From d9bf1904b1a064e1c0da6103def1f0f2549666d4 Mon Sep 17 00:00:00 2001 From: oliver-s-lee Date: Mon, 20 Jan 2025 16:35:27 +0000 Subject: [PATCH 1/3] Added old Orca 4.x main tests to regressions --- ORCA/ORCA4.1/Trp_polar.out | 1057 + ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out | 2900 + ORCA/ORCA4.1/dvb_gopt.inp | 33 + ORCA/ORCA4.1/dvb_gopt.out | 6781 ++ ORCA/ORCA4.1/dvb_ir.inp | 27 + ORCA/ORCA4.1/dvb_ir.out | 2006 + ORCA/ORCA4.1/dvb_nmr.inp | 24 + ORCA/ORCA4.1/dvb_nmr.out | 1805 + ORCA/ORCA4.1/dvb_raman.inp | 31 + ORCA/ORCA4.1/dvb_raman.out | 2203 + ORCA/ORCA4.1/dvb_rocis.inp | 38 + ORCA/ORCA4.1/dvb_rocis.out | 2343 + ORCA/ORCA4.1/dvb_sp.inp | 34 + ORCA/ORCA4.1/dvb_sp.out | 3003 + ORCA/ORCA4.1/dvb_sp_un.inp | 34 + ORCA/ORCA4.1/dvb_sp_un.out | 4280 + ORCA/ORCA4.1/dvb_td.inp | 38 + ORCA/ORCA4.1/dvb_td.out | 3371 + ORCA/ORCA4.1/water_ccsd.inp | 7 + ORCA/ORCA4.1/water_ccsd.out | 848 + ORCA/ORCA4.1/water_ccsd_t.inp | 7 + ORCA/ORCA4.1/water_ccsd_t.out | 876 + ORCA/ORCA4.1/water_mp2.inp | 11 + ORCA/ORCA4.1/water_mp2.out | 635 + ORCA/ORCA4.1/water_mp3.inp | 11 + ORCA/ORCA4.1/water_mp3.out | 711 + ORCA/ORCA4.2/Trp_polar.out | 1042 + ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out | 2906 + ORCA/ORCA4.2/dvb_gopt.inp | 33 + ORCA/ORCA4.2/dvb_gopt.out | 6793 ++ ORCA/ORCA4.2/dvb_ir.inp | 27 + ORCA/ORCA4.2/dvb_ir.out | 2030 + ORCA/ORCA4.2/dvb_nmr.inp | 24 + ORCA/ORCA4.2/dvb_nmr.out | 1804 + ORCA/ORCA4.2/dvb_raman.inp | 31 + ORCA/ORCA4.2/dvb_raman.out | 2227 + ORCA/ORCA4.2/dvb_rocis.inp | 38 + ORCA/ORCA4.2/dvb_rocis.out | 2350 + ORCA/ORCA4.2/dvb_scan.inp | 35 + ORCA/ORCA4.2/dvb_scan.out | 93237 ++++++++++++++++++ ORCA/ORCA4.2/dvb_scan_unrelaxed.inp | 87 + ORCA/ORCA4.2/dvb_scan_unrelaxed.out | 4466 + ORCA/ORCA4.2/dvb_sp.inp | 35 + ORCA/ORCA4.2/dvb_sp.out | 3042 + ORCA/ORCA4.2/dvb_sp_un.inp | 35 + ORCA/ORCA4.2/dvb_sp_un.out | 4319 + ORCA/ORCA4.2/dvb_td.inp | 38 + ORCA/ORCA4.2/dvb_td.out | 3369 + ORCA/ORCA4.2/water_ccsd.inp | 7 + ORCA/ORCA4.2/water_ccsd.out | 855 + ORCA/ORCA4.2/water_ccsd_t.inp | 7 + ORCA/ORCA4.2/water_ccsd_t.out | 884 + ORCA/ORCA4.2/water_mp2.inp | 11 + ORCA/ORCA4.2/water_mp2.out | 641 + ORCA/ORCA4.2/water_mp3.inp | 11 + ORCA/ORCA4.2/water_mp3.out | 720 + regressionfiles.yaml | 56 + 57 files changed, 164274 insertions(+) create mode 100644 ORCA/ORCA4.1/Trp_polar.out create mode 100644 ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out create mode 100644 ORCA/ORCA4.1/dvb_gopt.inp create mode 100644 ORCA/ORCA4.1/dvb_gopt.out create mode 100644 ORCA/ORCA4.1/dvb_ir.inp create mode 100644 ORCA/ORCA4.1/dvb_ir.out create mode 100644 ORCA/ORCA4.1/dvb_nmr.inp create mode 100644 ORCA/ORCA4.1/dvb_nmr.out create mode 100644 ORCA/ORCA4.1/dvb_raman.inp create mode 100644 ORCA/ORCA4.1/dvb_raman.out create mode 100644 ORCA/ORCA4.1/dvb_rocis.inp create mode 100644 ORCA/ORCA4.1/dvb_rocis.out create mode 100644 ORCA/ORCA4.1/dvb_sp.inp create mode 100644 ORCA/ORCA4.1/dvb_sp.out create mode 100644 ORCA/ORCA4.1/dvb_sp_un.inp create mode 100644 ORCA/ORCA4.1/dvb_sp_un.out create mode 100644 ORCA/ORCA4.1/dvb_td.inp create mode 100644 ORCA/ORCA4.1/dvb_td.out create mode 100644 ORCA/ORCA4.1/water_ccsd.inp create mode 100644 ORCA/ORCA4.1/water_ccsd.out create mode 100644 ORCA/ORCA4.1/water_ccsd_t.inp create mode 100644 ORCA/ORCA4.1/water_ccsd_t.out create mode 100644 ORCA/ORCA4.1/water_mp2.inp create mode 100644 ORCA/ORCA4.1/water_mp2.out create mode 100644 ORCA/ORCA4.1/water_mp3.inp create mode 100644 ORCA/ORCA4.1/water_mp3.out create mode 100644 ORCA/ORCA4.2/Trp_polar.out create mode 100644 ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out create mode 100644 ORCA/ORCA4.2/dvb_gopt.inp create mode 100644 ORCA/ORCA4.2/dvb_gopt.out create mode 100644 ORCA/ORCA4.2/dvb_ir.inp create mode 100644 ORCA/ORCA4.2/dvb_ir.out create mode 100644 ORCA/ORCA4.2/dvb_nmr.inp create mode 100644 ORCA/ORCA4.2/dvb_nmr.out create mode 100644 ORCA/ORCA4.2/dvb_raman.inp create mode 100644 ORCA/ORCA4.2/dvb_raman.out create mode 100644 ORCA/ORCA4.2/dvb_rocis.inp create mode 100644 ORCA/ORCA4.2/dvb_rocis.out create mode 100644 ORCA/ORCA4.2/dvb_scan.inp create mode 100644 ORCA/ORCA4.2/dvb_scan.out create mode 100644 ORCA/ORCA4.2/dvb_scan_unrelaxed.inp create mode 100644 ORCA/ORCA4.2/dvb_scan_unrelaxed.out create mode 100644 ORCA/ORCA4.2/dvb_sp.inp create mode 100644 ORCA/ORCA4.2/dvb_sp.out create mode 100644 ORCA/ORCA4.2/dvb_sp_un.inp create mode 100644 ORCA/ORCA4.2/dvb_sp_un.out create mode 100644 ORCA/ORCA4.2/dvb_td.inp create mode 100644 ORCA/ORCA4.2/dvb_td.out create mode 100644 ORCA/ORCA4.2/water_ccsd.inp create mode 100644 ORCA/ORCA4.2/water_ccsd.out create mode 100644 ORCA/ORCA4.2/water_ccsd_t.inp create mode 100644 ORCA/ORCA4.2/water_ccsd_t.out create mode 100644 ORCA/ORCA4.2/water_mp2.inp create mode 100644 ORCA/ORCA4.2/water_mp2.out create mode 100644 ORCA/ORCA4.2/water_mp3.inp create mode 100644 ORCA/ORCA4.2/water_mp3.out diff --git a/ORCA/ORCA4.1/Trp_polar.out b/ORCA/ORCA4.1/Trp_polar.out new file mode 100644 index 0000000..3711f76 --- /dev/null +++ b/ORCA/ORCA4.1/Trp_polar.out @@ -0,0 +1,1057 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = Trp_polar.inp +| 1> ! hf sto-3g nori verytightscf noautostart +| 2> +| 3> %elprop +| 4> polar 1 +| 5> end +| 6> +| 7> * xyz 0 1 +| 8> N -0.0699826875 0.3321987191 0.2821283177 +| 9> C 1.3728035449 0.0970713322 -0.0129587739 +| 10> C 2.0969275417 -0.0523593054 1.3682652221 +| 11> O 3.1382490088 -0.6563684788 1.5380162924 +| 12> C 1.9529664597 1.3136139853 -0.7956021969 +| 13> H 1.8442727348 2.2050605044 -0.1801631789 +| 14> H 1.3455899915 1.4594935008 -1.6885689523 +| 15> C 3.4053646872 1.1270611844 -1.1918075237 +| 16> C 4.4845249667 1.6235038050 -0.5598918002 +| 17> N 5.6509089647 1.2379326369 -1.2284610654 +| 18> H 6.6009314349 1.4112351003 -0.9028629397 +| 19> C 5.2921619642 0.4356274269 -2.3131617003 +| 20> C 3.8942019475 0.3557998019 -2.3263315791 +| 21> C 3.2659168792 -0.3832607567 -3.3431309548 +| 22> H 2.1864306677 -0.4577058843 -3.3815918670 +| 23> C 4.0381762333 -1.0087512639 -4.2870993776 +| 24> H 3.5696890585 -1.5824763141 -5.0755609734 +| 25> C 5.4445159165 -0.9194874753 -4.2519002882 +| 26> H 6.0229926396 -1.4277973542 -5.0130007062 +| 27> C 6.0869576238 -0.2024044961 -3.2767702726 +| 28> H 7.1656650647 -0.1287762497 -3.2458650647 +| 29> H 4.5457621618 2.2425310766 0.3253979653 +| 30> H -0.5159777859 0.7478905868 -0.5487661007 +| 31> H 1.5420526570 -0.8143939718 -0.5935463196 +| 32> H -0.5302278747 -0.5823989653 0.4084507634 +| 33> O 1.4575846656 0.5996887308 2.4093500287 +| 34> H 0.5990015339 0.8842421241 2.0047830456 +| 35> * +| 36> %pal +| 37> nprocs 4 +| 38> end +| 39> +| 40> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N -0.069983 0.332199 0.282128 + C 1.372804 0.097071 -0.012959 + C 2.096928 -0.052359 1.368265 + O 3.138249 -0.656368 1.538016 + C 1.952966 1.313614 -0.795602 + H 1.844273 2.205061 -0.180163 + H 1.345590 1.459494 -1.688569 + C 3.405365 1.127061 -1.191808 + C 4.484525 1.623504 -0.559892 + N 5.650909 1.237933 -1.228461 + H 6.600931 1.411235 -0.902863 + C 5.292162 0.435627 -2.313162 + C 3.894202 0.355800 -2.326332 + C 3.265917 -0.383261 -3.343131 + H 2.186431 -0.457706 -3.381592 + C 4.038176 -1.008751 -4.287099 + H 3.569689 -1.582476 -5.075561 + C 5.444516 -0.919487 -4.251900 + H 6.022993 -1.427797 -5.013001 + C 6.086958 -0.202404 -3.276770 + H 7.165665 -0.128776 -3.245865 + H 4.545762 2.242531 0.325398 + H -0.515978 0.747891 -0.548766 + H 1.542053 -0.814394 -0.593546 + H -0.530228 -0.582399 0.408451 + O 1.457585 0.599689 2.409350 + H 0.599002 0.884242 2.004783 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 -0.132248 0.627765 0.533145 + 1 C 6.0000 0 12.011 2.594223 0.183438 -0.024489 + 2 C 6.0000 0 12.011 3.962619 -0.098945 2.585647 + 3 O 8.0000 0 15.999 5.930431 -1.240357 2.906430 + 4 C 6.0000 0 12.011 3.690572 2.482371 -1.503470 + 5 H 1.0000 0 1.008 3.485170 4.166960 -0.340459 + 6 H 1.0000 0 1.008 2.542797 2.758043 -3.190933 + 7 C 6.0000 0 12.011 6.435207 2.129837 -2.252190 + 8 C 6.0000 0 12.011 8.474524 3.067978 -1.058042 + 9 N 7.0000 0 14.007 10.678670 2.339354 -2.321455 + 10 H 1.0000 0 1.008 12.473953 2.666848 -1.706164 + 11 C 6.0000 0 12.011 10.000737 0.823217 -4.371242 + 12 C 6.0000 0 12.011 7.358975 0.672364 -4.396130 + 13 C 6.0000 0 12.011 6.171688 -0.724258 -6.317602 + 14 H 1.0000 0 1.008 4.131755 -0.864939 -6.390283 + 15 C 6.0000 0 12.011 7.631047 -1.906264 -8.101444 + 16 H 1.0000 0 1.008 6.745735 -2.990447 -9.591420 + 17 C 6.0000 0 12.011 10.288644 -1.737580 -8.034927 + 18 H 1.0000 0 1.008 11.381807 -2.698146 -9.473198 + 19 C 6.0000 0 12.011 11.502683 -0.382489 -6.192198 + 20 H 1.0000 0 1.008 13.541145 -0.243352 -6.133796 + 21 H 1.0000 0 1.008 8.590246 4.237770 0.614913 + 22 H 1.0000 0 1.008 -0.975057 1.413308 -1.037018 + 23 H 1.0000 0 1.008 2.914057 -1.538982 -1.121640 + 24 H 1.0000 0 1.008 -1.001985 -1.100575 0.771860 + 25 O 8.0000 0 15.999 2.754436 1.133247 4.553012 + 26 H 1.0000 0 1.008 1.131949 1.670975 3.788491 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.491305935113 0.00000000 0.00000000 + C 2 1 0 1.566673164805 106.72365981 0.00000000 + O 3 2 1 1.215727315340 124.49866572 155.18362871 + C 2 1 3 1.558555665379 109.65946420 240.65907548 + H 5 2 1 1.088694818177 108.54820143 60.13557139 + H 5 2 1 1.089759897140 107.96863095 304.08157135 + C 5 2 1 1.516984251650 113.05156549 182.61744090 + C 8 5 2 1.345496066886 126.86047805 260.94756482 + N 9 8 5 1.398607028021 110.03893321 180.16031552 + H 10 9 8 1.019112642040 125.29720162 186.05425378 + C 10 9 8 1.396054629201 108.39355884 358.55361147 + C 12 10 9 1.400299290763 107.25423583 1.36903289 + C 13 12 10 1.405287730947 118.88974334 178.95528724 + H 14 13 12 1.082733485032 120.50461100 180.34641959 + C 14 13 12 1.370656509792 119.10475913 0.30958963 + H 16 14 13 1.081809758798 119.99794868 179.92644780 + C 16 14 13 1.409609273662 121.06570423 359.93210119 + H 18 16 14 1.082722539913 119.06212765 179.90281191 + C 18 16 14 1.370334956739 121.24108189 359.80899075 + H 20 18 16 1.081658908157 121.56690043 180.12212413 + H 9 8 5 1.081980926795 129.84880591 359.51679045 + H 1 2 3 1.030580851363 108.82899117 160.87613217 + H 2 1 3 1.093844669304 112.71190527 118.98184431 + H 1 2 3 1.031635554321 108.42525869 274.87783785 + O 3 2 1 1.384840615113 113.85897902 333.82396940 + H 26 3 2 0.990863296067 103.19754197 8.67357014 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.818159799254 0.00000000 0.00000000 + C 2 1 0 2.960583222846 106.72365981 0.00000000 + O 3 2 1 2.297391679519 124.49866572 155.18362871 + C 2 1 3 2.945243372038 109.65946420 240.65907548 + H 5 2 1 2.057335049773 108.54820143 60.13557139 + H 5 2 1 2.059347757325 107.96863095 304.08157135 + C 5 2 1 2.866684785090 113.05156549 182.61744090 + C 8 5 2 2.542619080682 126.86047805 260.94756482 + N 9 8 5 2.642984251938 110.03893321 180.16031552 + H 10 9 8 1.925843793072 125.29720162 186.05425378 + C 10 9 8 2.638160917183 108.39355884 358.55361147 + C 12 10 9 2.646182165067 107.25423583 1.36903289 + C 13 12 10 2.655608950850 118.88974334 178.95528724 + H 14 13 12 2.046069762736 120.50461100 180.34641959 + C 14 13 12 2.590165427184 119.10475913 0.30958963 + H 16 14 13 2.044324173132 119.99794868 179.92644780 + C 16 14 13 2.663775483056 121.06570423 359.93210119 + H 18 16 14 2.046049079459 119.06212765 179.90281191 + C 18 16 14 2.589557779976 121.24108189 359.80899075 + H 20 18 16 2.044039106734 121.56690043 180.12212413 + H 9 8 5 2.044647633768 129.84880591 359.51679045 + H 1 2 3 1.947515567940 108.82899117 160.87613217 + H 2 1 3 2.067066858034 112.71190527 118.98184431 + H 1 2 3 1.949508667682 108.42525869 274.87783785 + O 3 2 1 2.616969501694 113.85897902 333.82396940 + H 26 3 2 1.872460265721 103.19754197 8.67357014 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 3 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 4 Type H : 3s contracted to 1s pattern {3} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3O basis set group => 3 +Atom 4C basis set group => 2 +Atom 5H basis set group => 4 +Atom 6H basis set group => 4 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9N basis set group => 1 +Atom 10H basis set group => 4 +Atom 11C basis set group => 2 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15C basis set group => 2 +Atom 16H basis set group => 4 +Atom 17C basis set group => 2 +Atom 18H basis set group => 4 +Atom 19C basis set group => 2 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +Atom 24H basis set group => 4 +Atom 25O basis set group => 3 +Atom 26H basis set group => 4 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 171 + # of primitive gaussian functions ... 261 + # of contracted shells ... 57 + # of contracted basis functions ... 87 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... Trp_polar + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 108 + Basis Dimension Dim .... 87 + Nuclear Repulsion ENuc .... 957.1063300750 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-12 Eh + Primitive CutOff TCut .... 1.000e-14 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-09 Eh + 1-El. energy change .... 1.000e-06 Eh + Orbital Gradient TolG .... 2.000e-06 + Orbital Rotation angle TolX .... 2.000e-06 + DIIS Error TolErr .... 1.000e-08 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.690e-01 +Time for diagonalization ... 0.049 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.050 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 34580 ( 0.0 sec) +# of grid points (after weights+screening) ... 31273 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 31273 +Total number of batches ... 502 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1158 +Average number of shells per batch ... 39.53 (69.35%) +Average number of basis functions per batch ... 66.65 (76.60%) +Average number of large shells per batch ... 28.03 (70.92%) +Average number of large basis fcns per batch ... 47.64 (71.48%) +Maximum spatial batch extension ... 17.58, 18.43, 19.08 au +Average spatial batch extension ... 0.71, 0.73, 0.71 au + +Time for grid setup = 0.241 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.5 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -673.3634917598 0.000000000000 0.05966671 0.00307951 0.1267472 0.7000 + 1 -673.4304557917 -0.066964031904 0.05066567 0.00260967 0.0934906 0.7000 + ***Turning on DIIS*** + 2 -673.4771792649 -0.046723473192 0.11295104 0.00619410 0.0653610 0.0000 + 3 -673.4953637250 -0.018184460132 0.03342482 0.00145993 0.0300041 0.0000 + 4 -673.6424583953 -0.147094670327 0.01749190 0.00057331 0.0093535 0.0000 + 5 -673.6021038798 0.040354515550 0.01097899 0.00043526 0.0050997 0.0000 + 6 -673.5908113378 0.011292542001 0.00613796 0.00023447 0.0026427 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -673.59136004 -0.0005486985 0.002006 0.002006 0.002681 0.000102 + *** Restarting incremental Fock matrix formation *** + 8 -673.59056823 0.0007918034 0.000531 0.000821 0.001016 0.000032 + 9 -673.59057024 -0.0000020035 0.000191 0.000530 0.000932 0.000035 + 10 -673.59057108 -0.0000008451 0.000021 0.000033 0.000095 0.000004 + 11 -673.59057111 -0.0000000284 0.000009 0.000021 0.000027 0.000002 + 12 -673.59057111 -0.0000000048 0.000005 0.000012 0.000010 0.000001 + 13 -673.59057112 -0.0000000005 0.000002 0.000006 0.000007 0.000000 + 14 -673.59057112 -0.0000000001 0.000001 0.000001 0.000002 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -673.59057112 Eh -18329.33129 eV + +Components: +Nuclear Repulsion : 957.10633007 Eh 26044.18730 eV +Electronic Energy : -1630.69690119 Eh -44373.51859 eV +One Electron Energy: -2824.79616521 Eh -76866.61148 eV +Two Electron Energy: 1194.09926402 Eh 32493.09289 eV + +Virial components: +Potential Energy : -1341.04654830 Eh -36491.73178 eV +Kinetic Energy : 667.45597718 Eh 18162.40050 eV +Virial Ratio : 2.00919101 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.3419e-11 Tolerance : 1.0000e-09 + Last MAX-Density change ... 6.6215e-07 Tolerance : 1.0000e-08 + Last RMS-Density change ... 3.7262e-08 Tolerance : 1.0000e-09 + Last Orbital Gradient ... 2.5645e-07 Tolerance : 2.0000e-06 + Last Orbital Rotation ... 6.2607e-07 Tolerance : 2.0000e-06 + + **** THE GBW FILE WAS UPDATED (Trp_polar.gbw) **** + **** DENSITY FILE WAS UPDATED (Trp_polar.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (Trp_polar.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.269003 -551.5476 + 1 2.0000 -20.242282 -550.8205 + 2 2.0000 -15.389725 -418.7757 + 3 2.0000 -15.345429 -417.5703 + 4 2.0000 -11.148169 -303.3571 + 5 2.0000 -11.098471 -302.0048 + 6 2.0000 -11.068074 -301.1776 + 7 2.0000 -11.065152 -301.0981 + 8 2.0000 -11.063363 -301.0494 + 9 2.0000 -11.025404 -300.0165 + 10 2.0000 -11.025268 -300.0128 + 11 2.0000 -11.023906 -299.9757 + 12 2.0000 -11.016042 -299.7618 + 13 2.0000 -11.014915 -299.7311 + 14 2.0000 -11.011548 -299.6395 + 15 2.0000 -1.347680 -36.6722 + 16 2.0000 -1.257839 -34.2275 + 17 2.0000 -1.219988 -33.1976 + 18 2.0000 -1.153790 -31.3962 + 19 2.0000 -1.074547 -29.2399 + 20 2.0000 -1.025525 -27.9059 + 21 2.0000 -0.959273 -26.1032 + 22 2.0000 -0.936776 -25.4910 + 23 2.0000 -0.913338 -24.8532 + 24 2.0000 -0.837641 -22.7934 + 25 2.0000 -0.783051 -21.3079 + 26 2.0000 -0.749374 -20.3915 + 27 2.0000 -0.710598 -19.3364 + 28 2.0000 -0.692634 -18.8475 + 29 2.0000 -0.669163 -18.2089 + 30 2.0000 -0.648389 -17.6436 + 31 2.0000 -0.616892 -16.7865 + 32 2.0000 -0.602324 -16.3901 + 33 2.0000 -0.598357 -16.2821 + 34 2.0000 -0.580763 -15.8034 + 35 2.0000 -0.556460 -15.1421 + 36 2.0000 -0.542814 -14.7707 + 37 2.0000 -0.536860 -14.6087 + 38 2.0000 -0.524088 -14.2612 + 39 2.0000 -0.517742 -14.0885 + 40 2.0000 -0.497935 -13.5495 + 41 2.0000 -0.487160 -13.2563 + 42 2.0000 -0.478774 -13.0281 + 43 2.0000 -0.459727 -12.5098 + 44 2.0000 -0.444625 -12.0989 + 45 2.0000 -0.438477 -11.9316 + 46 2.0000 -0.416688 -11.3387 + 47 2.0000 -0.413912 -11.2631 + 48 2.0000 -0.369715 -10.0604 + 49 2.0000 -0.328525 -8.9396 + 50 2.0000 -0.325620 -8.8606 + 51 2.0000 -0.306745 -8.3470 + 52 2.0000 -0.242586 -6.6011 + 53 2.0000 -0.225669 -6.1408 + 54 0.0000 0.247577 6.7369 + 55 0.0000 0.295186 8.0324 + 56 0.0000 0.318510 8.6671 + 57 0.0000 0.369440 10.0530 + 58 0.0000 0.521849 14.2002 + 59 0.0000 0.533597 14.5199 + 60 0.0000 0.560985 15.2652 + 61 0.0000 0.568573 15.4716 + 62 0.0000 0.578367 15.7382 + 63 0.0000 0.612577 16.6691 + 64 0.0000 0.616758 16.7828 + 65 0.0000 0.626559 17.0495 + 66 0.0000 0.644066 17.5259 + 67 0.0000 0.653055 17.7705 + 68 0.0000 0.677437 18.4340 + 69 0.0000 0.685125 18.6432 + 70 0.0000 0.691117 18.8063 + 71 0.0000 0.716694 19.5022 + 72 0.0000 0.722606 19.6631 + 73 0.0000 0.742018 20.1913 + 74 0.0000 0.744633 20.2625 + 75 0.0000 0.754213 20.5232 + 76 0.0000 0.771006 20.9801 + 77 0.0000 0.802945 21.8492 + 78 0.0000 0.825684 22.4680 + 79 0.0000 0.883595 24.0439 + 80 0.0000 0.913203 24.8495 + 81 0.0000 0.959774 26.1168 + 82 0.0000 0.964834 26.2545 + 83 0.0000 1.004077 27.3223 + 84 0.0000 1.086207 29.5572 + 85 0.0000 1.144885 31.1539 + 86 0.0000 1.173945 31.9447 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.405350 + 1 C : 0.019228 + 2 C : 0.298919 + 3 O : -0.260769 + 4 C : -0.106000 + 5 H : 0.066640 + 6 H : 0.060788 + 7 C : -0.035657 + 8 C : 0.043391 + 9 N : -0.321558 + 10 H : 0.216300 + 11 C : 0.105706 + 12 C : -0.023661 + 13 C : -0.064892 + 14 H : 0.055242 + 15 C : -0.075176 + 16 H : 0.056995 + 17 C : -0.059357 + 18 H : 0.060758 + 19 C : -0.082603 + 20 H : 0.061584 + 21 H : 0.077314 + 22 H : 0.163263 + 23 H : 0.065997 + 24 H : 0.161111 + 25 O : -0.312239 + 26 H : 0.234025 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.586920 s : 3.586920 + pz : 1.488892 p : 3.818429 + px : 1.041243 + py : 1.288295 + 1 C s : 3.173957 s : 3.173957 + pz : 0.967902 p : 2.806814 + px : 0.842205 + py : 0.996707 + 2 C s : 3.097178 s : 3.097178 + pz : 0.875913 p : 2.603903 + px : 0.859748 + py : 0.868242 + 3 O s : 3.863995 s : 3.863995 + pz : 1.840501 p : 4.396774 + px : 1.276287 + py : 1.279986 + 4 C s : 3.172545 s : 3.172545 + pz : 0.992693 p : 2.933455 + px : 0.974743 + py : 0.966019 + 5 H s : 0.933360 s : 0.933360 + 6 H s : 0.939212 s : 0.939212 + 7 C s : 3.103994 s : 3.103994 + pz : 0.979824 p : 2.931663 + px : 0.911263 + py : 1.040576 + 8 C s : 3.106307 s : 3.106307 + pz : 0.974691 p : 2.850302 + px : 0.859053 + py : 1.016558 + 9 N s : 3.431541 s : 3.431541 + pz : 1.285966 p : 3.890018 + px : 1.095115 + py : 1.508937 + 10 H s : 0.783700 s : 0.783700 + 11 C s : 3.081357 s : 3.081357 + pz : 0.897011 p : 2.812937 + px : 0.966449 + py : 0.949477 + 12 C s : 3.104393 s : 3.104393 + pz : 0.976538 p : 2.919268 + px : 0.929731 + py : 1.012999 + 13 C s : 3.124292 s : 3.124292 + pz : 0.973878 p : 2.940600 + px : 0.977924 + py : 0.988797 + 14 H s : 0.944758 s : 0.944758 + 15 C s : 3.119013 s : 3.119013 + pz : 0.991714 p : 2.956163 + px : 0.949838 + py : 1.014611 + 16 H s : 0.943005 s : 0.943005 + 17 C s : 3.124120 s : 3.124120 + pz : 0.981321 p : 2.935237 + px : 0.962724 + py : 0.991193 + 18 H s : 0.939242 s : 0.939242 + 19 C s : 3.114936 s : 3.114936 + pz : 0.978300 p : 2.967667 + px : 0.972557 + py : 1.016811 + 20 H s : 0.938416 s : 0.938416 + 21 H s : 0.922686 s : 0.922686 + 22 H s : 0.836737 s : 0.836737 + 23 H s : 0.934003 s : 0.934003 + 24 H s : 0.838889 s : 0.838889 + 25 O s : 3.825766 s : 3.825766 + pz : 1.497218 p : 4.486472 + px : 1.303970 + py : 1.685284 + 26 H s : 0.765975 s : 0.765975 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.264839 + 1 C : 0.032755 + 2 C : 0.212022 + 3 O : -0.204166 + 4 C : -0.038159 + 5 H : 0.032935 + 6 H : 0.028721 + 7 C : -0.052782 + 8 C : 0.033640 + 9 N : -0.146889 + 10 H : 0.148410 + 11 C : 0.071719 + 12 C : -0.031417 + 13 C : -0.032462 + 14 H : 0.025390 + 15 C : -0.049218 + 16 H : 0.026368 + 17 C : -0.028244 + 18 H : 0.029221 + 19 C : -0.059122 + 20 H : 0.030688 + 21 H : 0.042198 + 22 H : 0.107516 + 23 H : 0.028066 + 24 H : 0.105779 + 25 O : -0.219012 + 26 H : 0.170882 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.391789 s : 3.391789 + pz : 1.499007 p : 3.873051 + px : 1.069283 + py : 1.304761 + 1 C s : 3.048852 s : 3.048852 + pz : 1.005171 p : 2.918393 + px : 0.891931 + py : 1.021292 + 2 C s : 3.060812 s : 3.060812 + pz : 0.919121 p : 2.727166 + px : 0.913953 + py : 0.894091 + 3 O s : 3.750536 s : 3.750536 + pz : 1.843273 p : 4.453630 + px : 1.316575 + py : 1.293782 + 4 C s : 3.012039 s : 3.012039 + pz : 1.019264 p : 3.026120 + px : 1.009025 + py : 0.997831 + 5 H s : 0.967065 s : 0.967065 + 6 H s : 0.971279 s : 0.971279 + 7 C s : 3.009646 s : 3.009646 + pz : 1.017887 p : 3.043136 + px : 0.964932 + py : 1.060317 + 8 C s : 3.009592 s : 3.009592 + pz : 1.000432 p : 2.956768 + px : 0.926818 + py : 1.029517 + 9 N s : 3.233621 s : 3.233621 + pz : 1.297988 p : 3.913268 + px : 1.104294 + py : 1.510986 + 10 H s : 0.851590 s : 0.851590 + 11 C s : 2.999744 s : 2.999744 + pz : 0.941367 p : 2.928537 + px : 1.012773 + py : 0.974397 + 12 C s : 3.007151 s : 3.007151 + pz : 1.007539 p : 3.024267 + px : 0.988340 + py : 1.028388 + 13 C s : 3.004563 s : 3.004563 + pz : 1.010557 p : 3.027899 + px : 1.010470 + py : 1.006872 + 14 H s : 0.974610 s : 0.974610 + 15 C s : 3.002017 s : 3.002017 + pz : 1.018380 p : 3.047202 + px : 1.001626 + py : 1.027196 + 16 H s : 0.973632 s : 0.973632 + 17 C s : 3.004998 s : 3.004998 + pz : 1.008427 p : 3.023246 + px : 1.009239 + py : 1.005580 + 18 H s : 0.970779 s : 0.970779 + 19 C s : 2.998616 s : 2.998616 + pz : 1.018093 p : 3.060505 + px : 1.006215 + py : 1.036197 + 20 H s : 0.969312 s : 0.969312 + 21 H s : 0.957802 s : 0.957802 + 22 H s : 0.892484 s : 0.892484 + 23 H s : 0.971934 s : 0.971934 + 24 H s : 0.894221 s : 0.894221 + 25 O s : 3.690736 s : 3.690736 + pz : 1.515983 p : 4.528276 + px : 1.320538 + py : 1.691756 + 26 H s : 0.829118 s : 0.829118 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.4053 7.0000 -0.4053 2.9637 2.9637 0.0000 + 1 C 5.9808 6.0000 0.0192 3.9355 3.9355 -0.0000 + 2 C 5.7011 6.0000 0.2989 3.9089 3.9089 0.0000 + 3 O 8.2608 8.0000 -0.2608 2.1565 2.1565 -0.0000 + 4 C 6.1060 6.0000 -0.1060 3.9631 3.9631 -0.0000 + 5 H 0.9334 1.0000 0.0666 0.9956 0.9956 -0.0000 + 6 H 0.9392 1.0000 0.0608 0.9963 0.9963 -0.0000 + 7 C 6.0357 6.0000 -0.0357 3.9645 3.9645 -0.0000 + 8 C 5.9566 6.0000 0.0434 3.9290 3.9290 -0.0000 + 9 N 7.3216 7.0000 -0.3216 3.3051 3.3051 -0.0000 + 10 H 0.7837 1.0000 0.2163 0.9532 0.9532 -0.0000 + 11 C 5.8943 6.0000 0.1057 3.9395 3.9395 -0.0000 + 12 C 6.0237 6.0000 -0.0237 3.9773 3.9773 -0.0000 + 13 C 6.0649 6.0000 -0.0649 3.9799 3.9799 -0.0000 + 14 H 0.9448 1.0000 0.0552 0.9969 0.9969 -0.0000 + 15 C 6.0752 6.0000 -0.0752 3.9780 3.9780 -0.0000 + 16 H 0.9430 1.0000 0.0570 0.9968 0.9968 -0.0000 + 17 C 6.0594 6.0000 -0.0594 3.9791 3.9791 -0.0000 + 18 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + 19 C 6.0826 6.0000 -0.0826 3.9759 3.9759 -0.0000 + 20 H 0.9384 1.0000 0.0616 0.9962 0.9962 -0.0000 + 21 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 + 22 H 0.8367 1.0000 0.1633 0.9733 0.9733 -0.0000 + 23 H 0.9340 1.0000 0.0660 0.9956 0.9956 -0.0000 + 24 H 0.8389 1.0000 0.1611 0.9740 0.9740 0.0000 + 25 O 8.3122 8.0000 -0.3122 2.1247 2.1247 -0.0000 + 26 H 0.7660 1.0000 0.2340 0.9452 0.9452 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-N , 1-C ) : 0.9684 B( 0-N , 22-H ) : 0.9436 B( 0-N , 24-H ) : 0.9487 +B( 1-C , 2-C ) : 0.9085 B( 1-C , 4-C ) : 0.9664 B( 1-C , 23-H ) : 0.9601 +B( 2-C , 3-O ) : 1.9269 B( 2-C , 25-O ) : 1.0303 B( 3-O , 25-O ) : 0.1444 +B( 4-C , 5-H ) : 0.9731 B( 4-C , 6-H ) : 0.9690 B( 4-C , 7-C ) : 0.9997 +B( 7-C , 8-C ) : 1.6846 B( 7-C , 12-C ) : 1.1369 B( 8-C , 9-N ) : 1.1041 +B( 8-C , 21-H ) : 0.9696 B( 9-N , 10-H ) : 0.9136 B( 9-N , 11-C ) : 1.0919 +B( 11-C , 12-C ) : 1.3387 B( 11-C , 19-C ) : 1.3046 B( 12-C , 13-C ) : 1.3076 +B( 13-C , 14-H ) : 0.9713 B( 13-C , 15-C ) : 1.5383 B( 13-C , 19-C ) : 0.1093 +B( 15-C , 16-H ) : 0.9725 B( 15-C , 17-C ) : 1.3286 B( 17-C , 18-H ) : 0.9721 +B( 17-C , 19-C ) : 1.5353 B( 19-C , 20-H ) : 0.9710 B( 25-O , 26-H ) : 0.8829 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 18 sec + +Total time .... 18.388 sec +Sum of individual times .... 18.017 sec ( 98.0%) + +Fock matrix formation .... 17.407 sec ( 94.7%) +Diagonalization .... 0.012 sec ( 0.1%) +Density matrix formation .... 0.005 sec ( 0.0%) +Population analysis .... 0.004 sec ( 0.0%) +Initial guess .... 0.271 sec ( 1.5%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.006 sec ( 0.0%) +SOSCF solution .... 0.071 sec ( 0.4%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -673.590571115295 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Polarizability + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... Analytic (CP-SCF) +GBWName ... Trp_polar.gbw +Electron density file ... Trp_polar.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 6.318125, 0.497235 -2.037981) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 4.95149 -0.37148 3.66893 +Nuclear contribution : -5.42657 0.74711 -4.54690 + ----------------------------------------- +Total Dipole Moment : -0.47508 0.37562 -0.87797 + ----------------------------------------- +Magnitude (a.u.) : 1.06659 +Magnitude (Debye) : 2.71106 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.041207 0.012052 0.010603 +Rotational constants in MHz : 1235.348920 361.309175 317.877149 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.347124 0.739408 -0.685857 +x,y,z [Debye]: -0.882318 1.879425 -1.743311 + + +Transforming and storing MO dipole integrals ... done + + ... starting polarizability calculation + +Opening the Dipole integral file ... (Trp_polar.dmo.tmp) done +Reading Dipole-MO integrals ... done +Solving CP-SCF equations ... + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Trp_polar.gbw +Input Perturbation ... Trp_polar.cpv.tmp +Wavefunction output ... Trp_polar.cpu.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 53 to 54... 86 +Variables per vector in CP-SCF ... 1782 +Number of vectors sought ... 3 + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.333198796618 + CP-SCF ITERATION 2: 0.045982821052 + CP-SCF ITERATION 3: 0.006711990474 + CP-SCF ITERATION 4: 0.001004784184 + CP-SCF ITERATION 5: 0.000126249070 + CP-SCF ITERATION 6: 0.000013690466 + CP-SCF ITERATION 7: 0.000002752577 + CP-SCF ITERATION 8: 0.000000982579 +done +Reading CP-SCF coefficients ... done +Doing the polarizability tensor ... done +Cleaning up ... done + +------------------------- +THE POLARIZABILITY TENSOR +------------------------- + +The raw cartesian tensor (atomic units): + 95.11588 -2.27872 -3.77558 + -2.27872 49.99644 30.42131 + -3.77558 30.42131 77.26081 +diagonalized tensor: + 30.29227 91.53687 100.54400 + + -0.00217 -0.77628 -0.63039 + 0.83924 -0.34419 0.42096 + -0.54375 -0.52813 0.65223 + +Isotropic polarizability : 74.12438 + + +Timings for individual modules: + +Sum of individual times ... 30.905 sec (= 0.515 min) +GTO integral calculation ... 0.659 sec (= 0.011 min) 2.1 % +SCF iterations ... 18.624 sec (= 0.310 min) 60.3 % +Solution of CP-SCF eqns. ... 11.621 sec (= 0.194 min) 37.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 275 msec diff --git a/ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out b/ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out new file mode 100644 index 0000000..cd0b6ff --- /dev/null +++ b/ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out @@ -0,0 +1,2900 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the atom-pairwise dispersion correction +with the zero-damping scheme (D30) +Cite in your paper: +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_dispersion_bp86_d3zero.in +| 1> ! rks bp86 sto-3g nori nousesym noautostart d3zero verytightscf +| 2> +| 3> %output +| 4> PrintLevel Normal +| 5> Print[ P_Basis] 2 +| 6> Print[ P_MOs ] 1 +| 7> Print[ P_Overlap ] 1 +| 8> end +| 9> +| 10> * xyz 0 1 +| 11> C 0.27867948 -1.36683162 0.00000000 +| 12> C 1.32303041 -0.44173575 0.00000000 +| 13> C 1.04434506 0.92484978 0.00000000 +| 14> C -0.27867948 1.36683162 0.00000000 +| 15> C -1.32303041 0.44173575 0.00000000 +| 16> C -1.04434506 -0.92484978 0.00000000 +| 17> H 2.36595443 -0.79037726 0.00000000 +| 18> H 1.86746094 1.65407997 0.00000000 +| 19> H -2.36595443 0.79037726 0.00000000 +| 20> H -1.86746094 -1.65407997 0.00000000 +| 21> C -0.58659169 2.87589931 0.00000000 +| 22> C 0.36350188 3.80076420 0.00000000 +| 23> H -1.65647768 3.12394312 0.00000000 +| 24> H 0.14429560 4.87693235 0.00000000 +| 25> H 1.43338788 3.55272039 0.00000000 +| 26> C 0.58659169 -2.87589931 0.00000000 +| 27> C -0.36350188 -3.80076420 0.00000000 +| 28> H 1.65647768 -3.12394312 0.00000000 +| 29> H -0.14429560 -4.87693235 0.00000000 +| 30> H -1.43338788 -3.55272039 0.00000000 +| 31> * +| 32> +| 33> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.278679 -1.366832 0.000000 + C 1.323030 -0.441736 0.000000 + C 1.044345 0.924850 0.000000 + C -0.278679 1.366832 0.000000 + C -1.323030 0.441736 0.000000 + C -1.044345 -0.924850 0.000000 + H 2.365954 -0.790377 0.000000 + H 1.867461 1.654080 0.000000 + H -2.365954 0.790377 0.000000 + H -1.867461 -1.654080 0.000000 + C -0.586592 2.875899 0.000000 + C 0.363502 3.800764 0.000000 + H -1.656478 3.123943 0.000000 + H 0.144296 4.876932 0.000000 + H 1.433388 3.552720 0.000000 + C 0.586592 -2.875899 0.000000 + C -0.363502 -3.800764 0.000000 + H 1.656478 -3.123943 0.000000 + H -0.144296 -4.876932 0.000000 + H -1.433388 -3.552720 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.526628 -2.582937 0.000000 + 1 C 6.0000 0 12.011 2.500165 -0.834760 0.000000 + 2 C 6.0000 0 12.011 1.973526 1.747713 0.000000 + 3 C 6.0000 0 12.011 -0.526628 2.582937 0.000000 + 4 C 6.0000 0 12.011 -2.500165 0.834760 0.000000 + 5 C 6.0000 0 12.011 -1.973526 -1.747713 0.000000 + 6 H 1.0000 0 1.008 4.471006 -1.493597 0.000000 + 7 H 1.0000 0 1.008 3.528990 3.125758 0.000000 + 8 H 1.0000 0 1.008 -4.471006 1.493597 0.000000 + 9 H 1.0000 0 1.008 -3.528990 -3.125758 0.000000 + 10 C 6.0000 0 12.011 -1.108498 5.434662 0.000000 + 11 C 6.0000 0 12.011 0.686919 7.182403 0.000000 + 12 H 1.0000 0 1.008 -3.130289 5.903397 0.000000 + 13 H 1.0000 0 1.008 0.272679 9.216067 0.000000 + 14 H 1.0000 0 1.008 2.708711 6.713669 0.000000 + 15 C 6.0000 0 12.011 1.108498 -5.434662 0.000000 + 16 C 6.0000 0 12.011 -0.686919 -7.182403 0.000000 + 17 H 1.0000 0 1.008 3.130289 -5.903397 0.000000 + 18 H 1.0000 0 1.008 -0.272679 -9.216067 0.000000 + 19 H 1.0000 0 1.008 -2.708711 -6.713669 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395159931220 0.00000000 0.00000000 + C 2 1 0 1.394711990022 120.00864270 0.00000000 + C 3 2 1 1.394898519725 119.99907158 0.00000000 + C 4 3 2 1.395159931220 119.99228572 0.00000000 + C 5 4 3 1.394711990022 120.00864270 0.00000000 + H 2 1 3 1.099655134116 119.98078866 180.00000000 + H 3 2 1 1.099680145277 120.01279270 180.00000000 + H 5 4 3 1.099655134116 119.98078866 180.00000000 + H 6 5 4 1.099680145277 120.01279270 180.00000000 + C 4 3 2 1.540160777993 120.00529475 180.00000000 + C 11 4 3 1.325915855743 122.69669283 0.00000000 + H 11 4 3 1.098263066518 114.58532990 180.00000000 + H 12 11 4 1.098266488729 122.71593921 180.00000085 + H 12 11 4 1.098263076260 122.71797739 0.00000000 + C 1 2 3 1.540160777993 120.00241953 180.00000000 + C 16 1 2 1.325915855743 122.69669283 180.00000000 + H 16 1 2 1.098263066518 114.58532990 0.00000000 + H 17 16 1 1.098266488729 122.71593921 180.00000085 + H 17 16 1 1.098263076260 122.71797739 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636470183027 0.00000000 0.00000000 + C 2 1 0 2.635623696837 120.00864270 0.00000000 + C 3 2 1 2.635976186893 119.99907158 0.00000000 + C 4 3 2 2.636470183027 119.99228572 0.00000000 + C 5 4 3 2.635623696837 120.00864270 0.00000000 + H 2 1 3 2.078047045240 119.98078866 180.00000000 + H 3 2 1 2.078094309484 120.01279270 180.00000000 + H 5 4 3 2.078047045240 119.98078866 180.00000000 + H 6 5 4 2.078094309484 120.01279270 180.00000000 + C 4 3 2 2.910482072614 120.00529475 180.00000000 + C 11 4 3 2.505617843978 122.69669283 0.00000000 + H 11 4 3 2.075416418720 114.58532990 180.00000000 + H 12 11 4 2.075422885762 122.71593921 180.00000085 + H 12 11 4 2.075416437129 122.71797739 0.00000000 + C 1 2 3 2.910482072614 120.00241953 180.00000000 + C 16 1 2 2.505617843978 122.69669283 180.00000000 + H 16 1 2 2.075416418720 114.58532990 0.00000000 + H 17 16 1 2.075422885762 122.71593921 180.00000085 + H 17 16 1 2.075416437129 122.71797739 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... P86 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Density functional embedding theory .... OFF + + +General Settings: + Integral files IntName .... dvb_dispersion_bp86_d3zero + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.0061360697 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-12 Eh + Primitive CutOff TCut .... 1.000e-14 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-09 Eh + 1-El. energy change .... 1.000e-06 Eh + Orbital Gradient TolG .... 2.000e-06 + Orbital Rotation angle TolX .... 2.000e-06 + DIIS Error TolErr .... 1.000e-08 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.714e-01 +Time for diagonalization ... 0.114 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.116 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 + 1 0.248362 1.000000 0.000000 0.000000 0.000000 0.037948 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 1.000000 0.000000 0.047095 + 4 0.000000 0.000000 0.000000 0.000000 1.000000 0.041717 + 5 0.000001 0.037948 0.000000 0.047095 0.041717 1.000000 + 6 0.037948 0.367071 0.000000 0.291669 0.258363 0.248362 + 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 + 8 -0.047095 -0.291669 0.000000 -0.089353 -0.269513 0.000000 + 9 -0.041717 -0.258363 0.000000 -0.269513 -0.023834 -0.000000 + 10 0.000000 0.001843 0.000000 0.001344 0.004024 0.000001 + 11 0.001843 0.061276 0.000000 0.028565 0.085498 0.037989 + 12 0.000000 0.000000 0.025662 0.000000 0.000000 0.000000 + 13 -0.001344 -0.028565 0.000000 0.010958 -0.044008 0.012585 + 14 -0.004024 -0.085498 0.000000 -0.044008 -0.106056 -0.061711 + 15 0.000000 0.000422 0.000000 -0.000224 0.001098 0.000000 + 16 0.000422 0.026385 0.000000 -0.008467 0.041527 0.001845 + 17 0.000000 0.000000 0.010188 0.000000 0.000000 0.000000 + 18 0.000224 0.008467 0.000000 0.007258 0.014371 0.002816 + 19 -0.001098 -0.041527 0.000000 0.014371 -0.060298 -0.003179 + 20 0.000000 0.001845 0.000000 -0.002816 0.003179 0.000000 + 21 0.001845 0.061320 0.000000 -0.059803 0.067527 0.000423 + 22 0.000000 0.000000 0.025682 0.000000 0.000000 0.000000 + 23 0.002816 0.059803 0.000000 -0.038717 0.072716 0.001064 + 24 -0.003179 -0.067527 0.000000 0.072716 -0.056425 -0.000355 + 25 0.000001 0.037972 0.000000 -0.059710 0.019947 0.000000 + 26 0.037972 0.367203 0.000000 -0.369656 0.123491 0.001843 + 27 0.000000 0.000000 0.215005 0.000000 0.000000 0.000000 + 28 0.059710 0.369656 0.000000 -0.273573 0.163219 0.004157 + 29 -0.019947 -0.123491 0.000000 0.163219 0.160479 0.000848 + 30 0.005291 0.095590 0.000000 0.119141 0.032904 0.060887 + 31 0.000092 0.006444 0.000000 0.004973 0.009456 0.005291 + 32 0.000092 0.006450 0.000000 -0.008286 0.006759 0.000012 + 33 0.005292 0.095614 0.000000 -0.122535 -0.016401 0.000092 + 34 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 35 0.000000 0.000293 0.000000 -0.000129 0.000632 0.000002 + 36 0.000000 0.000000 0.000094 0.000000 0.000000 0.000000 + 37 0.000000 0.000129 0.000000 0.000037 0.000282 0.000004 + 38 -0.000000 -0.000632 0.000000 0.000282 -0.001287 -0.000007 + 39 0.000000 0.000000 0.000000 0.000000 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1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22558 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22558 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 28.24 (70.59%) +Average number of basis functions per batch ... 46.02 (76.70%) +Average number of large shells per batch ... 21.98 (77.86%) +Average number of large basis fcns per batch ... 36.79 (79.94%) +Maximum spatial batch extension ... 26.06, 16.14, 44.34 au +Average spatial batch extension ... 3.99, 3.23, 5.32 au + +Time for grid setup = 0.163 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 70.009197000 + EX = -54.298951512 + EC = -2.491182993 + EX+EC = -56.790134505 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -382.258736156640 Eh + Energy Change : -382.258736156640 Eh + MAX-DP : 0.049147536446 + RMS-DP : 0.003685153227 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99889672 (UP= 34.99944836 DN= 34.99944836) + Exchange : -55.47112741 + Correlation : -2.56849627 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.283111021714 Eh + Energy Change : -0.024374865074 Eh + MAX-DP : 0.037264015441 + RMS-DP : 0.002814148194 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99921878 (UP= 34.99960939 DN= 34.99960939) + Exchange : -55.41784779 + Correlation : -2.56237512 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.294965323629 Eh + Energy Change : -0.011854301915 Eh + MAX-DP : 0.067726910185 + RMS-DP : 0.005090116871 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99946786 (UP= 34.99973393 DN= 34.99973393) + Exchange : -55.37951597 + Correlation : -2.55759940 + DIIS-Error : 0.022306408525 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.310886829601 Eh + Energy Change : -0.015921505972 Eh + MAX-DP : 0.026637279749 + RMS-DP : 0.001968214873 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99992585 (UP= 34.99996293 DN= 34.99996293) + Exchange : -55.31564360 + Correlation : -2.54882277 + DIIS-Error : 0.021800395561 + DIIS coefficients: + 0.48433 0.51567 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.314907180427 Eh + Energy Change : -0.004020350826 Eh + MAX-DP : 0.007331825014 + RMS-DP : 0.000524590099 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99975824 (UP= 34.99987912 DN= 34.99987912) + Exchange : -55.34052468 + Correlation : -2.55215292 + DIIS-Error : 0.005872100632 + DIIS coefficients: + 0.22980 0.09251 0.67769 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.315172182583 Eh + Energy Change : -0.000265002155 Eh + MAX-DP : 0.001577750626 + RMS-DP : 0.000113560193 + Orbital gradient : 0.000404385015 + Orbital Rotation : 0.000404385015 + Actual Damping : 0.0000 + Int. Num. El. : 69.99971791 (UP= 34.99985896 DN= 34.99985896) + Exchange : -55.34655198 + Correlation : -2.55298202 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.315185675974 Eh + Energy Change : -0.000013493392 Eh + MAX-DP : 0.000755309621 + RMS-DP : 0.000058586367 + Orbital gradient : 0.000173199404 + Orbital Rotation : 0.000282770232 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970907 (UP= 34.99985453 DN= 34.99985453) + Exchange : -55.34781614 + Correlation : -2.55315862 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.315185874478 Eh + Energy Change : -0.000000198504 Eh + MAX-DP : 0.000483438671 + RMS-DP : 0.000029023262 + Orbital gradient : 0.000139082588 + Orbital Rotation : 0.000222314785 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970342 (UP= 34.99985171 DN= 34.99985171) + Exchange : -55.34849097 + Correlation : -2.55325055 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.315186324989 Eh + Energy Change : -0.000000450511 Eh + MAX-DP : 0.000541167595 + RMS-DP : 0.000024688931 + Orbital gradient : 0.000072134564 + Orbital Rotation : 0.000199845325 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970574 (UP= 34.99985287 DN= 34.99985287) + Exchange : -55.34822372 + Correlation : -2.55321683 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -382.315186200029 Eh + Energy Change : 0.000000124960 Eh + MAX-DP : 0.000324026691 + RMS-DP : 0.000016413161 + Orbital gradient : 0.000103616118 + Orbital Rotation : 0.000116841849 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970678 (UP= 34.99985339 DN= 34.99985339) + Exchange : -55.34802634 + Correlation : -2.55318981 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -382.315186402362 Eh + Energy Change : -0.000000202333 Eh + MAX-DP : 0.000080580688 + RMS-DP : 0.000004487652 + Orbital gradient : 0.000013198597 + Orbital Rotation : 0.000031683097 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970587 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817259 + Correlation : -2.55320945 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -382.315186398930 Eh + Energy Change : 0.000000003431 Eh + MAX-DP : 0.000048486165 + RMS-DP : 0.000002724446 + Orbital gradient : 0.000017791451 + Orbital Rotation : 0.000020209692 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970583 (UP= 34.99985291 DN= 34.99985291) + Exchange : -55.34819558 + Correlation : -2.55321257 + + + ---------------------------- + ! ITERATION 12 ! + ---------------------------- + Total Energy : -382.315186405316 Eh + Energy Change : -0.000000006385 Eh + MAX-DP : 0.000005434341 + RMS-DP : 0.000000442272 + Orbital gradient : 0.000001023627 + Orbital Rotation : 0.000003186162 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970587 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817911 + Correlation : -2.55321035 + + + ---------------------------- + ! ITERATION 13 ! + ---------------------------- + Total Energy : -382.315186405293 Eh + Energy Change : 0.000000000022 Eh + MAX-DP : 0.000003185260 + RMS-DP : 0.000000248783 + Orbital gradient : 0.000001318141 + Orbital Rotation : 0.000001694694 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970588 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817782 + Correlation : -2.55321018 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87140 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.4 sec + +Total number of grid points ... 87140 +Total number of batches ... 1370 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4357 +Average number of shells per batch ... 25.84 (64.59%) +Average number of basis functions per batch ... 42.33 (70.55%) +Average number of large shells per batch ... 19.64 (76.04%) +Average number of large basis fcns per batch ... 33.01 (77.99%) +Maximum spatial batch extension ... 20.31, 19.58, 23.20 au +Average spatial batch extension ... 2.54, 2.33, 2.86 au + +Final grid set up in 0.6 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001715884 +Integrated number of electrons ... 70.000192430 +Previous integrated no of electrons ... 69.999705876 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.31690229 Eh -10403.37181 eV + +Components: +Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV +Electronic Energy : -832.32303836 Eh -22648.66131 eV +One Electron Energy: -1408.76922850 Eh -38334.55960 eV +Two Electron Energy: 576.44619014 Eh 15685.89829 eV + +Virial components: +Potential Energy : -758.30330803 Eh -20634.48205 eV +Kinetic Energy : 375.98640574 Eh 10231.11024 eV +Virial Ratio : 2.01683704 + + +DFT components: +N(Alpha) : 35.000096214870 electrons +N(Beta) : 35.000096214870 electrons +N(Total) : 70.000192429739 electrons +E(X) : -55.349610422964 Eh +E(C) : -2.553494452089 Eh +E(XC) : -57.903104875054 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.1557e-11 Tolerance : 1.0000e-09 + Last MAX-Density change ... 9.1472e-07 Tolerance : 1.0000e-08 + Last RMS-Density change ... 3.9387e-08 Tolerance : 1.0000e-09 + Last Orbital Gradient ... 1.3178e-07 Tolerance : 2.0000e-06 + Last Orbital Rotation ... 3.6065e-07 Tolerance : 2.0000e-06 + + **** THE GBW FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.743491 -265.1339 + 1 2.0000 -9.743429 -265.1322 + 2 2.0000 -9.732401 -264.8321 + 3 2.0000 -9.732400 -264.8321 + 4 2.0000 -9.731911 -264.8188 + 5 2.0000 -9.731891 -264.8182 + 6 2.0000 -9.730694 -264.7857 + 7 2.0000 -9.730582 -264.7826 + 8 2.0000 -9.716370 -264.3959 + 9 2.0000 -9.716370 -264.3959 + 10 2.0000 -0.743792 -20.2396 + 11 2.0000 -0.683897 -18.6098 + 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0.386380 0.116817 -0.378037 0.068571 -0.276307 0.314945 + 15C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 15C 1px 0.048722 -0.004048 -0.144126 -0.332140 0.078192 -0.044107 + 15C 1py -0.156891 0.110206 0.082890 0.036668 0.184657 0.079105 + 16C 1s 0.115179 -0.067341 -0.021851 0.012374 -0.040985 -0.002912 + 16C 2s -0.727025 0.434605 0.141071 -0.096908 0.280573 0.022729 + 16C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 16C 1px 0.098728 -0.132132 0.298205 0.111761 0.105702 -0.106654 + 16C 1py 0.081138 -0.337795 -0.161777 -0.462827 0.191942 -0.202800 + 17H 1s -0.270886 0.009883 0.268635 0.256685 0.096214 -0.091858 + 18H 1s 0.390608 -0.452060 -0.247432 -0.342025 0.019428 -0.136992 + 19H 1s 0.493918 -0.308693 0.182603 0.209054 -0.127530 -0.106252 + 54 55 56 57 58 59 + 0.56742 0.58562 0.63192 0.68090 0.74143 0.75010 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.071823 0.008928 0.002990 -0.005046 -0.000106 0.061623 + 0C 2s -0.485434 -0.038101 -0.012891 0.035223 0.002421 -0.471879 + 0C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 0C 1px 0.325674 -0.132047 0.208559 0.459990 -0.725636 0.143637 + 0C 1py 0.082519 0.449654 0.209770 0.126768 -0.126466 -0.640146 + 1C 1s 0.010903 0.018842 -0.018799 0.040856 -0.012166 -0.061166 + 1C 2s -0.090900 -0.132765 0.136601 -0.306347 0.093194 0.454035 + 1C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 1C 1px -0.158769 0.210184 0.048076 0.126396 -0.259927 -0.619906 + 1C 1py 0.057651 -0.193865 0.479097 0.133212 -0.533924 0.206122 + 2C 1s 0.059882 -0.022935 0.018749 0.025355 0.012906 0.060888 + 2C 2s -0.409596 0.153965 -0.135618 -0.192555 -0.097357 -0.453191 + 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 2C 1px 0.276121 0.296119 -0.083247 0.134706 0.470384 0.508514 + 2C 1py -0.188819 -0.060213 0.481526 -0.184946 -0.385850 0.435923 + 3C 1s -0.071823 0.008928 0.002990 0.005046 -0.000106 -0.061623 + 3C 2s 0.485434 -0.038101 -0.012891 -0.035223 0.002421 0.471879 + 3C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 3C 1px 0.325674 0.132047 -0.208559 0.459990 0.725636 0.143637 + 3C 1py 0.082519 -0.449654 -0.209770 0.126768 0.126466 -0.640146 + 4C 1s -0.010903 0.018842 -0.018799 -0.040856 -0.012166 0.061166 + 4C 2s 0.090900 -0.132765 0.136601 0.306347 0.093194 -0.454035 + 4C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 4C 1px -0.158769 -0.210184 -0.048076 0.126396 0.259927 -0.619906 + 4C 1py 0.057651 0.193865 -0.479097 0.133212 0.533924 0.206122 + 5C 1s -0.059882 -0.022935 0.018749 -0.025355 0.012906 -0.060888 + 5C 2s 0.409596 0.153965 -0.135618 0.192555 -0.097357 0.453191 + 5C 1pz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5C 1px 0.276121 -0.296119 0.083247 0.134706 -0.470384 0.508514 + 5C 1py -0.188819 0.060213 -0.481526 -0.184946 0.385850 0.435923 + 6H 1s 0.120920 -0.150248 0.017407 0.048693 0.018189 0.260794 + 7H 1s 0.154625 -0.238601 -0.162229 0.058823 -0.038712 -0.285504 + 8H 1s -0.120920 -0.150248 0.017407 -0.048693 0.018189 -0.260794 + 9H 1s -0.154625 -0.238601 -0.162229 -0.058823 -0.038712 0.285504 + 10C 1s -0.042558 -0.019381 0.061682 0.065049 0.031976 -0.012576 + 10C 2s 0.323369 0.119325 -0.478779 -0.506090 -0.258261 0.076102 + 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 10C 1px -0.202735 0.461645 -0.375238 -0.663789 -0.453654 0.033058 + 10C 1py 0.511976 -0.367747 -0.524409 -0.415870 -0.254556 -0.252379 + 11C 1s 0.022048 0.019654 -0.058990 -0.071556 -0.040361 -0.001670 + 11C 2s -0.161785 -0.141781 0.452193 0.558173 0.326461 0.021838 + 11C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 11C 1px 0.601426 -0.353241 -0.541667 -0.436896 -0.265251 -0.160407 + 11C 1py -0.140767 0.448947 -0.383313 -0.542657 -0.314465 0.028450 + 12H 1s -0.338234 0.343979 -0.000426 -0.193714 -0.163315 0.039799 + 13H 1s 0.260145 -0.325039 0.025989 0.111252 0.059981 -0.044705 + 14H 1s -0.415259 0.422129 0.160955 0.010017 0.029032 0.131846 + 15C 1s 0.042558 -0.019381 0.061682 -0.065049 0.031976 0.012576 + 15C 2s -0.323369 0.119325 -0.478779 0.506090 -0.258261 -0.076102 + 15C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 15C 1px -0.202735 -0.461645 0.375238 -0.663789 0.453654 0.033058 + 15C 1py 0.511976 0.367747 0.524409 -0.415870 0.254556 -0.252379 + 16C 1s -0.022048 0.019654 -0.058990 0.071556 -0.040361 0.001670 + 16C 2s 0.161785 -0.141781 0.452193 -0.558173 0.326461 -0.021838 + 16C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 16C 1px 0.601426 0.353241 0.541667 -0.436896 0.265251 -0.160407 + 16C 1py -0.140767 -0.448947 0.383313 -0.542657 0.314465 0.028450 + 17H 1s 0.338234 0.343979 -0.000426 0.193714 -0.163315 -0.039799 + 18H 1s -0.260145 -0.325039 0.025989 -0.111252 0.059981 0.044705 + 19H 1s 0.415259 0.422129 0.160955 -0.010017 0.029032 -0.131846 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.005908 + 1 C : -0.083416 + 2 C : -0.081469 + 3 C : -0.005908 + 4 C : -0.083416 + 5 C : -0.081469 + 6 H : 0.083586 + 7 H : 0.084336 + 8 H : 0.083586 + 9 H : 0.084336 + 10 C : -0.080504 + 11 C : -0.164182 + 12 H : 0.083373 + 13 H : 0.083136 + 14 H : 0.081049 + 15 C : -0.080504 + 16 C : -0.164182 + 17 H : 0.083373 + 18 H : 0.083136 + 19 H : 0.081049 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136271 s : 3.136271 + pz : 0.993503 p : 2.869636 + px : 0.948030 + py : 0.928103 + 1 C s : 3.146949 s : 3.146949 + pz : 1.003456 p : 2.936467 + px : 0.979758 + py : 0.953253 + 2 C s : 3.145514 s : 3.145514 + pz : 1.000484 p : 2.935954 + px : 0.969920 + py : 0.965550 + 3 C s : 3.136271 s : 3.136271 + pz : 0.993503 p : 2.869636 + px : 0.948030 + py : 0.928103 + 4 C s : 3.146949 s : 3.146949 + pz : 1.003456 p : 2.936467 + px : 0.979758 + py : 0.953253 + 5 C s : 3.145514 s : 3.145514 + pz : 1.000484 p : 2.935954 + px : 0.969920 + py : 0.965550 + 6 H s : 0.916414 s : 0.916414 + 7 H s : 0.915664 s : 0.915664 + 8 H s : 0.916414 s : 0.916414 + 9 H s : 0.915664 s : 0.915664 + 10 C s : 3.164964 s : 3.164964 + pz : 0.995424 p : 2.915540 + px : 0.987537 + py : 0.932580 + 11 C s : 3.170018 s : 3.170018 + pz : 1.007133 p : 2.994164 + px : 0.993651 + py : 0.993380 + 12 H s : 0.916627 s : 0.916627 + 13 H s : 0.916864 s : 0.916864 + 14 H s : 0.918951 s : 0.918951 + 15 C s : 3.164964 s : 3.164964 + pz : 0.995424 p : 2.915540 + px : 0.987537 + py : 0.932580 + 16 C s : 3.170018 s : 3.170018 + pz : 1.007133 p : 2.994164 + px : 0.993651 + py : 0.993380 + 17 H s : 0.916627 s : 0.916627 + 18 H s : 0.916864 s : 0.916864 + 19 H s : 0.918951 s : 0.918951 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.9980 B( 0-C , 2-C ) : -0.0595 B( 0-C , 4-C ) : -0.0591 +B( 0-C , 5-C ) : 0.9993 B( 0-C , 6-H ) : -0.0518 B( 0-C , 9-H ) : -0.0508 +B( 0-C , 15-C ) : 0.7918 B( 0-C , 16-C ) : -0.0514 B( 1-C , 2-C ) : 1.0164 +B( 1-C , 3-C ) : -0.0591 B( 1-C , 5-C ) : -0.0628 B( 1-C , 6-H ) : 0.7750 +B( 1-C , 7-H ) : -0.0505 B( 1-C , 15-C ) : -0.0550 B( 2-C , 3-C ) : 0.9993 +B( 2-C , 4-C ) : -0.0628 B( 2-C , 6-H ) : -0.0509 B( 2-C , 7-H ) : 0.7750 +B( 2-C , 10-C ) : -0.0515 B( 3-C , 4-C ) : 0.9980 B( 3-C , 5-C ) : -0.0595 +B( 3-C , 7-H ) : -0.0508 B( 3-C , 8-H ) : -0.0518 B( 3-C , 10-C ) : 0.7918 +B( 3-C , 11-C ) : -0.0514 B( 4-C , 5-C ) : 1.0164 B( 4-C , 8-H ) : 0.7750 +B( 4-C , 9-H ) : -0.0505 B( 4-C , 10-C ) : -0.0550 B( 5-C , 8-H ) : -0.0509 +B( 5-C , 9-H ) : 0.7750 B( 5-C , 15-C ) : -0.0515 B( 10-C , 11-C ) : 1.1947 +B( 10-C , 12-H ) : 0.7707 B( 11-C , 12-H ) : -0.0522 B( 11-C , 13-H ) : 0.7713 +B( 11-C , 14-H ) : 0.7695 B( 15-C , 16-C ) : 1.1947 B( 15-C , 17-H ) : 0.7707 +B( 16-C , 17-H ) : -0.0522 B( 16-C , 18-H ) : 0.7713 B( 16-C , 19-H ) : 0.7695 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.001752 + 1 C : -0.048915 + 2 C : -0.048229 + 3 C : 0.001752 + 4 C : -0.048915 + 5 C : -0.048229 + 6 H : 0.046452 + 7 H : 0.048374 + 8 H : 0.046452 + 9 H : 0.048374 + 10 C : -0.041476 + 11 C : -0.099372 + 12 H : 0.046072 + 13 H : 0.047876 + 14 H : 0.047466 + 15 C : -0.041476 + 16 C : -0.099372 + 17 H : 0.046072 + 18 H : 0.047876 + 19 H : 0.047466 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.030722 s : 3.030722 + pz : 0.992698 p : 2.967526 + px : 1.002251 + py : 0.972577 + 1 C s : 3.024976 s : 3.024976 + pz : 1.003689 p : 3.023939 + px : 1.012823 + py : 1.007427 + 2 C s : 3.024338 s : 3.024338 + pz : 1.000861 p : 3.023891 + px : 1.012759 + py : 1.010271 + 3 C s : 3.030722 s : 3.030722 + pz : 0.992698 p : 2.967526 + px : 1.002251 + py : 0.972577 + 4 C s : 3.024976 s : 3.024976 + pz : 1.003689 p : 3.023939 + px : 1.012823 + py : 1.007427 + 5 C s : 3.024338 s : 3.024338 + pz : 1.000861 p : 3.023891 + px : 1.012759 + py : 1.010271 + 6 H s : 0.953548 s : 0.953548 + 7 H s : 0.951626 s : 0.951626 + 8 H s : 0.953548 s : 0.953548 + 9 H s : 0.951626 s : 0.951626 + 10 C s : 3.042636 s : 3.042636 + pz : 0.994954 p : 2.998840 + px : 1.021882 + py : 0.982004 + 11 C s : 3.032361 s : 3.032361 + pz : 1.007798 p : 3.067010 + px : 1.030515 + py : 1.028698 + 12 H s : 0.953928 s : 0.953928 + 13 H s : 0.952124 s : 0.952124 + 14 H s : 0.952534 s : 0.952534 + 15 C s : 3.042636 s : 3.042636 + pz : 0.994954 p : 2.998840 + px : 1.021882 + py : 0.982004 + 16 C s : 3.032361 s : 3.032361 + pz : 1.007798 p : 3.067010 + px : 1.030515 + py : 1.028698 + 17 H s : 0.953928 s : 0.953928 + 18 H s : 0.952124 s : 0.952124 + 19 H s : 0.952534 s : 0.952534 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 1-C ) : 1.3910 B( 0-C , 3-C ) : 0.0942 B( 0-C , 5-C ) : 1.3939 +B( 0-C , 15-C ) : 1.0543 B( 1-C , 2-C ) : 1.4636 B( 1-C , 4-C ) : 0.1033 +B( 1-C , 6-H ) : 0.9707 B( 2-C , 3-C ) : 1.3939 B( 2-C , 5-C ) : 0.1092 +B( 2-C , 7-H ) : 0.9638 B( 3-C , 4-C ) : 1.3910 B( 3-C , 10-C ) : 1.0543 +B( 4-C , 5-C ) : 1.4636 B( 4-C , 8-H ) : 0.9707 B( 5-C , 9-H ) : 0.9638 +B( 10-C , 11-C ) : 1.9354 B( 10-C , 12-H ) : 0.9701 B( 11-C , 13-H ) : 0.9773 +B( 11-C , 14-H ) : 0.9697 B( 15-C , 16-C ) : 1.9354 B( 15-C , 17-H ) : 0.9701 +B( 16-C , 18-H ) : 0.9773 B( 16-C , 19-H ) : 0.9697 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -9.74349 -9.74343 -9.73240 -9.73240 -9.73191 -9.73189 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.7 49.7 0.1 0.1 0.1 0.0 + 1 C s 0.1 0.1 0.1 0.1 43.7 42.4 + 2 C s 0.1 0.1 0.0 0.0 6.0 7.4 + 3 C s 49.7 49.7 0.1 0.1 0.1 0.0 + 4 C s 0.1 0.1 0.1 0.1 43.7 42.4 + 5 C s 0.1 0.1 0.0 0.0 6.0 7.4 +10 C s 0.1 0.1 49.7 49.7 0.1 0.1 +15 C s 0.1 0.1 49.7 49.7 0.1 0.1 + + 6 7 8 9 10 11 + -9.73069 -9.73058 -9.71637 -9.71637 -0.74379 -0.68390 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.4 11.9 + 0 C py 0.0 0.0 0.0 0.0 1.0 0.5 + 1 C s 6.1 7.4 0.0 0.0 12.0 1.5 + 1 C px 0.0 0.0 0.0 0.0 1.7 0.3 + 1 C py 0.0 0.0 0.0 0.0 0.1 1.7 + 2 C s 43.9 42.5 0.0 0.0 12.2 2.7 + 2 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 2 C py 0.0 0.0 0.0 0.0 0.6 1.0 + 3 C s 0.0 0.1 0.0 0.0 14.4 11.9 + 3 C py 0.0 0.0 0.0 0.0 1.0 0.5 + 4 C s 6.1 7.4 0.0 0.0 12.0 1.5 + 4 C px 0.0 0.0 0.0 0.0 1.7 0.3 + 4 C py 0.0 0.0 0.0 0.0 0.1 1.7 + 5 C s 43.9 42.5 0.0 0.0 12.2 2.7 + 5 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 5 C py 0.0 0.0 0.0 0.0 0.6 1.0 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.3 + 7 H s 0.0 0.0 0.0 0.0 1.3 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0.39259 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.2 1.0 3.0 1.3 1.1 9.7 + 0 C px 0.3 0.0 0.4 1.4 1.1 0.1 + 0 C py 8.1 0.0 0.2 1.5 0.6 0.1 + 1 C s 0.2 1.2 3.0 4.5 3.8 7.1 + 1 C px 1.1 0.0 0.8 0.1 5.7 0.5 + 1 C py 2.2 0.8 0.1 0.5 2.2 2.0 + 2 C s 0.1 1.7 6.4 5.8 0.2 2.0 + 2 C px 2.8 1.1 0.0 0.0 2.3 1.2 + 2 C py 4.9 1.6 0.5 0.0 0.2 2.1 + 3 C s 1.2 1.0 3.0 1.3 1.1 9.7 + 3 C px 0.3 0.0 0.4 1.4 1.1 0.1 + 3 C py 8.1 0.0 0.2 1.5 0.6 0.1 + 4 C s 0.2 1.2 3.0 4.5 3.8 7.1 + 4 C px 1.1 0.0 0.8 0.1 5.7 0.5 + 4 C py 2.2 0.8 0.1 0.5 2.2 2.0 + 5 C s 0.1 1.7 6.4 5.8 0.2 2.0 + 5 C px 2.8 1.1 0.0 0.0 2.3 1.2 + 5 C py 4.9 1.6 0.5 0.0 0.2 2.1 + 6 H s 0.5 1.3 3.2 2.0 15.3 5.6 + 7 H s 8.4 3.9 3.1 1.0 0.2 1.2 + 8 H s 0.5 1.3 3.2 2.0 15.3 5.6 + 9 H s 8.4 3.9 3.1 1.0 0.2 1.2 +10 C s 7.6 2.3 3.3 2.4 2.7 6.9 +10 C px 0.1 3.5 2.3 2.0 1.5 0.9 +10 C py 3.8 0.8 0.6 1.2 0.0 0.3 +11 C s 2.1 1.4 6.1 8.6 0.1 2.6 +11 C px 0.2 5.0 1.4 1.1 0.4 0.0 +11 C py 0.1 2.8 1.6 1.3 3.2 0.1 +12 H s 3.3 10.1 4.7 4.1 4.9 5.1 +13 H s 2.0 1.7 5.6 6.4 3.6 1.7 +14 H s 0.8 9.7 3.7 4.9 0.9 0.9 +15 C s 7.6 2.3 3.3 2.4 2.7 6.9 +15 C px 0.1 3.5 2.3 2.0 1.5 0.9 +15 C py 3.8 0.8 0.6 1.2 0.0 0.3 +16 C s 2.1 1.4 6.1 8.6 0.1 2.6 +16 C px 0.2 5.0 1.4 1.1 0.4 0.0 +16 C py 0.1 2.8 1.6 1.3 3.2 0.1 +17 H s 3.3 10.1 4.7 4.1 4.9 5.1 +18 H s 2.0 1.7 5.6 6.4 3.6 1.7 +19 H s 0.8 9.7 3.7 4.9 0.9 0.9 + + 48 49 50 51 52 53 + 0.41577 0.44116 0.48253 0.51379 0.52960 0.55152 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.1 0.2 8.2 0.0 0.0 6.0 + 0 C px 0.8 3.8 0.6 9.0 1.2 2.8 + 0 C py 0.7 0.0 10.8 0.2 0.2 0.0 + 1 C s 1.8 9.2 0.7 9.4 0.5 0.4 + 1 C px 0.6 0.0 6.2 0.0 12.2 1.7 + 1 C py 1.4 0.9 1.2 0.0 2.3 17.9 + 2 C s 2.5 10.4 2.2 0.4 0.3 6.9 + 2 C px 1.1 0.3 5.4 2.9 6.1 4.1 + 2 C py 1.6 0.8 0.0 7.1 8.0 3.9 + 3 C s 2.1 0.2 8.2 0.0 0.0 6.0 + 3 C px 0.8 3.8 0.6 9.0 1.2 2.8 + 3 C py 0.7 0.0 10.8 0.2 0.2 0.0 + 4 C s 1.8 9.2 0.7 9.4 0.5 0.4 + 4 C px 0.6 0.0 6.2 0.0 12.2 1.7 + 4 C py 1.4 0.9 1.2 0.0 2.3 17.9 + 5 C s 2.5 10.4 2.2 0.4 0.3 6.9 + 5 C px 1.1 0.3 5.4 2.9 6.1 4.1 + 5 C py 1.6 0.8 0.0 7.1 8.0 3.9 + 6 H s 0.2 1.8 1.2 1.9 6.6 0.1 + 7 H s 8.2 3.9 0.4 0.2 6.8 1.8 + 8 H s 0.2 1.8 1.2 1.9 6.6 0.1 + 9 H s 8.2 3.9 0.4 0.2 6.8 1.8 +10 C s 2.4 0.4 3.1 0.1 1.3 1.7 +10 C px 0.2 0.0 0.8 3.7 0.1 0.1 +10 C py 0.8 0.4 0.1 0.1 1.0 0.2 +11 C s 10.5 3.9 0.3 0.2 1.3 0.0 +11 C px 0.5 0.6 2.9 0.5 0.3 0.3 +11 C py 0.3 4.1 1.1 7.2 1.1 1.2 +12 H s 2.3 0.0 2.0 2.1 0.2 0.2 +13 H s 4.6 6.5 1.9 3.8 0.0 0.6 +14 H s 7.5 2.8 1.1 1.3 0.4 0.3 +15 C s 2.4 0.4 3.1 0.1 1.3 1.7 +15 C px 0.2 0.0 0.8 3.7 0.1 0.1 +15 C py 0.8 0.4 0.1 0.1 1.0 0.2 +16 C s 10.5 3.9 0.3 0.2 1.3 0.0 +16 C px 0.5 0.6 2.9 0.5 0.3 0.3 +16 C py 0.3 4.1 1.1 7.2 1.1 1.2 +17 H s 2.3 0.0 2.0 2.1 0.2 0.2 +18 H s 4.6 6.5 1.9 3.8 0.0 0.6 +19 H s 7.5 2.8 1.1 1.3 0.4 0.3 + + 54 55 56 57 58 59 + 0.56742 0.58562 0.63192 0.68090 0.74143 0.75010 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 4.5 0.0 0.0 0.0 0.0 3.0 + 0 C px 3.0 0.7 1.4 5.8 14.4 0.5 + 0 C py 0.3 6.6 1.6 0.3 0.4 10.7 + 1 C s 0.3 0.3 0.3 1.7 0.1 2.8 + 1 C px 0.6 1.4 0.1 0.5 1.9 9.8 + 1 C py 0.1 1.1 7.0 0.5 8.1 1.1 + 2 C s 2.9 0.4 0.3 0.7 0.1 2.8 + 2 C px 2.2 2.8 0.2 0.5 6.2 6.6 + 2 C py 1.1 0.1 7.0 0.9 4.3 4.9 + 3 C s 4.5 0.0 0.0 0.0 0.0 3.0 + 3 C px 3.0 0.7 1.4 5.8 14.4 0.5 + 3 C py 0.3 6.6 1.6 0.3 0.4 10.7 + 4 C s 0.3 0.3 0.3 1.7 0.1 2.8 + 4 C px 0.6 1.4 0.1 0.5 1.9 9.8 + 4 C py 0.1 1.1 7.0 0.5 8.1 1.1 + 5 C s 2.9 0.4 0.3 0.7 0.1 2.8 + 5 C px 2.2 2.8 0.2 0.5 6.2 6.6 + 5 C py 1.1 0.1 7.0 0.9 4.3 4.9 + 6 H s 0.4 0.7 0.0 0.0 0.0 1.9 + 7 H s 0.5 1.5 0.8 0.1 0.0 2.3 + 8 H s 0.4 0.7 0.0 0.0 0.0 1.9 + 9 H s 0.5 1.5 0.8 0.1 0.0 2.3 +10 C s 1.9 0.3 3.5 3.8 0.9 0.2 +10 C px 1.4 6.7 3.7 11.7 5.2 0.0 +10 C py 8.1 4.8 7.8 4.3 1.6 2.0 +11 C s 0.4 0.3 3.2 4.7 1.6 0.0 +11 C px 11.2 4.1 8.2 4.9 1.7 0.7 +11 C py 0.8 6.3 3.9 7.8 2.5 0.0 +12 H s 3.1 3.6 0.0 1.2 0.8 0.0 +13 H s 1.9 3.2 0.1 0.5 0.1 0.0 +14 H s 5.2 5.0 0.9 0.0 0.0 0.4 +15 C s 1.9 0.3 3.5 3.8 0.9 0.2 +15 C px 1.4 6.7 3.7 11.7 5.2 0.0 +15 C py 8.1 4.8 7.8 4.3 1.6 2.0 +16 C s 0.4 0.3 3.2 4.7 1.6 0.0 +16 C px 11.2 4.1 8.2 4.9 1.7 0.7 +16 C py 0.8 6.3 3.9 7.8 2.5 0.0 +17 H s 3.1 3.6 0.0 1.2 0.8 0.0 +18 H s 1.9 3.2 0.1 0.5 0.1 0.0 +19 H s 5.2 5.0 0.9 0.0 0.0 0.4 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0059 6.0000 -0.0059 3.9732 3.9732 -0.0000 + 1 C 6.0834 6.0000 -0.0834 3.9702 3.9702 -0.0000 + 2 C 6.0815 6.0000 -0.0815 3.9708 3.9708 -0.0000 + 3 C 6.0059 6.0000 -0.0059 3.9732 3.9732 -0.0000 + 4 C 6.0834 6.0000 -0.0834 3.9702 3.9702 -0.0000 + 5 C 6.0815 6.0000 -0.0815 3.9708 3.9708 0.0000 + 6 H 0.9164 1.0000 0.0836 0.9930 0.9930 -0.0000 + 7 H 0.9157 1.0000 0.0843 0.9929 0.9929 -0.0000 + 8 H 0.9164 1.0000 0.0836 0.9930 0.9930 -0.0000 + 9 H 0.9157 1.0000 0.0843 0.9929 0.9929 0.0000 + 10 C 6.0805 6.0000 -0.0805 3.9633 3.9633 0.0000 + 11 C 6.1642 6.0000 -0.1642 3.9639 3.9639 -0.0000 + 12 H 0.9166 1.0000 0.0834 0.9930 0.9930 -0.0000 + 13 H 0.9169 1.0000 0.0831 0.9931 0.9931 -0.0000 + 14 H 0.9190 1.0000 0.0810 0.9934 0.9934 -0.0000 + 15 C 6.0805 6.0000 -0.0805 3.9633 3.9633 -0.0000 + 16 C 6.1642 6.0000 -0.1642 3.9639 3.9639 -0.0000 + 17 H 0.9166 1.0000 0.0834 0.9930 0.9930 -0.0000 + 18 H 0.9169 1.0000 0.0831 0.9931 0.9931 -0.0000 + 19 H 0.9190 1.0000 0.0810 0.9934 0.9934 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 1-C ) : 1.3781 B( 0-C , 5-C ) : 1.3818 B( 0-C , 15-C ) : 1.0362 +B( 1-C , 2-C ) : 1.4521 B( 1-C , 4-C ) : 0.1031 B( 1-C , 6-H ) : 0.9572 +B( 2-C , 3-C ) : 1.3818 B( 2-C , 5-C ) : 0.1091 B( 2-C , 7-H ) : 0.9511 +B( 3-C , 4-C ) : 1.3781 B( 3-C , 10-C ) : 1.0362 B( 4-C , 5-C ) : 1.4521 +B( 4-C , 8-H ) : 0.9572 B( 5-C , 9-H ) : 0.9511 B( 10-C , 11-C ) : 1.9233 +B( 10-C , 12-H ) : 0.9558 B( 11-C , 13-H ) : 0.9647 B( 11-C , 14-H ) : 0.9579 +B( 15-C , 16-C ) : 1.9233 B( 15-C , 17-H ) : 0.9558 B( 16-C , 18-H ) : 0.9647 +B( 16-C , 19-H ) : 0.9579 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 9 sec + +Total time .... 9.452 sec +Sum of individual times .... 9.199 sec ( 97.3%) + +Fock matrix formation .... 8.274 sec ( 87.5%) + XC integration .... 1.190 sec ( 14.4% of F) + Basis function eval. .... 0.505 sec ( 42.4% of XC) + Density eval. .... 0.281 sec ( 23.6% of XC) + XC-Functional eval. .... 0.175 sec ( 14.7% of XC) + XC-Potential eval. .... 0.186 sec ( 15.6% of XC) +Diagonalization .... 0.003 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.004 sec ( 0.0%) +Initial guess .... 0.160 sec ( 1.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.028 sec ( 0.3%) +Grid generation .... 0.729 sec ( 7.7%) + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +The BP86 functional is recognized +Active option DFTDOPT ... 3 + +molecular C6(AA) [au] = 4612.935949 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + rs6 scaling factor : 1.1390 + s8 scaling factor : 1.6830 + rs8 scaling factor : 1.0000 + Damping factor alpha6 : 14.0000 + Damping factor alpha8 : 16.0000 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -9.236897831802 -0.014719932094 + E6 /kcal : -2.840101868 + E8 /kcal : -6.396795964 + % E8 : 69.252643907 + +------------------------- ---------------- +Dispersion correction -0.014719932 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.331622221031 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_dispersion_bp86_d3zero.gbw +Electron density file ... dvb_dispersion_bp86_d3zero.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153862 0.023555 0.020428 +Rotational constants in MHz : 4612.665232 706.155435 612.402415 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 0.000000 +x,y,z [Debye]: -0.000000 -0.000000 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 9.779 sec (= 0.163 min) +GTO integral calculation ... 0.239 sec (= 0.004 min) 2.4 % +SCF iterations ... 9.541 sec (= 0.159 min) 97.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 221 msec diff --git a/ORCA/ORCA4.1/dvb_gopt.inp b/ORCA/ORCA4.1/dvb_gopt.inp new file mode 100644 index 0000000..7fd0d40 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_gopt.inp @@ -0,0 +1,33 @@ +! rks b3lyp sto-3g usesym opt + +%output + printlevel normal + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_gopt.out b/ORCA/ORCA4.1/dvb_gopt.out new file mode 100644 index 0000000..1521a2c --- /dev/null +++ b/ORCA/ORCA4.1/dvb_gopt.out @@ -0,0 +1,6781 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry optimizations can change the point-group symmetry! + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_gopt.inp +| 1> ! rks b3lyp sto-3g usesym opt +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_mos ] 1 +| 6> print[ p_overlap ] 1 +| 7> end +| 8> +| 9> * xyz 0 1 +| 10> C -1.4152533224 0.2302217854 0.0000000000 +| 11> C 1.4152533224 -0.2302217854 0.0000000000 +| 12> C -0.4951331558 1.3144608674 0.0000000000 +| 13> C 0.4951331558 -1.3144608674 0.0000000000 +| 14> C 0.8894090436 1.0909493743 0.0000000000 +| 15> C -0.8894090436 -1.0909493743 0.0000000000 +| 16> H -0.8795511985 2.3437343748 0.0000000000 +| 17> H 0.8795511985 -2.3437343748 0.0000000000 +| 18> H 1.5779041557 1.9450061275 0.0000000000 +| 19> H -1.5779041557 -1.9450061275 0.0000000000 +| 20> C 2.8845844962 -0.5210893778 0.0000000000 +| 21> C -2.8845844962 0.5210893778 0.0000000000 +| 22> H 3.1403356810 -1.5919605685 0.0000000000 +| 23> H -3.1403356810 1.5919605685 0.0000000000 +| 24> C 3.8800428103 0.3822535424 0.0000000000 +| 25> C -3.8800428103 -0.3822535424 0.0000000000 +| 26> H 3.6946765858 1.4624389570 0.0000000000 +| 27> H -3.6946765858 -1.4624389570 0.0000000000 +| 28> H 4.9316453546 0.0711049543 0.0000000000 +| 29> H -4.9316453546 -0.0711049543 0.0000000000 +| 30> * +| 31> %pal +| 32> nprocs 4 +| 33> end +| 34> +| 35> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_gopt.sym.tmp +Writing symmetry information ... done + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.562e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.4220 0.555421 + 2. B(C 3,C 1) 1.4220 0.555421 + 3. B(C 4,C 2) 1.4025 0.596826 + 4. B(C 4,C 1) 1.4220 0.555557 + 5. B(C 5,C 0) 1.4220 0.555557 + 6. B(C 5,C 3) 1.4025 0.596826 + 7. B(H 6,C 2) 1.0987 0.348750 + 8. B(H 7,C 3) 1.0987 0.348750 + 9. B(H 8,C 4) 1.0970 0.350941 + 10. B(H 9,C 5) 1.0970 0.350941 + 11. B(C 10,C 1) 1.4978 0.420416 + 12. B(C 11,C 0) 1.4978 0.420416 + 13. B(H 12,C 10) 1.1010 0.345854 + 14. B(H 13,C 11) 1.1010 0.345854 + 15. B(C 14,C 10) 1.3442 0.739188 + 16. B(C 15,C 11) 1.3442 0.739188 + 17. B(H 16,C 14) 1.0960 0.352282 + 18. B(H 17,C 15) 1.0960 0.352282 + 19. B(H 18,C 14) 1.0967 0.351386 + 20. B(H 19,C 15) 1.0967 0.351386 + 21. A(C 2,C 0,C 5) 117.9778 0.417324 + 22. A(C 2,C 0,C 11) 119.1216 0.397251 + 23. A(C 5,C 0,C 11) 122.9007 0.397268 + 24. A(C 3,C 1,C 10) 119.1216 0.397251 + 25. A(C 4,C 1,C 10) 122.9007 0.397268 + 26. A(C 3,C 1,C 4) 117.9778 0.417324 + 27. A(C 0,C 2,C 4) 121.1487 0.422692 + 28. A(C 0,C 2,H 6) 119.2011 0.344561 + 29. A(C 4,C 2,H 6) 119.6502 0.348754 + 30. A(C 1,C 3,C 5) 121.1487 0.422692 + 31. A(C 5,C 3,H 7) 119.6502 0.348754 + 32. A(C 1,C 3,H 7) 119.2011 0.344561 + 33. A(C 1,C 4,C 2) 120.8736 0.422710 + 34. A(C 1,C 4,H 8) 119.4229 0.344937 + 35. A(C 2,C 4,H 8) 119.7036 0.349122 + 36. A(C 3,C 5,H 9) 119.7036 0.349122 + 37. A(C 0,C 5,C 3) 120.8736 0.422710 + 38. A(C 0,C 5,H 9) 119.4229 0.344937 + 39. A(H 12,C 10,C 14) 118.7905 0.361126 + 40. A(C 1,C 10,C 14) 126.5799 0.417852 + 41. A(C 1,C 10,H 12) 114.6295 0.328497 + 42. A(H 13,C 11,C 15) 118.7905 0.361126 + 43. A(C 0,C 11,C 15) 126.5799 0.417852 + 44. A(C 0,C 11,H 13) 114.6295 0.328497 + 45. A(H 16,C 14,H 18) 116.2199 0.288729 + 46. A(C 10,C 14,H 18) 121.2949 0.362105 + 47. A(C 10,C 14,H 16) 122.4852 0.362263 + 48. A(H 17,C 15,H 19) 116.2199 0.288729 + 49. A(C 11,C 15,H 19) 121.2949 0.362105 + 50. A(C 11,C 15,H 17) 122.4852 0.362263 + 51. D(H 6,C 2,C 0,C 11) 0.0000 0.021118 + 52. D(H 6,C 2,C 0,C 5) 180.0000 0.021118 + 53. D(C 4,C 2,C 0,C 5) 0.0000 0.021118 + 54. D(C 4,C 2,C 0,C 11) 180.0000 0.021118 + 55. D(C 5,C 3,C 1,C 10) 180.0000 0.021118 + 56. D(H 7,C 3,C 1,C 10) 0.0000 0.021118 + 57. D(C 5,C 3,C 1,C 4) 0.0000 0.021118 + 58. D(H 7,C 3,C 1,C 4) 180.0000 0.021118 + 59. D(C 1,C 4,C 2,H 6) 180.0000 0.024542 + 60. D(C 1,C 4,C 2,C 0) 0.0000 0.024542 + 61. D(H 8,C 4,C 1,C 10) 0.0000 0.021129 + 62. D(H 8,C 4,C 1,C 3) 180.0000 0.021129 + 63. D(C 2,C 4,C 1,C 10) 180.0000 0.021129 + 64. D(H 8,C 4,C 2,C 0) 180.0000 0.024542 + 65. D(C 2,C 4,C 1,C 3) 0.0000 0.021129 + 66. D(H 8,C 4,C 2,H 6) 0.0000 0.024542 + 67. D(H 9,C 5,C 3,H 7) 0.0000 0.024542 + 68. D(C 0,C 5,C 3,H 7) 180.0000 0.024542 + 69. D(C 0,C 5,C 3,C 1) 0.0000 0.024542 + 70. D(H 9,C 5,C 0,C 11) 0.0000 0.021129 + 71. D(H 9,C 5,C 0,C 2) 180.0000 0.021129 + 72. D(H 9,C 5,C 3,C 1) 180.0000 0.024542 + 73. D(C 3,C 5,C 0,C 11) 180.0000 0.021129 + 74. D(C 3,C 5,C 0,C 2) 0.0000 0.021129 + 75. D(C 14,C 10,C 1,C 4) 0.0000 0.012096 + 76. D(C 14,C 10,C 1,C 3) 180.0000 0.012096 + 77. D(H 12,C 10,C 1,C 4) 180.0000 0.012096 + 78. D(H 12,C 10,C 1,C 3) 0.0000 0.012096 + 79. D(C 15,C 11,C 0,C 2) 180.0000 0.012096 + 80. D(H 13,C 11,C 0,C 5) 180.0000 0.012096 + 81. D(H 13,C 11,C 0,C 2) 0.0000 0.012096 + 82. D(C 15,C 11,C 0,C 5) 0.0000 0.012096 + 83. D(H 18,C 14,C 10,H 12) 0.0000 0.038859 + 84. D(H 18,C 14,C 10,C 1) 180.0000 0.038859 + 85. D(H 16,C 14,C 10,H 12) 180.0000 0.038859 + 86. D(H 16,C 14,C 10,C 1) 0.0000 0.038859 + 87. D(H 19,C 15,C 11,H 13) 0.0000 0.038859 + 88. D(H 19,C 15,C 11,C 0) 180.0000 0.038859 + 89. D(H 17,C 15,C 11,H 13) 180.0000 0.038859 + 90. D(H 17,C 15,C 11,C 0) 0.0000 0.038859 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_gopt + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.608 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.022 sec +Producing symmetrization matrix ... done ( 0.009 sec) +Total time needed ... 0.639 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 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1.000000 0.000000 + 59 0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.37 (80.92%) +Average number of basis functions per batch ... 52.15 (86.92%) +Average number of large shells per batch ... 27.25 (84.18%) +Average number of large basis fcns per batch ... 45.21 (86.68%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.260 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 69.999710340 + EX = -54.264197451 + EC = -2.295190361 + EX+EC = -56.559387812 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619955048 Eh + Energy Change : -381.997619955048 Eh + MAX-DP : 0.042342933654 + RMS-DP : 0.003173453032 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218580309 Eh + Energy Change : -0.020598625261 Eh + MAX-DP : 0.033285425278 + RMS-DP : 0.002506839230 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550228295 Eh + Energy Change : -0.011331647986 Eh + MAX-DP : 0.065303228744 + RMS-DP : 0.004968923628 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615035 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119512955 Eh + Energy Change : -0.017569284659 Eh + MAX-DP : 0.022074655442 + RMS-DP : 0.001613364844 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200615 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575635464 Eh + Energy Change : -0.002456122509 Eh + MAX-DP : 0.005535724999 + RMS-DP : 0.000389105012 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131457 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694508303 Eh + Energy Change : -0.000118872839 Eh + MAX-DP : 0.000973742422 + RMS-DP : 0.000076250235 + Orbital gradient : 0.000380605856 + Orbital Rotation : 0.000380605856 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665120 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701308297 Eh + Energy Change : -0.000006799994 Eh + MAX-DP : 0.000886956988 + RMS-DP : 0.000047907987 + Orbital gradient : 0.000224537446 + Orbital Rotation : 0.000899180027 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719969 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701434573 Eh + Energy Change : -0.000000126276 Eh + MAX-DP : 0.000638200773 + RMS-DP : 0.000027655432 + Orbital gradient : 0.000167854957 + Orbital Rotation : 0.000354418915 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701904027 Eh + Energy Change : -0.000000469454 Eh + MAX-DP : 0.000205552995 + RMS-DP : 0.000013838793 + Orbital gradient : 0.000054580294 + Orbital Rotation : 0.000118663598 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -382.049701924286 Eh + Energy Change : -0.000000020259 Eh + MAX-DP : 0.000099654606 + RMS-DP : 0.000006534108 + Orbital gradient : 0.000037275076 + Orbital Rotation : 0.000037888221 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658438 (UP= 34.99829219 DN= 34.99829219) + Exchange : -43.80729182 + Correlation : -2.71786273 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -382.049701954476 Eh + Energy Change : -0.000000030190 Eh + MAX-DP : 0.000030090353 + RMS-DP : 0.000002305501 + Orbital gradient : 0.000008140408 + Orbital Rotation : 0.000023314965 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658402 (UP= 34.99829201 DN= 34.99829201) + Exchange : -43.80732172 + Correlation : -2.71786584 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -382.049701954772 Eh + Energy Change : -0.000000000296 Eh + MAX-DP : 0.000014499343 + RMS-DP : 0.000001088468 + Orbital gradient : 0.000006163856 + Orbital Rotation : 0.000010678928 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658391 (UP= 34.99829195 DN= 34.99829195) + Exchange : -43.80733824 + Correlation : -2.71786761 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.7 sec +Reduced shell lists constructed in 1.1 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 31.36 (78.41%) +Average number of basis functions per batch ... 50.85 (84.75%) +Average number of large shells per batch ... 25.48 (81.23%) +Average number of large basis fcns per batch ... 42.67 (83.91%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 1.6 sec +Final integration ... done ( 0.4 sec) +Change in XC energy ... -0.001056175 +Integrated number of electrons ... 69.999944079 +Previous integrated no of electrons ... 69.996583969 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075813 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773600 Eh -22530.69173 eV +One Electron Energy: -1400.63739861 Eh -38113.28126 eV +Two Electron Energy: 572.64966261 Eh 15582.58952 eV + +Virial components: +Potential Energy : -757.89286093 Eh -20623.31321 eV +Kinetic Energy : 375.84210280 Eh 10227.18356 eV +Virial Ratio : 2.01651932 + + +DFT components: +N(Alpha) : 34.999972039387 electrons +N(Beta) : 34.999972039387 electrons +N(Total) : 69.999944078774 electrons +E(X) : -43.808411517934 Eh +E(C) : -2.717841546990 Eh +E(XC) : -46.526253064924 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8839e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9163e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9329e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 6.0082e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7291e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016214 -272.5550 1-Bu + 1 2.0000 -10.016166 -272.5537 1-Ag + 2 2.0000 -10.003966 -272.2217 2-Bu + 3 2.0000 -10.003965 -272.2217 2-Ag + 4 2.0000 -10.002978 -272.1949 3-Ag + 5 2.0000 -10.002976 -272.1948 3-Bu + 6 2.0000 -10.002336 -272.1774 4-Bu + 7 2.0000 -10.002193 -272.1735 4-Ag + 8 2.0000 -9.988398 -271.7981 5-Bu + 9 2.0000 -9.988398 -271.7981 5-Ag + 10 2.0000 -0.805874 -21.9290 6-Ag + 11 2.0000 -0.750278 -20.4161 6-Bu + 12 2.0000 -0.714169 -19.4335 7-Ag + 13 2.0000 -0.696263 -18.9463 7-Bu + 14 2.0000 -0.663660 -18.0591 8-Bu + 15 2.0000 -0.584902 -15.9160 8-Ag + 16 2.0000 -0.555528 -15.1167 9-Ag + 17 2.0000 -0.527813 -14.3625 9-Bu + 18 2.0000 -0.506309 -13.7774 10-Ag + 19 2.0000 -0.453939 -12.3523 11-Ag + 20 2.0000 -0.435549 -11.8519 10-Bu + 21 2.0000 -0.407403 -11.0860 11-Bu + 22 2.0000 -0.394061 -10.7229 12-Bu + 23 2.0000 -0.392403 -10.6778 12-Ag + 24 2.0000 -0.370796 -10.0899 13-Bu + 25 2.0000 -0.347375 -9.4526 14-Bu + 26 2.0000 -0.343425 -9.3451 13-Ag + 27 2.0000 -0.320802 -8.7295 1-Au + 28 2.0000 -0.307426 -8.3655 15-Bu + 29 2.0000 -0.289350 -7.8736 14-Ag + 30 2.0000 -0.283855 -7.7241 15-Ag + 31 2.0000 -0.259751 -7.0682 1-Bg + 32 2.0000 -0.208565 -5.6753 2-Au + 33 2.0000 -0.191488 -5.2107 2-Bg + 34 2.0000 -0.149270 -4.0618 3-Bg + 35 0.0000 0.041219 1.1216 3-Au + 36 0.0000 0.093868 2.5543 4-Au + 37 0.0000 0.114471 3.1149 4-Bg + 38 0.0000 0.185925 5.0593 5-Au + 39 0.0000 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0.52926 0.55002 0.58009 0.60210 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.060938 -0.037124 0.067294 0.003175 -0.000498 -0.058710 + 0C 2s -0.362366 0.232023 -0.449165 -0.011250 -0.002662 0.405319 + 0C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 0C 1px 0.086739 0.009438 0.614583 -0.033919 0.077379 0.047606 + 0C 1py 0.162030 -0.351253 -0.026522 0.562841 -0.196522 -0.245229 + 1C 1s -0.060938 -0.037124 0.067294 -0.003175 -0.000498 0.058710 + 1C 2s 0.362366 0.232023 -0.449165 0.011250 -0.002662 -0.405319 + 1C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 + 1C 1px 0.086739 -0.009438 -0.614583 -0.033919 -0.077379 0.047606 + 1C 1py 0.162030 0.351253 0.026522 0.562841 0.196522 -0.245229 + 2C 1s -0.058464 0.111720 -0.011909 -0.096605 0.003863 -0.036813 + 2C 2s 0.354154 -0.706028 0.077834 0.647774 -0.031181 0.250245 + 2C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 + 2C 1px 0.103541 0.131493 0.079792 0.109692 0.284380 -0.677595 + 2C 1py 0.167306 -0.072570 0.472080 -0.002968 -0.497031 -0.330908 + 3C 1s 0.058464 0.111720 -0.011909 0.096605 0.003863 0.036813 + 3C 2s -0.354154 -0.706028 0.077834 -0.647774 -0.031181 -0.250245 + 3C 1pz 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 3C 1px 0.103541 -0.131493 -0.079792 0.109692 -0.284380 -0.677595 + 3C 1py 0.167306 0.072570 -0.472080 -0.002968 0.497031 -0.330908 + 4C 1s 0.066407 -0.097712 -0.049121 -0.035500 -0.002098 0.087335 + 4C 2s -0.407397 0.619761 0.317846 0.247415 0.020699 -0.600246 + 4C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 4C 1px 0.112733 0.200852 -0.027931 -0.503714 0.308640 -0.443678 + 4C 1py 0.193443 -0.107089 0.323960 0.112893 0.580987 0.263466 + 5C 1s -0.066407 -0.097712 -0.049121 0.035500 -0.002098 -0.087335 + 5C 2s 0.407397 0.619761 0.317846 -0.247415 0.020699 0.600246 + 5C 1pz -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 5C 1px 0.112733 -0.200852 0.027931 -0.503714 -0.308640 -0.443678 + 5C 1py 0.193443 0.107089 -0.323960 0.112893 -0.580987 0.263466 + 6H 1s -0.078157 0.219416 0.252900 -0.306632 -0.448498 -0.078095 + 7H 1s 0.078157 0.219416 0.252900 0.306632 -0.448498 0.078095 + 8H 1s 0.477107 -0.333657 0.055899 -0.209797 0.519210 0.261143 + 9H 1s -0.477107 -0.333657 0.055899 0.209797 0.519210 -0.261143 + 10C 1s 0.070792 0.030577 0.075252 0.026898 0.051404 -0.060561 + 10C 2s -0.428523 -0.213651 -0.491584 -0.194467 -0.351295 0.415700 + 10C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 10C 1px 0.127616 -0.068195 0.034103 -0.001741 0.132917 -0.072920 + 10C 1py -0.042285 -0.042556 -0.149637 0.269335 0.143760 0.053677 + 11C 1s -0.070792 0.030577 0.075252 -0.026898 0.051404 0.060561 + 11C 2s 0.428523 -0.213651 -0.491584 0.194467 -0.351295 -0.415700 + 11C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11C 1px 0.127616 0.068195 -0.034103 -0.001741 -0.132917 -0.072920 + 11C 1py -0.042285 0.042556 0.149637 0.269335 -0.143760 0.053677 + 12H 1s 0.300214 0.071950 0.307766 -0.148582 0.092479 -0.237701 + 13H 1s -0.300214 0.071950 0.307766 0.148582 0.092479 0.237701 + 14C 1s -0.112886 0.064595 -0.019815 -0.008971 -0.042704 0.006896 + 14C 2s 0.706809 -0.414974 0.123117 0.069445 0.290318 -0.042997 + 14C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14C 1px -0.000678 0.355463 -0.179754 0.480868 0.249430 -0.062939 + 14C 1py -0.148054 0.194658 0.316668 0.056900 0.125699 -0.276546 + 15C 1s 0.112886 0.064595 -0.019815 0.008971 -0.042704 -0.006896 + 15C 2s -0.706809 -0.414974 0.123117 -0.069445 0.290318 0.042997 + 15C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 15C 1px -0.000678 -0.355463 0.179754 0.480868 -0.249430 -0.062939 + 15C 1py -0.148054 -0.194658 -0.316668 0.056900 -0.125699 -0.276546 + 16H 1s -0.525358 0.295207 0.229836 -0.100356 -0.140160 -0.204422 + 17H 1s 0.525358 0.295207 0.229836 0.100356 -0.140160 0.204422 + 18H 1s -0.323980 0.475175 -0.248113 0.356201 0.064036 0.004371 + 19H 1s 0.323980 0.475175 -0.248113 -0.356201 0.064036 -0.004371 + 54 55 56 57 58 59 + 0.62856 0.64350 0.68649 0.72101 0.78273 0.79796 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.089960 0.015081 -0.016613 0.020056 -0.004991 -0.044154 + 0C 2s -0.608982 -0.090487 0.106027 -0.141436 0.033404 0.328528 + 0C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 0C 1px -0.016885 -0.379192 0.355048 0.059334 0.066057 -0.675647 + 0C 1py -0.217842 0.057019 0.193089 0.470820 -0.701280 0.051918 + 1C 1s -0.089960 0.015081 -0.016613 -0.020056 -0.004991 0.044154 + 1C 2s 0.608982 -0.090487 0.106027 0.141436 0.033404 -0.328528 + 1C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 1C 1px -0.016885 0.379192 -0.355048 0.059334 -0.066057 -0.675647 + 1C 1py -0.217842 -0.057019 -0.193089 0.470820 0.701280 0.051918 + 2C 1s 0.007326 0.027271 0.019062 -0.046102 0.007457 0.051955 + 2C 2s -0.063843 -0.191277 -0.137430 0.333542 -0.051881 -0.376778 + 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 2C 1px 0.045652 0.420247 0.368022 0.094668 -0.487230 0.331615 + 2C 1py 0.262522 -0.187697 0.174646 0.213144 -0.324421 -0.520713 + 3C 1s -0.007326 0.027271 0.019062 0.046102 0.007457 -0.051955 + 3C 2s 0.063843 -0.191277 -0.137430 -0.333542 -0.051881 0.376778 + 3C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 3C 1px 0.045652 -0.420247 -0.368022 0.094668 0.487230 0.331615 + 3C 1py 0.262522 0.187697 -0.174646 0.213144 0.324421 -0.520713 + 4C 1s 0.035160 -0.031816 -0.016565 -0.020775 -0.007590 -0.056740 + 4C 2s -0.232121 0.218885 0.120053 0.155086 0.051489 0.413742 + 4C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 4C 1px 0.243875 0.329604 0.439176 -0.218823 -0.477433 0.308323 + 4C 1py -0.330511 -0.120265 0.095908 0.010693 0.362196 0.555130 + 5C 1s -0.035160 -0.031816 -0.016565 0.020775 -0.007590 0.056740 + 5C 2s 0.232121 0.218885 0.120053 -0.155086 0.051489 -0.413742 + 5C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 5C 1px 0.243875 -0.329604 -0.439176 -0.218823 0.477433 0.308323 + 5C 1py -0.330511 0.120265 -0.095908 0.010693 -0.362196 0.555130 + 6H 1s 0.140922 -0.209559 0.041659 -0.020900 -0.007357 -0.269644 + 7H 1s -0.140922 -0.209559 0.041659 0.020900 -0.007357 0.269644 + 8H 1s 0.002099 -0.057246 0.196136 -0.104540 0.039220 0.277879 + 9H 1s -0.002099 -0.057246 0.196136 0.104540 0.039220 -0.277879 + 10C 1s -0.023247 -0.041164 -0.041830 -0.061519 -0.027364 0.012742 + 10C 2s 0.178786 0.285753 0.327853 0.466436 0.217449 -0.078449 + 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 10C 1px -0.525462 0.260479 -0.635943 -0.358053 -0.243856 -0.359191 + 10C 1py 0.226427 -0.513378 -0.218910 -0.676401 -0.476525 -0.038108 + 11C 1s 0.023247 -0.041164 -0.041830 0.061519 -0.027364 -0.012742 + 11C 2s -0.178786 0.285753 0.327853 -0.466436 0.217449 0.078449 + 11C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 11C 1px -0.525462 -0.260479 0.635943 -0.358053 0.243856 -0.359191 + 11C 1py 0.226427 0.513378 0.218910 -0.676401 0.476525 -0.038108 + 12H 1s -0.350423 0.314783 -0.147451 0.170976 0.157511 -0.048119 + 13H 1s 0.350423 0.314783 -0.147451 -0.170976 0.157511 0.048119 + 14C 1s 0.018567 0.031367 0.049042 0.071315 0.041658 0.009599 + 14C 2s -0.131747 -0.227370 -0.366802 -0.538077 -0.325626 -0.081873 + 14C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 + 14C 1px 0.320983 -0.555303 -0.100741 -0.467934 -0.273249 0.034375 + 14C 1py -0.482234 0.079002 -0.605272 -0.478095 -0.304149 -0.216333 + 15C 1s -0.018567 0.031367 0.049042 -0.071315 0.041658 -0.009599 + 15C 2s 0.131747 -0.227370 -0.366802 0.538077 -0.325626 0.081873 + 15C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 15C 1px 0.320983 0.555303 0.100741 -0.467934 0.273249 0.034375 + 15C 1py -0.482234 -0.079002 0.605272 -0.478095 0.304149 -0.216333 + 16H 1s -0.362849 0.289208 -0.262853 -0.009822 -0.032403 -0.137206 + 17H 1s 0.362849 0.289208 -0.262853 0.009822 -0.032403 0.137206 + 18H 1s 0.338923 -0.330796 0.115931 -0.093362 -0.047914 0.064770 + 19H 1s -0.338923 -0.330796 0.115931 0.093362 -0.047914 -0.064770 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004414 + 1 C : -0.004414 + 2 C : -0.076372 + 3 C : -0.076372 + 4 C : -0.076862 + 5 C : -0.076862 + 6 H : 0.077630 + 7 H : 0.077630 + 8 H : 0.079047 + 9 H : 0.079047 + 10 C : -0.076232 + 11 C : -0.076232 + 12 H : 0.076413 + 13 H : 0.076413 + 14 C : -0.154102 + 15 C : -0.154102 + 16 H : 0.075882 + 17 H : 0.075882 + 18 H : 0.079009 + 19 H : 0.079009 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136749 s : 3.136749 + pz : 0.993562 p : 2.867666 + px : 0.928748 + py : 0.945357 + 1 C s : 3.136749 s : 3.136749 + pz : 0.993562 p : 2.867666 + px : 0.928748 + py : 0.945357 + 2 C s : 3.150877 s : 3.150877 + pz : 1.001333 p : 2.925494 + px : 0.956110 + py : 0.968051 + 3 C s : 3.150877 s : 3.150877 + pz : 1.001333 p : 2.925494 + px : 0.956110 + py : 0.968051 + 4 C s : 3.148668 s : 3.148668 + pz : 1.000908 p : 2.928194 + px : 0.955575 + py : 0.971711 + 5 C s : 3.148668 s : 3.148668 + pz : 1.000908 p : 2.928194 + px : 0.955575 + py : 0.971711 + 6 H s : 0.922370 s : 0.922370 + 7 H s : 0.922370 s : 0.922370 + 8 H s : 0.920953 s : 0.920953 + 9 H s : 0.920953 s : 0.920953 + 10 C s : 3.153813 s : 3.153813 + pz : 0.998131 p : 2.922419 + px : 0.935025 + py : 0.989262 + 11 C s : 3.153813 s : 3.153813 + pz : 0.998131 p : 2.922419 + px : 0.935025 + py : 0.989262 + 12 H s : 0.923587 s : 0.923587 + 13 H s : 0.923587 s : 0.923587 + 14 C s : 3.168755 s : 3.168755 + pz : 1.006065 p : 2.985347 + px : 0.992117 + py : 0.987164 + 15 C s : 3.168755 s : 3.168755 + pz : 1.006065 p : 2.985347 + px : 0.992117 + py : 0.987164 + 16 H s : 0.924118 s : 0.924118 + 17 H s : 0.924118 s : 0.924118 + 18 H s : 0.920991 s : 0.920991 + 19 H s : 0.920991 s : 0.920991 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9780 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9780 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003675 + 1 C : 0.003675 + 2 C : -0.043657 + 3 C : -0.043657 + 4 C : -0.044010 + 5 C : -0.044010 + 6 H : 0.041951 + 7 H : 0.041951 + 8 H : 0.043551 + 9 H : 0.043551 + 10 C : -0.038936 + 11 C : -0.038936 + 12 H : 0.040839 + 13 H : 0.040839 + 14 C : -0.091116 + 15 C : -0.091116 + 16 H : 0.042871 + 17 H : 0.042871 + 18 H : 0.044832 + 19 H : 0.044832 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032263 s : 3.032263 + pz : 0.992644 p : 2.964062 + px : 0.974553 + py : 0.996864 + 1 C s : 3.032263 s : 3.032263 + pz : 0.992644 p : 2.964062 + px : 0.974553 + py : 0.996864 + 2 C s : 3.031744 s : 3.031744 + pz : 1.001649 p : 3.011913 + px : 1.005629 + py : 1.004634 + 3 C s : 3.031744 s : 3.031744 + pz : 1.001649 p : 3.011913 + px : 1.005629 + py : 1.004634 + 4 C s : 3.029409 s : 3.029409 + pz : 1.001318 p : 3.014601 + px : 1.005060 + py : 1.008223 + 5 C s : 3.029409 s : 3.029409 + pz : 1.001318 p : 3.014601 + px : 1.005060 + py : 1.008223 + 6 H s : 0.958049 s : 0.958049 + 7 H s : 0.958049 s : 0.958049 + 8 H s : 0.956449 s : 0.956449 + 9 H s : 0.956449 s : 0.956449 + 10 C s : 3.033508 s : 3.033508 + pz : 0.997505 p : 3.005428 + px : 0.982727 + py : 1.025196 + 11 C s : 3.033508 s : 3.033508 + pz : 0.997505 p : 3.005428 + px : 0.982727 + py : 1.025196 + 12 H s : 0.959161 s : 0.959161 + 13 H s : 0.959161 s : 0.959161 + 14 C s : 3.033021 s : 3.033021 + pz : 1.006883 p : 3.058096 + px : 1.024949 + py : 1.026264 + 15 C s : 3.033021 s : 3.033021 + pz : 1.006883 p : 3.058096 + px : 1.024949 + py : 1.026264 + 16 H s : 0.957129 s : 0.957129 + 17 H s : 0.957129 s : 0.957129 + 18 H s : 0.955168 s : 0.955168 + 19 H s : 0.955168 s : 0.955168 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01621 -10.01617 -10.00397 -10.00396 -10.00298 -10.00298 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.6 19.7 + 3 C s 0.0 0.0 0.0 0.0 20.6 19.7 + 4 C s 0.0 0.0 0.0 0.0 29.3 30.1 + 5 C s 0.0 0.0 0.0 0.0 29.3 30.1 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00234 -10.00219 -9.98840 -9.98840 -0.80587 -0.75028 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.2 29.3 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.2 29.3 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.7 20.6 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.7 20.6 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71417 -0.69626 -0.66366 -0.58490 -0.55553 -0.52781 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.3 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.3 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 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0.0 0.0 0.0 0.0 0.3 0.2 + 4 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 5 C s 0.0 0.0 0.0 0.0 2.2 0.2 + 5 C pz 23.7 4.0 2.7 13.1 0.0 0.0 + 5 C px 0.0 0.0 0.0 0.0 0.3 0.2 + 5 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 6 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 7 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 8 H s 0.0 0.0 0.0 0.0 6.9 3.0 + 9 H s 0.0 0.0 0.0 0.0 6.9 3.0 +10 C s 0.0 0.0 0.0 0.0 1.8 0.0 +10 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +10 C px 0.0 0.0 0.0 0.0 6.5 3.3 +10 C py 0.0 0.0 0.0 0.0 1.4 4.0 +11 C s 0.0 0.0 0.0 0.0 1.8 0.0 +11 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +11 C px 0.0 0.0 0.0 0.0 6.5 3.3 +11 C py 0.0 0.0 0.0 0.0 1.4 4.0 +12 H s 0.0 0.0 0.0 0.0 1.0 7.7 +13 H s 0.0 0.0 0.0 0.0 1.0 7.7 +14 C s 0.0 0.0 0.0 0.0 1.2 0.0 +14 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +14 C px 0.0 0.0 0.0 0.0 1.4 2.0 +14 C py 0.0 0.0 0.0 0.0 0.5 3.2 +15 C s 0.0 0.0 0.0 0.0 1.2 0.0 +15 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +15 C px 0.0 0.0 0.0 0.0 1.4 2.0 +15 C py 0.0 0.0 0.0 0.0 0.5 3.2 +16 H s 0.0 0.0 0.0 0.0 0.5 4.3 +17 H s 0.0 0.0 0.0 0.0 0.5 4.3 +18 H s 0.0 0.0 0.0 0.0 5.0 3.2 +19 H s 0.0 0.0 0.0 0.0 5.0 3.2 + + 42 43 44 45 46 47 + 0.38320 0.38482 0.41397 0.41486 0.42941 0.44304 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 0 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 0 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 1 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 1 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 1 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 2 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 2 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 2 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 3 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 3 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 3 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 4 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 4 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 4 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 5 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 5 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 5 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 6 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 7 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 8 H s 6.4 3.3 1.5 4.1 0.1 1.1 + 9 H s 6.4 3.3 1.5 4.1 0.1 1.1 +10 C s 6.7 3.3 0.7 1.7 4.7 5.9 +10 C px 5.3 0.6 1.4 0.6 0.0 0.2 +10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58009 0.60210 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.1 7.3 2.0 4.2 0.2 0.0 +19 H s 3.1 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62856 0.64350 0.68649 0.72101 0.78273 0.79796 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0044 6.0000 -0.0044 3.9731 3.9731 0.0000 + 1 C 6.0044 6.0000 -0.0044 3.9731 3.9731 0.0000 + 2 C 6.0764 6.0000 -0.0764 3.9693 3.9693 -0.0000 + 3 C 6.0764 6.0000 -0.0764 3.9693 3.9693 0.0000 + 4 C 6.0769 6.0000 -0.0769 3.9701 3.9701 -0.0000 + 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 10 C 6.0762 6.0000 -0.0762 3.9681 3.9681 0.0000 + 11 C 6.0762 6.0000 -0.0762 3.9681 3.9681 0.0000 + 12 H 0.9236 1.0000 0.0764 0.9942 0.9942 -0.0000 + 13 H 0.9236 1.0000 0.0764 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9241 1.0000 0.0759 0.9942 0.9942 0.0000 + 17 H 0.9241 1.0000 0.0759 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0664 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0664 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 17 sec + +Total time .... 17.220 sec +Sum of individual times .... 15.811 sec ( 91.8%) + +Fock matrix formation .... 13.319 sec ( 77.3%) + XC integration .... 1.985 sec ( 14.9% of F) + Basis function eval. .... 0.747 sec ( 37.6% of XC) + Density eval. .... 0.215 sec ( 10.8% of XC) + XC-Functional eval. .... 0.208 sec ( 10.5% of XC) + XC-Potential eval. .... 0.197 sec ( 9.9% of XC) +Diagonalization .... 0.014 sec ( 0.1%) +Density matrix formation .... 0.004 sec ( 0.0%) +Population analysis .... 0.141 sec ( 0.8%) +Initial guess .... 0.458 sec ( 2.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.0%) +SOSCF solution .... 0.006 sec ( 0.0%) +Grid generation .... 1.864 sec ( 10.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758129877 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000722850 -0.000342224 0.000000000 + 2 C : 0.000722857 0.000342224 0.000000000 + 3 C : 0.001245031 -0.000003165 0.000000000 + 4 C : -0.001245035 0.000003163 0.000000000 + 5 C : 0.000410526 -0.001180271 -0.000000000 + 6 C : -0.000410526 0.001180270 0.000000000 + 7 H : -0.000190967 -0.000042645 -0.000000000 + 8 H : 0.000190967 0.000042641 -0.000000000 + 9 H : -0.000388974 0.000775947 -0.000000000 + 10 H : 0.000388974 -0.000775948 -0.000000000 + 11 C : 0.000732022 -0.000324442 -0.000000000 + 12 C : -0.000732027 0.000324442 -0.000000000 + 13 H : -0.000538727 0.000124557 -0.000000000 + 14 H : 0.000538722 -0.000124555 0.000000000 + 15 C : -0.000125047 0.000176999 0.000000000 + 16 C : 0.000125049 -0.000176998 0.000000000 + 17 H : 0.000355071 0.000269878 0.000000000 + 18 H : -0.000355068 -0.000269875 -0.000000000 + 19 H : -0.000196079 0.000019389 -0.000000000 + 20 H : 0.000196080 -0.000019388 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0033983998 +RMS gradient ... 0.0004387315 +MAX gradient ... 0.0012450354 + +------- +TIMINGS +------- + +Total SCF gradient time ... 4.804 sec + +One electron gradient .... 0.082 sec ( 1.7%) +Prescreening matrices .... 0.028 sec ( 0.6%) +Two electron gradient .... 1.958 sec ( 40.8%) +XC gradient .... 2.327 sec ( 48.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050758130 Eh +Current gradient norm .... 0.003398400 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999962265 +Lowest eigenvalues of augmented Hessian: + -0.000028624 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.008687571 +The final length of the internal step .... 0.008687571 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009157503 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0034837968 RMS(Int)= 2.0943953017 + Iter 1: RMS(Cart)= 0.0000041824 RMS(Int)= 0.0000028926 + Iter 2: RMS(Cart)= 0.0000000114 RMS(Int)= 0.0000000057 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0003512781 0.0001000000 NO + MAX gradient 0.0007850567 0.0003000000 NO + RMS step 0.0009157503 0.0020000000 YES + MAX step 0.0022062504 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4220 -0.000584 0.0006 1.4226 + 2. B(C 3,C 1) 1.4220 -0.000584 0.0006 1.4226 + 3. B(C 4,C 2) 1.4025 0.000039 -0.0000 1.4024 + 4. B(C 4,C 1) 1.4220 0.000478 -0.0005 1.4215 + 5. B(C 5,C 0) 1.4220 0.000478 -0.0005 1.4215 + 6. B(C 5,C 3) 1.4025 0.000039 -0.0000 1.4024 + 7. B(H 6,C 2) 1.0987 -0.000058 0.0001 1.0988 + 8. B(H 7,C 3) 1.0987 -0.000058 0.0001 1.0988 + 9. B(H 8,C 4) 1.0970 -0.000482 0.0007 1.0977 + 10. B(H 9,C 5) 1.0970 -0.000482 0.0007 1.0977 + 11. B(C 10,C 1) 1.4978 -0.000222 0.0003 1.4981 + 12. B(C 11,C 0) 1.4978 -0.000222 0.0003 1.4981 + 13. B(H 12,C 10) 1.1010 0.000320 -0.0005 1.1005 + 14. B(H 13,C 11) 1.1010 0.000320 -0.0005 1.1005 + 15. B(C 14,C 10) 1.3442 -0.000378 0.0003 1.3445 + 16. B(C 15,C 11) 1.3442 -0.000378 0.0003 1.3445 + 17. B(H 16,C 14) 1.0960 -0.000135 0.0002 1.0962 + 18. B(H 17,C 15) 1.0960 -0.000135 0.0002 1.0962 + 19. B(H 18,C 14) 1.0967 0.000195 -0.0003 1.0964 + 20. B(H 19,C 15) 1.0967 0.000195 -0.0003 1.0964 + 21. A(C 2,C 0,C 5) 117.98 0.000749 -0.11 117.87 + 22. A(C 2,C 0,C 11) 119.12 -0.000132 0.02 119.14 + 23. A(C 5,C 0,C 11) 122.90 -0.000617 0.09 122.99 + 24. A(C 3,C 1,C 10) 119.12 -0.000132 0.02 119.14 + 25. A(C 4,C 1,C 10) 122.90 -0.000617 0.09 122.99 + 26. A(C 3,C 1,C 4) 117.98 0.000749 -0.11 117.87 + 27. A(C 0,C 2,C 4) 121.15 -0.000785 0.11 121.26 + 28. A(C 0,C 2,H 6) 119.20 0.000584 -0.09 119.11 + 29. A(C 4,C 2,H 6) 119.65 0.000201 -0.02 119.63 + 30. A(C 1,C 3,C 5) 121.15 -0.000785 0.11 121.26 + 31. A(C 5,C 3,H 7) 119.65 0.000201 -0.02 119.63 + 32. A(C 1,C 3,H 7) 119.20 0.000584 -0.09 119.11 + 33. A(C 1,C 4,C 2) 120.87 0.000036 -0.01 120.87 + 34. A(C 1,C 4,H 8) 119.42 -0.000763 0.13 119.55 + 35. A(C 2,C 4,H 8) 119.70 0.000727 -0.12 119.58 + 36. A(C 3,C 5,H 9) 119.70 0.000727 -0.12 119.58 + 37. A(C 0,C 5,C 3) 120.87 0.000036 -0.01 120.87 + 38. A(C 0,C 5,H 9) 119.42 -0.000763 0.13 119.55 + 39. A(H 12,C 10,C 14) 118.79 -0.000226 0.04 118.83 + 40. A(C 1,C 10,C 14) 126.58 -0.000488 0.07 126.65 + 41. A(C 1,C 10,H 12) 114.63 0.000714 -0.12 114.51 + 42. A(H 13,C 11,C 15) 118.79 -0.000226 0.04 118.83 + 43. A(C 0,C 11,C 15) 126.58 -0.000488 0.07 126.65 + 44. A(C 0,C 11,H 13) 114.63 0.000714 -0.12 114.51 + 45. A(H 16,C 14,H 18) 116.22 0.000286 -0.05 116.17 + 46. A(C 10,C 14,H 18) 121.29 0.000308 -0.05 121.25 + 47. A(C 10,C 14,H 16) 122.49 -0.000594 0.10 122.58 + 48. A(H 17,C 15,H 19) 116.22 0.000286 -0.05 116.17 + 49. A(C 11,C 15,H 19) 121.29 0.000308 -0.05 121.25 + 50. A(C 11,C 15,H 17) 122.49 -0.000594 0.10 122.58 + 51. D(H 6,C 2,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 53. D(C 4,C 2,C 0,C 5) 0.00 -0.000000 0.00 0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 56. D(H 7,C 3,C 1,C 10) 0.00 -0.000000 0.00 0.00 + 57. D(C 5,C 3,C 1,C 4) 0.00 -0.000000 0.00 0.00 + 58. D(H 7,C 3,C 1,C 4) 180.00 -0.000000 0.00 180.00 + 59. D(C 1,C 4,C 2,H 6) 180.00 0.000000 -0.00 180.00 + 60. D(C 1,C 4,C 2,C 0) 0.00 0.000000 -0.00 -0.00 + 61. D(H 8,C 4,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 62. D(H 8,C 4,C 1,C 3) 180.00 0.000000 -0.00 180.00 + 63. D(C 2,C 4,C 1,C 10) 180.00 0.000000 -0.00 180.00 + 64. D(H 8,C 4,C 2,C 0) 180.00 -0.000000 0.00 180.00 + 65. D(C 2,C 4,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 66. D(H 8,C 4,C 2,H 6) 0.00 0.000000 -0.00 -0.00 + 67. D(H 9,C 5,C 3,H 7) 0.00 0.000000 -0.00 -0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 0.000000 -0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) 0.00 0.000000 -0.00 -0.00 + 70. D(H 9,C 5,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 71. D(H 9,C 5,C 0,C 2) 180.00 0.000000 -0.00 180.00 + 72. D(H 9,C 5,C 3,C 1) 180.00 -0.000000 0.00 180.00 + 73. D(C 3,C 5,C 0,C 11) 180.00 -0.000000 0.00 180.00 + 74. D(C 3,C 5,C 0,C 2) 0.00 -0.000000 0.00 0.00 + 75. D(C 14,C 10,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 76. D(C 14,C 10,C 1,C 3) 180.00 0.000000 -0.00 180.00 + 77. D(H 12,C 10,C 1,C 4) 180.00 0.000000 -0.00 180.00 + 78. D(H 12,C 10,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 79. D(C 15,C 11,C 0,C 2) 180.00 -0.000000 0.00 180.00 + 80. D(H 13,C 11,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 81. D(H 13,C 11,C 0,C 2) 0.00 -0.000000 0.00 0.00 + 82. D(C 15,C 11,C 0,C 5) 0.00 -0.000000 0.00 0.00 + 83. D(H 18,C 14,C 10,H 12) 0.00 0.000000 -0.00 -0.00 + 84. D(H 18,C 14,C 10,C 1) 180.00 -0.000000 0.00 180.00 + 85. D(H 16,C 14,C 10,H 12) 180.00 0.000000 -0.00 180.00 + 86. D(H 16,C 14,C 10,C 1) 0.00 0.000000 -0.00 -0.00 + 87. D(H 19,C 15,C 11,H 13) 0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) 180.00 0.000000 -0.00 180.00 + 89. D(H 17,C 15,C 11,H 13) 180.00 -0.000000 0.00 180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.434985 0.001651 -0.000000 + C -1.434985 -0.001651 0.000000 + C 0.699898 -1.216308 0.000000 + C -0.699898 1.216308 -0.000000 + C -0.702529 -1.219937 0.000000 + C 0.702529 1.219937 -0.000000 + H 1.245548 -2.170058 0.000000 + H -1.245548 2.170058 0.000000 + H -1.242009 -2.175968 0.000000 + H 1.242009 2.175968 -0.000000 + C -2.932221 0.049935 0.000000 + C 2.932221 -0.049935 -0.000000 + H -3.354070 1.066371 0.000000 + H 3.354070 -1.066371 -0.000000 + C -3.771515 -1.000435 -0.000000 + C 3.771515 1.000435 -0.000000 + H -3.418418 -2.038187 -0.000000 + H 3.418418 2.038187 0.000000 + H -4.858815 -0.859669 -0.000000 + H 4.858815 0.859669 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.711730 0.003121 -0.000000 + 1 C 6.0000 0 12.011 -2.711730 -0.003121 0.000000 + 2 C 6.0000 0 12.011 1.322616 -2.298489 0.000000 + 3 C 6.0000 0 12.011 -1.322616 2.298489 -0.000000 + 4 C 6.0000 0 12.011 -1.327588 -2.305346 0.000000 + 5 C 6.0000 0 12.011 1.327588 2.305346 -0.000000 + 6 H 1.0000 0 1.008 2.353745 -4.100816 0.000000 + 7 H 1.0000 0 1.008 -2.353745 4.100816 0.000000 + 8 H 1.0000 0 1.008 -2.347057 -4.111983 0.000000 + 9 H 1.0000 0 1.008 2.347057 4.111983 -0.000000 + 10 C 6.0000 0 12.011 -5.541094 0.094364 0.000000 + 11 C 6.0000 0 12.011 5.541094 -0.094364 -0.000000 + 12 H 1.0000 0 1.008 -6.338273 2.015149 0.000000 + 13 H 1.0000 0 1.008 6.338273 -2.015149 -0.000000 + 14 C 6.0000 0 12.011 -7.127131 -1.890549 -0.000000 + 15 C 6.0000 0 12.011 7.127130 1.890549 -0.000000 + 16 H 1.0000 0 1.008 -6.459874 -3.851616 -0.000000 + 17 H 1.0000 0 1.008 6.459874 3.851616 0.000000 + 18 H 1.0000 0 1.008 -9.181830 -1.624538 -0.000000 + 19 H 1.0000 0 1.008 9.181830 1.624538 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.869972851554 0.00000000 0.00000000 + C 1 2 0 1.422595467863 58.82141109 0.00000000 + C 2 1 3 1.422595473900 58.82141105 180.00000000 + C 3 1 2 1.402432278764 121.26090087 0.00000000 + C 4 2 1 1.402432278086 121.26090081 0.00000000 + H 3 1 2 1.098805428782 119.11304651 180.00000085 + H 4 2 1 1.098805433013 119.11304683 180.00000085 + H 5 3 1 1.097740329842 119.58389722 180.00000000 + H 6 4 2 1.097740330805 119.58389716 180.00000085 + C 2 1 3 1.498123750832 177.96075005 180.00000121 + C 1 2 3 1.498123755129 177.96074999 0.00000000 + H 11 2 5 1.100498796347 114.51312065 180.00000000 + H 12 1 6 1.100498802105 114.51312204 180.00000000 + C 11 2 5 1.344504748431 126.65314199 0.00000000 + C 12 1 6 1.344504743133 126.65314061 0.00000000 + H 15 11 2 1.096178212894 122.58258444 0.00000000 + H 16 12 1 1.096178210055 122.58258379 0.00000000 + H 15 11 2 1.096374231667 121.24972705 180.00000000 + H 16 12 1 1.096374229538 121.24972709 179.99999915 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.423462701226 0.00000000 0.00000000 + C 1 2 0 2.688315833619 58.82141109 0.00000000 + C 2 1 3 2.688315845028 58.82141105 180.00000000 + C 3 1 2 2.650212928234 121.26090087 0.00000000 + C 4 2 1 2.650212926955 121.26090081 0.00000000 + H 3 1 2 2.076441334863 119.11304651 180.00000085 + H 4 2 1 2.076441342859 119.11304683 180.00000085 + H 5 3 1 2.074428589563 119.58389722 180.00000000 + H 6 4 2 2.074428591381 119.58389716 180.00000085 + C 2 1 3 2.831043603796 177.96075005 180.00000121 + C 1 2 3 2.831043611916 177.96074999 0.00000000 + H 11 2 5 2.079641335807 114.51312065 180.00000000 + H 12 1 6 2.079641346688 114.51312204 180.00000000 + C 11 2 5 2.540745760291 126.65314199 0.00000000 + C 12 1 6 2.540745750279 126.65314061 0.00000000 + H 15 11 2 2.071476616340 122.58258444 0.00000000 + H 16 12 1 2.071476610976 122.58258379 0.00000000 + H 15 11 2 2.071847038139 121.24972705 180.00000000 + H 16 12 1 2.071847034116 121.24972709 179.99999915 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.002 sec + +Warning: Geometry matches/Basis set matches and symmetry is to be used + We proceed in good trust that the input orbitals and irreps are correct +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22570 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22570 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.36 (80.90%) +Average number of basis functions per batch ... 52.14 (86.90%) +Average number of large shells per batch ... 27.24 (84.18%) +Average number of large basis fcns per batch ... 45.20 (86.68%) +Maximum spatial batch extension ... 3.47, 4.10, 22.17 au +Average spatial batch extension ... 0.44, 0.52, 1.04 au + +Time for grid setup = 0.262 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -382.04972023 -382.0497202292 0.000362 0.000362 0.000938 0.000066 + *** Restarting incremental Fock matrix formation *** + 1 -382.04972555 -0.0000053202 0.000096 0.000102 0.000327 0.000023 + 2 -382.04972596 -0.0000004114 0.000012 0.000033 0.000074 0.000005 + 3 -382.04972596 0.0000000018 0.000018 0.000022 0.000061 0.000003 + 4 -382.04972597 -0.0000000062 0.000003 0.000010 0.000020 0.000001 + 5 -382.04972596 0.0000000007 0.000004 0.000005 0.000012 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87166 ( 0.3 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.7 sec +Reduced shell lists constructed in 1.0 sec + +Total number of grid points ... 87166 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 31.37 (78.43%) +Average number of basis functions per batch ... 50.86 (84.77%) +Average number of large shells per batch ... 25.46 (81.13%) +Average number of large basis fcns per batch ... 42.63 (83.82%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 1.4 sec +Final integration ... done ( 0.5 sec) +Change in XC energy ... -0.001052720 +Integrated number of electrons ... 69.999948639 +Previous integrated no of electrons ... 69.996594389 +Total Energy : -382.05077868 Eh -10396.13022 eV + Last Energy change ... -5.8719e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.7089e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 10 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050778684799 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000488065 0.000109419 -0.000000001 + 2 C : 0.000488065 -0.000109421 -0.000000001 + 3 C : 0.000497958 -0.000027604 0.000000001 + 4 C : -0.000497957 0.000027604 0.000000001 + 5 C : 0.000383855 -0.000267415 0.000000001 + 6 C : -0.000383854 0.000267415 -0.000000002 + 7 H : -0.000104176 -0.000040375 0.000000001 + 8 H : 0.000104175 0.000040375 0.000000000 + 9 H : -0.000439583 0.000176307 0.000000001 + 10 H : 0.000439585 -0.000176306 -0.000000000 + 11 C : 0.000331821 0.000161965 0.000000005 + 12 C : -0.000331817 -0.000161966 -0.000000001 + 13 H : -0.000198769 -0.000159887 0.000000001 + 14 H : 0.000198769 0.000159887 -0.000000000 + 15 C : -0.000517889 0.000048634 -0.000000004 + 16 C : 0.000517886 -0.000048633 0.000000001 + 17 H : 0.000191024 0.000065914 -0.000000001 + 18 H : -0.000191026 -0.000065915 0.000000000 + 19 H : 0.000064338 -0.000033889 0.000000000 + 20 H : -0.000064339 0.000033893 0.000000000 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0017161965 +RMS gradient ... 0.0002215600 +MAX gradient ... 0.0005178891 + +------- +TIMINGS +------- + +Total SCF gradient time ... 4.957 sec + +One electron gradient .... 0.077 sec ( 1.5%) +Prescreening matrices .... 0.009 sec ( 0.2%) +Two electron gradient .... 1.781 sec ( 35.9%) +XC gradient .... 2.511 sec ( 50.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050778685 Eh +Current gradient norm .... 0.001716196 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999965793 +Lowest eigenvalues of augmented Hessian: + -0.000012500 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.008271497 +The final length of the internal step .... 0.008271497 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0008718924 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0027143194 RMS(Int)= 2.5650997642 + Iter 1: RMS(Cart)= 0.0000036096 RMS(Int)= 0.0000026614 + Iter 2: RMS(Cart)= 0.0000000112 RMS(Int)= 0.0000000060 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000205549 0.0000050000 NO + RMS gradient 0.0001606706 0.0001000000 NO + MAX gradient 0.0004867813 0.0003000000 NO + RMS step 0.0008718924 0.0020000000 YES + MAX step 0.0027213047 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.16 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4226 -0.000093 0.0002 1.4228 + 2. B(C 3,C 1) 1.4226 -0.000093 0.0002 1.4228 + 3. B(C 4,C 2) 1.4024 0.000044 -0.0001 1.4024 + 4. B(C 4,C 1) 1.4215 0.000043 -0.0001 1.4214 + 5. B(C 5,C 0) 1.4215 0.000043 -0.0001 1.4214 + 6. B(C 5,C 3) 1.4024 0.000044 -0.0001 1.4024 + 7. B(H 6,C 2) 1.0988 -0.000017 0.0001 1.0989 + 8. B(H 7,C 3) 1.0988 -0.000017 0.0001 1.0989 + 9. B(H 8,C 4) 1.0977 0.000062 -0.0000 1.0977 + 10. B(H 9,C 5) 1.0977 0.000062 -0.0000 1.0977 + 11. B(C 10,C 1) 1.4981 0.000128 -0.0002 1.4979 + 12. B(C 11,C 0) 1.4981 0.000128 -0.0002 1.4979 + 13. B(H 12,C 10) 1.1005 -0.000075 0.0001 1.1006 + 14. B(H 13,C 11) 1.1005 -0.000075 0.0001 1.1006 + 15. B(C 14,C 10) 1.3445 0.000109 -0.0001 1.3444 + 16. B(C 15,C 11) 1.3445 0.000109 -0.0001 1.3444 + 17. B(H 16,C 14) 1.0962 0.000004 0.0000 1.0962 + 18. B(H 17,C 15) 1.0962 0.000004 0.0000 1.0962 + 19. B(H 18,C 14) 1.0964 -0.000070 0.0001 1.0965 + 20. B(H 19,C 15) 1.0964 -0.000070 0.0001 1.0965 + 21. A(C 2,C 0,C 5) 117.87 0.000317 -0.09 117.78 + 22. A(C 2,C 0,C 11) 119.14 -0.000047 0.01 119.15 + 23. A(C 5,C 0,C 11) 122.99 -0.000269 0.08 123.07 + 24. A(C 3,C 1,C 10) 119.14 -0.000048 0.01 119.15 + 25. A(C 4,C 1,C 10) 122.99 -0.000269 0.08 123.07 + 26. A(C 3,C 1,C 4) 117.87 0.000317 -0.09 117.78 + 27. A(C 0,C 2,C 4) 121.26 -0.000323 0.10 121.36 + 28. A(C 0,C 2,H 6) 119.11 0.000273 -0.08 119.03 + 29. A(C 4,C 2,H 6) 119.63 0.000050 -0.01 119.61 + 30. A(C 1,C 3,C 5) 121.26 -0.000323 0.10 121.36 + 31. A(C 5,C 3,H 7) 119.63 0.000050 -0.01 119.61 + 32. A(C 1,C 3,H 7) 119.11 0.000273 -0.08 119.03 + 33. A(C 1,C 4,C 2) 120.87 0.000006 -0.00 120.86 + 34. A(C 1,C 4,H 8) 119.55 -0.000487 0.16 119.71 + 35. A(C 2,C 4,H 8) 119.58 0.000481 -0.15 119.43 + 36. A(C 3,C 5,H 9) 119.58 0.000481 -0.15 119.43 + 37. A(C 0,C 5,C 3) 120.87 0.000006 -0.00 120.86 + 38. A(C 0,C 5,H 9) 119.55 -0.000487 0.16 119.71 + 39. A(H 12,C 10,C 14) 118.83 -0.000216 0.07 118.90 + 40. A(C 1,C 10,C 14) 126.65 -0.000083 0.04 126.69 + 41. A(C 1,C 10,H 12) 114.51 0.000299 -0.10 114.41 + 42. A(H 13,C 11,C 15) 118.83 -0.000216 0.07 118.90 + 43. A(C 0,C 11,C 15) 126.65 -0.000083 0.04 126.69 + 44. A(C 0,C 11,H 13) 114.51 0.000299 -0.10 114.41 + 45. A(H 16,C 14,H 18) 116.17 0.000119 -0.05 116.12 + 46. A(C 10,C 14,H 18) 121.25 0.000183 -0.05 121.20 + 47. A(C 10,C 14,H 16) 122.58 -0.000302 0.10 122.68 + 48. A(H 17,C 15,H 19) 116.17 0.000119 -0.05 116.12 + 49. A(C 11,C 15,H 19) 121.25 0.000183 -0.05 121.20 + 50. A(C 11,C 15,H 17) 122.58 -0.000302 0.10 122.68 + 51. D(H 6,C 2,C 0,C 11) 0.00 0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 53. D(C 4,C 2,C 0,C 5) 0.00 0.000000 -0.00 -0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) -180.00 0.000000 -0.00 -180.00 + 56. D(H 7,C 3,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 57. D(C 5,C 3,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 58. D(H 7,C 3,C 1,C 4) -180.00 -0.000000 0.00 -180.00 + 59. D(C 1,C 4,C 2,H 6) 180.00 -0.000000 0.00 180.00 + 60. D(C 1,C 4,C 2,C 0) -0.00 -0.000000 0.00 0.00 + 61. D(H 8,C 4,C 1,C 10) -0.00 -0.000000 0.00 0.00 + 62. D(H 8,C 4,C 1,C 3) 180.00 -0.000000 0.00 180.00 + 63. D(C 2,C 4,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 64. D(H 8,C 4,C 2,C 0) -180.00 -0.000000 0.00 -180.00 + 65. D(C 2,C 4,C 1,C 3) -0.00 -0.000000 0.00 0.00 + 66. D(H 8,C 4,C 2,H 6) -0.00 -0.000000 0.00 0.00 + 67. D(H 9,C 5,C 3,H 7) -0.00 0.000000 -0.00 -0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 -0.000000 -0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) -0.00 -0.000000 0.00 0.00 + 70. D(H 9,C 5,C 0,C 11) 0.00 0.000000 -0.00 -0.00 + 71. D(H 9,C 5,C 0,C 2) 180.00 -0.000000 0.00 180.00 + 72. D(H 9,C 5,C 3,C 1) -180.00 -0.000000 0.00 -180.00 + 73. D(C 3,C 5,C 0,C 11) -180.00 0.000000 -0.00 -180.00 + 74. D(C 3,C 5,C 0,C 2) 0.00 0.000000 -0.00 -0.00 + 75. D(C 14,C 10,C 1,C 4) -0.00 -0.000000 0.00 0.00 + 76. D(C 14,C 10,C 1,C 3) 180.00 -0.000000 0.00 180.00 + 77. D(H 12,C 10,C 1,C 4) 180.00 -0.000000 0.00 180.00 + 78. D(H 12,C 10,C 1,C 3) -0.00 -0.000000 0.00 0.00 + 79. D(C 15,C 11,C 0,C 2) -180.00 0.000000 -0.00 -180.00 + 80. D(H 13,C 11,C 0,C 5) -180.00 -0.000000 -0.00 -180.00 + 81. D(H 13,C 11,C 0,C 2) 0.00 0.000000 -0.00 -0.00 + 82. D(C 15,C 11,C 0,C 5) 0.00 0.000000 -0.00 -0.00 + 83. D(H 18,C 14,C 10,H 12) -0.00 -0.000000 0.00 0.00 + 84. D(H 18,C 14,C 10,C 1) -180.00 0.000000 -0.00 -180.00 + 85. D(H 16,C 14,C 10,H 12) 180.00 -0.000000 0.00 180.00 + 86. D(H 16,C 14,C 10,C 1) -0.00 0.000000 -0.00 -0.00 + 87. D(H 19,C 15,C 11,H 13) -0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) 180.00 -0.000000 0.00 180.00 + 89. D(H 17,C 15,C 11,H 13) -180.00 0.000000 -0.00 -180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.435959 0.002829 -0.000000 + C -1.435959 -0.002829 -0.000000 + C 0.700093 -1.214950 -0.000000 + C -0.700093 1.214950 -0.000000 + C -0.702259 -1.220191 -0.000000 + C 0.702259 1.220191 0.000000 + H 1.246672 -2.168234 -0.000000 + H -1.246672 2.168235 -0.000000 + H -1.238085 -2.178248 -0.000000 + H 1.238085 2.178248 0.000000 + C -2.932964 0.049193 -0.000000 + C 2.932964 -0.049193 0.000000 + H -3.352719 1.066602 -0.000001 + H 3.352719 -1.066603 0.000000 + C -3.773165 -1.000350 0.000000 + C 3.773165 1.000350 0.000000 + H -3.422796 -2.039055 0.000001 + H 3.422796 2.039055 0.000000 + H -4.860322 -0.857562 0.000000 + H 4.860322 0.857562 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.713568 0.005346 -0.000000 + 1 C 6.0000 0 12.011 -2.713569 -0.005346 -0.000000 + 2 C 6.0000 0 12.011 1.322984 -2.295922 -0.000000 + 3 C 6.0000 0 12.011 -1.322984 2.295922 -0.000000 + 4 C 6.0000 0 12.011 -1.327077 -2.305827 -0.000000 + 5 C 6.0000 0 12.011 1.327077 2.305827 0.000000 + 6 H 1.0000 0 1.008 2.355868 -4.097369 -0.000000 + 7 H 1.0000 0 1.008 -2.355868 4.097369 -0.000000 + 8 H 1.0000 0 1.008 -2.339642 -4.116292 -0.000001 + 9 H 1.0000 0 1.008 2.339642 4.116293 0.000000 + 10 C 6.0000 0 12.011 -5.542498 0.092962 -0.000000 + 11 C 6.0000 0 12.011 5.542498 -0.092962 0.000000 + 12 H 1.0000 0 1.008 -6.335720 2.015587 -0.000001 + 13 H 1.0000 0 1.008 6.335720 -2.015587 0.000000 + 14 C 6.0000 0 12.011 -7.130248 -1.890388 0.000001 + 15 C 6.0000 0 12.011 7.130249 1.890387 0.000000 + 16 H 1.0000 0 1.008 -6.468146 -3.853256 0.000001 + 17 H 1.0000 0 1.008 6.468147 3.853256 0.000000 + 18 H 1.0000 0 1.008 -9.184678 -1.620558 0.000001 + 19 H 1.0000 0 1.008 9.184678 1.620557 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.871922753377 0.00000000 0.00000000 + C 1 2 0 1.422843292450 58.74386819 0.00000000 + C 2 1 3 1.422843302966 58.74386867 180.00000331 + C 3 1 2 1.402361753719 121.35739686 0.00000000 + C 4 2 1 1.402361761480 121.35739626 0.00000000 + H 3 1 2 1.098863075486 119.02835897 179.99999915 + H 4 2 1 1.098863080170 119.02835978 180.00000209 + H 5 3 1 1.097717328564 119.43174564 180.00000121 + H 6 4 2 1.097717326577 119.43174540 180.00000270 + C 2 1 3 1.497908666079 177.89685053 179.99989427 + C 1 2 3 1.497908679921 177.89684558 0.00000000 + H 11 2 5 1.100598068803 114.40997259 180.00002122 + H 12 1 6 1.100598076530 114.40997167 180.00000000 + C 11 2 5 1.344425260839 126.68839587 0.00000000 + C 12 1 6 1.344425256860 126.68839932 0.00000000 + H 15 11 2 1.096205948615 122.68138351 0.00000000 + H 16 12 1 1.096205945930 122.68138426 0.00000000 + H 15 11 2 1.096494176258 121.19624373 179.99999681 + H 16 12 1 1.096494178925 121.19624202 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.427147481660 0.00000000 0.00000000 + C 1 2 0 2.688784154217 58.74386819 0.00000000 + C 2 1 3 2.688784174089 58.74386867 180.00000331 + C 3 1 2 2.650079655214 121.35739686 0.00000000 + C 4 2 1 2.650079669881 121.35739626 0.00000000 + H 3 1 2 2.076550271347 119.02835897 179.99999915 + H 4 2 1 2.076550280199 119.02835978 180.00000209 + H 5 3 1 2.074385123446 119.43174564 180.00000121 + H 6 4 2 2.074385119691 119.43174540 180.00000270 + C 2 1 3 2.830637152516 177.89685053 179.99989427 + C 1 2 3 2.830637178674 177.89684558 0.00000000 + H 11 2 5 2.079828933561 114.40997259 180.00002122 + H 12 1 6 2.079828948163 114.40997167 180.00000000 + C 11 2 5 2.540595550511 126.68839587 0.00000000 + C 12 1 6 2.540595542992 126.68839932 0.00000000 + H 15 11 2 2.071529029257 122.68138351 0.00000000 + H 16 12 1 2.071529024184 122.68138426 0.00000000 + H 15 11 2 2.072073700567 121.19624373 179.99999681 + H 16 12 1 2.072073705607 121.19624202 180.00000121 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Producing symmetrization matrix ... done ( 0.003 sec) +Total time needed ... 0.009 sec + +Warning: Geometry matches/Basis set matches and symmetry is to be used + We proceed in good trust that the input orbitals and irreps are correct +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 362 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.41 (81.03%) +Average number of basis functions per batch ... 52.20 (86.99%) +Average number of large shells per batch ... 27.34 (84.34%) +Average number of large basis fcns per batch ... 45.32 (86.82%) +Maximum spatial batch extension ... 3.47, 3.95, 44.34 au +Average spatial batch extension ... 0.46, 0.53, 1.10 au + +Time for grid setup = 0.208 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -382.04973432 -382.0497343178 0.000271 0.000271 0.000830 0.000057 + *** Restarting incremental Fock matrix formation *** + 1 -382.04973816 -0.0000038406 0.000075 0.000084 0.000298 0.000020 + 2 -382.04973846 -0.0000003000 0.000016 0.000070 0.000148 0.000007 + 3 -382.04973845 0.0000000084 0.000030 0.000045 0.000105 0.000004 + 4 -382.04973846 -0.0000000146 0.000003 0.000009 0.000019 0.000001 + 5 -382.04973846 0.0000000004 0.000006 0.000006 0.000012 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87176 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.7 sec +Reduced shell lists constructed in 0.9 sec + +Total number of grid points ... 87176 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Average number of shells per batch ... 31.34 (78.36%) +Average number of basis functions per batch ... 50.82 (84.71%) +Average number of large shells per batch ... 25.49 (81.33%) +Average number of large basis fcns per batch ... 42.70 (84.03%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 1.2 sec +Final integration ... done ( 0.4 sec) +Change in XC energy ... -0.001047344 +Integrated number of electrons ... 69.999951346 +Previous integrated no of electrons ... 69.996618191 +Total Energy : -382.05078581 Eh -10396.13041 eV + Last Energy change ... -5.4769e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.0018e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050785808976 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000007678 0.000163401 0.000000027 + 2 C : 0.000007679 -0.000163388 -0.000000019 + 3 C : -0.000051433 0.000000967 -0.000000027 + 4 C : 0.000051432 -0.000000964 -0.000000023 + 5 C : 0.000147464 0.000008164 -0.000000021 + 6 C : -0.000147460 -0.000008158 0.000000054 + 7 H : -0.000010462 -0.000016132 -0.000000008 + 8 H : 0.000010461 0.000016131 0.000000006 + 9 H : -0.000123674 0.000051869 -0.000000013 + 10 H : 0.000123673 -0.000051869 0.000000014 + 11 C : 0.000083695 -0.000014026 -0.000000216 + 12 C : -0.000083718 0.000014043 -0.000000019 + 13 H : -0.000024536 -0.000001700 -0.000000036 + 14 H : 0.000024524 0.000001691 -0.000000005 + 15 C : -0.000141395 0.000024687 0.000000199 + 16 C : 0.000141408 -0.000024699 0.000000029 + 17 H : 0.000002850 -0.000009042 0.000000050 + 18 H : -0.000002828 0.000009048 0.000000003 + 19 H : 0.000000767 -0.000008366 -0.000000000 + 20 H : -0.000000770 0.000008344 0.000000004 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0004430409 +RMS gradient ... 0.0000571963 +MAX gradient ... 0.0001634008 + +------- +TIMINGS +------- + +Total SCF gradient time ... 4.568 sec + +One electron gradient .... 0.085 sec ( 1.9%) +Prescreening matrices .... 0.048 sec ( 1.0%) +Two electron gradient .... 1.524 sec ( 33.4%) +XC gradient .... 2.145 sec ( 47.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050785809 Eh +Current gradient norm .... 0.000443041 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998849 +Lowest eigenvalues of augmented Hessian: + -0.000000573 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.001517391 +The final length of the internal step .... 0.001517391 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001599470 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003182213 RMS(Int)= 2.4781202209 + Iter 1: RMS(Cart)= 0.0000000698 RMS(Int)= 0.0000000527 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000071242 0.0000050000 NO + RMS gradient 0.0000468017 0.0001000000 YES + MAX gradient 0.0001375241 0.0003000000 YES + RMS step 0.0001599470 0.0020000000 YES + MAX step 0.0006335720 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4228 0.000090 -0.0001 1.4228 + 2. B(C 3,C 1) 1.4228 0.000090 -0.0001 1.4228 + 3. B(C 4,C 2) 1.4024 -0.000009 0.0000 1.4024 + 4. B(C 4,C 1) 1.4214 -0.000094 0.0001 1.4214 + 5. B(C 5,C 0) 1.4214 -0.000093 0.0001 1.4214 + 6. B(C 5,C 3) 1.4024 -0.000009 0.0000 1.4024 + 7. B(H 6,C 2) 1.0989 0.000009 -0.0000 1.0989 + 8. B(H 7,C 3) 1.0989 0.000009 -0.0000 1.0989 + 9. B(H 8,C 4) 1.0977 0.000015 0.0000 1.0977 + 10. B(H 9,C 5) 1.0977 0.000015 0.0000 1.0977 + 11. B(C 10,C 1) 1.4979 0.000074 -0.0001 1.4978 + 12. B(C 11,C 0) 1.4979 0.000074 -0.0001 1.4978 + 13. B(H 12,C 10) 1.1006 0.000004 -0.0000 1.1006 + 14. B(H 13,C 11) 1.1006 0.000004 -0.0000 1.1006 + 15. B(C 14,C 10) 1.3444 0.000089 -0.0001 1.3444 + 16. B(C 15,C 11) 1.3444 0.000089 -0.0001 1.3444 + 17. B(H 16,C 14) 1.0962 0.000014 -0.0000 1.0962 + 18. B(H 17,C 15) 1.0962 0.000014 -0.0000 1.0962 + 19. B(H 18,C 14) 1.0965 -0.000004 -0.0000 1.0965 + 20. B(H 19,C 15) 1.0965 -0.000004 -0.0000 1.0965 + 21. A(C 2,C 0,C 5) 117.78 -0.000022 -0.00 117.77 + 22. A(C 2,C 0,C 11) 119.15 -0.000025 0.01 119.16 + 23. A(C 5,C 0,C 11) 123.07 0.000047 -0.00 123.07 + 24. A(C 3,C 1,C 10) 119.15 -0.000025 0.01 119.16 + 25. A(C 4,C 1,C 10) 123.07 0.000046 -0.00 123.07 + 26. A(C 3,C 1,C 4) 117.78 -0.000022 -0.00 117.77 + 27. A(C 0,C 2,C 4) 121.36 0.000017 0.01 121.36 + 28. A(C 0,C 2,H 6) 119.03 0.000006 -0.01 119.02 + 29. A(C 4,C 2,H 6) 119.61 -0.000023 0.00 119.62 + 30. A(C 1,C 3,C 5) 121.36 0.000016 0.01 121.36 + 31. A(C 5,C 3,H 7) 119.61 -0.000023 0.00 119.62 + 32. A(C 1,C 3,H 7) 119.03 0.000006 -0.01 119.02 + 33. A(C 1,C 4,C 2) 120.86 0.000005 -0.00 120.86 + 34. A(C 1,C 4,H 8) 119.71 -0.000138 0.04 119.74 + 35. A(C 2,C 4,H 8) 119.43 0.000132 -0.04 119.40 + 36. A(C 3,C 5,H 9) 119.43 0.000133 -0.04 119.40 + 37. A(C 0,C 5,C 3) 120.86 0.000005 -0.00 120.86 + 38. A(C 0,C 5,H 9) 119.71 -0.000138 0.04 119.74 + 39. A(H 12,C 10,C 14) 118.90 -0.000092 0.02 118.92 + 40. A(C 1,C 10,C 14) 126.69 0.000129 -0.02 126.67 + 41. A(C 1,C 10,H 12) 114.41 -0.000037 -0.00 114.41 + 42. A(H 13,C 11,C 15) 118.90 -0.000092 0.02 118.92 + 43. A(C 0,C 11,C 15) 126.69 0.000129 -0.02 126.67 + 44. A(C 0,C 11,H 13) 114.41 -0.000038 -0.00 114.41 + 45. A(H 16,C 14,H 18) 116.12 -0.000009 -0.00 116.12 + 46. A(C 10,C 14,H 18) 121.20 0.000020 -0.01 121.19 + 47. A(C 10,C 14,H 16) 122.68 -0.000011 0.01 122.69 + 48. A(H 17,C 15,H 19) 116.12 -0.000009 -0.00 116.12 + 49. A(C 11,C 15,H 19) 121.20 0.000020 -0.01 121.19 + 50. A(C 11,C 15,H 17) 122.68 -0.000011 0.01 122.69 + 51. D(H 6,C 2,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 53. D(C 4,C 2,C 0,C 5) -0.00 -0.000000 0.00 0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 -0.000000 0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 56. D(H 7,C 3,C 1,C 10) -0.00 -0.000000 0.00 0.00 + 57. D(C 5,C 3,C 1,C 4) -0.00 -0.000000 0.00 0.00 + 58. D(H 7,C 3,C 1,C 4) -180.00 0.000000 -0.00 -180.00 + 59. D(C 1,C 4,C 2,H 6) -180.00 0.000000 -0.00 -180.00 + 60. D(C 1,C 4,C 2,C 0) 0.00 0.000000 -0.00 -0.00 + 61. D(H 8,C 4,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 62. D(H 8,C 4,C 1,C 3) -180.00 0.000000 -0.00 -180.00 + 63. D(C 2,C 4,C 1,C 10) -180.00 0.000000 -0.00 -180.00 + 64. D(H 8,C 4,C 2,C 0) -180.00 0.000000 -0.00 -180.00 + 65. D(C 2,C 4,C 1,C 3) 0.00 0.000000 0.00 0.00 + 66. D(H 8,C 4,C 2,H 6) 0.00 0.000000 -0.00 -0.00 + 67. D(H 9,C 5,C 3,H 7) -0.00 -0.000000 0.00 0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 -0.000000 0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) 0.00 0.000000 -0.00 -0.00 + 70. D(H 9,C 5,C 0,C 11) -0.00 0.000000 -0.00 -0.00 + 71. D(H 9,C 5,C 0,C 2) -180.00 -0.000000 0.00 -180.00 + 72. D(H 9,C 5,C 3,C 1) -180.00 0.000000 -0.00 -180.00 + 73. D(C 3,C 5,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 74. D(C 3,C 5,C 0,C 2) -0.00 -0.000000 0.00 0.00 + 75. D(C 14,C 10,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 76. D(C 14,C 10,C 1,C 3) -180.00 0.000000 -0.00 -180.00 + 77. D(H 12,C 10,C 1,C 4) -180.00 0.000000 -0.00 -180.00 + 78. D(H 12,C 10,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 79. D(C 15,C 11,C 0,C 2) 180.00 0.000000 -0.00 180.00 + 80. D(H 13,C 11,C 0,C 5) 180.00 0.000000 -0.00 180.00 + 81. D(H 13,C 11,C 0,C 2) -0.00 0.000000 -0.00 -0.00 + 82. D(C 15,C 11,C 0,C 5) -0.00 0.000000 -0.00 -0.00 + 83. D(H 18,C 14,C 10,H 12) 0.00 0.000000 -0.00 -0.00 + 84. D(H 18,C 14,C 10,C 1) 180.00 -0.000000 0.00 180.00 + 85. D(H 16,C 14,C 10,H 12) -180.00 0.000000 -0.00 -180.00 + 86. D(H 16,C 14,C 10,C 1) -0.00 -0.000000 0.00 0.00 + 87. D(H 19,C 15,C 11,H 13) -0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) -180.00 -0.000000 0.00 -180.00 + 89. D(H 17,C 15,C 11,H 13) 180.00 0.000000 -0.00 180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.436014 0.002674 0.000004 + C -1.436014 -0.002675 0.000008 + C 0.700010 -1.214950 0.000008 + C -0.700010 1.214949 0.000006 + C -0.702347 -1.220141 0.000009 + C 0.702347 1.220141 0.000003 + H 1.246591 -2.168223 0.000009 + H -1.246590 2.168223 0.000004 + H -1.237624 -2.178512 0.000011 + H 1.237624 2.178511 -0.000001 + C -2.932918 0.049415 0.000006 + C 2.932918 -0.049415 -0.000000 + H -3.352560 1.066844 0.000016 + H 3.352561 -1.066844 0.000003 + C -3.772836 -1.000276 -0.000012 + C 3.772835 1.000277 -0.000008 + H -3.422404 -2.038946 -0.000026 + H 3.422403 2.038946 -0.000013 + H -4.860005 -0.857599 -0.000015 + H 4.860005 0.857600 -0.000011 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.713673 0.005053 0.000007 + 1 C 6.0000 0 12.011 -2.713673 -0.005054 0.000016 + 2 C 6.0000 0 12.011 1.322827 -2.295923 0.000015 + 3 C 6.0000 0 12.011 -1.322827 2.295922 0.000012 + 4 C 6.0000 0 12.011 -1.327243 -2.305733 0.000017 + 5 C 6.0000 0 12.011 1.327243 2.305732 0.000005 + 6 H 1.0000 0 1.008 2.355715 -4.097349 0.000018 + 7 H 1.0000 0 1.008 -2.355714 4.097348 0.000008 + 8 H 1.0000 0 1.008 -2.338770 -4.116790 0.000021 + 9 H 1.0000 0 1.008 2.338770 4.116789 -0.000002 + 10 C 6.0000 0 12.011 -5.542411 0.093381 0.000011 + 11 C 6.0000 0 12.011 5.542412 -0.093381 -0.000001 + 12 H 1.0000 0 1.008 -6.335420 2.016043 0.000029 + 13 H 1.0000 0 1.008 6.335421 -2.016043 0.000006 + 14 C 6.0000 0 12.011 -7.129626 -1.890248 -0.000023 + 15 C 6.0000 0 12.011 7.129625 1.890249 -0.000016 + 16 H 1.0000 0 1.008 -6.467407 -3.853049 -0.000049 + 17 H 1.0000 0 1.008 6.467404 3.853050 -0.000024 + 18 H 1.0000 0 1.008 -9.184079 -1.620627 -0.000028 + 19 H 1.0000 0 1.008 9.184079 1.620629 -0.000021 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.872032630949 0.00000000 0.00000000 + C 1 2 0 1.422782406421 58.74205267 0.00000000 + C 2 1 3 1.422782384871 58.74205107 179.99988495 + C 3 1 2 1.402366267020 121.36334232 0.00000000 + C 4 2 1 1.402366218205 121.36334370 0.00000000 + H 3 1 2 1.098854350768 119.01999094 179.99996513 + H 4 2 1 1.098854355980 119.01999102 179.99988213 + H 5 3 1 1.097722877878 119.39669858 179.99990353 + H 6 4 2 1.097722877199 119.39669735 179.99986317 + C 2 1 3 1.497810028302 177.90030309 180.00515758 + C 1 2 3 1.497810045071 177.90032280 0.00000000 + H 11 2 5 1.100573072812 114.40686073 179.99940449 + H 12 1 6 1.100573074897 114.40687466 179.99988049 + C 11 2 5 1.344363822951 126.67230420 0.00000000 + C 12 1 6 1.344363820092 126.67228470 0.00000000 + H 15 11 2 1.096192182555 122.69108355 0.00000000 + H 16 12 1 1.096192182294 122.69107634 0.00000000 + H 15 11 2 1.096492031139 121.18868007 180.00013261 + H 16 12 1 1.096492033568 121.18868630 180.00002619 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.427355120180 0.00000000 0.00000000 + C 1 2 0 2.688669096297 58.74205267 0.00000000 + C 2 1 3 2.688669055573 58.74205107 179.99988495 + C 3 1 2 2.650088184116 121.36334232 0.00000000 + C 4 2 1 2.650088091870 121.36334370 0.00000000 + H 3 1 2 2.076533784019 119.01999094 179.99996513 + H 4 2 1 2.076533793869 119.01999102 179.99988213 + H 5 3 1 2.074395610129 119.39669858 179.99990353 + H 6 4 2 2.074395608845 119.39669735 179.99986317 + C 2 1 3 2.830450754132 177.90030309 180.00515758 + C 1 2 3 2.830450785820 177.90032280 0.00000000 + H 11 2 5 2.079781697983 114.40686073 179.99940449 + H 12 1 6 2.079781701923 114.40687466 179.99988049 + C 11 2 5 2.540479449728 126.67230420 0.00000000 + C 12 1 6 2.540479444327 126.67228470 0.00000000 + H 15 11 2 2.071503015174 122.69108355 0.00000000 + H 16 12 1 2.071503014680 122.69107634 0.00000000 + H 15 11 2 2.072069646880 121.18868007 180.00013261 + H 16 12 1 2.072069651469 121.18868630 180.00002619 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_gopt + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.7893115473 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.002 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 -0.000000 0.000000 -0.000000 0.000297 + 2 0.000000 -0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 1.000000 0.000000 -0.000811 + 4 -0.000000 -0.000000 0.000000 0.000000 1.000000 -0.000002 + 5 0.000000 0.000297 0.000000 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+ Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.1 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 362 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.41 (81.03%) +Average number of basis functions per batch ... 52.20 (86.99%) +Average number of large shells per batch ... 27.34 (84.34%) +Average number of large basis fcns per batch ... 45.32 (86.82%) +Maximum spatial batch extension ... 3.47, 3.95, 44.34 au +Average spatial batch extension ... 0.46, 0.53, 1.10 au + +Time for grid setup = 0.237 sec + +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -382.049739654177 Eh + Energy Change : -382.049739654177 Eh + MAX-DP : 0.000074168682 + RMS-DP : 0.000006557087 + Orbital gradient : 0.000034250816 + Orbital Rotation : 0.000034250816 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662262 (UP= 34.99831131 DN= 34.99831131) + Exchange : -43.80688306 + Correlation : -2.71775984 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.049739698725 Eh + Energy Change : -0.000000044548 Eh + MAX-DP : 0.000026867387 + RMS-DP : 0.000002729812 + Orbital gradient : 0.000008806772 + Orbital Rotation : 0.000015933165 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662264 (UP= 34.99831132 DN= 34.99831132) + Exchange : -43.80687744 + Correlation : -2.71776012 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.049739701949 Eh + Energy Change : -0.000000003224 Eh + MAX-DP : 0.000040988421 + RMS-DP : 0.000001826737 + Orbital gradient : 0.000006776457 + Orbital Rotation : 0.000019647727 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662262 (UP= 34.99831131 DN= 34.99831131) + Exchange : -43.80687650 + Correlation : -2.71776016 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.049739701542 Eh + Energy Change : 0.000000000406 Eh + MAX-DP : 0.000022688682 + RMS-DP : 0.000001048214 + Orbital gradient : 0.000006620089 + Orbital Rotation : 0.000012105229 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662267 (UP= 34.99831133 DN= 34.99831133) + Exchange : -43.80687579 + Correlation : -2.71776018 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87176 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.6 sec +Reduced shell lists constructed in 0.8 sec + +Total number of grid points ... 87176 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Average number of shells per batch ... 31.34 (78.36%) +Average number of basis functions per batch ... 50.82 (84.71%) +Average number of large shells per batch ... 25.49 (81.33%) +Average number of large basis fcns per batch ... 42.70 (84.03%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 1.2 sec +Final integration ... done ( 0.3 sec) +Change in XC energy ... -0.001046450 +Integrated number of electrons ... 69.999950611 +Previous integrated no of electrons ... 69.996622640 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05078615 Eh -10396.13042 eV + +Components: +Nuclear Repulsion : 445.78931155 Eh 12130.54387 eV +Electronic Energy : -827.84009770 Eh -22526.67429 eV +One Electron Energy: -1400.34353183 Eh -38105.28474 eV +Two Electron Energy: 572.50343413 Eh 15578.61044 eV + +Virial components: +Potential Energy : -757.89035466 Eh -20623.24502 eV +Kinetic Energy : 375.83956850 Eh 10227.11460 eV +Virial Ratio : 2.01652625 + + +DFT components: +N(Alpha) : 34.999975305712 electrons +N(Beta) : 34.999975305712 electrons +N(Total) : 69.999950611424 electrons +E(X) : -43.807939824405 Eh +E(C) : -2.717742995927 Eh +E(XC) : -46.525682820332 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.6958e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6295e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8242e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.0086e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5576e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016221 -272.5552 1-Bu + 1 2.0000 -10.016174 -272.5540 1-Ag + 2 2.0000 -10.004148 -272.2267 2-Bu + 3 2.0000 -10.004147 -272.2267 2-Ag + 4 2.0000 -10.002896 -272.1926 3-Bu + 5 2.0000 -10.002893 -272.1925 3-Ag + 6 2.0000 -10.002171 -272.1729 4-Bu + 7 2.0000 -10.002032 -272.1691 4-Ag + 8 2.0000 -9.988590 -271.8033 5-Bu + 9 2.0000 -9.988590 -271.8033 5-Ag + 10 2.0000 -0.805770 -21.9261 6-Ag + 11 2.0000 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2s 0.218272 -0.218502 -0.126476 0.149098 0.047931 0.417792 + 5C 1pz 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 0.000001 + 5C 1px 0.254673 0.327753 0.438496 0.219212 0.479620 -0.299842 + 5C 1py -0.334479 -0.117097 0.095094 -0.001788 -0.361819 -0.558670 + 6H 1s 0.139961 0.210321 -0.042187 0.017046 -0.006432 0.269542 + 7H 1s -0.139961 0.210321 -0.042187 -0.017046 -0.006432 -0.269542 + 8H 1s -0.005045 0.056557 -0.190520 0.106793 0.041676 -0.275236 + 9H 1s 0.005045 0.056557 -0.190520 -0.106793 0.041676 0.275236 + 10C 1s -0.022282 0.040787 0.041747 0.061445 -0.027065 -0.012378 + 10C 2s 0.172092 -0.283035 -0.327309 -0.465843 0.215370 0.075522 + 10C 1pz -0.000000 0.000003 0.000003 0.000005 -0.000003 0.000001 + 10C 1px -0.522453 -0.260425 0.635434 0.357413 -0.246816 0.362212 + 10C 1py 0.229689 0.515529 0.219197 0.675645 -0.475573 0.044847 + 11C 1s 0.022282 0.040787 0.041747 -0.061445 -0.027065 0.012378 + 11C 2s -0.172092 -0.283035 -0.327309 0.465843 0.215370 -0.075522 + 11C 1pz 0.000000 0.000001 0.000002 -0.000002 -0.000001 -0.000001 + 11C 1px -0.522453 0.260425 -0.635434 0.357413 0.246816 0.362212 + 11C 1py 0.229689 -0.515529 -0.219197 0.675645 0.475573 0.044847 + 12H 1s -0.348237 -0.317832 0.145569 -0.172608 0.157795 0.045333 + 13H 1s 0.348237 -0.317832 0.145570 0.172608 0.157795 -0.045333 + 14C 1s 0.018350 -0.031014 -0.049214 -0.071063 0.041550 -0.010352 + 14C 2s -0.130159 0.224942 0.368000 0.536169 -0.324907 0.087676 + 14C 1pz -0.000002 0.000001 0.000004 0.000005 -0.000003 0.000002 + 14C 1px 0.322234 0.555226 0.103085 0.467945 -0.272410 -0.029373 + 14C 1py -0.477841 -0.080859 0.604391 0.477296 -0.304721 0.219623 + 15C 1s -0.018350 -0.031014 -0.049214 0.071063 0.041550 0.010352 + 15C 2s 0.130159 0.224942 0.368000 -0.536169 -0.324907 -0.087676 + 15C 1pz 0.000001 0.000001 0.000002 -0.000002 -0.000001 -0.000001 + 15C 1px 0.322234 -0.555226 -0.103085 0.467945 0.272410 -0.029373 + 15C 1py -0.477841 0.080858 -0.604391 0.477296 0.304721 0.219623 + 16H 1s -0.359246 -0.287414 0.261241 0.012059 -0.034365 0.135475 + 17H 1s 0.359246 -0.287414 0.261241 -0.012059 -0.034365 -0.135475 + 18H 1s 0.340025 0.332143 -0.116219 0.092747 -0.046737 -0.064168 + 19H 1s -0.340025 0.332143 -0.116219 -0.092748 -0.046737 0.064168 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004524 + 1 C : -0.004524 + 2 C : -0.076202 + 3 C : -0.076202 + 4 C : -0.076896 + 5 C : -0.076896 + 6 H : 0.077303 + 7 H : 0.077303 + 8 H : 0.078936 + 9 H : 0.078936 + 10 C : -0.076220 + 11 C : -0.076220 + 12 H : 0.076555 + 13 H : 0.076555 + 14 C : -0.154035 + 15 C : -0.154035 + 16 H : 0.076061 + 17 H : 0.076061 + 18 H : 0.079022 + 19 H : 0.079022 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136859 s : 3.136859 + pz : 0.993491 p : 2.867665 + px : 0.928802 + py : 0.945373 + 1 C s : 3.136859 s : 3.136859 + pz : 0.993491 p : 2.867665 + px : 0.928802 + py : 0.945373 + 2 C s : 3.151047 s : 3.151047 + pz : 1.001305 p : 2.925155 + px : 0.956103 + py : 0.967747 + 3 C s : 3.151047 s : 3.151047 + pz : 1.001305 p : 2.925155 + px : 0.956103 + py : 0.967747 + 4 C s : 3.148647 s : 3.148647 + pz : 1.000994 p : 2.928248 + px : 0.955452 + py : 0.971803 + 5 C s : 3.148647 s : 3.148647 + pz : 1.000994 p : 2.928248 + px : 0.955452 + py : 0.971803 + 6 H s : 0.922697 s : 0.922697 + 7 H s : 0.922697 s : 0.922697 + 8 H s : 0.921064 s : 0.921064 + 9 H s : 0.921064 s : 0.921064 + 10 C s : 3.153678 s : 3.153678 + pz : 0.998278 p : 2.922543 + px : 0.934899 + py : 0.989366 + 11 C s : 3.153678 s : 3.153678 + pz : 0.998278 p : 2.922543 + px : 0.934899 + py : 0.989366 + 12 H s : 0.923445 s : 0.923445 + 13 H s : 0.923445 s : 0.923445 + 14 C s : 3.168775 s : 3.168775 + pz : 1.005933 p : 2.985260 + px : 0.992155 + py : 0.987172 + 15 C s : 3.168775 s : 3.168775 + pz : 1.005933 p : 2.985260 + px : 0.992155 + py : 0.987172 + 16 H s : 0.923939 s : 0.923939 + 17 H s : 0.923939 s : 0.923939 + 18 H s : 0.920978 s : 0.920978 + 19 H s : 0.920978 s : 0.920978 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9774 B( 0-C , 3-C ) : -0.0542 B( 0-C , 4-C ) : -0.0539 +B( 0-C , 5-C ) : 0.9764 B( 0-C , 6-H ) : -0.0506 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0522 B( 1-C , 2-C ) : -0.0542 B( 1-C , 3-C ) : 0.9774 +B( 1-C , 4-C ) : 0.9764 B( 1-C , 5-C ) : -0.0539 B( 1-C , 7-H ) : -0.0506 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0522 B( 2-C , 4-C ) : 1.0179 +B( 2-C , 5-C ) : -0.0614 B( 2-C , 6-H ) : 0.7757 B( 2-C , 8-H ) : -0.0505 +B( 2-C , 11-C ) : -0.0575 B( 3-C , 4-C ) : -0.0614 B( 3-C , 5-C ) : 1.0179 +B( 3-C , 7-H ) : 0.7757 B( 3-C , 9-H ) : -0.0505 B( 3-C , 10-C ) : -0.0575 +B( 4-C , 6-H ) : -0.0504 B( 4-C , 8-H ) : 0.7757 B( 5-C , 7-H ) : -0.0504 +B( 5-C , 9-H ) : 0.7757 B( 10-C , 12-H ) : 0.7724 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7724 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0554 +B( 13-H , 15-C ) : -0.0554 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7764 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7764 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003602 + 1 C : 0.003602 + 2 C : -0.043599 + 3 C : -0.043599 + 4 C : -0.044028 + 5 C : -0.044028 + 6 H : 0.041673 + 7 H : 0.041673 + 8 H : 0.043465 + 9 H : 0.043465 + 10 C : -0.038876 + 11 C : -0.038876 + 12 H : 0.040928 + 13 H : 0.040928 + 14 C : -0.090975 + 15 C : -0.090975 + 16 H : 0.042997 + 17 H : 0.042997 + 18 H : 0.044813 + 19 H : 0.044813 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032346 s : 3.032346 + pz : 0.992570 p : 2.964052 + px : 0.974576 + py : 0.996906 + 1 C s : 3.032346 s : 3.032346 + pz : 0.992570 p : 2.964052 + px : 0.974576 + py : 0.996906 + 2 C s : 3.032017 s : 3.032017 + pz : 1.001637 p : 3.011582 + px : 1.005577 + py : 1.004368 + 3 C s : 3.032017 s : 3.032017 + pz : 1.001637 p : 3.011582 + px : 1.005577 + py : 1.004368 + 4 C s : 3.029379 s : 3.029379 + pz : 1.001394 p : 3.014649 + px : 1.005145 + py : 1.008110 + 5 C s : 3.029379 s : 3.029379 + pz : 1.001394 p : 3.014649 + px : 1.005145 + py : 1.008110 + 6 H s : 0.958327 s : 0.958327 + 7 H s : 0.958327 s : 0.958327 + 8 H s : 0.956535 s : 0.956535 + 9 H s : 0.956535 s : 0.956535 + 10 C s : 3.033367 s : 3.033367 + pz : 0.997646 p : 3.005508 + px : 0.982688 + py : 1.025174 + 11 C s : 3.033367 s : 3.033367 + pz : 0.997646 p : 3.005508 + px : 0.982688 + py : 1.025174 + 12 H s : 0.959072 s : 0.959072 + 13 H s : 0.959072 s : 0.959072 + 14 C s : 3.033018 s : 3.033018 + pz : 1.006753 p : 3.057957 + px : 1.025102 + py : 1.026102 + 15 C s : 3.033018 s : 3.033018 + pz : 1.006753 p : 3.057957 + px : 1.025102 + py : 1.026102 + 16 H s : 0.957003 s : 0.957003 + 17 H s : 0.957003 s : 0.957003 + 18 H s : 0.955187 s : 0.955187 + 19 H s : 0.955187 s : 0.955187 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 1-C ) : 0.0988 B( 0-C , 2-C ) : 1.3763 B( 0-C , 5-C ) : 1.3787 +B( 0-C , 11-C ) : 1.0837 B( 1-C , 3-C ) : 1.3763 B( 1-C , 4-C ) : 1.3787 +B( 1-C , 10-C ) : 1.0837 B( 2-C , 3-C ) : 0.0991 B( 2-C , 4-C ) : 1.4783 +B( 2-C , 6-H ) : 0.9741 B( 3-C , 5-C ) : 1.4783 B( 3-C , 7-H ) : 0.9741 +B( 4-C , 5-C ) : 0.1021 B( 4-C , 8-H ) : 0.9718 B( 5-C , 9-H ) : 0.9718 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9129 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9129 B( 14-C , 16-H ) : 0.9780 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9780 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01622 -10.01617 -10.00415 -10.00415 -10.00290 -10.00289 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.1 0.0 + 1 C s 49.8 49.8 0.1 0.1 0.1 0.0 + 2 C s 0.0 0.0 0.0 0.0 12.2 14.1 + 3 C s 0.0 0.0 0.0 0.0 12.2 14.1 + 4 C s 0.0 0.0 0.0 0.0 37.7 35.8 + 5 C s 0.0 0.0 0.0 0.0 37.7 35.8 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00217 -10.00203 -9.98859 -9.98859 -0.80577 -0.75020 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.8 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.8 0.6 + 2 C s 37.7 35.8 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 37.7 35.8 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 12.2 14.1 0.0 0.0 11.9 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 12.2 14.1 0.0 0.0 11.9 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.4 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.4 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71421 -0.69603 -0.66384 -0.58502 -0.55524 -0.52797 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.6 + 0 C py 0.0 5.8 0.0 2.9 9.1 0.2 + 1 C s 0.0 0.1 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.6 + 1 C py 0.0 5.8 0.0 2.9 9.1 0.2 + 2 C s 2.1 18.1 1.7 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.1 18.1 1.7 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.5 2.8 0.7 + 4 C px 0.8 1.6 1.1 0.3 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.5 2.8 0.7 + 5 C px 0.8 1.6 1.1 0.3 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 0.3 6.4 +13 H s 2.6 0.0 0.5 1.7 0.3 6.4 +14 C s 14.8 0.2 12.0 6.3 1.3 5.7 +14 C px 0.6 0.0 0.0 0.4 0.7 1.3 +14 C py 1.1 0.0 0.4 0.6 0.0 4.6 +15 C s 14.8 0.2 12.0 6.3 1.3 5.7 +15 C px 0.6 0.0 0.0 0.4 0.7 1.3 +15 C py 1.1 0.0 0.4 0.6 0.0 4.6 +16 H s 2.4 0.1 2.2 3.0 0.1 5.8 +17 H s 2.4 0.1 2.2 3.0 0.1 5.8 +18 H s 2.5 0.0 3.0 2.7 1.1 3.6 +19 H s 2.5 0.0 3.0 2.7 1.1 3.6 + + 18 19 20 21 22 23 + -0.50648 -0.45367 -0.43561 -0.40698 -0.39424 -0.39250 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 0 C px 3.7 3.4 2.2 0.0 4.9 0.0 + 0 C py 0.4 0.1 3.6 1.7 5.5 0.0 + 1 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 1 C px 3.7 3.4 2.2 0.0 4.9 0.0 + 1 C py 0.4 0.1 3.6 1.7 5.5 0.0 + 2 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 2 C px 0.7 4.8 6.0 0.1 2.1 0.9 + 2 C py 8.1 2.3 0.0 8.7 0.0 0.0 + 3 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 3 C px 0.7 4.8 6.0 0.1 2.1 0.9 + 3 C py 8.1 2.3 0.0 8.7 0.0 0.0 + 4 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 4 C px 0.0 2.5 2.2 4.2 1.4 2.6 + 4 C py 9.1 2.0 1.2 3.5 9.0 0.6 + 5 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 5 C px 0.0 2.5 2.2 4.2 1.4 2.6 + 5 C py 9.1 2.0 1.2 3.5 9.0 0.6 + 6 H s 2.0 3.2 1.7 7.7 0.2 0.0 + 7 H s 2.0 3.2 1.7 7.7 0.2 0.0 + 8 H s 5.9 1.5 0.6 8.1 2.6 1.9 + 9 H s 5.9 1.5 0.6 8.1 2.6 1.9 +10 C s 2.7 1.2 0.2 0.1 0.0 0.4 +10 C px 0.0 7.4 3.5 2.3 4.5 0.2 +10 C py 1.0 1.5 7.1 0.5 0.7 10.6 +11 C s 2.7 1.2 0.2 0.1 0.0 0.4 +11 C px 0.0 7.4 3.5 2.3 4.5 0.2 +11 C py 1.0 1.5 7.1 0.5 0.7 10.6 +12 H s 2.6 4.0 3.9 0.1 0.0 3.1 +13 H s 2.6 4.0 3.9 0.1 0.0 3.1 +14 C s 2.4 0.3 0.1 0.2 0.0 0.0 +14 C px 1.0 0.4 9.0 2.4 1.2 17.9 +14 C py 1.9 8.4 0.6 1.6 9.5 0.6 +15 C s 2.4 0.3 0.1 0.2 0.0 0.0 +15 C px 1.0 0.4 9.0 2.4 1.2 17.9 +15 C py 1.9 8.4 0.6 1.6 9.5 0.6 +16 H s 1.9 5.6 0.8 0.3 6.8 0.1 +17 H s 1.9 5.6 0.8 0.3 6.8 0.1 +18 H s 2.0 0.1 5.1 1.7 1.1 10.0 +19 H s 2.0 0.1 5.1 1.7 1.1 10.0 + + 24 25 26 27 28 29 + -0.37028 -0.34756 -0.34364 -0.32072 -0.30754 -0.28913 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 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0.0 0.2 +10 C py 0.0 4.3 1.0 1.1 2.0 0.8 +11 C s 6.6 3.3 0.7 1.6 4.9 6.0 +11 C px 5.2 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.3 1.0 1.1 2.0 0.8 +12 H s 0.7 12.1 1.0 1.4 6.5 4.4 +13 H s 0.7 12.1 1.0 1.4 6.5 4.4 +14 C s 1.6 0.2 9.7 6.7 0.5 3.2 +14 C px 1.2 3.1 0.1 0.3 3.3 0.2 +14 C py 0.2 3.1 2.3 2.8 0.0 0.0 +15 C s 1.6 0.2 9.7 6.7 0.5 3.2 +15 C px 1.2 3.1 0.1 0.3 3.3 0.2 +15 C py 0.2 3.1 2.3 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.9 0.1 1.4 +17 H s 0.0 5.9 8.9 6.9 0.1 1.4 +18 H s 4.4 2.4 3.4 3.2 4.0 2.1 +19 H s 4.4 2.4 3.4 3.2 4.0 2.1 + + 48 49 50 51 52 53 + 0.45604 0.48150 0.52974 0.54915 0.57938 0.60280 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.4 1.1 4.1 0.0 0.0 3.5 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.0 3.8 0.0 10.4 1.3 1.8 + 1 C s 2.4 1.1 4.1 0.0 0.0 3.5 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.0 3.8 0.0 10.4 1.3 1.8 + 2 C s 2.4 9.8 0.1 8.9 0.0 1.2 + 2 C px 0.5 0.5 0.1 0.4 2.8 14.1 + 2 C py 0.9 0.2 8.0 0.0 8.0 3.3 + 3 C s 2.4 9.8 0.1 8.9 0.0 1.2 + 3 C px 0.5 0.5 0.1 0.4 2.8 14.1 + 3 C py 0.9 0.2 8.0 0.0 8.0 3.3 + 4 C s 3.1 7.6 2.0 1.6 0.0 7.2 + 4 C px 0.5 1.2 0.0 8.1 3.1 6.2 + 4 C py 1.5 0.4 3.2 0.4 11.9 2.0 + 5 C s 3.1 7.6 2.0 1.6 0.0 7.2 + 5 C px 0.5 1.2 0.0 8.1 3.1 6.2 + 5 C py 1.5 0.4 3.2 0.4 11.9 2.0 + 6 H s 0.2 1.3 2.3 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.3 2.5 6.3 0.1 + 8 H s 7.3 3.2 0.1 1.3 8.5 1.6 + 9 H s 7.3 3.2 0.1 1.3 8.5 1.6 +10 C s 3.2 1.1 5.1 0.8 2.3 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.3 +10 C py 0.1 0.0 0.9 2.5 0.6 0.1 +11 C s 3.2 1.1 5.1 0.8 2.3 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.3 +11 C py 0.1 0.0 0.9 2.5 0.6 0.1 +12 H s 2.8 0.2 2.6 0.8 0.2 1.6 +13 H s 2.8 0.2 2.6 0.8 0.2 1.6 +14 C s 10.2 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.4 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.5 2.4 +15 C s 10.2 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.4 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.5 2.4 +16 H s 8.7 2.6 1.8 0.3 0.4 1.3 +17 H s 8.7 2.6 1.8 0.3 0.4 1.3 +18 H s 3.3 7.3 2.0 4.2 0.2 0.0 +19 H s 3.3 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62847 0.64287 0.68650 0.72062 0.78288 0.79788 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.4 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.1 1.3 6.2 14.0 0.1 + 1 C s 7.4 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.1 1.3 6.2 14.0 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.0 + 2 C px 0.1 5.4 4.3 0.2 7.0 2.8 + 2 C py 1.9 1.2 1.1 1.4 3.0 7.2 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.0 + 3 C px 0.1 5.4 4.3 0.2 7.0 2.8 + 3 C py 1.9 1.2 1.1 1.4 3.0 7.2 + 4 C s 0.8 0.8 0.3 0.5 0.0 2.6 + 4 C px 1.9 3.4 5.8 1.3 6.8 2.3 + 4 C py 3.3 0.5 0.3 0.0 3.8 8.4 + 5 C s 0.8 0.8 0.3 0.5 0.0 2.6 + 5 C px 1.9 3.4 5.8 1.3 6.8 2.3 + 5 C py 3.3 0.5 0.3 0.0 3.8 8.4 + 6 H s 0.5 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.5 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.3 0.1 2.2 + 9 H s 0.0 0.1 1.1 0.3 0.1 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.4 2.5 12.1 3.3 1.5 4.0 +10 C py 1.8 8.2 1.2 12.6 5.9 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.4 2.5 12.1 3.3 1.5 4.0 +11 C py 1.8 8.2 1.2 12.6 5.9 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.6 0.1 +14 C px 3.5 9.6 0.3 6.1 2.0 0.0 +14 C py 7.2 0.3 10.7 6.2 2.4 1.4 +15 C s 0.3 0.8 2.2 4.6 1.6 0.1 +15 C px 3.5 9.6 0.3 6.1 2.0 0.0 +15 C py 7.2 0.3 10.7 6.2 2.4 1.4 +16 H s 3.9 2.3 2.1 0.0 0.1 0.5 +17 H s 3.9 2.3 2.1 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0045 6.0000 -0.0045 3.9730 3.9730 -0.0000 + 1 C 6.0045 6.0000 -0.0045 3.9730 3.9730 -0.0000 + 2 C 6.0762 6.0000 -0.0762 3.9692 3.9692 -0.0000 + 3 C 6.0762 6.0000 -0.0762 3.9692 3.9692 -0.0000 + 4 C 6.0769 6.0000 -0.0769 3.9701 3.9701 -0.0000 + 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 6 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 + 7 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 + 8 H 0.9211 1.0000 0.0789 0.9938 0.9938 -0.0000 + 9 H 0.9211 1.0000 0.0789 0.9938 0.9938 0.0000 + 10 C 6.0762 6.0000 -0.0762 3.9682 3.9682 -0.0000 + 11 C 6.0762 6.0000 -0.0762 3.9682 3.9682 -0.0000 + 12 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 + 13 H 0.9234 1.0000 0.0766 0.9941 0.9941 -0.0000 + 14 C 6.1540 6.0000 -0.1540 3.9649 3.9649 -0.0000 + 15 C 6.1540 6.0000 -0.1540 3.9649 3.9649 -0.0000 + 16 H 0.9239 1.0000 0.0761 0.9942 0.9942 -0.0000 + 17 H 0.9239 1.0000 0.0761 0.9942 0.9942 -0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3625 B( 0-C , 5-C ) : 1.3654 B( 0-C , 11-C ) : 1.0666 +B( 1-C , 3-C ) : 1.3625 B( 1-C , 4-C ) : 1.3654 B( 1-C , 10-C ) : 1.0666 +B( 2-C , 4-C ) : 1.4654 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4654 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1018 B( 4-C , 8-H ) : 0.9596 +B( 5-C , 9-H ) : 0.9596 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9011 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9011 B( 14-C , 16-H ) : 0.9666 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9666 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.589 sec +Sum of individual times .... 5.973 sec ( 90.7%) + +Fock matrix formation .... 4.546 sec ( 69.0%) + XC integration .... 0.792 sec ( 17.4% of F) + Basis function eval. .... 0.426 sec ( 53.7% of XC) + Density eval. .... 0.080 sec ( 10.2% of XC) + XC-Functional eval. .... 0.068 sec ( 8.6% of XC) + XC-Potential eval. .... 0.057 sec ( 7.1% of XC) +Diagonalization .... 0.002 sec ( 0.0%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.026 sec ( 0.4%) +Initial guess .... 0.003 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.001 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.003 sec ( 0.0%) +Grid generation .... 1.394 sec ( 21.2%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050786152428 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_gopt.gbw +Electron density file ... dvb_gopt.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000004) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 0.00004 +Nuclear contribution : -0.00000 0.00000 -0.00004 + ----------------------------------------- +Total Dipole Moment : -0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00001 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.154218 0.022810 0.019871 +Rotational constants in MHz : 4623.335310 683.823060 595.713012 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000003 +x,y,z [Debye]: -0.000000 -0.000000 -0.000007 + + + +Timings for individual modules: + +Sum of individual times ... 68.035 sec (= 1.134 min) +GTO integral calculation ... 6.114 sec (= 0.102 min) 9.0 % +SCF iterations ... 44.619 sec (= 0.744 min) 65.6 % +SCF Gradient evaluation ... 15.621 sec (= 0.260 min) 23.0 % +Geometry relaxation ... 1.681 sec (= 0.028 min) 2.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 9 seconds 414 msec diff --git a/ORCA/ORCA4.1/dvb_ir.inp b/ORCA/ORCA4.1/dvb_ir.inp new file mode 100644 index 0000000..edd40a7 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_ir.inp @@ -0,0 +1,27 @@ +! rks b3lyp sto-3g usesym freq + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_ir.out b/ORCA/ORCA4.1/dvb_ir.out new file mode 100644 index 0000000..d8426aa --- /dev/null +++ b/ORCA/ORCA4.1/dvb_ir.out @@ -0,0 +1,2006 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_ir.inp +| 1> ! rks b3lyp sto-3g usesym freq +| 2> +| 3> * xyz 0 1 +| 4> C -1.4152533224 0.2302217854 0.0000000000 +| 5> C 1.4152533224 -0.2302217854 0.0000000000 +| 6> C -0.4951331558 1.3144608674 0.0000000000 +| 7> C 0.4951331558 -1.3144608674 0.0000000000 +| 8> C 0.8894090436 1.0909493743 0.0000000000 +| 9> C -0.8894090436 -1.0909493743 0.0000000000 +| 10> H -0.8795511985 2.3437343748 0.0000000000 +| 11> H 0.8795511985 -2.3437343748 0.0000000000 +| 12> H 1.5779041557 1.9450061275 0.0000000000 +| 13> H -1.5779041557 -1.9450061275 0.0000000000 +| 14> C 2.8845844962 -0.5210893778 0.0000000000 +| 15> C -2.8845844962 0.5210893778 0.0000000000 +| 16> H 3.1403356810 -1.5919605685 0.0000000000 +| 17> H -3.1403356810 1.5919605685 0.0000000000 +| 18> C 3.8800428103 0.3822535424 0.0000000000 +| 19> C -3.8800428103 -0.3822535424 0.0000000000 +| 20> H 3.6946765858 1.4624389570 0.0000000000 +| 21> H -3.6946765858 -1.4624389570 0.0000000000 +| 22> H 4.9316453546 0.0711049543 0.0000000000 +| 23> H -4.9316453546 -0.0711049543 0.0000000000 +| 24> * +| 25> %pal +| 26> nprocs 4 +| 27> end +| 28> +| 29> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_ir.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_ir + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.172 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.176 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.264 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9976199520 0.000000000000 0.04234293 0.00317345 0.0774190 0.7000 + 1 -382.0182185781 -0.020598626087 0.03328543 0.00250684 0.0484906 0.7000 + ***Turning on DIIS*** + 2 -382.0295502266 -0.011331648589 0.06530323 0.00496892 0.0259506 0.0000 + 3 -382.0471195112 -0.017569284546 0.02207466 0.00161336 0.0173642 0.0000 + 4 -382.0495756332 -0.002456121986 0.00553572 0.00038910 0.0038551 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04969450 -0.0001188715 0.000381 0.000381 0.000974 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04970131 -0.0000068012 0.000225 0.000899 0.000887 0.000048 + 7 -382.04970143 -0.0000001273 0.000168 0.000354 0.000638 0.000028 + 8 -382.04970190 -0.0000004695 0.000055 0.000119 0.000206 0.000014 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.8 sec +Reduced shell lists constructed in 1.0 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 1.3 sec +Final integration ... done ( 0.3 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077811 electrons +E(X) : -43.808373149417 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672974 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9948e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_ir.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_ir.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_ir.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 2.5536 4-Au + 37 0.0000 0.114445 3.1142 4-Bg + 38 0.0000 0.185911 5.0589 5-Au + 39 0.0000 0.276036 7.5113 5-Bg + 40 0.0000 0.336080 9.1452 16-Ag + 41 0.0000 0.344180 9.3656 16-Bu + 42 0.0000 0.383190 10.4271 17-Bu + 43 0.0000 0.384806 10.4711 17-Ag + 44 0.0000 0.413970 11.2647 18-Ag + 45 0.0000 0.414854 11.2888 18-Bu + 46 0.0000 0.429401 11.6846 19-Bu + 47 0.0000 0.443036 12.0556 19-Ag + 48 0.0000 0.457435 12.4474 20-Bu + 49 0.0000 0.482028 13.1166 20-Ag + 50 0.0000 0.529256 14.4018 21-Ag + 51 0.0000 0.550017 14.9667 21-Bu + 52 0.0000 0.580068 15.7844 22-Ag + 53 0.0000 0.602079 16.3834 22-Bu + 54 0.0000 0.628541 17.1035 23-Bu + 55 0.0000 0.643479 17.5099 23-Ag + 56 0.0000 0.686464 18.6796 24-Ag + 57 0.0000 0.720983 19.6189 24-Bu + 58 0.0000 0.782712 21.2987 25-Ag + 59 0.0000 0.797950 21.7133 25-Bu + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 11 sec + +Total time .... 11.702 sec +Sum of individual times .... 10.775 sec ( 92.1%) + +Fock matrix formation .... 8.589 sec ( 73.4%) + XC integration .... 1.416 sec ( 16.5% of F) + Basis function eval. .... 0.415 sec ( 29.3% of XC) + Density eval. .... 0.132 sec ( 9.4% of XC) + XC-Functional eval. .... 0.136 sec ( 9.6% of XC) + XC-Potential eval. .... 0.080 sec ( 5.6% of XC) +Diagonalization .... 0.016 sec ( 0.1%) +Density matrix formation .... 0.002 sec ( 0.0%) +Population analysis .... 0.054 sec ( 0.5%) +Initial guess .... 0.425 sec ( 3.6%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.049 sec ( 0.4%) +SOSCF solution .... 0.062 sec ( 0.5%) +Grid generation .... 1.578 sec ( 13.5%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758039645 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_ir.gbw +Electron density file ... dvb_ir.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------- + ORCA SCF HESSIAN +------------------------------------------------------------------------------- + +Hessian of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 1.0e-10 +Integral primitive cutoff ... 1.0e-11 + +Setting up DFT Hessian calculations ... +Electron density on the grid ... found on disk +Electron density on the final grid ... found on disk +Building xc-kernel on the grid ... done ( 0.0 sec) +Building xc-kernel on the final grid ... done ( 0.1 sec) + done ( 0.4 sec) + +Nuclear repulsion Hessian ... done ( 0.0 sec) + +---------------------------------------------- +Forming right-hand sides of CP-SCF equations ... +---------------------------------------------- +One electron integral derivatives ... done ( 0.3 sec) +Transforming the overlap derivative matrices ... done ( 0.1 sec) +Making the Q(x) pseudodensities ... done ( 0.0 sec) +Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) +Calculating energy weighted overlap derivatives ... done ( 0.0 sec) +Two electron integral derivatives ... done ( 1.8 sec) +Exchange-correlation integral derivatives ... done ( 6.3 sec) +tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) +Response fock operator R(S(x)) ... done ( 2.2 sec) +XC Response fock operator R(S(x)) ... done ( 3.3 sec) +tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) +Transforming and finalizing RHSs ... done ( 0.0 sec) + +---------------------------------------------- +Solving the CP-SCF equations ... +---------------------------------------------- + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.001120729170 + CP-SCF ITERATION 2: 0.000303241672 + CP-SCF ITERATION 3: 0.000014326795 + CP-SCF ITERATION 4: 0.000001221972 + CP-SCF ITERATION 5: 0.000000820904 + + ... done ( 22.9 sec) +Forming perturbed density Hessian contributions ... done ( 0.0 sec) +Making the perturbed densities ... done ( 0.1 sec) +2nd integral derivative contribs ... done ( 10.6 sec) +Exchange-correlation Hessian ... done ( 15.7 sec) +Dipol derivatives ... done ( 1.1 sec) + +Total SCF Hessian time: 0 days 0 hours 1 min 5 sec + +Writing the Hessian file to the disk ... done + + +Maximum memory used throughout the entire calculation: 62.0 MB + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 45.75 cm**-1 + 7: 78.40 cm**-1 + 8: 150.60 cm**-1 + 9: 180.11 cm**-1 + 10: 264.98 cm**-1 + 11: 300.47 cm**-1 + 12: 407.63 cm**-1 + 13: 423.66 cm**-1 + 14: 468.46 cm**-1 + 15: 487.28 cm**-1 + 16: 577.95 cm**-1 + 17: 656.63 cm**-1 + 18: 673.11 cm**-1 + 19: 706.11 cm**-1 + 20: 734.54 cm**-1 + 21: 809.77 cm**-1 + 22: 862.07 cm**-1 + 23: 892.00 cm**-1 + 24: 895.08 cm**-1 + 25: 979.17 cm**-1 + 26: 979.27 cm**-1 + 27: 1016.16 cm**-1 + 28: 1034.70 cm**-1 + 29: 1072.97 cm**-1 + 30: 1101.62 cm**-1 + 31: 1106.31 cm**-1 + 32: 1106.46 cm**-1 + 33: 1110.14 cm**-1 + 34: 1203.93 cm**-1 + 35: 1260.84 cm**-1 + 36: 1284.10 cm**-1 + 37: 1295.99 cm**-1 + 38: 1350.00 cm**-1 + 39: 1398.09 cm**-1 + 40: 1421.69 cm**-1 + 41: 1427.17 cm**-1 + 42: 1514.14 cm**-1 + 43: 1564.63 cm**-1 + 44: 1574.46 cm**-1 + 45: 1639.20 cm**-1 + 46: 1690.44 cm**-1 + 47: 1738.13 cm**-1 + 48: 1813.54 cm**-1 + 49: 1814.48 cm**-1 + 50: 3393.75 cm**-1 + 51: 3394.38 cm**-1 + 52: 3432.49 cm**-1 + 53: 3432.53 cm**-1 + 54: 3447.32 cm**-1 + 55: 3450.90 cm**-1 + 56: 3470.82 cm**-1 + 57: 3473.99 cm**-1 + 58: 3546.07 cm**-1 + 59: 3546.08 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the Cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 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-0.000000 -0.000000 -0.000000 -0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 6: 45.75 0.030792 ( 0.000000 0.000000 -0.175478) + 7: 78.40 0.000000 ( 0.000000 -0.000000 -0.000000) + 8: 150.60 0.358709 ( 0.000000 0.000000 0.598923) + 9: 180.11 0.260668 ( 0.430626 0.274279 -0.000000) + 10: 264.98 0.000000 ( 0.000000 -0.000000 -0.000000) + 11: 300.47 0.000000 ( -0.000000 0.000000 0.000000) + 12: 407.63 0.000000 ( -0.000000 0.000000 0.000000) + 13: 423.66 0.111165 ( -0.000000 0.000000 -0.333414) + 14: 468.46 6.145043 ( -0.000000 -0.000000 -2.478920) + 15: 487.28 2.000153 ( 1.366890 0.362993 0.000000) + 16: 577.95 0.000000 ( 0.000000 0.000000 -0.000000) + 17: 656.63 0.000000 ( 0.000000 -0.000000 -0.000000) + 18: 673.11 0.000000 ( -0.000000 0.000000 -0.000000) + 19: 706.11 0.509101 ( -0.000000 0.000000 -0.713513) + 20: 734.54 4.125878 ( 1.971501 0.488941 0.000000) + 21: 809.77 0.000000 ( 0.000000 0.000000 -0.000000) + 22: 862.07 0.000000 ( -0.000000 0.000000 0.000000) + 23: 892.00 0.000000 ( -0.000000 0.000000 0.000002) + 24: 895.08 26.775542 ( 0.000000 0.000000 5.174509) + 25: 979.17 0.000000 ( 0.000000 0.000000 -0.000008) + 26: 979.27 36.630470 ( -0.000000 -0.000000 6.052311) + 27: 1016.16 0.000000 ( 0.000000 0.000000 0.000000) + 28: 1034.70 0.007134 ( -0.000000 -0.000000 -0.084463) + 29: 1072.97 0.517189 ( -0.691309 -0.198194 -0.000000) + 30: 1101.62 8.554261 ( 2.912675 0.265675 -0.000000) + 31: 1106.31 13.611353 ( 0.000000 0.000000 -3.689357) + 32: 1106.46 0.000000 ( -0.000000 -0.000000 -0.000033) + 33: 1110.14 0.000000 ( -0.000000 0.000000 -0.000000) + 34: 1203.93 1.424037 ( -0.969300 -0.696056 -0.000000) + 35: 1260.84 0.000000 ( 0.000000 -0.000000 -0.000000) + 36: 1284.10 0.069059 ( -0.226793 0.132756 0.000000) + 37: 1295.99 0.000000 ( 0.000000 0.000000 -0.000000) + 38: 1350.00 8.861123 ( -2.972547 -0.158389 0.000000) + 39: 1398.09 0.000000 ( -0.000000 0.000000 -0.000000) + 40: 1421.69 8.799617 ( 2.793981 0.996637 0.000000) + 41: 1427.17 0.000000 ( -0.000001 -0.000001 0.000000) + 42: 1514.14 18.689618 ( 1.767906 -3.945139 -0.000000) + 43: 1564.63 0.000000 ( -0.000000 0.000000 0.000000) + 44: 1574.46 0.650940 ( -0.674957 0.442010 0.000000) + 45: 1639.20 15.330078 ( -3.808748 -0.907476 -0.000000) + 46: 1690.44 0.000000 ( -0.000000 -0.000000 -0.000000) + 47: 1738.13 0.000000 ( 0.000000 -0.000000 -0.000000) + 48: 1813.54 0.000000 ( 0.000000 -0.000002 -0.000000) + 49: 1814.48 1.489426 ( 0.250268 -1.194484 -0.000000) + 50: 3393.75 96.565216 ( 9.049702 3.829896 -0.000000) + 51: 3394.38 0.000000 ( 0.000021 0.000009 0.000000) + 52: 3432.49 3.888828 ( -1.825893 -0.744944 -0.000000) + 53: 3432.53 0.000000 ( -0.000009 -0.000004 0.000000) + 54: 3447.32 1.217907 ( 0.307618 -1.059848 0.000000) + 55: 3450.90 0.000000 ( -0.000000 -0.000000 -0.000000) + 56: 3470.82 5.551051 ( -0.303717 -2.336409 -0.000000) + 57: 3473.99 0.000000 ( 0.000000 0.000001 0.000000) + 58: 3546.07 0.047956 ( 0.204103 0.079361 0.000000) + 59: 3546.08 0.000000 ( 0.000004 0.000002 0.000000) + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 54 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 130.19 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 45.75 E(vib) ... 0.53 +freq. 78.40 E(vib) ... 0.49 +freq. 150.60 E(vib) ... 0.40 +freq. 180.11 E(vib) ... 0.37 +freq. 264.98 E(vib) ... 0.29 +freq. 300.47 E(vib) ... 0.26 +freq. 407.63 E(vib) ... 0.19 +freq. 423.66 E(vib) ... 0.18 +freq. 468.46 E(vib) ... 0.16 +freq. 487.28 E(vib) ... 0.15 +freq. 577.95 E(vib) ... 0.11 +freq. 656.63 E(vib) ... 0.08 +freq. 673.11 E(vib) ... 0.08 +freq. 706.11 E(vib) ... 0.07 +freq. 734.54 E(vib) ... 0.06 +freq. 809.77 E(vib) ... 0.05 +freq. 862.07 E(vib) ... 0.04 +freq. 892.00 E(vib) ... 0.03 +freq. 895.08 E(vib) ... 0.03 +freq. 979.17 E(vib) ... 0.03 +freq. 979.27 E(vib) ... 0.03 +freq. 1016.16 E(vib) ... 0.02 +freq. 1034.70 E(vib) ... 0.02 +freq. 1072.97 E(vib) ... 0.02 +freq. 1101.62 E(vib) ... 0.02 +freq. 1106.31 E(vib) ... 0.02 +freq. 1106.46 E(vib) ... 0.02 +freq. 1110.14 E(vib) ... 0.02 +freq. 1203.93 E(vib) ... 0.01 +freq. 1260.84 E(vib) ... 0.01 +freq. 1284.10 E(vib) ... 0.01 +freq. 1295.99 E(vib) ... 0.01 +freq. 1350.00 E(vib) ... 0.01 +freq. 1398.09 E(vib) ... 0.00 +freq. 1421.69 E(vib) ... 0.00 +freq. 1427.17 E(vib) ... 0.00 +freq. 1514.14 E(vib) ... 0.00 +freq. 1564.63 E(vib) ... 0.00 +freq. 1574.46 E(vib) ... 0.00 +freq. 1639.20 E(vib) ... 0.00 +freq. 1690.44 E(vib) ... 0.00 +freq. 1738.13 E(vib) ... 0.00 +freq. 1813.54 E(vib) ... 0.00 +freq. 1814.48 E(vib) ... 0.00 +freq. 3393.75 E(vib) ... 0.00 +freq. 3394.38 E(vib) ... 0.00 +freq. 3432.49 E(vib) ... 0.00 +freq. 3432.53 E(vib) ... 0.00 +freq. 3447.32 E(vib) ... 0.00 +freq. 3450.90 E(vib) ... 0.00 +freq. 3470.82 E(vib) ... 0.00 +freq. 3473.99 E(vib) ... 0.00 +freq. 3546.07 E(vib) ... 0.00 +freq. 3546.08 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -382.05075804 Eh +Zero point energy ... 0.17701490 Eh 111.08 kcal/mol +Thermal vibrational correction ... 0.00607459 Eh 3.81 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -381.86483600 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00890714 Eh 5.59 kcal/mol +Non-thermal (ZPE) correction 0.17701490 Eh 111.08 kcal/mol +----------------------------------------------------------------------- +Total correction 0.18592204 Eh 116.67 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -381.86483600 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -381.86389179 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2h, Symmetry Number: 2 +Rotational constants in cm-1: 0.153923 0.022856 0.019901 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.01027187 Eh 6.45 kcal/mol +Rotational entropy ... 0.01337276 Eh 8.39 kcal/mol +Translational entropy ... 0.01924489 Eh 12.08 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.04288952 Eh 26.91 kcal/mol + + +------------------- +GIBBS FREE ENTHALPY +------------------- + +The Gibbs free enthalpy is G = H - T*S + +Total enthalpy ... -381.86389179 Eh +Total entropy correction ... -0.04288952 Eh -26.91 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free enthalpy ... -381.90678131 Eh + +For completeness - the Gibbs free enthalpy minus the electronic energy +G-E(el) ... 0.14397673 Eh 90.35 kcal/mol + + +Timings for individual modules: + +Sum of individual times ... 88.630 sec (= 1.477 min) +GTO integral calculation ... 9.493 sec (= 0.158 min) 10.7 % +SCF iterations ... 12.733 sec (= 0.212 min) 14.4 % +Analytical frequency calculation... 66.404 sec (= 1.107 min) 74.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 30 seconds 235 msec diff --git a/ORCA/ORCA4.1/dvb_nmr.inp b/ORCA/ORCA4.1/dvb_nmr.inp new file mode 100644 index 0000000..f5b56b9 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_nmr.inp @@ -0,0 +1,24 @@ +! NMR B3LYP sto-3g autoaux noautostart + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* diff --git a/ORCA/ORCA4.1/dvb_nmr.out b/ORCA/ORCA4.1/dvb_nmr.out new file mode 100644 index 0000000..52e6c7d --- /dev/null +++ b/ORCA/ORCA4.1/dvb_nmr.out @@ -0,0 +1,1805 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + + +Information: The global flag for chemical shieldings has been found + ==>> will calculate the chemical shieldings for all atoms in the system + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_nmr.inp +| 1> ! NMR B3LYP sto-3g autoaux noautostart +| 2> +| 3> * xyz 0 1 +| 4> C -1.4152533224 0.2302217854 0.0000000000 +| 5> C 1.4152533224 -0.2302217854 0.0000000000 +| 6> C -0.4951331558 1.3144608674 0.0000000000 +| 7> C 0.4951331558 -1.3144608674 0.0000000000 +| 8> C 0.8894090436 1.0909493743 0.0000000000 +| 9> C -0.8894090436 -1.0909493743 0.0000000000 +| 10> H -0.8795511985 2.3437343748 0.0000000000 +| 11> H 0.8795511985 -2.3437343748 0.0000000000 +| 12> H 1.5779041557 1.9450061275 0.0000000000 +| 13> H -1.5779041557 -1.9450061275 0.0000000000 +| 14> C 2.8845844962 -0.5210893778 0.0000000000 +| 15> C -2.8845844962 0.5210893778 0.0000000000 +| 16> H 3.1403356810 -1.5919605685 0.0000000000 +| 17> H -3.1403356810 1.5919605685 0.0000000000 +| 18> C 3.8800428103 0.3822535424 0.0000000000 +| 19> C -3.8800428103 -0.3822535424 0.0000000000 +| 20> H 3.6946765858 1.4624389570 0.0000000000 +| 21> H -3.6946765858 -1.4624389570 0.0000000000 +| 22> H 4.9316453546 0.0711049543 0.0000000000 +| 23> H -4.9316453546 -0.0711049543 0.0000000000 +| 24> * +| 25> +| 26> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.415253 0.230222 0.000000 + C 1.415253 -0.230222 0.000000 + C -0.495133 1.314461 0.000000 + C 0.495133 -1.314461 0.000000 + C 0.889409 1.090949 0.000000 + C -0.889409 -1.090949 0.000000 + H -0.879551 2.343734 0.000000 + H 0.879551 -2.343734 0.000000 + H 1.577904 1.945006 0.000000 + H -1.577904 -1.945006 0.000000 + C 2.884584 -0.521089 0.000000 + C -2.884584 0.521089 0.000000 + H 3.140336 -1.591961 0.000000 + H -3.140336 1.591961 0.000000 + C 3.880043 0.382254 0.000000 + C -3.880043 -0.382254 0.000000 + H 3.694677 1.462439 0.000000 + H -3.694677 -1.462439 0.000000 + H 4.931645 0.071105 0.000000 + H -4.931645 -0.071105 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.674441 0.435056 0.000000 + 1 C 6.0000 0 12.011 2.674441 -0.435056 0.000000 + 2 C 6.0000 0 12.011 -0.935666 2.483971 0.000000 + 3 C 6.0000 0 12.011 0.935666 -2.483971 0.000000 + 4 C 6.0000 0 12.011 1.680740 2.061596 0.000000 + 5 C 6.0000 0 12.011 -1.680740 -2.061596 0.000000 + 6 H 1.0000 0 1.008 -1.662111 4.429016 0.000000 + 7 H 1.0000 0 1.008 1.662111 -4.429016 0.000000 + 8 H 1.0000 0 1.008 2.981807 3.675529 0.000000 + 9 H 1.0000 0 1.008 -2.981807 -3.675529 0.000000 + 10 C 6.0000 0 12.011 5.451075 -0.984716 0.000000 + 11 C 6.0000 0 12.011 -5.451075 0.984716 0.000000 + 12 H 1.0000 0 1.008 5.934374 -3.008369 0.000000 + 13 H 1.0000 0 1.008 -5.934374 3.008369 0.000000 + 14 C 6.0000 0 12.011 7.332218 0.722355 0.000000 + 15 C 6.0000 0 12.011 -7.332218 -0.722355 0.000000 + 16 H 1.0000 0 1.008 6.981927 2.763609 0.000000 + 17 H 1.0000 0 1.008 -6.981927 -2.763609 0.000000 + 18 H 1.0000 0 1.008 9.319459 0.134369 0.000000 + 19 H 1.0000 0 1.008 -9.319459 -0.134369 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.071 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.073 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 26.07 (65.17%) +Average number of basis functions per batch ... 42.76 (71.27%) +Average number of large shells per batch ... 19.45 (74.61%) +Average number of large basis fcns per batch ... 32.72 (76.52%) +Maximum spatial batch extension ... 16.50, 21.02, 22.44 au +Average spatial batch extension ... 3.25, 3.97, 5.12 au + +Time for grid setup = 0.157 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 70.005505507 + EX = -54.264798496 + EC = -2.295147279 + EX+EC = -56.559945775 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9972474004 0.000000000000 0.04234247 0.00317912 0.0762853 0.7000 + 1 -382.0178339594 -0.020586559030 0.03328342 0.00251114 0.0477194 0.7000 + ***Turning on DIIS*** + 2 -382.0291574446 -0.011323485204 0.06525574 0.00497687 0.0256262 0.0000 + 3 -382.0467146068 -0.017557162182 0.02207792 0.00161645 0.0169676 0.0000 + 4 -382.0491693700 -0.002454763169 0.00554053 0.00038939 0.0040373 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04928845 -0.0001190819 0.000381 0.000381 0.000969 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04929522 -0.0000067682 0.000225 0.000902 0.000890 0.000048 + 7 -382.04929535 -0.0000001280 0.000169 0.000356 0.000640 0.000028 + 8 -382.04929582 -0.0000004702 0.000055 0.000119 0.000205 0.000014 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87244 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.4 sec + +Total number of grid points ... 87244 +Total number of batches ... 1372 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4362 +Average number of shells per batch ... 23.85 (59.62%) +Average number of basis functions per batch ... 39.34 (65.57%) +Average number of large shells per batch ... 17.08 (71.64%) +Average number of large basis fcns per batch ... 28.92 (73.50%) +Maximum spatial batch extension ... 17.92, 17.18, 24.37 au +Average spatial batch extension ... 2.34, 2.51, 2.86 au + +Final grid set up in 0.6 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001441312 +Integrated number of electrons ... 69.999765751 +Previous integrated no of electrons ... 69.996766746 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05073715 Eh -10396.12909 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98771502 Eh -22530.69116 eV +One Electron Energy: -1400.63546996 Eh -38113.22878 eV +Two Electron Energy: 572.64775494 Eh 15582.53761 eV + +Virial components: +Potential Energy : -757.89242362 Eh -20623.30132 eV +Kinetic Energy : 375.84168647 Eh 10227.17223 eV +Virial Ratio : 2.01652039 + + +DFT components: +N(Alpha) : 34.999882875671 electrons +N(Beta) : 34.999882875671 electrons +N(Total) : 69.999765751343 electrons +E(X) : -43.808344363297 Eh +E(C) : -2.717827053075 Eh +E(XC) : -46.526171416372 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0224e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9315e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5075e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7059e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7739e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_nmr.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_nmr.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_nmr.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.016097 -272.5519 + 1 2.0000 -10.016049 -272.5505 + 2 2.0000 -10.004154 -272.2269 + 3 2.0000 -10.004153 -272.2268 + 4 2.0000 -10.003031 -272.1963 + 5 2.0000 -10.003029 -272.1962 + 6 2.0000 -10.002387 -272.1788 + 7 2.0000 -10.002244 -272.1749 + 8 2.0000 -9.988406 -271.7983 + 9 2.0000 -9.988405 -271.7983 + 10 2.0000 -0.805815 -21.9273 + 11 2.0000 -0.750313 -20.4171 + 12 2.0000 -0.714223 -19.4350 + 13 2.0000 -0.696274 -18.9466 + 14 2.0000 -0.663626 -18.0582 + 15 2.0000 -0.584900 -15.9159 + 16 2.0000 -0.555459 -15.1148 + 17 2.0000 -0.527894 -14.3647 + 18 2.0000 -0.506306 -13.7773 + 19 2.0000 -0.454008 -12.3542 + 20 2.0000 -0.435562 -11.8522 + 21 2.0000 -0.407453 -11.0874 + 22 2.0000 -0.394069 -10.7232 + 23 2.0000 -0.392405 -10.6779 + 24 2.0000 -0.370809 -10.0902 + 25 2.0000 -0.347374 -9.4525 + 26 2.0000 -0.343439 -9.3454 + 27 2.0000 -0.320833 -8.7303 + 28 2.0000 -0.307473 -8.3668 + 29 2.0000 -0.289375 -7.8743 + 30 2.0000 -0.283884 -7.7249 + 31 2.0000 -0.259772 -7.0688 + 32 2.0000 -0.208586 -5.6759 + 33 2.0000 -0.191512 -5.2113 + 34 2.0000 -0.149231 -4.0608 + 35 0.0000 0.041205 1.1212 + 36 0.0000 0.093857 2.5540 + 37 0.0000 0.114440 3.1141 + 38 0.0000 0.185909 5.0588 + 39 0.0000 0.276036 7.5113 + 40 0.0000 0.336067 9.1449 + 41 0.0000 0.344196 9.3660 + 42 0.0000 0.383197 10.4273 + 43 0.0000 0.384841 10.4721 + 44 0.0000 0.413983 11.2650 + 45 0.0000 0.414840 11.2884 + 46 0.0000 0.429333 11.6828 + 47 0.0000 0.443023 12.0553 + 48 0.0000 0.457418 12.4470 + 49 0.0000 0.481983 13.1154 + 50 0.0000 0.529254 14.4017 + 51 0.0000 0.549980 14.9657 + 52 0.0000 0.580105 15.7854 + 53 0.0000 0.602129 16.3848 + 54 0.0000 0.628561 17.1040 + 55 0.0000 0.643461 17.5095 + 56 0.0000 0.686473 18.6799 + 57 0.0000 0.720988 19.6191 + 58 0.0000 0.782754 21.2998 + 59 0.0000 0.797980 21.7142 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004786 + 1 C : -0.004786 + 2 C : -0.076182 + 3 C : -0.076182 + 4 C : -0.076714 + 5 C : -0.076714 + 6 H : 0.077558 + 7 H : 0.077558 + 8 H : 0.079031 + 9 H : 0.079031 + 10 C : -0.075766 + 11 C : -0.075766 + 12 H : 0.076207 + 13 H : 0.076207 + 14 C : -0.154124 + 15 C : -0.154124 + 16 H : 0.075743 + 17 H : 0.075743 + 18 H : 0.079033 + 19 H : 0.079033 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136883 s : 3.136883 + pz : 0.993624 p : 2.867902 + px : 0.929578 + py : 0.944700 + 1 C s : 3.136883 s : 3.136883 + pz : 0.993624 p : 2.867902 + px : 0.929578 + py : 0.944700 + 2 C s : 3.150872 s : 3.150872 + pz : 1.001379 p : 2.925310 + px : 0.950736 + py : 0.973195 + 3 C s : 3.150872 s : 3.150872 + pz : 1.001379 p : 2.925310 + px : 0.950736 + py : 0.973195 + 4 C s : 3.148692 s : 3.148692 + pz : 1.000802 p : 2.928022 + px : 0.961773 + py : 0.965447 + 5 C s : 3.148692 s : 3.148692 + pz : 1.000802 p : 2.928022 + px : 0.961773 + py : 0.965447 + 6 H s : 0.922442 s : 0.922442 + 7 H s : 0.922442 s : 0.922442 + 8 H s : 0.920969 s : 0.920969 + 9 H s : 0.920969 s : 0.920969 + 10 C s : 3.153723 s : 3.153723 + pz : 0.998069 p : 2.922043 + px : 0.935454 + py : 0.988521 + 11 C s : 3.153723 s : 3.153723 + pz : 0.998069 p : 2.922043 + px : 0.935454 + py : 0.988521 + 12 H s : 0.923793 s : 0.923793 + 13 H s : 0.923793 s : 0.923793 + 14 C s : 3.168714 s : 3.168714 + pz : 1.006126 p : 2.985410 + px : 0.988110 + py : 0.991174 + 15 C s : 3.168714 s : 3.168714 + pz : 1.006126 p : 2.985410 + px : 0.988110 + py : 0.991174 + 16 H s : 0.924257 s : 0.924257 + 17 H s : 0.924257 s : 0.924257 + 18 H s : 0.920967 s : 0.920967 + 19 H s : 0.920967 s : 0.920967 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003404 + 1 C : 0.003404 + 2 C : -0.043531 + 3 C : -0.043531 + 4 C : -0.043885 + 5 C : -0.043885 + 6 H : 0.041893 + 7 H : 0.041893 + 8 H : 0.043540 + 9 H : 0.043540 + 10 C : -0.038573 + 11 C : -0.038573 + 12 H : 0.040679 + 13 H : 0.040679 + 14 C : -0.091147 + 15 C : -0.091147 + 16 H : 0.042767 + 17 H : 0.042767 + 18 H : 0.044853 + 19 H : 0.044853 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032346 s : 3.032346 + pz : 0.992703 p : 2.964250 + px : 0.975529 + py : 0.996018 + 1 C s : 3.032346 s : 3.032346 + pz : 0.992703 p : 2.964250 + px : 0.975529 + py : 0.996018 + 2 C s : 3.031742 s : 3.031742 + pz : 1.001693 p : 3.011789 + px : 1.003409 + py : 1.006687 + 3 C s : 3.031742 s : 3.031742 + pz : 1.001693 p : 3.011789 + px : 1.003409 + py : 1.006687 + 4 C s : 3.029430 s : 3.029430 + pz : 1.001216 p : 3.014455 + px : 1.007496 + py : 1.005743 + 5 C s : 3.029430 s : 3.029430 + pz : 1.001216 p : 3.014455 + px : 1.007496 + py : 1.005743 + 6 H s : 0.958107 s : 0.958107 + 7 H s : 0.958107 s : 0.958107 + 8 H s : 0.956460 s : 0.956460 + 9 H s : 0.956460 s : 0.956460 + 10 C s : 3.033445 s : 3.033445 + pz : 0.997445 p : 3.005128 + px : 0.986243 + py : 1.021439 + 11 C s : 3.033445 s : 3.033445 + pz : 0.997445 p : 3.005128 + px : 0.986243 + py : 1.021439 + 12 H s : 0.959321 s : 0.959321 + 13 H s : 0.959321 s : 0.959321 + 14 C s : 3.032995 s : 3.032995 + pz : 1.006943 p : 3.058152 + px : 1.025483 + py : 1.025726 + 15 C s : 3.032995 s : 3.032995 + pz : 1.006943 p : 3.058152 + px : 1.025483 + py : 1.025726 + 16 H s : 0.957233 s : 0.957233 + 17 H s : 0.957233 s : 0.957233 + 18 H s : 0.955147 s : 0.955147 + 19 H s : 0.955147 s : 0.955147 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0048 6.0000 -0.0048 3.9731 3.9731 -0.0000 + 1 C 6.0048 6.0000 -0.0048 3.9731 3.9731 0.0000 + 2 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 + 3 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0758 6.0000 -0.0758 3.9682 3.9682 0.0000 + 11 C 6.0758 6.0000 -0.0758 3.9682 3.9682 -0.0000 + 12 H 0.9238 1.0000 0.0762 0.9942 0.9942 -0.0000 + 13 H 0.9238 1.0000 0.0762 0.9942 0.9942 -0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9243 1.0000 0.0757 0.9943 0.9943 0.0000 + 17 H 0.9243 1.0000 0.0757 0.9943 0.9943 -0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3630 B( 0-C , 5-C ) : 1.3651 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3630 B( 1-C , 4-C ) : 1.3651 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9012 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9012 B( 14-C , 16-H ) : 0.9665 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9665 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.182 sec +Sum of individual times .... 5.964 sec ( 96.5%) + +Fock matrix formation .... 5.043 sec ( 81.6%) + XC integration .... 0.822 sec ( 16.3% of F) + Basis function eval. .... 0.355 sec ( 43.1% of XC) + Density eval. .... 0.202 sec ( 24.6% of XC) + XC-Functional eval. .... 0.116 sec ( 14.1% of XC) + XC-Potential eval. .... 0.117 sec ( 14.2% of XC) +Diagonalization .... 0.003 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.0%) +Initial guess .... 0.149 sec ( 2.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.035 sec ( 0.6%) +Grid generation .... 0.731 sec ( 11.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050737150729 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Chemical Shifts + (+) Nuclear properties (Hyperfine,Quadrupole) + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_nmr.gbw +Electron density file ... dvb_nmr.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + +------------------------------------------------------------------------------ + ORCA EPR/NMR CALCULATION +------------------------------------------------------------------------------ + +GBWName ... dvb_nmr.gbw +Electron density file ... dvb_nmr.scfp.tmp +Spin density file ... dvb_nmr.scfr.tmp +Treatment of gauge ... GIAO (approximations 1/2el = 0,3) +Details of the CP(SCF) procedure: + Solver = POPLE + MaxIter = 64 + Tolerance= 1.000e-06 + Op-0 = 0- 34 => 35- 59 +Multiplicity ... 1 +g-tensor ... 0 +NMR chemical shifts ... 1 +Number of nuclei for epr/nmr ... 20 + Nucleus: 0C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 1C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 2C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 3C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 4C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 5C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 6H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 7H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 8H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 9H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 10C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 11C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 12H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 13H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 14C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 15C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 16H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 17H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 18H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 19H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N +Forming RHS of the CP-SCF equations ... +Calculating right hand sides for GIAO treatment (new) ... + Entering RightHandSide GIAO. ScalHFX= 0.2000 NeedHFX=1 + -> 1-electron GIAO integrals will be done analytically + -> SCF done analytically but RIJK chosen for GIAO calculation. + Making grid for GIAO integrations ... +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 26.07 (65.17%) +Average number of basis functions per batch ... 42.76 (71.27%) +Average number of large shells per batch ... 19.45 (74.61%) +Average number of large basis fcns per batch ... 32.72 (76.52%) +Maximum spatial batch extension ... 16.50, 21.02, 22.44 au +Average spatial batch extension ... 3.25, 3.97, 5.12 au + +done + Test of existence of the VCD(AuxJK) matrix = 0 + Warning: RI is turned on for GIAO but the Cholesky decomposed V(AuxJK) matrix is not found - making it + Calculating V ... done + Cholesky decomposition ... done + Getting the pre-screening matrix ... done + One-electron GIAO integrals ... done + Calculating G(B)[P] ... (RI-JK: P(aux)-ok JK-RI-ok) (add-J+K:ok) => dG/dB done + DFT XC-terms ... done + Extracting occupied and virtual blocks ... + Operator 0 NO= 35 NV= 25 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done + Building G[dS/dB_ij] (Direct) ... done + Transforming to MO basis ... done + Summing G[dS/dB_ij] into RHS contribs. ... done + + GIAO profiling information: + Total GIAO time ... 2.3 sec + Grid setup ... 0.1 sec ( 4.5%) + RI-V-matrix setup ... 0.1 sec ( 6.3%) + GIAO 1-electron integrals ... 0.0 sec ( 1.1%) + GIAO G(dS/dB) terms ... 0.4 sec ( 18.1%) + GIAO RI-JK ... 1.3 sec ( 53.6%) + GIAO XC-terms ... 0.4 sec ( 16.4%) + + GIAO right hand side done + + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_nmr.gbw +Input Perturbation ... dvb_nmr.pin.tmp +Wavefunction output ... dvb_nmr.pout.tmp +Perturbation mode ... Imaginary perturbation +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 34 to 35... 59 +DFT calculation ... on +Variables per vector in CP-SCF ... 875 +Number of vectors sought ... 3 + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.000181184086 + CP-SCF ITERATION 2: 0.000000230640 + +Forming final perturbed densities ... done +Transforming perturbed density to AO basis ... done + +Magnetic field perturbation calculated in 3.632 sec + +--------------- +CHEMICAL SHIFTS +--------------- + +Note: using conversion factor for au to ppm alpha^2/2 = 26.625677252 +GIAO: Doing para- and diamagnetic shielding integrals analytically ...done + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.122 -0.560 0.000 + -0.692 260.087 0.000 + 0.000 -0.000 244.898 + +Paramagnetic contribution to the shielding tensor (ppm): + -217.451 5.103 0.000 + 7.248 -179.998 -0.000 + 0.000 0.000 -32.497 + +Total shielding tensor (ppm): + 49.671 4.543 0.000 + 6.557 80.090 -0.000 + 0.000 0.000 212.401 + + + Diagonalized sT*s matrix: + + sDSO 267.113 260.096 244.898 iso= 257.369 + sPSO -218.422 -179.027 -32.497 iso= -143.315 + --------------- --------------- --------------- + Total 48.692 81.069 212.401 iso= 114.054 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.122 -0.560 0.000 + -0.692 260.087 -0.000 + 0.000 0.000 244.898 + +Paramagnetic contribution to the shielding tensor (ppm): + -217.451 5.103 -0.000 + 7.248 -179.998 -0.000 + -0.000 -0.000 -32.497 + +Total shielding tensor (ppm): + 49.671 4.543 -0.000 + 6.557 80.090 -0.000 + -0.000 -0.000 212.401 + + + Diagonalized sT*s matrix: + + sDSO 267.113 260.096 244.898 iso= 257.369 + sPSO -218.422 -179.027 -32.497 iso= -143.315 + --------------- --------------- --------------- + Total 48.692 81.069 212.401 iso= 114.054 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.968 2.153 -0.000 + 2.138 259.515 0.000 + 0.000 -0.000 243.740 + +Paramagnetic contribution to the shielding tensor (ppm): + -168.665 15.536 -0.000 + 14.783 -210.561 0.000 + -0.000 -0.000 -37.836 + +Total shielding tensor (ppm): + 98.303 17.689 -0.000 + 16.921 48.954 0.000 + -0.000 -0.000 205.904 + + + Diagonalized sT*s matrix: + + sDSO 258.961 267.522 243.740 iso= 256.741 + sPSO -215.470 -163.756 -37.836 iso= -139.021 + --------------- --------------- --------------- + Total 43.491 103.766 205.904 iso= 117.720 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.968 2.153 0.000 + 2.138 259.515 0.000 + 0.000 0.000 243.740 + +Paramagnetic contribution to the shielding tensor (ppm): + -168.665 15.536 -0.000 + 14.783 -210.561 0.000 + -0.000 0.000 -37.836 + +Total shielding tensor (ppm): + 98.303 17.689 -0.000 + 16.921 48.954 0.000 + -0.000 0.000 205.904 + + + Diagonalized sT*s matrix: + + sDSO 258.961 267.522 243.740 iso= 256.741 + sPSO -215.470 -163.756 -37.836 iso= -139.021 + --------------- --------------- --------------- + Total 43.491 103.766 205.904 iso= 117.720 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.574 -3.627 -0.000 + -3.696 261.196 -0.000 + -0.000 -0.000 245.266 + +Paramagnetic contribution to the shielding tensor (ppm): + -181.888 -27.061 0.000 + -24.565 -197.331 -0.000 + -0.000 -0.000 -29.233 + +Total shielding tensor (ppm): + 83.687 -30.688 0.000 + -28.261 63.865 -0.000 + -0.000 -0.000 216.034 + + + Diagonalized sT*s matrix: + + sDSO 259.233 267.538 245.266 iso= 257.346 + sPSO -216.549 -162.670 -29.233 iso= -136.151 + --------------- --------------- --------------- + Total 42.684 104.868 216.034 iso= 121.195 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.574 -3.627 0.000 + -3.696 261.196 0.000 + 0.000 -0.000 245.266 + +Paramagnetic contribution to the shielding tensor (ppm): + -181.888 -27.061 -0.000 + -24.565 -197.331 0.000 + 0.000 0.000 -29.233 + +Total shielding tensor (ppm): + 83.687 -30.688 -0.000 + -28.261 63.865 0.000 + 0.000 0.000 216.034 + + + Diagonalized sT*s matrix: + + sDSO 259.233 267.538 245.266 iso= 257.346 + sPSO -216.549 -162.670 -29.233 iso= -136.151 + --------------- --------------- --------------- + Total 42.684 104.868 216.034 iso= 121.195 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.093 -4.395 0.000 + -4.525 41.533 -0.000 + -0.000 -0.000 28.803 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.448 5.112 0.000 + 5.282 -14.833 0.000 + 0.000 -0.000 -7.443 + +Total shielding tensor (ppm): + 28.645 0.718 0.000 + 0.756 26.701 0.000 + 0.000 -0.000 21.359 + + + Diagonalized sT*s matrix: + + sDSO 28.803 43.066 28.561 iso= 33.476 + sPSO -7.443 -16.613 0.332 iso= -7.908 + --------------- --------------- --------------- + Total 21.359 26.453 28.893 iso= 25.568 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.093 -4.395 0.000 + -4.525 41.533 -0.000 + 0.000 -0.000 28.803 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.448 5.112 0.000 + 5.282 -14.833 -0.000 + -0.000 0.000 -7.443 + +Total shielding tensor (ppm): + 28.645 0.718 0.000 + 0.756 26.701 -0.000 + -0.000 0.000 21.359 + + + Diagonalized sT*s matrix: + + sDSO 28.803 43.066 28.561 iso= 33.476 + sPSO -7.443 -16.613 0.332 iso= -7.908 + --------------- --------------- --------------- + Total 21.359 26.453 28.893 iso= 25.568 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.037 6.423 0.000 + 6.519 37.307 0.000 + -0.000 -0.000 32.328 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.624 -7.578 -0.000 + -7.712 -10.638 0.000 + 0.000 -0.000 -11.980 + +Total shielding tensor (ppm): + 28.413 -1.155 -0.000 + -1.193 26.669 0.000 + 0.000 -0.000 20.347 + + + Diagonalized sT*s matrix: + + sDSO 32.328 42.042 30.303 iso= 34.891 + sPSO -11.980 -15.963 -1.299 iso= -9.748 + --------------- --------------- --------------- + Total 20.347 26.079 29.003 iso= 25.143 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.037 6.423 -0.000 + 6.519 37.307 -0.000 + 0.000 -0.000 32.328 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.624 -7.578 -0.000 + -7.712 -10.638 -0.000 + 0.000 0.000 -11.980 + +Total shielding tensor (ppm): + 28.413 -1.155 -0.000 + -1.193 26.669 -0.000 + 0.000 0.000 20.347 + + + Diagonalized sT*s matrix: + + sDSO 32.328 42.042 30.303 iso= 34.891 + sPSO -11.980 -15.963 -1.299 iso= -9.748 + --------------- --------------- --------------- + Total 20.347 26.079 29.003 iso= 25.143 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.229 1.876 -0.000 + 1.821 255.783 -0.000 + 0.000 -0.000 228.345 + +Paramagnetic contribution to the shielding tensor (ppm): + -178.448 39.994 -0.000 + 40.233 -192.581 -0.000 + 0.000 -0.000 -34.100 + +Total shielding tensor (ppm): + 90.782 41.870 -0.000 + 42.055 63.202 -0.000 + 0.000 -0.000 194.244 + + + Diagonalized sT*s matrix: + + sDSO 258.644 266.369 228.345 iso= 251.119 + sPSO -225.822 -145.207 -34.100 iso= -135.043 + --------------- --------------- --------------- + Total 32.822 121.162 194.244 iso= 116.076 + + -------------- + Nucleus 11C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.229 1.876 -0.000 + 1.821 255.783 0.000 + 0.000 0.000 228.345 + +Paramagnetic contribution to the shielding tensor (ppm): + -178.448 39.994 -0.000 + 40.233 -192.581 0.000 + -0.000 -0.000 -34.100 + +Total shielding tensor (ppm): + 90.782 41.870 -0.000 + 42.055 63.202 0.000 + -0.000 -0.000 194.244 + + + Diagonalized sT*s matrix: + + sDSO 258.644 266.369 228.345 iso= 251.119 + sPSO -225.822 -145.207 -34.100 iso= -135.043 + --------------- --------------- --------------- + Total 32.822 121.162 194.244 iso= 116.076 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.175 -4.495 0.000 + -4.209 40.292 -0.000 + 0.000 -0.000 19.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.183 6.940 0.000 + 4.840 -13.623 0.000 + -0.000 -0.000 3.083 + +Total shielding tensor (ppm): + 28.993 2.445 0.000 + 0.631 26.669 0.000 + -0.000 -0.000 22.572 + + + Diagonalized sT*s matrix: + + sDSO 19.488 41.918 29.550 iso= 30.319 + sPSO 3.083 -16.013 0.207 iso= -4.241 + --------------- --------------- --------------- + Total 22.572 25.905 29.757 iso= 26.078 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.175 -4.495 -0.000 + -4.209 40.292 0.000 + 0.000 -0.000 19.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.183 6.940 -0.000 + 4.840 -13.623 0.000 + 0.000 0.000 3.083 + +Total shielding tensor (ppm): + 28.993 2.445 -0.000 + 0.631 26.669 0.000 + 0.000 -0.000 22.572 + + + Diagonalized sT*s matrix: + + sDSO 19.488 41.918 29.550 iso= 30.319 + sPSO 3.083 -16.013 0.207 iso= -4.241 + --------------- --------------- --------------- + Total 22.572 25.905 29.757 iso= 26.078 + + -------------- + Nucleus 14C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.505 4.614 0.000 + 4.620 258.374 -0.000 + 0.000 -0.000 230.001 + +Paramagnetic contribution to the shielding tensor (ppm): + -175.417 39.894 -0.000 + 35.899 -174.566 -0.000 + -0.000 -0.000 -17.475 + +Total shielding tensor (ppm): + 89.087 44.508 -0.000 + 40.519 83.808 -0.000 + -0.000 -0.000 212.526 + + + Diagonalized sT*s matrix: + + sDSO 256.706 266.172 230.001 iso= 250.960 + sPSO -212.843 -137.141 -17.475 iso= -122.486 + --------------- --------------- --------------- + Total 43.864 129.032 212.526 iso= 128.474 + + -------------- + Nucleus 15C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.505 4.614 0.000 + 4.620 258.374 -0.000 + 0.000 -0.000 230.001 + +Paramagnetic contribution to the shielding tensor (ppm): + -175.417 39.894 0.000 + 35.899 -174.566 -0.000 + -0.000 -0.000 -17.475 + +Total shielding tensor (ppm): + 89.087 44.508 0.000 + 40.519 83.808 -0.000 + -0.000 -0.000 212.526 + + + Diagonalized sT*s matrix: + + sDSO 256.706 266.172 230.001 iso= 250.960 + sPSO -212.843 -137.141 -17.475 iso= -122.486 + --------------- --------------- --------------- + Total 43.864 129.032 212.526 iso= 128.474 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.356 0.144 0.000 + 0.568 39.961 0.000 + -0.000 -0.000 25.646 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.275 3.891 -0.000 + 0.996 -12.595 0.000 + 0.000 -0.000 -1.724 + +Total shielding tensor (ppm): + 29.081 4.035 -0.000 + 1.565 27.366 0.000 + 0.000 -0.000 23.923 + + + Diagonalized sT*s matrix: + + sDSO 25.646 36.018 34.299 iso= 31.988 + sPSO -1.724 -10.720 -3.150 iso= -5.198 + --------------- --------------- --------------- + Total 23.923 25.298 31.149 iso= 26.790 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.356 0.144 -0.000 + 0.568 39.961 0.000 + 0.000 -0.000 25.646 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.275 3.891 -0.000 + 0.996 -12.595 0.000 + 0.000 -0.000 -1.724 + +Total shielding tensor (ppm): + 29.081 4.035 -0.000 + 1.565 27.366 0.000 + 0.000 -0.000 23.923 + + + Diagonalized sT*s matrix: + + sDSO 25.646 36.018 34.299 iso= 31.988 + sPSO -1.724 -10.720 -3.150 iso= -5.198 + --------------- --------------- --------------- + Total 23.923 25.298 31.149 iso= 26.790 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.540 -2.338 -0.000 + -2.793 26.339 0.000 + 0.000 0.000 13.137 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.185 3.611 0.000 + 5.946 0.267 0.000 + -0.000 -0.000 12.274 + +Total shielding tensor (ppm): + 29.355 1.273 0.000 + 3.153 26.606 0.000 + -0.000 -0.000 25.411 + + + Diagonalized sT*s matrix: + + sDSO 32.069 13.137 36.810 iso= 27.339 + sPSO -6.692 12.274 -6.226 iso= -0.215 + --------------- --------------- --------------- + Total 25.377 25.411 30.584 iso= 27.124 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.540 -2.338 -0.000 + -2.793 26.339 0.000 + 0.000 0.000 13.137 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.185 3.611 0.000 + 5.946 0.267 0.000 + -0.000 0.000 12.274 + +Total shielding tensor (ppm): + 29.355 1.273 0.000 + 3.153 26.606 0.000 + -0.000 0.000 25.411 + + + Diagonalized sT*s matrix: + + sDSO 32.069 13.137 36.810 iso= 27.339 + sPSO -6.692 12.274 -6.226 iso= -0.215 + --------------- --------------- --------------- + Total 25.377 25.411 30.584 iso= 27.124 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 114.054 147.521 + 1 C 114.054 147.521 + 2 C 117.720 132.276 + 3 C 117.720 132.276 + 4 C 121.195 142.258 + 5 C 121.195 142.258 + 6 H 25.568 4.987 + 7 H 25.568 4.987 + 8 H 25.143 5.790 + 9 H 25.143 5.790 + 10 C 116.076 117.252 + 11 C 116.076 117.252 + 12 H 26.078 5.519 + 13 H 26.078 5.519 + 14 C 128.474 126.078 + 15 C 128.474 126.078 + 16 H 26.790 6.539 + 17 H 26.790 6.539 + 18 H 27.124 5.190 + 19 H 27.124 5.190 + + + +Timings for individual modules: + +Sum of individual times ... 10.630 sec (= 0.177 min) +GTO integral calculation ... 0.253 sec (= 0.004 min) 2.4 % +SCF iterations ... 6.281 sec (= 0.105 min) 59.1 % +EPR/NMR calculation ... 4.096 sec (= 0.068 min) 38.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 902 msec diff --git a/ORCA/ORCA4.1/dvb_raman.inp b/ORCA/ORCA4.1/dvb_raman.inp new file mode 100644 index 0000000..2c310a3 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_raman.inp @@ -0,0 +1,31 @@ +! rks b3lyp sto-3g usesym numfreq + +%elprop + polar 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_raman.out b/ORCA/ORCA4.1/dvb_raman.out new file mode 100644 index 0000000..3948e1f --- /dev/null +++ b/ORCA/ORCA4.1/dvb_raman.out @@ -0,0 +1,2203 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian calculation + will be started on localhost + +WARNING: Symmetry is not implemented for Numerical Hessian or Gradient calculations + ===> : Turning off Symmetry + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_raman.inp +| 1> ! rks b3lyp sto-3g usesym numfreq +| 2> +| 3> %elprop +| 4> polar 1 +| 5> end +| 6> +| 7> * xyz 0 1 +| 8> C -1.4152533224 0.2302217854 0.0000000000 +| 9> C 1.4152533224 -0.2302217854 0.0000000000 +| 10> C -0.4951331558 1.3144608674 0.0000000000 +| 11> C 0.4951331558 -1.3144608674 0.0000000000 +| 12> C 0.8894090436 1.0909493743 0.0000000000 +| 13> C -0.8894090436 -1.0909493743 0.0000000000 +| 14> H -0.8795511985 2.3437343748 0.0000000000 +| 15> H 0.8795511985 -2.3437343748 0.0000000000 +| 16> H 1.5779041557 1.9450061275 0.0000000000 +| 17> H -1.5779041557 -1.9450061275 0.0000000000 +| 18> C 2.8845844962 -0.5210893778 0.0000000000 +| 19> C -2.8845844962 0.5210893778 0.0000000000 +| 20> H 3.1403356810 -1.5919605685 0.0000000000 +| 21> H -3.1403356810 1.5919605685 0.0000000000 +| 22> C 3.8800428103 0.3822535424 0.0000000000 +| 23> C -3.8800428103 -0.3822535424 0.0000000000 +| 24> H 3.6946765858 1.4624389570 0.0000000000 +| 25> H -3.6946765858 -1.4624389570 0.0000000000 +| 26> H 4.9316453546 0.0711049543 0.0000000000 +| 27> H -4.9316453546 -0.0711049543 0.0000000000 +| 28> * +| 29> %pal +| 30> nprocs 4 +| 31> end +| 32> +| 33> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.415253 0.230222 0.000000 + C 1.415253 -0.230222 0.000000 + C -0.495133 1.314461 0.000000 + C 0.495133 -1.314461 0.000000 + C 0.889409 1.090949 0.000000 + C -0.889409 -1.090949 0.000000 + H -0.879551 2.343734 0.000000 + H 0.879551 -2.343734 0.000000 + H 1.577904 1.945006 0.000000 + H -1.577904 -1.945006 0.000000 + C 2.884584 -0.521089 0.000000 + C -2.884584 0.521089 0.000000 + H 3.140336 -1.591961 0.000000 + H -3.140336 1.591961 0.000000 + C 3.880043 0.382254 0.000000 + C -3.880043 -0.382254 0.000000 + H 3.694677 1.462439 0.000000 + H -3.694677 -1.462439 0.000000 + H 4.931645 0.071105 0.000000 + H -4.931645 -0.071105 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.674441 0.435056 0.000000 + 1 C 6.0000 0 12.011 2.674441 -0.435056 0.000000 + 2 C 6.0000 0 12.011 -0.935666 2.483971 0.000000 + 3 C 6.0000 0 12.011 0.935666 -2.483971 0.000000 + 4 C 6.0000 0 12.011 1.680740 2.061596 0.000000 + 5 C 6.0000 0 12.011 -1.680740 -2.061596 0.000000 + 6 H 1.0000 0 1.008 -1.662111 4.429016 0.000000 + 7 H 1.0000 0 1.008 1.662111 -4.429016 0.000000 + 8 H 1.0000 0 1.008 2.981807 3.675529 0.000000 + 9 H 1.0000 0 1.008 -2.981807 -3.675529 0.000000 + 10 C 6.0000 0 12.011 5.451075 -0.984716 0.000000 + 11 C 6.0000 0 12.011 -5.451075 0.984716 0.000000 + 12 H 1.0000 0 1.008 5.934374 -3.008369 0.000000 + 13 H 1.0000 0 1.008 -5.934374 3.008369 0.000000 + 14 C 6.0000 0 12.011 7.332218 0.722355 0.000000 + 15 C 6.0000 0 12.011 -7.332218 -0.722355 0.000000 + 16 H 1.0000 0 1.008 6.981927 2.763609 0.000000 + 17 H 1.0000 0 1.008 -6.981927 -2.763609 0.000000 + 18 H 1.0000 0 1.008 9.319459 0.134369 0.000000 + 19 H 1.0000 0 1.008 -9.319459 -0.134369 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_raman + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 32.40 (80.99%) +Average number of basis functions per batch ... 52.18 (86.96%) +Average number of large shells per batch ... 27.32 (84.33%) +Average number of large basis fcns per batch ... 45.32 (86.86%) +Maximum spatial batch extension ... 3.90, 4.05, 22.17 au +Average spatial batch extension ... 0.49, 0.49, 1.03 au + +Time for grid setup = 0.124 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 70.005506048 + EX = -54.264798587 + EC = -2.295147275 + EX+EC = -56.559945863 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9972474032 0.000000000000 0.04234247 0.00317912 0.0762853 0.7000 + 1 -382.0178339613 -0.020586558063 0.03328342 0.00251114 0.0477194 0.7000 + ***Turning on DIIS*** + 2 -382.0291574460 -0.011323484776 0.06525574 0.00497687 0.0256262 0.0000 + 3 -382.0467146084 -0.017557162337 0.02207792 0.00161645 0.0169676 0.0000 + 4 -382.0491693720 -0.002454763598 0.00554053 0.00038939 0.0040373 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04928845 -0.0001190829 0.000381 0.000381 0.000969 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04929522 -0.0000067677 0.000225 0.000902 0.000890 0.000048 + 7 -382.04929535 -0.0000001269 0.000169 0.000356 0.000640 0.000028 + 8 -382.04929582 -0.0000004699 0.000055 0.000119 0.000205 0.000014 + 9 -382.04929584 -0.0000000206 0.000037 0.000038 0.000099 0.000007 + 10 -382.04929587 -0.0000000299 0.000008 0.000023 0.000030 0.000002 + 11 -382.04929587 -0.0000000002 0.000006 0.000011 0.000014 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87244 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.4 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 87244 +Total number of batches ... 1372 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4362 +Average number of shells per batch ... 31.23 (78.08%) +Average number of basis functions per batch ... 50.63 (84.39%) +Average number of large shells per batch ... 25.47 (81.53%) +Average number of large basis fcns per batch ... 42.56 (84.05%) +Maximum spatial batch extension ... 3.79, 3.90, 22.01 au +Average spatial batch extension ... 0.34, 0.35, 0.50 au + +Final grid set up in 0.8 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001441408 +Integrated number of electrons ... 69.999765755 +Previous integrated no of electrons ... 69.996766267 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05073728 Eh -10396.12909 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98771515 Eh -22530.69117 eV +One Electron Energy: -1400.63659064 Eh -38113.25927 eV +Two Electron Energy: 572.64887549 Eh 15582.56810 eV + +Virial components: +Potential Energy : -757.89280268 Eh -20623.31163 eV +Kinetic Energy : 375.84206540 Eh 10227.18254 eV +Virial Ratio : 2.01651936 + + +DFT components: +N(Alpha) : 34.999882877625 electrons +N(Beta) : 34.999882877625 electrons +N(Total) : 69.999765755250 electrons +E(X) : -43.808382786353 Eh +E(C) : -2.717831082208 Eh +E(XC) : -46.526213868561 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6575e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9132e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9342e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 6.0105e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7444e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_raman.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_raman.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_raman.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.016169 -272.5538 + 1 2.0000 -10.016120 -272.5525 + 2 2.0000 -10.004054 -272.2242 + 3 2.0000 -10.004053 -272.2241 + 4 2.0000 -10.002984 -272.1950 + 5 2.0000 -10.002982 -272.1950 + 6 2.0000 -10.002341 -272.1775 + 7 2.0000 -10.002198 -272.1736 + 8 2.0000 -9.988397 -271.7981 + 9 2.0000 -9.988397 -271.7981 + 10 2.0000 -0.805807 -21.9271 + 11 2.0000 -0.750299 -20.4167 + 12 2.0000 -0.714199 -19.4343 + 13 2.0000 -0.696254 -18.9460 + 14 2.0000 -0.663619 -18.0580 + 15 2.0000 -0.584890 -15.9157 + 16 2.0000 -0.555451 -15.1146 + 17 2.0000 -0.527883 -14.3644 + 18 2.0000 -0.506296 -13.7770 + 19 2.0000 -0.453994 -12.3538 + 20 2.0000 -0.435549 -11.8519 + 21 2.0000 -0.407443 -11.0871 + 22 2.0000 -0.394064 -10.7230 + 23 2.0000 -0.392391 -10.6775 + 24 2.0000 -0.370794 -10.0898 + 25 2.0000 -0.347359 -9.4521 + 26 2.0000 -0.343428 -9.3452 + 27 2.0000 -0.320824 -8.7301 + 28 2.0000 -0.307466 -8.3666 + 29 2.0000 -0.289363 -7.8740 + 30 2.0000 -0.283878 -7.7247 + 31 2.0000 -0.259758 -7.0684 + 32 2.0000 -0.208560 -5.6752 + 33 2.0000 -0.191489 -5.2107 + 34 2.0000 -0.149226 -4.0606 + 35 0.0000 0.041211 1.1214 + 36 0.0000 0.093880 2.5546 + 37 0.0000 0.114467 3.1148 + 38 0.0000 0.185923 5.0592 + 39 0.0000 0.276045 7.5116 + 40 0.0000 0.336079 9.1452 + 41 0.0000 0.344208 9.3664 + 42 0.0000 0.383208 10.4276 + 43 0.0000 0.384854 10.4724 + 44 0.0000 0.413988 11.2652 + 45 0.0000 0.414846 11.2885 + 46 0.0000 0.429345 11.6831 + 47 0.0000 0.443030 12.0555 + 48 0.0000 0.457424 12.4471 + 49 0.0000 0.481990 13.1156 + 50 0.0000 0.529257 14.4018 + 51 0.0000 0.549986 14.9659 + 52 0.0000 0.580122 15.7859 + 53 0.0000 0.602151 16.3854 + 54 0.0000 0.628575 17.1044 + 55 0.0000 0.643480 17.5100 + 56 0.0000 0.686497 18.6805 + 57 0.0000 0.721012 19.6197 + 58 0.0000 0.782767 21.3002 + 59 0.0000 0.797990 21.7144 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004550 + 1 C : -0.004550 + 2 C : -0.076286 + 3 C : -0.076286 + 4 C : -0.076829 + 5 C : -0.076829 + 6 H : 0.077595 + 7 H : 0.077595 + 8 H : 0.079068 + 9 H : 0.079068 + 10 C : -0.076011 + 11 C : -0.076011 + 12 H : 0.076277 + 13 H : 0.076277 + 14 C : -0.154121 + 15 C : -0.154121 + 16 H : 0.075783 + 17 H : 0.075783 + 18 H : 0.079073 + 19 H : 0.079073 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136832 s : 3.136832 + pz : 0.993544 p : 2.867717 + px : 0.929516 + py : 0.944657 + 1 C s : 3.136832 s : 3.136832 + pz : 0.993544 p : 2.867717 + px : 0.929516 + py : 0.944657 + 2 C s : 3.150896 s : 3.150896 + pz : 1.001408 p : 2.925390 + px : 0.950749 + py : 0.973234 + 3 C s : 3.150896 s : 3.150896 + pz : 1.001408 p : 2.925390 + px : 0.950749 + py : 0.973234 + 4 C s : 3.148717 s : 3.148717 + pz : 1.000837 p : 2.928111 + px : 0.961787 + py : 0.965487 + 5 C s : 3.148717 s : 3.148717 + pz : 1.000837 p : 2.928111 + px : 0.961787 + py : 0.965487 + 6 H s : 0.922405 s : 0.922405 + 7 H s : 0.922405 s : 0.922405 + 8 H s : 0.920932 s : 0.920932 + 9 H s : 0.920932 s : 0.920932 + 10 C s : 3.153779 s : 3.153779 + pz : 0.998136 p : 2.922232 + px : 0.935517 + py : 0.988580 + 11 C s : 3.153779 s : 3.153779 + pz : 0.998136 p : 2.922232 + px : 0.935517 + py : 0.988580 + 12 H s : 0.923723 s : 0.923723 + 13 H s : 0.923723 s : 0.923723 + 14 C s : 3.168726 s : 3.168726 + pz : 1.006075 p : 2.985395 + px : 0.988125 + py : 0.991196 + 15 C s : 3.168726 s : 3.168726 + pz : 1.006075 p : 2.985395 + px : 0.988125 + py : 0.991196 + 16 H s : 0.924217 s : 0.924217 + 17 H s : 0.924217 s : 0.924217 + 18 H s : 0.920927 s : 0.920927 + 19 H s : 0.920927 s : 0.920927 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003593 + 1 C : 0.003593 + 2 C : -0.043613 + 3 C : -0.043613 + 4 C : -0.043976 + 5 C : -0.043976 + 6 H : 0.041921 + 7 H : 0.041921 + 8 H : 0.043568 + 9 H : 0.043568 + 10 C : -0.038768 + 11 C : -0.038768 + 12 H : 0.040731 + 13 H : 0.040731 + 14 C : -0.091137 + 15 C : -0.091137 + 16 H : 0.042797 + 17 H : 0.042797 + 18 H : 0.044883 + 19 H : 0.044883 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032313 s : 3.032313 + pz : 0.992628 p : 2.964095 + px : 0.975481 + py : 0.995986 + 1 C s : 3.032313 s : 3.032313 + pz : 0.992628 p : 2.964095 + px : 0.975481 + py : 0.995986 + 2 C s : 3.031757 s : 3.031757 + pz : 1.001720 p : 3.011856 + px : 1.003418 + py : 1.006717 + 3 C s : 3.031757 s : 3.031757 + pz : 1.001720 p : 3.011856 + px : 1.003418 + py : 1.006717 + 4 C s : 3.029446 s : 3.029446 + pz : 1.001249 p : 3.014530 + px : 1.007507 + py : 1.005774 + 5 C s : 3.029446 s : 3.029446 + pz : 1.001249 p : 3.014530 + px : 1.007507 + py : 1.005774 + 6 H s : 0.958079 s : 0.958079 + 7 H s : 0.958079 s : 0.958079 + 8 H s : 0.956432 s : 0.956432 + 9 H s : 0.956432 s : 0.956432 + 10 C s : 3.033482 s : 3.033482 + pz : 0.997510 p : 3.005287 + px : 0.986292 + py : 1.021485 + 11 C s : 3.033482 s : 3.033482 + pz : 0.997510 p : 3.005287 + px : 0.986292 + py : 1.021485 + 12 H s : 0.959269 s : 0.959269 + 13 H s : 0.959269 s : 0.959269 + 14 C s : 3.033003 s : 3.033003 + pz : 1.006893 p : 3.058134 + px : 1.025497 + py : 1.025745 + 15 C s : 3.033003 s : 3.033003 + pz : 1.006893 p : 3.058134 + px : 1.025497 + py : 1.025745 + 16 H s : 0.957203 s : 0.957203 + 17 H s : 0.957203 s : 0.957203 + 18 H s : 0.955117 s : 0.955117 + 19 H s : 0.955117 s : 0.955117 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0045 6.0000 -0.0045 3.9731 3.9731 0.0000 + 1 C 6.0045 6.0000 -0.0045 3.9731 3.9731 0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0768 6.0000 -0.0768 3.9701 3.9701 0.0000 + 5 C 6.0768 6.0000 -0.0768 3.9701 3.9701 0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 8 H 0.9209 1.0000 0.0791 0.9937 0.9937 -0.0000 + 9 H 0.9209 1.0000 0.0791 0.9937 0.9937 0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9943 0.9943 -0.0000 + 17 H 0.9242 1.0000 0.0758 0.9943 0.9943 0.0000 + 18 H 0.9209 1.0000 0.0791 0.9937 0.9937 -0.0000 + 19 H 0.9209 1.0000 0.0791 0.9937 0.9937 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3630 B( 0-C , 5-C ) : 1.3651 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3630 B( 1-C , 4-C ) : 1.3651 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9012 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9012 B( 14-C , 16-H ) : 0.9665 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9665 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 8 sec + +Total time .... 8.038 sec +Sum of individual times .... 7.728 sec ( 96.2%) + +Fock matrix formation .... 6.608 sec ( 82.2%) + XC integration .... 0.842 sec ( 12.7% of F) + Basis function eval. .... 0.454 sec ( 53.9% of XC) + Density eval. .... 0.109 sec ( 12.9% of XC) + XC-Functional eval. .... 0.101 sec ( 12.0% of XC) + XC-Potential eval. .... 0.090 sec ( 10.7% of XC) +Diagonalization .... 0.004 sec ( 0.0%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.003 sec ( 0.0%) +Initial guess .... 0.210 sec ( 2.6%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.003 sec ( 0.0%) +SOSCF solution .... 0.003 sec ( 0.0%) +Grid generation .... 0.896 sec ( 11.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050737278922 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000783540 0.000162838 0.000000000 + 2 C : -0.000783541 -0.000162839 0.000000000 + 3 C : -0.001181972 0.000197112 -0.000000000 + 4 C : 0.001181972 -0.000197114 -0.000000000 + 5 C : -0.000204407 0.001292970 0.000000000 + 6 C : 0.000204403 -0.001292970 0.000000000 + 7 H : 0.000158180 0.000059323 0.000000000 + 8 H : -0.000158179 -0.000059322 0.000000000 + 9 H : 0.000208269 -0.000956762 -0.000000000 + 10 H : -0.000208270 0.000956761 0.000000000 + 11 C : -0.000587752 0.000487854 0.000000000 + 12 C : 0.000587752 -0.000487854 -0.000000000 + 13 H : 0.000459532 -0.000186032 0.000000000 + 14 H : -0.000459532 0.000186033 -0.000000000 + 15 C : -0.000052711 -0.000102523 -0.000000000 + 16 C : 0.000052712 0.000102524 -0.000000000 + 17 H : -0.000304932 -0.000294322 -0.000000000 + 18 H : 0.000304935 0.000294324 -0.000000000 + 19 H : 0.000288044 -0.000056626 0.000000000 + 20 H : -0.000288044 0.000056626 0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0034308989 +RMS gradient ... 0.0004429271 +MAX gradient ... 0.0012929703 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.688 sec + +One electron gradient .... 0.033 sec ( 1.2%) +Prescreening matrices .... 0.006 sec ( 0.2%) +Two electron gradient .... 1.011 sec ( 37.6%) +XC gradient .... 1.460 sec ( 54.3%) + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Polarizability + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... Analytic (CP-SCF) +GBWName ... dvb_raman.gbw +Electron density file ... dvb_raman.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 0.000000 +x,y,z [Debye]: -0.000000 -0.000000 0.000000 + + +Transforming and storing MO dipole integrals ... done + + ... starting polarizability calculation + +Opening the Dipole integral file ... (dvb_raman.dmo.tmp) done +Reading Dipole-MO integrals ... done +Solving CP-SCF equations ... + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_raman.gbw +Input Perturbation ... dvb_raman.cpv.tmp +Wavefunction output ... dvb_raman.cpu.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 34 to 35... 59 +DFT calculation ... on +Exchange functional (SCF) ... B88 +Exchange functional (CP-SCF) ... B88 + X-Alpha parameter XAlpha (SCF) ... 0.666667 + X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 + Becke's b parameter XBeta (SCF) ... 0.004200 + Becke's b parameter XBeta (CP-SCF) ... 0.004200 +Correlation functional (SCF) ... LYP +Correlation functional (CP-SCF) ... LYP + LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 + LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 +Hybrid DFT ... on + Exchange mixing (SCF) ... 0.200 + Exchange mixing (CP-SCF) ... 0.200 + GGA exch. scaling(SCF) ... 0.720 + GGA exch. scaling (CP-SCF) ... 0.720 + GGA corr. scaling (SCF) ... 0.810 + GGA corr. scaling (CP-SCF) ... 0.810 +Variables per vector in CP-SCF ... 875 +Number of vectors sought ... 3 +Recalculating density on grid ... done +Calculating the xc-kernel ... done + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.610187463751 + CP-SCF ITERATION 2: 0.073872569476 + CP-SCF ITERATION 3: 0.011630987507 + CP-SCF ITERATION 4: 0.000634656420 + CP-SCF ITERATION 5: 0.000074120899 + CP-SCF ITERATION 6: 0.000000947169 +done +Reading CP-SCF coefficients ... done +Doing the polarizability tensor ... done +Cleaning up ... done + +------------------------- +THE POLARIZABILITY TENSOR +------------------------- + +The raw cartesian tensor (atomic units): + 142.45162 8.84542 -0.00000 + 8.84542 68.69025 -0.00000 + -0.00000 -0.00000 11.34348 +diagonalized tensor: + 11.34348 67.64435 143.49753 + + 0.00000 -0.11742 -0.99308 + 0.00000 0.99308 -0.11742 + 1.00000 -0.00000 0.00000 + +Isotropic polarizability : 74.16178 + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES + (4-process run) +---------------------------------------------------------------------------- + +Number of atoms ... 20 +Central differences ... used +Number of displacements ... 120 +Numerical increment ... 0.005 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... on +Polarizability calculation ... 1 +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >dvb_raman.lastscf +Integral program output ... >dvb_raman.lastint +Gradient program output ... >dvb_raman.lastgrad +Dipole moment program output ... >dvb_raman.lastmom +AutoCI program output ... >dvb_raman.lastautoci + + + <<< Energy and Gradient at the input geometry >>> + + <<< Energy and Gradient at displaced geometries >>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 76.62 cm**-1 + 7: 120.35 cm**-1 + 8: 177.24 cm**-1 + 9: 185.78 cm**-1 + 10: 261.46 cm**-1 + 11: 316.61 cm**-1 + 12: 408.38 cm**-1 + 13: 433.81 cm**-1 + 14: 478.15 cm**-1 + 15: 483.85 cm**-1 + 16: 576.19 cm**-1 + 17: 666.20 cm**-1 + 18: 673.09 cm**-1 + 19: 717.76 cm**-1 + 20: 734.21 cm**-1 + 21: 813.39 cm**-1 + 22: 861.30 cm**-1 + 23: 899.22 cm**-1 + 24: 900.64 cm**-1 + 25: 983.89 cm**-1 + 26: 983.97 cm**-1 + 27: 1020.66 cm**-1 + 28: 1038.99 cm**-1 + 29: 1072.41 cm**-1 + 30: 1101.58 cm**-1 + 31: 1108.73 cm**-1 + 32: 1110.17 cm**-1 + 33: 1110.33 cm**-1 + 34: 1202.87 cm**-1 + 35: 1260.65 cm**-1 + 36: 1284.97 cm**-1 + 37: 1295.69 cm**-1 + 38: 1350.84 cm**-1 + 39: 1397.10 cm**-1 + 40: 1421.49 cm**-1 + 41: 1427.86 cm**-1 + 42: 1513.54 cm**-1 + 43: 1563.46 cm**-1 + 44: 1573.11 cm**-1 + 45: 1639.43 cm**-1 + 46: 1690.06 cm**-1 + 47: 1738.18 cm**-1 + 48: 1812.64 cm**-1 + 49: 1813.46 cm**-1 + 50: 3392.75 cm**-1 + 51: 3393.57 cm**-1 + 52: 3430.06 cm**-1 + 53: 3430.18 cm**-1 + 54: 3447.21 cm**-1 + 55: 3450.03 cm**-1 + 56: 3470.02 cm**-1 + 57: 3472.49 cm**-1 + 58: 3544.79 cm**-1 + 59: 3544.80 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 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-0.046941 + 43 -0.000666 -0.000219 0.000167 0.000390 -0.052971 0.052783 + 44 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 45 -0.001016 0.000748 -0.001141 0.001066 0.046952 0.047108 + 46 -0.000666 0.000219 0.000167 -0.000390 -0.052784 -0.052970 + 47 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 48 -0.002117 -0.000733 -0.000541 0.000026 -0.084540 0.084246 + 49 0.011008 0.004925 0.004625 0.001406 0.492585 -0.490907 + 50 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 51 -0.002117 0.000733 -0.000541 -0.000026 -0.084241 -0.084545 + 52 0.011008 -0.004930 0.004625 -0.001406 0.490843 0.492648 + 53 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 54 0.012297 0.006465 0.011880 0.011762 -0.475194 0.473417 + 55 -0.003574 -0.002048 -0.003527 -0.003239 0.139911 -0.139379 + 56 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 + 57 0.012297 -0.006471 0.011881 -0.011761 -0.473514 -0.475097 + 58 -0.003574 0.002049 -0.003528 0.003238 0.139416 0.139874 + 59 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 6: 76.62 0.077434 ( -0.000002 -0.000002 0.278270) + 7: 120.35 0.000000 ( 0.000002 0.000002 -0.000004) + 8: 177.24 0.438727 ( 0.635076 0.188165 0.000003) + 9: 185.78 0.243543 ( -0.000002 0.000000 0.493501) + 10: 261.46 0.000000 ( -0.000000 -0.000003 -0.000003) + 11: 316.61 0.000000 ( 0.000001 -0.000001 -0.000002) + 12: 408.38 0.000000 ( 0.000002 -0.000003 -0.000013) + 13: 433.81 0.116046 ( 0.000001 -0.000001 -0.340655) + 14: 478.15 5.831314 ( 0.000031 0.000011 2.414811) + 15: 483.85 1.950917 ( -1.315478 -0.469503 0.000059) + 16: 576.19 0.000000 ( -0.000001 -0.000003 0.000001) + 17: 666.20 0.000000 ( 0.000004 0.000002 0.000001) + 18: 673.09 0.000000 ( 0.000003 0.000000 -0.000001) + 19: 717.76 0.390619 ( 0.000014 0.000001 0.624996) + 20: 734.21 3.615422 ( 1.896851 0.131820 -0.000000) + 21: 813.39 0.000000 ( 0.000003 0.000002 0.000000) + 22: 861.30 0.000000 ( 0.000000 0.000002 -0.000017) + 23: 899.22 0.000000 ( 0.000001 -0.000000 -0.000206) + 24: 900.64 26.794117 ( 0.000005 0.000002 -5.176303) + 25: 983.89 0.000000 ( 0.000007 0.000001 -0.000248) + 26: 983.97 37.297153 ( -0.000000 0.000003 -6.107140) + 27: 1020.66 0.000000 ( 0.000002 0.000004 0.000003) + 28: 1038.99 0.008622 ( -0.000000 -0.000001 -0.092857) + 29: 1072.41 0.868284 ( -0.887641 -0.283507 0.000000) + 30: 1101.58 8.526301 ( -2.858769 0.594761 0.000006) + 31: 1108.73 0.000000 ( 0.000003 -0.000001 -0.000181) + 32: 1110.17 13.341966 ( 0.000000 0.000003 -3.652666) + 33: 1110.33 0.000024 ( -0.000047 0.000005 -0.004851) + 34: 1202.87 2.332548 ( -1.080753 -1.079129 -0.000006) + 35: 1260.65 0.000000 ( -0.000005 -0.000003 -0.000005) + 36: 1284.97 0.225810 ( -0.123550 -0.458852 -0.000002) + 37: 1295.69 0.000000 ( -0.000001 -0.000002 -0.000000) + 38: 1350.84 9.325779 ( 3.049897 -0.154626 0.000001) + 39: 1397.10 0.000000 ( 0.000026 0.000004 0.000002) + 40: 1421.49 8.199281 ( -2.742549 -0.823228 -0.000000) + 41: 1427.86 0.000000 ( 0.000194 0.000082 -0.000003) + 42: 1513.54 19.023172 ( -0.890501 4.269681 0.000000) + 43: 1563.46 0.000000 ( -0.000010 -0.000002 -0.000001) + 44: 1573.11 0.032403 ( 0.142139 -0.110450 -0.000001) + 45: 1639.43 15.799763 ( -3.945406 -0.483256 0.000001) + 46: 1690.06 0.000000 ( -0.000000 -0.000002 0.000000) + 47: 1738.18 0.000000 ( 0.000002 0.000000 0.000001) + 48: 1812.64 0.000000 ( -0.000000 -0.000093 0.000001) + 49: 1813.46 1.106936 ( -0.017266 -1.051968 -0.000001) + 50: 3392.75 92.028013 ( 9.343641 2.173567 -0.000000) + 51: 3393.57 0.000000 ( 0.000420 0.000106 0.000000) + 52: 3430.06 0.000009 ( -0.002881 0.000799 0.000000) + 53: 3430.18 6.128938 ( -2.387647 0.654278 -0.000000) + 54: 3447.21 0.601808 ( 0.092515 -0.770227 0.000000) + 55: 3450.03 0.000000 ( -0.000012 0.000085 0.000000) + 56: 3470.02 4.336118 ( 0.745746 1.944217 -0.000000) + 57: 3472.49 0.000000 ( -0.000005 -0.000035 -0.000001) + 58: 3544.79 0.028560 ( 0.168760 -0.008958 -0.000000) + 59: 3544.80 0.000000 ( 0.000298 -0.000015 0.000000) + +-------------- +RAMAN SPECTRUM +----------- + + Mode freq (cm**-1) Activity Depolarization +------------------------------------------------------------------- + 6: 76.62 0.000000 0.465517 + 7: 120.35 0.000000 0.256243 + 8: 177.24 0.000000 0.452688 + 9: 185.78 0.000000 0.364135 + 10: 261.46 7.595136 0.384361 + 11: 316.61 0.000000 0.369232 + 12: 408.38 1.225842 0.155931 + 13: 433.81 0.000000 0.000000 + 14: 478.15 0.000000 0.000000 + 15: 483.85 0.000000 0.208799 + 16: 576.19 8.941322 0.304697 + 17: 666.20 0.000000 0.629871 + 18: 673.09 1.445087 0.544719 + 19: 717.76 0.000000 0.680620 + 20: 734.21 0.000000 0.233917 + 21: 813.39 0.000000 0.000000 + 22: 861.30 8.585778 0.166212 + 23: 899.22 0.000000 0.000000 + 24: 900.64 0.000000 0.116880 + 25: 983.89 0.000000 0.119375 + 26: 983.97 0.000000 0.215317 + 27: 1020.66 0.000000 0.348802 + 28: 1038.99 0.000000 0.352257 + 29: 1072.41 0.000000 0.161116 + 30: 1101.58 0.000000 0.515081 + 31: 1108.73 11.519678 0.103107 + 32: 1110.17 0.000000 0.106316 + 33: 1110.33 0.000000 0.118596 + 34: 1202.87 0.000000 0.626872 + 35: 1260.65 173.946642 0.222878 + 36: 1284.97 0.000000 0.370836 + 37: 1295.69 120.114075 0.334603 + 38: 1350.84 0.000000 0.739040 + 39: 1397.10 3.758637 0.614357 + 40: 1421.49 0.000000 0.205482 + 41: 1427.86 53.718301 0.211141 + 42: 1513.54 0.000000 0.441240 + 43: 1563.46 302.275355 0.309148 + 44: 1573.11 0.000000 0.446856 + 45: 1639.43 0.000000 0.406271 + 46: 1690.06 28.149992 0.415929 + 47: 1738.18 1047.379109 0.395309 + 48: 1812.64 506.403675 0.284072 + 49: 1813.46 0.000004 0.280556 + 50: 3392.75 0.000000 0.526320 + 51: 3393.57 66.258641 0.177296 + 52: 3430.06 86.317306 0.170107 + 53: 3430.18 0.000126 0.168331 + 54: 3447.21 0.000001 0.348045 + 55: 3450.03 32.870479 0.372614 + 56: 3470.02 0.000000 0.147226 + 57: 3472.49 87.759891 0.170343 + 58: 3544.79 0.000388 0.579661 + 59: 3544.80 123.375420 0.583803 + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 54 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 130.19 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 76.62 E(vib) ... 0.49 +freq. 120.35 E(vib) ... 0.44 +freq. 177.24 E(vib) ... 0.37 +freq. 185.78 E(vib) ... 0.37 +freq. 261.46 E(vib) ... 0.30 +freq. 316.61 E(vib) ... 0.25 +freq. 408.38 E(vib) ... 0.19 +freq. 433.81 E(vib) ... 0.17 +freq. 478.15 E(vib) ... 0.15 +freq. 483.85 E(vib) ... 0.15 +freq. 576.19 E(vib) ... 0.11 +freq. 666.20 E(vib) ... 0.08 +freq. 673.09 E(vib) ... 0.08 +freq. 717.76 E(vib) ... 0.07 +freq. 734.21 E(vib) ... 0.06 +freq. 813.39 E(vib) ... 0.05 +freq. 861.30 E(vib) ... 0.04 +freq. 899.22 E(vib) ... 0.03 +freq. 900.64 E(vib) ... 0.03 +freq. 983.89 E(vib) ... 0.02 +freq. 983.97 E(vib) ... 0.02 +freq. 1020.66 E(vib) ... 0.02 +freq. 1038.99 E(vib) ... 0.02 +freq. 1072.41 E(vib) ... 0.02 +freq. 1101.58 E(vib) ... 0.02 +freq. 1108.73 E(vib) ... 0.02 +freq. 1110.17 E(vib) ... 0.02 +freq. 1110.33 E(vib) ... 0.02 +freq. 1202.87 E(vib) ... 0.01 +freq. 1260.65 E(vib) ... 0.01 +freq. 1284.97 E(vib) ... 0.01 +freq. 1295.69 E(vib) ... 0.01 +freq. 1350.84 E(vib) ... 0.01 +freq. 1397.10 E(vib) ... 0.00 +freq. 1421.49 E(vib) ... 0.00 +freq. 1427.86 E(vib) ... 0.00 +freq. 1513.54 E(vib) ... 0.00 +freq. 1563.46 E(vib) ... 0.00 +freq. 1573.11 E(vib) ... 0.00 +freq. 1639.43 E(vib) ... 0.00 +freq. 1690.06 E(vib) ... 0.00 +freq. 1738.18 E(vib) ... 0.00 +freq. 1812.64 E(vib) ... 0.00 +freq. 1813.46 E(vib) ... 0.00 +freq. 3392.75 E(vib) ... 0.00 +freq. 3393.57 E(vib) ... 0.00 +freq. 3430.06 E(vib) ... 0.00 +freq. 3430.18 E(vib) ... 0.00 +freq. 3447.21 E(vib) ... 0.00 +freq. 3450.03 E(vib) ... 0.00 +freq. 3470.02 E(vib) ... 0.00 +freq. 3472.49 E(vib) ... 0.00 +freq. 3544.79 E(vib) ... 0.00 +freq. 3544.80 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -382.05073728 Eh +Zero point energy ... 0.17741503 Eh 111.33 kcal/mol +Thermal vibrational correction ... 0.00583245 Eh 3.66 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -381.86465726 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00866499 Eh 5.44 kcal/mol +Non-thermal (ZPE) correction 0.17741503 Eh 111.33 kcal/mol +----------------------------------------------------------------------- +Total correction 0.18608002 Eh 116.77 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -381.86465726 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -381.86371305 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2h, Symmetry Number: 2 +Rotational constants in cm-1: 0.153923 0.022856 0.019901 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00969727 Eh 6.09 kcal/mol +Rotational entropy ... 0.01337276 Eh 8.39 kcal/mol +Translational entropy ... 0.01924489 Eh 12.08 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.04231492 Eh 26.55 kcal/mol + + +------------------- +GIBBS FREE ENTHALPY +------------------- + +The Gibbs free enthalpy is G = H - T*S + +Total enthalpy ... -381.86371305 Eh +Total entropy correction ... -0.04231492 Eh -26.55 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free enthalpy ... -381.90602797 Eh + +For completeness - the Gibbs free enthalpy minus the electronic energy +G-E(el) ... 0.14470931 Eh 90.81 kcal/mol + + +Total Time for Numerical Frequencies : 1293.336 sec +Time for Reference State(s) : 10.378 sec +Time for Displacements : 1281.386 sec + +Timings for individual modules: + +Sum of individual times ... 26.605 sec (= 0.443 min) +GTO integral calculation ... 1.319 sec (= 0.022 min) 5.0 % +SCF iterations ... 11.068 sec (= 0.184 min) 41.6 % +Solution of CP-SCF eqns. ... 8.306 sec (= 0.138 min) 31.2 % +SCF Gradient evaluation ... 5.912 sec (= 0.099 min) 22.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 21 minutes 50 seconds 48 msec diff --git a/ORCA/ORCA4.1/dvb_rocis.inp b/ORCA/ORCA4.1/dvb_rocis.inp new file mode 100644 index 0000000..29be206 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_rocis.inp @@ -0,0 +1,38 @@ +! TightSCF STO-3G RIJCOSX AutoAux + +% rocis + NRoots 5 + MaxCore 2500 + MaxDim 50 + DoRI true + SOC true + DoHigherMult true + DoQuad true + OrbWin = 0, 0, 0, 2000 +end + +* xyz 1 2 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_rocis.out b/ORCA/ORCA4.1/dvb_rocis.out new file mode 100644 index 0000000..34fd8d0 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_rocis.out @@ -0,0 +1,2343 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +WARNING: ROCIS module was invoked for a UHF/UKS reference function! + ===> : Will create qro's and use them for the (X)CIS step! + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_rocis.inp +| 1> ! TightSCF STO-3G RIJCOSX AutoAux +| 2> +| 3> % rocis +| 4> NRoots 5 +| 5> MaxCore 2500 +| 6> MaxDim 50 +| 7> DoRI true +| 8> SOC true +| 9> DoHigherMult true +| 10> DoQuad true +| 11> OrbWin = 0, 0, 0, 2000 +| 12> end +| 13> +| 14> * xyz 1 2 +| 15> C 0.27867948 -1.36683162 0.00000000 +| 16> C 1.32303041 -0.44173575 0.00000000 +| 17> C 1.04434506 0.92484978 0.00000000 +| 18> C -0.27867948 1.36683162 0.00000000 +| 19> C -1.32303041 0.44173575 0.00000000 +| 20> C -1.04434506 -0.92484978 0.00000000 +| 21> H 2.36595443 -0.79037726 0.00000000 +| 22> H 1.86746094 1.65407997 0.00000000 +| 23> H -2.36595443 0.79037726 0.00000000 +| 24> H -1.86746094 -1.65407997 0.00000000 +| 25> C -0.58659169 2.87589931 0.00000000 +| 26> C 0.36350188 3.80076420 0.00000000 +| 27> H -1.65647768 3.12394312 0.00000000 +| 28> H 0.14429560 4.87693235 0.00000000 +| 29> H 1.43338788 3.55272039 0.00000000 +| 30> C 0.58659169 -2.87589931 0.00000000 +| 31> C -0.36350188 -3.80076420 0.00000000 +| 32> H 1.65647768 -3.12394312 0.00000000 +| 33> H -0.14429560 -4.87693235 0.00000000 +| 34> H -1.43338788 -3.55272039 0.00000000 +| 35> * +| 36> %pal +| 37> nprocs 4 +| 38> end +| 39> +| 40> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.278679 -1.366832 0.000000 + C 1.323030 -0.441736 0.000000 + C 1.044345 0.924850 0.000000 + C -0.278679 1.366832 0.000000 + C -1.323030 0.441736 0.000000 + C -1.044345 -0.924850 0.000000 + H 2.365954 -0.790377 0.000000 + H 1.867461 1.654080 0.000000 + H -2.365954 0.790377 0.000000 + H -1.867461 -1.654080 0.000000 + C -0.586592 2.875899 0.000000 + C 0.363502 3.800764 0.000000 + H -1.656478 3.123943 0.000000 + H 0.144296 4.876932 0.000000 + H 1.433388 3.552720 0.000000 + C 0.586592 -2.875899 0.000000 + C -0.363502 -3.800764 0.000000 + H 1.656478 -3.123943 0.000000 + H -0.144296 -4.876932 0.000000 + H -1.433388 -3.552720 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.526628 -2.582937 0.000000 + 1 C 6.0000 0 12.011 2.500165 -0.834760 0.000000 + 2 C 6.0000 0 12.011 1.973526 1.747713 0.000000 + 3 C 6.0000 0 12.011 -0.526628 2.582937 0.000000 + 4 C 6.0000 0 12.011 -2.500165 0.834760 0.000000 + 5 C 6.0000 0 12.011 -1.973526 -1.747713 0.000000 + 6 H 1.0000 0 1.008 4.471006 -1.493597 0.000000 + 7 H 1.0000 0 1.008 3.528990 3.125758 0.000000 + 8 H 1.0000 0 1.008 -4.471006 1.493597 0.000000 + 9 H 1.0000 0 1.008 -3.528990 -3.125758 0.000000 + 10 C 6.0000 0 12.011 -1.108498 5.434662 0.000000 + 11 C 6.0000 0 12.011 0.686919 7.182403 0.000000 + 12 H 1.0000 0 1.008 -3.130289 5.903397 0.000000 + 13 H 1.0000 0 1.008 0.272679 9.216067 0.000000 + 14 H 1.0000 0 1.008 2.708711 6.713669 0.000000 + 15 C 6.0000 0 12.011 1.108498 -5.434662 0.000000 + 16 C 6.0000 0 12.011 -0.686919 -7.182403 0.000000 + 17 H 1.0000 0 1.008 3.130289 -5.903397 0.000000 + 18 H 1.0000 0 1.008 -0.272679 -9.216067 0.000000 + 19 H 1.0000 0 1.008 -2.708711 -6.713669 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395159931220 0.00000000 0.00000000 + C 2 1 0 1.394711990022 120.00864270 0.00000000 + C 3 2 1 1.394898519725 119.99907158 0.00000000 + C 4 3 2 1.395159931220 119.99228572 0.00000000 + C 5 4 3 1.394711990022 120.00864270 0.00000000 + H 2 1 3 1.099655134116 119.98078866 180.00000000 + H 3 2 1 1.099680145277 120.01279270 180.00000000 + H 5 4 3 1.099655134116 119.98078866 180.00000000 + H 6 5 4 1.099680145277 120.01279270 180.00000000 + C 4 3 2 1.540160777993 120.00529475 180.00000000 + C 11 4 3 1.325915855743 122.69669283 0.00000000 + H 11 4 3 1.098263066518 114.58532990 180.00000000 + H 12 11 4 1.098266488729 122.71593921 180.00000085 + H 12 11 4 1.098263076260 122.71797739 0.00000000 + C 1 2 3 1.540160777993 120.00241953 180.00000000 + C 16 1 2 1.325915855743 122.69669283 180.00000000 + H 16 1 2 1.098263066518 114.58532990 0.00000000 + H 17 16 1 1.098266488729 122.71593921 180.00000085 + H 17 16 1 1.098263076260 122.71797739 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636470183027 0.00000000 0.00000000 + C 2 1 0 2.635623696837 120.00864270 0.00000000 + C 3 2 1 2.635976186893 119.99907158 0.00000000 + C 4 3 2 2.636470183027 119.99228572 0.00000000 + C 5 4 3 2.635623696837 120.00864270 0.00000000 + H 2 1 3 2.078047045240 119.98078866 180.00000000 + H 3 2 1 2.078094309484 120.01279270 180.00000000 + H 5 4 3 2.078047045240 119.98078866 180.00000000 + H 6 5 4 2.078094309484 120.01279270 180.00000000 + C 4 3 2 2.910482072614 120.00529475 180.00000000 + C 11 4 3 2.505617843978 122.69669283 0.00000000 + H 11 4 3 2.075416418720 114.58532990 180.00000000 + H 12 11 4 2.075422885762 122.71593921 180.00000085 + H 12 11 4 2.075416437129 122.71797739 0.00000000 + C 1 2 3 2.910482072614 120.00241953 180.00000000 + C 16 1 2 2.505617843978 122.69669283 180.00000000 + H 16 1 2 2.075416418720 114.58532990 0.00000000 + H 17 16 1 2.075422885762 122.71593921 180.00000085 + H 17 16 1 2.075416437129 122.71797739 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------- +AUXILIARY BASIS SET INFORMATION +------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + +Gaussian basis set: + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 +Auxiliary gaussian basis set: + # of primitive gaussian shells ... 350 + # of primitive gaussian functions ... 790 + # of contracted shells ... 350 + # of contracted aux-basis functions ... 790 + Highest angular momentum ... 2 + Maximum contraction depth ... 1 +Ratio of auxiliary to basis functions ... 13.17 +Integral package used ... LIBINT + One Electron integrals ... done + Ordering auxiliary basis shells ... done + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + Pre-screening matrix ... done + Shell pair data ... + Ordering of the shell pairs ... done ( 0.000 sec) 762 of 820 pairs + Determination of significant pairs ... done ( 0.000 sec) + Creation of shell pair data ... done ( 0.000 sec) + Storage of shell pair data ... done ( 0.005 sec) + Shell pair data done in ( 0.006 sec) + Computing two index integrals ... done + Cholesky decomposition of the V-matrix ... done + + +Timings: + Total evaluation time ... 0.426 sec ( 0.007 min) + One electron matrix time ... 0.018 sec ( 0.000 min) = 4.2% + Schwartz matrix evaluation time ... 0.171 sec ( 0.003 min) = 40.1% + Two index repulsion integral time ... 0.016 sec ( 0.000 min) = 3.8% + Cholesky decomposition of V ... 0.203 sec ( 0.003 min) = 47.7% + Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + RI-approximation to the Coulomb term is turned on + Number of auxiliary basis functions .... 790 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... dvb_rocis + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 1 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 69 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.0061360697 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.714e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22558 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22558 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.53 (81.32%) +Average number of basis functions per batch ... 52.31 (87.18%) +Average number of large shells per batch ... 27.56 (84.73%) +Average number of large basis fcns per batch ... 45.74 (87.44%) +Maximum spatial batch extension ... 3.94, 3.66, 22.20 au +Average spatial batch extension ... 0.49, 0.48, 1.00 au + +Time for grid setup = 0.121 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------------- +COSX GRID GENERATION +-------------------- + +General Integration Accuracy IntAcc ... 3.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 9000 ( 0.0 sec) +# of grid points (after weights+screening) ... 8378 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 8378 +Total number of batches ... 140 +Average number of points per batch ... 59 +Average number of grid points per atom ... 419 +Average number of shells per batch ... 32.81 (82.01%) +Average number of basis functions per batch ... 52.25 (87.08%) +Average number of large shells per batch ... 28.17 (85.86%) +Average number of large basis fcns per batch ... 46.28 (88.57%) +Maximum spatial batch extension ... 3.40, 4.01, 25.07 au +Average spatial batch extension ... 0.54, 0.57, 1.76 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + + +General Integration Accuracy IntAcc ... 3.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 11420 ( 0.0 sec) +# of grid points (after weights+screening) ... 10594 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 10594 +Total number of batches ... 176 +Average number of points per batch ... 60 +Average number of grid points per atom ... 530 +Average number of shells per batch ... 32.67 (81.67%) +Average number of basis functions per batch ... 52.22 (87.04%) +Average number of large shells per batch ... 27.96 (85.58%) +Average number of large basis fcns per batch ... 45.96 (88.00%) +Maximum spatial batch extension ... 3.96, 3.51, 21.93 au +Average spatial batch extension ... 0.55, 0.53, 1.53 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + + +General Integration Accuracy IntAcc ... 4.010 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 21360 ( 0.0 sec) +# of grid points (after weights+screening) ... 19732 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 19732 +Total number of batches ... 320 +Average number of points per batch ... 61 +Average number of grid points per atom ... 987 +Average number of shells per batch ... 32.47 (81.17%) +Average number of basis functions per batch ... 52.22 (87.04%) +Average number of large shells per batch ... 27.60 (85.02%) +Average number of large basis fcns per batch ... 45.78 (87.66%) +Maximum spatial batch extension ... 3.81, 3.89, 22.44 au +Average spatial batch extension ... 0.50, 0.51, 1.20 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + +Time for X-Grid setup = 0.358 sec +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4812573310 0.000000000000 0.01523243 0.00122216 0.0785418 0.7000 + 1 -379.5039509824 -0.022693651398 0.01313066 0.00105623 0.0578329 0.7000 + ***Turning on DIIS*** + 2 -379.5208065621 -0.016855579706 0.03304423 0.00262693 0.0403370 0.0000 + 3 -379.5803843069 -0.059577744760 0.01999907 0.00076415 0.0085993 0.0000 + 4 -379.5786133608 0.001770946088 0.02090640 0.00064350 0.0062591 0.0000 + 5 -379.5860502737 -0.007436912843 0.03154822 0.00101351 0.0058677 0.0000 + 6 -379.5967538258 -0.010703552122 0.03320370 0.00107256 0.0051512 0.0000 + 7 -379.6087236418 -0.011969816054 0.03365216 0.00113582 0.0037219 0.0000 + 8 -379.6101248603 -0.001401218518 0.03469437 0.00109498 0.0026001 0.0000 + 9 -379.6121572493 -0.002032388981 0.03405943 0.00103663 0.0018110 0.0000 + 10 -379.6145157558 -0.002358506460 0.03110969 0.00094227 0.0011429 0.0000 + 11 -379.6028132462 0.011702509626 0.02344588 0.00068565 0.0007740 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 12 -379.5857563692 0.017056876959 0.00123429 0.00005197 0.0003202 0.0000 + 13 -379.5857507167 0.000005652528 0.00130317 0.00004448 0.0003320 0.0000 + 14 -379.5855330585 0.000217658214 0.00267912 0.00008713 0.0003064 0.0000 + 15 -379.5855077367 0.000025321733 0.00473038 0.00014696 0.0003134 0.0000 + 16 -379.5856632777 -0.000155540941 0.00300587 0.00009138 0.0003107 0.0000 + 17 -379.5857072930 -0.000044015287 0.00240762 0.00007510 0.0003173 0.0000 + 18 -379.5856972477 0.000010045251 0.00056089 0.00001760 0.0003180 0.0000 + 19 -379.5856740501 0.000023197646 0.00008298 0.00000254 0.0003164 0.0000 + 20 -379.5857085488 -0.000034498746 0.00283051 0.00008640 0.0003162 0.0000 + 21 -379.5856595744 0.000048974453 0.00137171 0.00004180 0.0003214 0.0000 + 22 -379.5855468396 0.000112734769 0.00450425 0.00013791 0.0003235 0.0000 + 23 -379.5857375636 -0.000190723970 0.00029686 0.00000907 0.0003194 0.0000 + 24 -379.5857453526 -0.000007788999 0.00076482 0.00002322 0.0003209 0.0000 + 25 -379.5857564473 -0.000011094748 0.00135138 0.00004107 0.0003227 0.0000 + 26 -379.5856649000 0.000091547293 0.00030842 0.00000943 0.0003257 0.0000 + 27 -379.5856155503 0.000049349708 0.00149546 0.00004558 0.0003260 0.0000 + 28 -379.5857860630 -0.000170512694 0.00115662 0.00003514 0.0003233 0.0000 + 29 -379.5857510725 0.000034990509 0.00103248 0.00003139 0.0003272 0.0000 + 30 -379.5856843624 0.000066710099 0.00003337 0.00000120 0.0003302 0.0000 + 31 -379.5857052665 -0.000020904118 0.00024260 0.00000738 0.0003305 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 32 -379.5858386038 -0.000133337318 0.00143776 0.00004371 0.0003313 0.0000 + 33 -379.5857995329 0.000039070918 0.00105401 0.00003205 0.0003358 0.0000 + 34 -379.5856871533 0.000112379654 0.00010301 0.00000313 0.0003389 0.0000 + 35 -379.5856707205 0.000016432719 0.00002823 0.00000086 0.0003391 0.0000 + 36 -379.5856739427 -0.000003222189 0.00000014 0.00000000 0.0003391 0.0000 + 37 -379.5858280887 -0.000154145959 0.00125833 0.00003827 0.0003391 0.0000 + 38 -379.5857265404 0.000101548320 0.00040685 0.00001237 0.0003428 0.0000 + 39 -379.5856886477 0.000037892635 0.00010051 0.00000306 0.0003439 0.0000 + 40 -379.5857284515 -0.000039803785 0.00041345 0.00001258 0.0003441 0.0000 + 41 -379.5857414414 -0.000012989883 0.00050888 0.00001548 0.0003452 0.0000 + 42 -379.5857860803 -0.000044638929 0.00084483 0.00002570 0.0003465 0.0000 + 43 -379.5856939813 0.000092099032 0.00011980 0.00000364 0.0003487 0.0000 + 44 -379.5857443191 -0.000050337777 0.00049963 0.00001520 0.0003490 0.0000 + 45 -379.5857492553 -0.000004936262 0.00052646 0.00001602 0.0003502 0.0000 + 46 -379.5857561655 -0.000006910193 0.00056676 0.00001725 0.0003515 0.0000 + 47 -379.5857552379 0.000000927596 0.00054675 0.00001664 0.0003529 0.0000 + 48 -379.5857259707 0.000029267193 0.00031825 0.00000968 0.0003542 0.0000 + 49 -379.5857683169 -0.000042346140 0.00062106 0.00001890 0.0003549 0.0000 + 50 -379.5857574374 0.000010879427 0.00052641 0.00001602 0.0003563 0.0000 + 51 -379.5857615992 -0.000004161776 0.00054349 0.00001654 0.0003575 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 52 -379.5859035756 -0.000141976330 0.00154510 0.00004704 0.0003586 0.0000 + 53 -379.5858744566 0.000029118988 0.00128213 0.00003904 0.0003618 0.0000 + 54 -379.5857665623 0.000107894251 0.00049256 0.00001500 0.0003643 0.0000 + 55 -379.5856946120 0.000071950331 0.00001325 0.00000041 0.0003651 0.0000 + 56 -379.5856963977 -0.000001785670 0.00000002 0.00000000 0.0003651 0.0000 + 57 -379.5858748548 -0.000178457194 0.00122425 0.00003730 0.0003651 0.0000 + 58 -379.5858282359 0.000046618935 0.00086301 0.00002629 0.0003674 0.0000 + 59 -379.5857467166 0.000081519358 0.00028765 0.00000876 0.0003688 0.0000 + 60 -379.5857644539 -0.000017737314 0.00040023 0.00001219 0.0003692 0.0000 + 61 -379.5857961320 -0.000031678082 0.00060175 0.00001834 0.0003698 0.0000 + 62 -379.5858481570 -0.000052025084 0.00092859 0.00002831 0.0003707 0.0000 + 63 -379.5858076944 0.000040462596 0.00063125 0.00001924 0.0003721 0.0000 + 64 -379.5857890600 0.000018634428 0.00049070 0.00001496 0.0003730 0.0000 + 65 -379.5858126365 -0.000023576483 0.00063023 0.00001922 0.0003736 0.0000 + 66 -379.5858327680 -0.000020131515 0.00074120 0.00002261 0.0003744 0.0000 + 67 -379.5858436046 -0.000010836563 0.00078685 0.00002400 0.0003753 0.0000 + 68 -379.5858306286 0.000012975980 0.00067849 0.00002070 0.0003762 0.0000 + 69 -379.5858337102 -0.000003081635 0.00067672 0.00002065 0.0003769 0.0000 + 70 -379.5858497865 -0.000016076254 0.00075651 0.00002309 0.0003775 0.0000 + 71 -379.5858624180 -0.000012631559 0.00081067 0.00002475 0.0003782 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 72 -379.5859967226 -0.000134304560 0.00162025 0.00004948 0.0003789 0.0000 + 73 -379.5859929391 0.000003783497 0.00153083 0.00004677 0.0003801 0.0000 + 74 -379.5859574820 0.000035457144 0.00125440 0.00003834 0.0003808 0.0000 + 75 -379.5859040838 0.000053398127 0.00088766 0.00002713 0.0003812 0.0000 + 76 -379.5858563373 0.000047746562 0.00057410 0.00001755 0.0003813 0.0000 + 77 -379.5859594901 -0.000103152860 0.00116267 0.00003557 0.0003813 0.0000 + 78 -379.5860112363 -0.000051746173 0.00142162 0.00004350 0.0003816 0.0000 + 79 -379.5860585118 -0.000047275524 0.00163855 0.00005017 0.0003814 0.0000 + 80 -379.5861438698 -0.000085358002 0.00205758 0.00006304 0.0003809 0.0000 + 81 -379.5863434043 -0.000199534423 0.00308249 0.00009455 0.0003799 0.0000 + 82 -379.5869734212 -0.000630016985 0.00634420 0.00019505 0.0003778 0.0000 + 83 -379.5904905624 -0.003517141213 0.02358463 0.00073209 0.0003717 0.0000 + 84 -379.5908669238 -0.000376361325 0.01991793 0.00062652 0.0003524 0.0000 + 85 -379.5868658712 0.004001052558 0.00366604 0.00011417 0.0001707 0.0000 + 86 -379.5906134391 -0.003747567842 0.01435899 0.00046465 0.0001248 0.0000 + 87 -379.5842701537 0.006343285354 0.00772731 0.00025269 0.0002232 0.0000 + 88 -379.5867129929 -0.002442839214 0.00135936 0.00004394 0.0000451 0.0000 + 89 -379.5862822321 0.000430760780 0.00031543 0.00001004 0.0000133 0.0000 + 90 -379.5863196928 -0.000037460619 0.00015059 0.00000506 0.0000061 0.0000 + 91 -379.5863372483 -0.000017555544 0.00009290 0.00000323 0.0000035 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 92 -379.5863795973 -0.000042349000 0.00000855 0.00000032 0.0000020 0.0000 + 93 -379.5863733372 0.000006260139 0.00001271 0.00000047 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 94 CYCLES * + ***************************************************** + +Old exchange energy = -55.082284958 Eh +New exchange energy = -55.082155501 Eh +Exchange energy change after final integration = 0.000129456 Eh +Total energy after final integration = -379.586238330 Eh +Final COS-X integration done in = 1.520 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.58623833 Eh -10329.06666 eV + +Components: +Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV +Electronic Energy : -829.59237440 Eh -22574.35617 eV +One Electron Energy: -1393.56496583 Eh -37920.83058 eV +Two Electron Energy: 563.97259143 Eh 15346.47441 eV + +Virial components: +Potential Energy : -755.36004508 Eh -20554.39179 eV +Kinetic Energy : 375.77380675 Eh 10225.32513 eV +Virial Ratio : 2.01014555 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5504e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-07 + Last RMS-Density change ... 0.0000e+00 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9457e-07 Tolerance : 5.0000e-07 + + **** THE GBW FILE WAS UPDATED (dvb_rocis.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_rocis.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_rocis.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 1.356983 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.606983 + +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -11.310719 -307.7803 + 1 1.0000 -11.310639 -307.7781 + 2 1.0000 -11.291069 -307.2456 + 3 1.0000 -11.290992 -307.2435 + 4 1.0000 -11.243760 -305.9583 + 5 1.0000 -11.243687 -305.9563 + 6 1.0000 -11.218141 -305.2611 + 7 1.0000 -11.218141 -305.2611 + 8 1.0000 -11.213788 -305.1427 + 9 1.0000 -11.213788 -305.1427 + 10 1.0000 -1.343567 -36.5603 + 11 1.0000 -1.245946 -33.9039 + 12 1.0000 -1.176444 -32.0127 + 13 1.0000 -1.172382 -31.9021 + 14 1.0000 -1.136031 -30.9130 + 15 1.0000 -1.012747 -27.5583 + 16 1.0000 -0.985994 -26.8303 + 17 1.0000 -0.908504 -24.7217 + 18 1.0000 -0.905748 -24.6467 + 19 1.0000 -0.826496 -22.4901 + 20 1.0000 -0.811779 -22.0896 + 21 1.0000 -0.787585 -21.4313 + 22 1.0000 -0.764043 -20.7907 + 23 1.0000 -0.736240 -20.0341 + 24 1.0000 -0.735078 -20.0025 + 25 1.0000 -0.711980 -19.3740 + 26 1.0000 -0.702360 -19.1122 + 27 1.0000 -0.682211 -18.5639 + 28 1.0000 -0.645254 -17.5583 + 29 1.0000 -0.629806 -17.1379 + 30 1.0000 -0.610141 -16.6028 + 31 1.0000 -0.603438 -16.4204 + 32 1.0000 -0.533891 -14.5279 + 33 1.0000 -0.512573 -13.9478 + 34 1.0000 -0.476269 -12.9599 + 35 0.0000 -0.044312 -1.2058 + 36 0.0000 0.066926 1.8211 + 37 0.0000 0.141358 3.8465 + 38 0.0000 0.207988 5.6596 + 39 0.0000 0.301606 8.2071 + 40 0.0000 0.353067 9.6074 + 41 0.0000 0.369609 10.0576 + 42 0.0000 0.399998 10.8845 + 43 0.0000 0.422427 11.4948 + 44 0.0000 0.456880 12.4323 + 45 0.0000 0.467615 12.7245 + 46 0.0000 0.493019 13.4157 + 47 0.0000 0.494534 13.4570 + 48 0.0000 0.531828 14.4718 + 49 0.0000 0.559466 15.2238 + 50 0.0000 0.587979 15.9997 + 51 0.0000 0.633401 17.2357 + 52 0.0000 0.655197 17.8288 + 53 0.0000 0.683303 18.5936 + 54 0.0000 0.725336 19.7374 + 55 0.0000 0.751396 20.4465 + 56 0.0000 0.794394 21.6166 + 57 0.0000 0.853267 23.2186 + 58 0.0000 0.906239 24.6600 + 59 0.0000 0.912114 24.8199 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -11.299215 -307.4673 + 1 1.0000 -11.299163 -307.4659 + 2 1.0000 -11.284825 -307.0757 + 3 1.0000 -11.284770 -307.0742 + 4 1.0000 -11.251418 -306.1666 + 5 1.0000 -11.251349 -306.1648 + 6 1.0000 -11.233822 -305.6878 + 7 1.0000 -11.233822 -305.6878 + 8 1.0000 -11.195501 -304.6451 + 9 1.0000 -11.195501 -304.6451 + 10 1.0000 -1.321867 -35.9698 + 11 1.0000 -1.224335 -33.3159 + 12 1.0000 -1.179042 -32.0834 + 13 1.0000 -1.167729 -31.7755 + 14 1.0000 -1.098315 -29.8867 + 15 1.0000 -0.997565 -27.1451 + 16 1.0000 -0.971041 -26.4234 + 17 1.0000 -0.908179 -24.7128 + 18 1.0000 -0.897089 -24.4110 + 19 1.0000 -0.826585 -22.4925 + 20 1.0000 -0.806260 -21.9394 + 21 1.0000 -0.778544 -21.1853 + 22 1.0000 -0.759718 -20.6730 + 23 1.0000 -0.735480 -20.0134 + 24 1.0000 -0.733074 -19.9480 + 25 1.0000 -0.698468 -19.0063 + 26 1.0000 -0.678628 -18.4664 + 27 1.0000 -0.652943 -17.7675 + 28 1.0000 -0.641196 -17.4478 + 29 1.0000 -0.624384 -16.9904 + 30 1.0000 -0.608952 -16.5704 + 31 1.0000 -0.565282 -15.3821 + 32 1.0000 -0.507540 -13.8109 + 33 1.0000 -0.497234 -13.5304 + 34 0.0000 -0.155743 -4.2380 + 35 0.0000 0.070927 1.9300 + 36 0.0000 0.096012 2.6126 + 37 0.0000 0.177787 4.8378 + 38 0.0000 0.235261 6.4018 + 39 0.0000 0.336045 9.1443 + 40 0.0000 0.349598 9.5130 + 41 0.0000 0.370416 10.0795 + 42 0.0000 0.395713 10.7679 + 43 0.0000 0.430108 11.7038 + 44 0.0000 0.467952 12.7336 + 45 0.0000 0.476179 12.9575 + 46 0.0000 0.488246 13.2859 + 47 0.0000 0.499932 13.6038 + 48 0.0000 0.552927 15.0459 + 49 0.0000 0.574461 15.6319 + 50 0.0000 0.596872 16.2417 + 51 0.0000 0.638904 17.3855 + 52 0.0000 0.655342 17.8328 + 53 0.0000 0.688568 18.7369 + 54 0.0000 0.731702 19.9106 + 55 0.0000 0.753957 20.5162 + 56 0.0000 0.797249 21.6942 + 57 0.0000 0.856207 23.2986 + 58 0.0000 0.912726 24.8365 + 59 0.0000 0.916973 24.9521 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : 0.093098 0.480136 + 1 C : -0.048415 -0.311194 + 2 C : 0.015786 0.270880 + 3 C : 0.093098 0.480135 + 4 C : -0.048415 -0.311193 + 5 C : 0.015786 0.270879 + 6 H : 0.117013 0.021770 + 7 H : 0.128479 -0.019922 + 8 H : 0.117013 0.021770 + 9 H : 0.128479 -0.019922 + 10 C : -0.032798 -0.639404 + 11 C : -0.079492 0.766462 + 12 H : 0.104702 0.045752 + 13 H : 0.114129 -0.058127 + 14 H : 0.087497 -0.056352 + 15 C : -0.032798 -0.639404 + 16 C : -0.079492 0.766462 + 17 H : 0.104702 0.045752 + 18 H : 0.114129 -0.058127 + 19 H : 0.087497 -0.056352 +Sum of atomic charges : 1.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.156376 s : 3.156376 + pz : 0.784514 p : 2.750526 + px : 0.965562 + py : 1.000450 + 1 C s : 3.127837 s : 3.127837 + pz : 0.997606 p : 2.920577 + px : 0.996899 + py : 0.926072 + 2 C s : 3.156224 s : 3.156224 + pz : 0.831495 p : 2.827990 + px : 0.987894 + py : 1.008600 + 3 C s : 3.156375 s : 3.156375 + pz : 0.784514 p : 2.750526 + px : 0.965563 + py : 1.000450 + 4 C s : 3.127837 s : 3.127837 + pz : 0.997606 p : 2.920577 + px : 0.996899 + py : 0.926072 + 5 C s : 3.156224 s : 3.156224 + pz : 0.831495 p : 2.827990 + px : 0.987894 + py : 1.008600 + 6 H s : 0.882987 s : 0.882987 + 7 H s : 0.871521 s : 0.871521 + 8 H s : 0.882987 s : 0.882987 + 9 H s : 0.871521 s : 0.871521 + 10 C s : 3.144296 s : 3.144296 + pz : 0.988398 p : 2.888502 + px : 1.013356 + py : 0.886747 + 11 C s : 3.165509 s : 3.165509 + pz : 0.897986 p : 2.913983 + px : 0.996429 + py : 1.019568 + 12 H s : 0.895298 s : 0.895298 + 13 H s : 0.885871 s : 0.885871 + 14 H s : 0.912503 s : 0.912503 + 15 C s : 3.144296 s : 3.144296 + pz : 0.988398 p : 2.888502 + px : 1.013356 + py : 0.886747 + 16 C s : 3.165509 s : 3.165509 + pz : 0.897986 p : 2.913983 + px : 0.996429 + py : 1.019568 + 17 H s : 0.895298 s : 0.895298 + 18 H s : 0.885871 s : 0.885871 + 19 H s : 0.912503 s : 0.912503 + +SPIN + 0 C s : 0.056042 s : 0.056042 + pz : 0.356165 p : 0.424094 + px : 0.015435 + py : 0.052494 + 1 C s : -0.041672 s : -0.041672 + pz : -0.214914 p : -0.269522 + px : -0.024912 + py : -0.029696 + 2 C s : 0.025213 s : 0.025213 + pz : 0.228638 p : 0.245667 + px : -0.003179 + py : 0.020208 + 3 C s : 0.056042 s : 0.056042 + pz : 0.356165 p : 0.424093 + px : 0.015435 + py : 0.052494 + 4 C s : -0.041672 s : -0.041672 + pz : -0.214913 p : -0.269521 + px : -0.024912 + py : -0.029696 + 5 C s : 0.025213 s : 0.025213 + pz : 0.228637 p : 0.245666 + px : -0.003179 + py : 0.020208 + 6 H s : 0.021770 s : 0.021770 + 7 H s : -0.019922 s : -0.019922 + 8 H s : 0.021770 s : 0.021770 + 9 H s : -0.019922 s : -0.019922 + 10 C s : -0.083771 s : -0.083771 + pz : -0.448274 p : -0.555633 + px : -0.046103 + py : -0.061257 + 11 C s : 0.090262 s : 0.090262 + pz : 0.578386 p : 0.676200 + px : 0.048474 + py : 0.049340 + 12 H s : 0.045752 s : 0.045752 + 13 H s : -0.058127 s : -0.058127 + 14 H s : -0.056352 s : -0.056352 + 15 C s : -0.083771 s : -0.083771 + pz : -0.448274 p : -0.555633 + px : -0.046103 + py : -0.061257 + 16 C s : 0.090262 s : 0.090262 + pz : 0.578386 p : 0.676200 + px : 0.048474 + py : 0.049340 + 17 H s : 0.045752 s : 0.045752 + 18 H s : -0.058127 s : -0.058127 + 19 H s : -0.056352 s : -0.056352 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.125512 0.434218 + 1 C : -0.025696 -0.268926 + 2 C : 0.065780 0.253665 + 3 C : 0.125512 0.434218 + 4 C : -0.025696 -0.268925 + 5 C : 0.065780 0.253664 + 6 H : 0.073298 0.015957 + 7 H : 0.082759 -0.014403 + 8 H : 0.073298 0.015957 + 9 H : 0.082759 -0.014403 + 10 C : 0.000115 -0.562144 + 11 C : -0.011196 0.691963 + 12 H : 0.063232 0.033595 + 13 H : 0.072925 -0.042721 + 14 H : 0.053271 -0.041205 + 15 C : 0.000116 -0.562144 + 16 C : -0.011196 0.691963 + 17 H : 0.063232 0.033595 + 18 H : 0.072925 -0.042721 + 19 H : 0.053271 -0.041205 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 3.043980 s : 3.043980 + pz : 0.784191 p : 2.830508 + px : 1.014943 + py : 1.031375 + 1 C s : 3.012919 s : 3.012919 + pz : 0.997696 p : 3.012777 + px : 1.028045 + py : 0.987036 + 2 C s : 3.031078 s : 3.031078 + pz : 0.832430 p : 2.903142 + px : 1.027280 + py : 1.043433 + 3 C s : 3.043979 s : 3.043979 + pz : 0.784191 p : 2.830508 + px : 1.014943 + py : 1.031375 + 4 C s : 3.012919 s : 3.012919 + pz : 0.997696 p : 3.012777 + px : 1.028045 + py : 0.987036 + 5 C s : 3.031078 s : 3.031078 + pz : 0.832429 p : 2.903142 + px : 1.027280 + py : 1.043433 + 6 H s : 0.926702 s : 0.926702 + 7 H s : 0.917241 s : 0.917241 + 8 H s : 0.926702 s : 0.926702 + 9 H s : 0.917241 s : 0.917241 + 10 C s : 3.028044 s : 3.028044 + pz : 0.986798 p : 2.971841 + px : 1.041900 + py : 0.943143 + 11 C s : 3.029441 s : 3.029441 + pz : 0.898886 p : 2.981755 + px : 1.032813 + py : 1.050056 + 12 H s : 0.936768 s : 0.936768 + 13 H s : 0.927075 s : 0.927075 + 14 H s : 0.946729 s : 0.946729 + 15 C s : 3.028044 s : 3.028044 + pz : 0.986798 p : 2.971841 + px : 1.041900 + py : 0.943143 + 16 C s : 3.029442 s : 3.029442 + pz : 0.898886 p : 2.981755 + px : 1.032813 + py : 1.050056 + 17 H s : 0.936768 s : 0.936768 + 18 H s : 0.927075 s : 0.927075 + 19 H s : 0.946729 s : 0.946729 + +SPIN + 0 C s : 0.035943 s : 0.035943 + pz : 0.345331 p : 0.398275 + px : 0.011572 + py : 0.041372 + 1 C s : -0.024969 s : -0.024969 + pz : -0.204131 p : -0.243956 + px : -0.018351 + py : -0.021475 + 2 C s : 0.015852 s : 0.015852 + pz : 0.224611 p : 0.237813 + px : -0.001716 + py : 0.014918 + 3 C s : 0.035943 s : 0.035943 + pz : 0.345331 p : 0.398275 + px : 0.011572 + py : 0.041372 + 4 C s : -0.024969 s : -0.024969 + pz : -0.204130 p : -0.243955 + px : -0.018351 + py : -0.021475 + 5 C s : 0.015852 s : 0.015852 + pz : 0.224611 p : 0.237812 + px : -0.001716 + py : 0.014918 + 6 H s : 0.015957 s : 0.015957 + 7 H s : -0.014403 s : -0.014403 + 8 H s : 0.015957 s : 0.015957 + 9 H s : -0.014403 s : -0.014403 + 10 C s : -0.051692 s : -0.051692 + pz : -0.430008 p : -0.510452 + px : -0.033614 + py : -0.046830 + 11 C s : 0.055095 s : 0.055095 + pz : 0.564196 p : 0.636867 + px : 0.035956 + py : 0.036716 + 12 H s : 0.033595 s : 0.033595 + 13 H s : -0.042721 s : -0.042721 + 14 H s : -0.041205 s : -0.041205 + 15 C s : -0.051692 s : -0.051692 + pz : -0.430008 p : -0.510452 + px : -0.033614 + py : -0.046830 + 16 C s : 0.055095 s : 0.055095 + pz : 0.564196 p : 0.636867 + px : 0.035956 + py : 0.036715 + 17 H s : 0.033595 s : 0.033595 + 18 H s : -0.042721 s : -0.042721 + 19 H s : -0.041205 s : -0.041205 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9069 6.0000 0.0931 3.9263 3.7921 0.1341 + 1 C 6.0484 6.0000 -0.0484 3.9661 3.9164 0.0496 + 2 C 5.9842 6.0000 0.0158 3.9372 3.8832 0.0540 + 3 C 5.9069 6.0000 0.0931 3.9263 3.7921 0.1341 + 4 C 6.0484 6.0000 -0.0484 3.9661 3.9164 0.0496 + 5 C 5.9842 6.0000 0.0158 3.9372 3.8832 0.0540 + 6 H 0.8830 1.0000 0.1170 0.9863 0.9858 0.0005 + 7 H 0.8715 1.0000 0.1285 0.9835 0.9831 0.0004 + 8 H 0.8830 1.0000 0.1170 0.9863 0.9858 0.0005 + 9 H 0.8715 1.0000 0.1285 0.9835 0.9831 0.0004 + 10 C 6.0328 6.0000 -0.0328 3.9578 3.7436 0.2142 + 11 C 6.0795 6.0000 -0.0795 3.9519 3.6043 0.3476 + 12 H 0.8953 1.0000 0.1047 0.9890 0.9869 0.0021 + 13 H 0.8859 1.0000 0.1141 0.9870 0.9836 0.0034 + 14 H 0.9125 1.0000 0.0875 0.9923 0.9892 0.0032 + 15 C 6.0328 6.0000 -0.0328 3.9578 3.7436 0.2142 + 16 C 6.0795 6.0000 -0.0795 3.9519 3.6043 0.3476 + 17 H 0.8953 1.0000 0.1047 0.9890 0.9869 0.0021 + 18 H 0.8859 1.0000 0.1141 0.9870 0.9836 0.0034 + 19 H 0.9125 1.0000 0.0875 0.9923 0.9892 0.0032 + + Mayer bond orders larger than 0.1 +B( 0-C , 1-C ) : 1.2869 B( 0-C , 5-C ) : 1.2158 B( 0-C , 15-C ) : 1.1033 +B( 1-C , 2-C ) : 1.5365 B( 1-C , 6-H ) : 0.9604 B( 2-C , 3-C ) : 1.2158 +B( 2-C , 7-H ) : 0.9540 B( 3-C , 4-C ) : 1.2869 B( 3-C , 10-C ) : 1.1033 +B( 4-C , 5-C ) : 1.5365 B( 4-C , 8-H ) : 0.9604 B( 5-C , 9-H ) : 0.9540 +B( 10-C , 11-C ) : 1.6028 B( 10-C , 12-H ) : 0.9589 B( 11-C , 13-H ) : 0.9632 +B( 11-C , 14-H ) : 0.9643 B( 15-C , 16-C ) : 1.6028 B( 15-C , 17-H ) : 0.9589 +B( 16-C , 18-H ) : 0.9632 B( 16-C , 19-H ) : 0.9643 + + + ***UHF Natural Orbitals were saved in dvb_rocis.unso*** + + + ***UHF Natural Orbitals were saved in dvb_rocis.uno*** + +QR-MO GENERATION + Dim = 60 + Mult = 2 + NEl = 69 + N(DOMO) = 34 + N(SOMO) = 1 + N(VMO) = 25 + + + ***Quasi-Restricted Orbitals were saved in dvb_rocis.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -11.299214 a.u. -307.467 eV + 1( 2) : -11.299162 a.u. -307.466 eV + 2( 2) : -11.284825 a.u. -307.076 eV + 3( 2) : -11.284770 a.u. -307.074 eV + 4( 2) : -11.251418 a.u. -306.167 eV + 5( 2) : -11.251349 a.u. -306.165 eV + 6( 2) : -11.233819 a.u. -305.688 eV + 7( 2) : -11.233819 a.u. -305.688 eV + 8( 2) : -11.195495 a.u. -304.645 eV + 9( 2) : -11.195495 a.u. -304.645 eV + 10( 2) : -1.321442 a.u. -35.958 eV + 11( 2) : -1.223364 a.u. -33.289 eV + 12( 2) : -1.178787 a.u. -32.076 eV + 13( 2) : -1.166503 a.u. -31.742 eV + 14( 2) : -1.097529 a.u. -29.865 eV + 15( 2) : -0.997301 a.u. -27.138 eV + 16( 2) : -0.970508 a.u. -26.409 eV + 17( 2) : -0.907466 a.u. -24.693 eV + 18( 2) : -0.896671 a.u. -24.400 eV + 19( 2) : -0.826269 a.u. -22.484 eV + 20( 2) : -0.806015 a.u. -21.933 eV + 21( 2) : -0.778400 a.u. -21.181 eV + 22( 2) : -0.759476 a.u. -20.666 eV + 23( 2) : -0.735289 a.u. -20.008 eV + 24( 2) : -0.732733 a.u. -19.939 eV + 25( 2) : -0.698067 a.u. -18.995 eV + 26( 2) : -0.678352 a.u. -18.459 eV + 27( 2) : -0.640999 a.u. -17.442 eV + 28( 2) : -0.639741 a.u. -17.408 eV + 29( 2) : -0.623883 a.u. -16.977 eV + 30( 2) : -0.608479 a.u. -16.558 eV + 31( 2) : -0.540200 a.u. -14.700 eV + 32( 2) : -0.489897 a.u. -13.331 eV + 33( 2) : -0.445814 a.u. -12.131 eV + 34( 1) : -0.321654 a.u. -8.753 eV alpha= -14.030 beta= -3.475 + 35( 0) : -0.063731 a.u. -1.734 eV + 36( 0) : 0.052870 a.u. 1.439 eV + 37( 0) : 0.106639 a.u. 2.902 eV + 38( 0) : 0.178639 a.u. 4.861 eV + 39( 0) : 0.292487 a.u. 7.959 eV + 40( 0) : 0.352411 a.u. 9.590 eV + 41( 0) : 0.369089 a.u. 10.043 eV + 42( 0) : 0.399407 a.u. 10.868 eV + 43( 0) : 0.421958 a.u. 11.482 eV + 44( 0) : 0.456537 a.u. 12.423 eV + 45( 0) : 0.467126 a.u. 12.711 eV + 46( 0) : 0.492551 a.u. 13.403 eV + 47( 0) : 0.493906 a.u. 13.440 eV + 48( 0) : 0.530932 a.u. 14.447 eV + 49( 0) : 0.558910 a.u. 15.209 eV + 50( 0) : 0.587540 a.u. 15.988 eV + 51( 0) : 0.633213 a.u. 17.231 eV + 52( 0) : 0.655031 a.u. 17.824 eV + 53( 0) : 0.682976 a.u. 18.585 eV + 54( 0) : 0.724965 a.u. 19.727 eV + 55( 0) : 0.751065 a.u. 20.438 eV + 56( 0) : 0.793917 a.u. 21.604 eV + 57( 0) : 0.852670 a.u. 23.202 eV + 58( 0) : 0.906061 a.u. 24.655 eV + 59( 0) : 0.911830 a.u. 24.812 eV +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 26 sec + +Total time .... 86.998 sec +Sum of individual times .... 86.729 sec ( 99.7%) + +Fock matrix formation .... 85.779 sec ( 98.6%) + Split-RI-J .... 21.404 sec ( 25.0% of F) + Chain of spheres X .... 63.970 sec ( 74.6% of F) + COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) +Diagonalization .... 0.151 sec ( 0.2%) +Density matrix formation .... 0.019 sec ( 0.0%) +Population analysis .... 0.038 sec ( 0.0%) +Initial guess .... 0.202 sec ( 0.2%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.061 sec ( 0.1%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +-------------------------------------------------------------------------------- + ORCA ROCIS CALCULATION +-------------------------------------------------------------------------------- + + +Making the Fock densities.....Done! + +Entering the Fock Matrix building section.... +--------------------------------------------- +OPEN-SHELL RESTRICTED HIGH-SPIN FOCK OPERATOR +--------------------------------------------- + +Warning (ORCA_ROCIS): The one-electron matrix doesn't exist - is recalculated +Entering RIJCOSX section for the Fock matrix +Trying to retrieve the full J-matrix ... done +Updating the Fock matrix ... done +Making the frozen core Coulomb matrix ... done +Retrieving the full K-matrix ... done +Calculating the frozen core K-matrix ... done +Updating the Fock matrix ... done + +----------------- +RI-TRANSFORMATION (AUX index driven) +----------------- + +Dimension of the orbital-basis ... 60 +Dimension of the aux-basis ... 790 +Transformation of internal MOs ... 33- 34 +Transformation of internal/external MOs... 33- 34 to 35- 59 +Number Format for Storage ... Double (8 Byte) +Integral mode ... Direct + +First Phase: integral generation and transformation of MO indices + Aux angular momentum 0 ... done ( 0.034 sec) + Aux angular momentum 1 ... done ( 0.033 sec) + Aux angular momentum 2 ... done ( 0.019 sec) +Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.67) +Closing buffer VIA ( 0.00 GB; CompressionRatio= 0.97) + Phase 1 completed in 0.204 sec +Second Phase: sorting and transformation of aux index + +IJ-Transformation +Memory available ... 2500 MB +Max. # MO pairs treated in a batch ... 1 +# of internal orbitals ... 2 +# batches for internal orbitals ... 1 +Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00) +(ij|v) transformation done in 0.004 sec + +IA-Transformation +Memory available ... 2500 MB +Max. # MO pairs treated in a batch ... 1 +# of internal orbitals ... 2 +# batches for internal orbitals ... 1 +Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00) +(ia|v) transformation done in 0.004 sec + + Phase 2 completed in 0.010 sec +RI-Integral transformation completed in 0.216 sec + +----------------------- +RI-FORMATION OF (ia|jb) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.2 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 1.00) +(ia|jb) transformation completed in 0.013 sec + +----------------------- +RI-FORMATION OF (ik|ja) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.0 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.97) +(ik|ja) transformation completed in 0.001 sec + +----------------------- +RI-FORMATION OF (ij|ka) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO pair ... 0.0 MB +# of MO pairs included in trafo ... 3 +# of MO pairs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.97) +(ij|ka) transformation completed in 0.002 sec + +------------------------------ +INTEGRAL RI-(ij|ab) +------------------------------ + +Orbital Window ... 33.. 34 - 35.. 59 +Memory available ... 2500 MB + +Reading internal integrals ... done ( 0.000 sec) +Generating and transforming integrals ... + Aux angular momentum 0 ... done ( 0.037 sec) + Aux angular momentum 1 ... done ( 0.035 sec) + Aux angular momentum 2 ... done ( 0.021 sec) + (v|ab) ... done ( 0.093 sec) +Orthogonalizing and resorting integrals... + (a|vb) ... done ( 0.037 sec) +Generating ij|ab ... + (ij|ab) ... done ( 0.002 sec) + +(ij|ab) transformation completed in 0.241 sec +Closing buffer IJAB[0] ( 0.00 GB; CompressionRatio= 1.00) + +----------------------- +RI-FORMATION OF (ik|jl) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.0 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.73) +(ik|jl) transformation completed in 0.002 sec + +----------------------- +RI-FORMATION OF (ij|kl) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO pair ... 0.0 MB +# of MO pairs included in trafo ... 3 +# of MO pairs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.67) +(ij|kl) transformation completed in 0.004 sec + +Integral Transformation Done! +Done! +The corrected E0: -379.73233322 + +....Fock Matrices have successfully been built! + + +----------------------- +CALCULATION PREPARATION +----------------------- + +Setting data ...Done! +Reading Input file ...Done! +Passing the integral buffers ...Done! +Passing the Fock matrices ...Done! + +NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 52 + + +Entering Solve() + ... Initialized Buffers +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 52 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 52 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Calculating Preconditioner ... o.k. +Evaluating a part of the CI matrix ... o.k. +Diagonalizing the Guess matrix ... o.k. +Number of trial vectors determined ... 52 + + + ****Iteration 0**** + +Building the sigma vectors ... o.k. +Building the Hamiltonian ... o.k. +Diagonalizing the Hamiltonian ... o.k. + Size of expansion space: 15 + lowest eigenvalues of A: + E[ 0] = -379.7323394487 (change= -379.7323394487) + E[ 1] = -369.1754438948 (change= -369.1754438948) 287.261 eV + E[ 2] = -368.9084415899 (change= -368.9084415899) 294.526 eV + E[ 3] = -368.7704647825 (change= -368.7704647825) 298.280 eV + E[ 4] = -368.6696849300 (change= -368.6696849300) 301.023 eV + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_rocis.Davidson.ci.tmp + + *** DAVIDSON DONE *** + + + +Eigenvectors of ROCIS calculation: +the threshold for printing is: 1e-02 + + i->a single excitation from orbital i to a + i->t->a single excitation from orbital i to a with a spin flip in orbital t + i->t ; w->a double excitation from orbital i to t and orbital w to a + +STATE 0 Exc. Energy: 0.000mEh 0.000eV 0.0cm**-1 + 0 : 1.0000 (-1.000000) + +STATE 1 Exc. Energy: 10556.896mEh 287.268eV 2316970.8cm**-1 + 0->34 : 0.9622 (0.980941) + 0->34 ->39 : 0.0257 (0.160325) + +STATE 2 Exc. Energy: 10823.898mEh 294.533eV 2375571.0cm**-1 + 0->35 : 0.6464 (0.803990) + 0->38 : 0.0811 (-0.284773) + 0->34 ->35 : 0.2377 (0.487582) + 0->34 ->38 : 0.0322 (-0.179342) + +STATE 3 Exc. Energy: 10961.875mEh 298.288eV 2405853.4cm**-1 + 0->35 : 0.2430 (0.492980) + 0->38 : 0.0273 (-0.165271) + 0->34 ->35 : 0.6435 (-0.802206) + 0->34 ->38 : 0.0835 (0.288952) + +STATE 4 Exc. Energy: 11062.655mEh 301.030eV 2427972.0cm**-1 + 0->36 : 0.7760 (-0.880933) + 0->34 ->36 : 0.2032 (-0.450767) + + +--------------------- +HIGHER MULTIPLICITY CI +--------------------- + +Setting data ...Done! +Reading Input file ...Done! +Passing the integral buffers ...Done! +Passing the Fock matrices ...Done! + +NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 25 +Entering Solve() + ... Initialized Buffers +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 25 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 25 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Calculating Preconditioner ... o.k. +Evaluating a part of the CI matrix ... o.k. +Diagonalizing the Guess matrix ... o.k. +Number of trial vectors determined ... 10 + + + ****Iteration 0**** + +Building the sigma vectors ... o.k. +Building the Hamiltonian ... o.k. +Diagonalizing the Hamiltonian ... o.k. + Size of expansion space: 10 + lowest eigenvalues of A: + E[ 0] = -368.9273119715 (change= -368.9273119715) + E[ 1] = -368.6763013023 (change= -368.6763013023) 6.830 eV + E[ 2] = -368.5611195635 (change= -368.5611195635) 9.964 eV + E[ 3] = -368.5052870100 (change= -368.5052870100) 11.484 eV + E[ 4] = -368.5035919330 (change= -368.5035919330) 11.530 eV + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_rocis.Davidson.hm.ci.tmp + + *** DAVIDSON DONE *** + + + +Eigenvectors of ROCIS calculation with S'=S+1: +the threshold for printing is: 1e-02 + + i->a single excitation from orbital i to a + +STATE 0 Exc. Energy: 10805.027mEh 294.020eV 2371429.4cm**-1 + 0->35 : 0.8771 (0.936510) + 0->38 : 0.1199 (-0.346266) + +STATE 1 Exc. Energy: 11056.038mEh 300.850eV 2426519.9cm**-1 + 0->36 : 0.9778 (-0.988856) + 0->38 : 0.0123 (0.110936) + +STATE 2 Exc. Energy: 11171.220mEh 303.984eV 2451799.4cm**-1 + 0->37 : 0.7260 (0.852060) + 0->39 : 0.2740 (-0.523443) + +STATE 3 Exc. Energy: 11227.052mEh 305.504eV 2464053.2cm**-1 + 0->37 : 0.2602 (0.510131) + 0->38 : 0.0429 (0.207165) + 0->39 : 0.6901 (0.830717) + +STATE 4 Exc. Energy: 11228.748mEh 305.550eV 2464425.2cm**-1 + 0->35 : 0.1073 (0.327578) + 0->36 : 0.0181 (0.134700) + 0->37 : 0.0138 (-0.117304) + 0->38 : 0.8249 (0.908226) + 0->39 : 0.0359 (-0.189511) + +Calculating transition densities ...Done + +------------------- +Excitation energies +------------------- + + +-------------------------------------------------------------------------------- + ROOT Mult Excitation energy[Eh] [cm-1] [eV] +-------------------------------------------------------------------------------- + 0 2 0.00000000 0.00 0.000 + 1 2 10.55689555 2316970.76 287.268 + 2 4 10.80502748 2371429.42 294.020 + 3 2 10.82389786 2375570.99 294.533 + 4 2 10.96187467 2405853.40 298.288 + 5 4 11.05603815 2426519.89 300.850 + 6 2 11.06265452 2427972.02 301.030 + 7 4 11.17121989 2451799.36 303.984 + 8 4 11.22705244 2464053.19 305.504 + 9 4 11.22874752 2464425.22 305.550 + +------------------------ +ROCIS-EXCITATION SPECTRA +------------------------ + +NOTE: At this point no SOC is included!!! +Hence only transitions to states with the same spin multiplicity +as the ground state are observed!!! + +Center of mass = ( -0.0000, -0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Quadrupole integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done +Calculating the Octupole and +the Magnetic Quadrupole integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 2316970.8 4.3 0.030641599 0.00435 -0.00000 -0.00000 0.06598 + 3 2375571.0 4.2 0.000000625 0.00000 -0.00000 -0.00000 0.00029 + 4 2405853.4 4.2 0.000000000 0.00000 -0.00000 -0.00000 0.00000 + 6 2427972.0 4.1 0.000000022 0.00000 0.00000 -0.00000 -0.00005 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 2316970.8 4.3 0.019727447 0.31239 -0.00000 -0.00000 -0.55892 + 3 2375571.0 4.2 0.000000419 0.00001 0.00000 -0.00000 -0.00261 + 4 2405853.4 4.2 0.000000000 0.00000 0.00000 -0.00000 -0.00008 + 6 2427972.0 4.1 0.000000015 0.00000 -0.00000 -0.00000 0.00049 + +------------------------------------------------------------------------------------------------------ + COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM +------------------------------------------------------------------------------------------------------ +State Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) +------------------------------------------------------------------------------------------------------ + 1 2316970.8 4.3 0.03064 0.00253 0.00226 0.03064160394932 1.00000 0.00000 0.00000 + 3 2375571.0 4.2 0.00000 446.86131 412.79298 0.00086027901403 0.00073 0.51944 0.47984 + 4 2405853.4 4.2 0.00000 165.61806 155.70452 0.00032132257752 0.00000 0.51543 0.48457 + 6 2427972.0 4.1 0.00000 7.46974 7.40923 0.00001490116346 0.00149 0.50129 0.49722 + + +------------------------------------------------------------------------------------------------------ + COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted) +------------------------------------------------------------------------------------------------------ +State Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) +------------------------------------------------------------------------------------------------------ + 1 2316970.8 4.3 0.03064 0.00231 0.00248 0.03064160393932 1.00000 0.00000 0.00000 + 3 2375571.0 4.2 0.00000 405.11912 452.59582 0.00085833966688 0.00073 0.47198 0.52729 + 4 2405853.4 4.2 0.00000 165.61806 155.70452 0.00032132257752 0.00000 0.51543 0.48457 + 6 2427972.0 4.1 0.00000 7.08872 7.74071 0.00001485162332 0.00149 0.47730 0.52120 + + + +Timings within the ROCIS calculation: + calculation preparation: 0.123 Sec. ( 3.9%) + integral transformation: 0.978 Sec. ( 30.8%) + fock matrix formation: 2.011 Sec. ( 63.3%) + ROCIS calculation: 0.045 Sec. ( 1.4%) + density formation/plotting: 0.018 Sec. ( 0.6%) + TOTAL ROCIS TIME: 3.177 Sec. (100.0%) + + +Entering the SOC calculation section... + + +Passing data... done +SetVariables... done +SetData ... done +Loading the effective charges ... done +Entering the SOC calc. section ... +------------------------------------------------------------------------------ + ORCA SPIN-ORBIT COUPLING CALCULATION +------------------------------------------------------------------------------ + +GBW file ... dvb_rocis.gbw +Input density ... dvb_rocis.rocisp0.tmp +Output integrals ... dvb_rocis.rocis +Operator type ... Mean-field/Effective potential + One-Electron Terms ... 1 + Coulomb Contribution ... 2 + Exchange Contribution ... 3 + Correlation Contribution ... 0 + Maximum number of centers ... 4 +Setting up the integration grid ... done +Evaluating density on the grid ... (NumEl= 69.000379) done +Evaluating Coulomb term semi-analytically ... done +One-Center Exchange (+SOO) ... done +Evaluating the spin-orbit operator ... done + .... returned from the SOC program +Transforming the SOC integrals ... Done +Setting up the SOC Hamiltonian ... + +Making the S'=S SOC Reduced Matrix Elements ... Done + +Making the Diagonal S'=S+1 SOC Reduced Matrix Elements ... Done + +Making the Off Diagonal S'=S+1 SOC Reduced Matrix Elements ... Done +Done +Diagonalizing SOC Hamiltonian ... Done + + + +Eigenvectors of SOC calculation: +the threshold for printing is: 0.010000 + weight real image : Root Spin Ms +State 0: 0.00 cm**-1 0.00000 eV + 1.000000 -0.542427 -0.840103 : 0 1/2 -1/2 + +State 1: 0.00 cm**-1 0.00000 eV + 1.000000 -0.515687 -0.856777 : 0 1/2 1/2 + +State 2: 2316970.76 cm**-1 287.26773 eV + 1.000000 -0.461734 0.887018 : 1 1/2 1/2 + +State 3: 2316970.76 cm**-1 287.26773 eV + 1.000000 0.954045 -0.299663 : 1 1/2 -1/2 + +State 4: 2371429.42 cm**-1 294.01975 eV + 0.975658 0.680653 -0.715800 : 2 3/2 3/2 + 0.024342 0.104104 0.116208 : 2 3/2 -1/2 + +State 5: 2371429.42 cm**-1 294.01975 eV + 1.000000 0.000000 -1.000000 : 2 3/2 -3/2 + +State 6: 2371429.42 cm**-1 294.01975 eV + 0.024342 -0.007430 0.155842 : 2 3/2 3/2 + 0.975658 0.979713 0.125782 : 2 3/2 -1/2 + +State 7: 2371429.42 cm**-1 294.01975 eV + 1.000000 -0.788318 -0.615268 : 2 3/2 1/2 + +State 8: 2375570.99 cm**-1 294.53323 eV + 0.999283 -0.960495 0.277005 : 3 1/2 -1/2 + +State 9: 2375570.99 cm**-1 294.53323 eV + 0.999283 -0.068469 0.997294 : 3 1/2 1/2 + +State 10: 2405853.40 cm**-1 298.28777 eV + 0.999362 -0.419176 0.907554 : 4 1/2 1/2 + +State 11: 2405853.40 cm**-1 298.28777 eV + 0.999362 0.996877 -0.074820 : 4 1/2 -1/2 + +State 12: 2426519.89 cm**-1 300.85009 eV + 0.999764 -0.279317 -0.960076 : 5 3/2 3/2 + +State 13: 2426519.89 cm**-1 300.85009 eV + 0.999952 -0.989036 0.147513 : 5 3/2 1/2 + +State 14: 2426519.89 cm**-1 300.85009 eV + 1.000000 0.000002 -1.000000 : 5 3/2 -3/2 + +State 15: 2426519.89 cm**-1 300.85009 eV + 0.999716 0.995471 -0.093554 : 5 3/2 -1/2 + +State 16: 2427972.02 cm**-1 301.03013 eV + 0.999991 -0.939082 -0.343680 : 6 1/2 1/2 + +State 17: 2427972.02 cm**-1 301.03013 eV + 0.999991 -0.949963 -0.312348 : 6 1/2 -1/2 + +State 18: 2451799.36 cm**-1 303.98435 eV + 0.999994 -0.472879 -0.881124 : 7 3/2 -1/2 + +State 19: 2451799.36 cm**-1 303.98435 eV + 0.010283 0.095533 0.033999 : 7 3/2 3/2 + 0.989717 0.979122 0.176174 : 7 3/2 1/2 + +State 20: 2451799.36 cm**-1 303.98435 eV + 1.000000 -0.000000 -1.000000 : 7 3/2 -3/2 + +State 21: 2451799.36 cm**-1 303.98435 eV + 0.989712 0.946254 -0.307109 : 7 3/2 3/2 + 0.010282 -0.090050 0.046619 : 7 3/2 1/2 + +State 22: 2464053.19 cm**-1 305.50363 eV + 0.999712 0.999651 -0.020227 : 8 3/2 -1/2 + +State 23: 2464053.19 cm**-1 305.50363 eV + 0.999939 0.000020 0.999969 : 8 3/2 -3/2 + +State 24: 2464053.19 cm**-1 305.50363 eV + 0.030517 0.040202 0.170002 : 8 3/2 3/2 + 0.969339 0.982661 0.060953 : 8 3/2 1/2 + +State 25: 2464053.19 cm**-1 305.50363 eV + 0.969416 -0.050552 -0.983291 : 8 3/2 3/2 + 0.030501 0.169547 0.041893 : 8 3/2 1/2 + +State 26: 2464425.22 cm**-1 305.54975 eV + 0.298422 -0.345415 0.423214 : 9 3/2 3/2 + 0.014511 -0.049527 0.109812 : 9 3/2 1/2 + 0.687067 -0.372163 0.740649 : 9 3/2 -1/2 + +State 27: 2464425.22 cm**-1 305.54975 eV + 0.999977 -0.999989 0.000000 : 9 3/2 -3/2 + +State 28: 2464425.22 cm**-1 305.54975 eV + 0.985127 -0.408489 0.904579 : 9 3/2 1/2 + 0.012271 0.049787 -0.098958 : 9 3/2 -1/2 + +State 29: 2464425.22 cm**-1 305.54975 eV + 0.698999 0.528199 -0.648078 : 9 3/2 3/2 + 0.300661 -0.245855 0.490119 : 9 3/2 -1/2 + + +------------------------------- +Excitation energies (after SOC) +------------------------------- + + +-------------------------------------------------------------------------------- + ROOT Excitation energy[Eh] [cm-1] [eV] +-------------------------------------------------------------------------------- + 0 0.00000000 0.00 0.000 + 1 0.00000000 0.00 0.000 + 2 10.55689555 2316970.76 287.268 + 3 10.55689555 2316970.76 287.268 + 4 10.80502748 2371429.42 294.020 + 5 10.80502748 2371429.42 294.020 + 6 10.80502748 2371429.42 294.020 + 7 10.80502748 2371429.42 294.020 + 8 10.82389786 2375570.99 294.533 + 9 10.82389786 2375570.99 294.533 + 10 10.96187467 2405853.40 298.288 + 11 10.96187467 2405853.40 298.288 + 12 11.05603815 2426519.89 300.850 + 13 11.05603815 2426519.89 300.850 + 14 11.05603815 2426519.89 300.850 + 15 11.05603815 2426519.89 300.850 + 16 11.06265452 2427972.02 301.030 + 17 11.06265452 2427972.02 301.030 + 18 11.17121989 2451799.36 303.984 + 19 11.17121989 2451799.36 303.984 + 20 11.17121989 2451799.36 303.984 + 21 11.17121989 2451799.36 303.984 + 22 11.22705244 2464053.19 305.504 + 23 11.22705244 2464053.19 305.504 + 24 11.22705244 2464053.19 305.504 + 25 11.22705244 2464053.19 305.504 + 26 11.22874752 2464425.22 305.550 + 27 11.22874752 2464425.22 305.550 + 28 11.22874752 2464425.22 305.550 + 29 11.22874752 2464425.22 305.550 + +------------------------ +ROCIS-EXCITATION SPECTRA +------------------------ + + +Center of mass = ( -0.0000, -0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Quadrupole integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done +Calculating the Octupole and +the Magnetic Quadrupole integrals ... done +Transforming integrals ... done +Calculating Optical Spectra ... + +Energy levels: cm-1 eV Boltzmann populations for T = 300.00 K + + 0 : 0.000 0.0000 5.00e-01 + 1 : 0.000 0.0000 5.00e-01 + +------------------------------------------------------------------------------- +SPIN ORBIT CORRECTED ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------- +States Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +------------------------------------------------------------------------------- + 0 1 0.0 0.0 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 2 2316970.8 4.3 0.000000001 0.00000 0.00000 0.00000 0.00001 + 0 3 2316970.8 4.3 0.015320799 0.00435 0.00000 0.00000 0.06598 + 0 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 8 2375571.0 4.2 0.000000312 0.00000 0.00000 0.00000 0.00029 + 0 9 2375571.0 4.2 0.000000000 0.00000 0.00000 0.00000 0.00001 + 0 10 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 11 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 12 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 13 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 14 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 15 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 16 2427972.0 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 17 2427972.0 4.1 0.000000011 0.00000 0.00000 0.00000 0.00005 + 0 18 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 19 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 20 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 21 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 22 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 23 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 24 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 25 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 26 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 27 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 28 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 29 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 2 2316970.8 4.3 0.015320799 0.00435 0.00000 0.00000 0.06598 + 1 3 2316970.8 4.3 0.000000001 0.00000 0.00000 0.00000 0.00001 + 1 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 8 2375571.0 4.2 0.000000000 0.00000 0.00000 0.00000 0.00001 + 1 9 2375571.0 4.2 0.000000312 0.00000 0.00000 0.00000 0.00029 + 1 10 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 11 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 12 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 13 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 14 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 15 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 16 2427972.0 4.1 0.000000011 0.00000 0.00000 0.00000 0.00005 + 1 17 2427972.0 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 18 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 19 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 20 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 21 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 22 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 23 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 24 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 25 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 26 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 27 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 28 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 29 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + +------------------------------------------------------------------------------- +SPIN ORBIT CORRECTED ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +------------------------------------------------------------------------------- +States Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +------------------------------------------------------------------------------- + 0 1 0.0 0.0 0.000000040 0.00000 0.00000 0.00000 0.00000 + 0 2 2316970.8 4.3 0.000000000 0.00000 0.00000 0.00000 0.00010 + 0 3 2316970.8 4.3 0.009863723 0.31239 0.00000 0.00000 0.55892 + 0 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 8 2375571.0 4.2 0.000000209 0.00001 0.00000 0.00000 0.00261 + 0 9 2375571.0 4.2 0.000000000 0.00000 0.00000 0.00000 0.00007 + 0 10 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 11 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00008 + 0 12 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 13 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 14 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 15 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 16 2427972.0 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 17 2427972.0 4.1 0.000000007 0.00000 0.00000 0.00000 0.00049 + 0 18 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 19 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 20 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 21 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 22 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 23 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 24 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 25 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 26 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 27 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 28 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 29 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 2 2316970.8 4.3 0.009863723 0.31239 0.00000 0.00000 0.55892 + 1 3 2316970.8 4.3 0.000000000 0.00000 0.00000 0.00000 0.00010 + 1 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 8 2375571.0 4.2 0.000000000 0.00000 0.00000 0.00000 0.00007 + 1 9 2375571.0 4.2 0.000000209 0.00001 0.00000 0.00000 0.00261 + 1 10 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00008 + 1 11 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 12 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 13 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 14 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 15 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 16 2427972.0 4.1 0.000000007 0.00000 0.00000 0.00000 0.00049 + 1 17 2427972.0 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 18 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 19 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 20 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 21 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 22 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 23 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 24 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 25 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 26 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 27 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 28 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 29 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + +------------------------------------------------------------------------------------------------------------ + SOC CORRECTED COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM +------------------------------------------------------------------------------------------------------------ +States Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) (*population) +------------------------------------------------------------------------------------------------------------ + 0 1 0.0 0.0 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 2 2316970.8 4.3 0.00000 0.00000 0.00000 0.00000000051286 1.00000 0.00000 0.00000 + 0 3 2316970.8 4.3 0.03064 0.00253 0.00226 0.01532080146233 1.00000 0.00000 0.00000 + 0 4 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 5 2371429.4 4.2 0.00000 0.00000 0.00002 0.00000000000933 0.00000 0.00000 1.00000 + 0 6 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 7 2371429.4 4.2 0.00000 0.00000 0.00001 0.00000000000311 0.00000 0.00000 1.00000 + 0 8 2375571.0 4.2 0.00000 446.54100 412.49709 0.00042983118205 0.00073 0.51944 0.47984 + 0 9 2375571.0 4.2 0.00000 0.32031 0.29589 0.00000030832498 0.00073 0.51944 0.47984 + 0 10 2405853.4 4.2 0.00000 0.10570 0.09938 0.00000010253868 0.00000 0.51543 0.48457 + 0 11 2405853.4 4.2 0.00000 165.51235 155.60514 0.00016055875009 0.00000 0.51543 0.48457 + 0 12 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 13 2426519.9 4.1 0.00000 0.00000 0.00000 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MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted) +-------------------------------------------------------------------------------------------------------------- +States Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) (*population) +-------------------------------------------------------------------------------------------------------------- + 0 1 0.0 0.0 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 2 2316970.8 4.3 0.00000 0.00000 0.00000 0.00000000051286 1.00000 0.00000 0.00000 + 0 3 2316970.8 4.3 0.03064 0.00253 0.00000 0.01532080033138 1.00000 0.00000 0.00000 + 0 4 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 5 2371429.4 4.2 0.00000 0.00000 0.00002 0.00000000000933 0.00000 0.00000 1.00000 + 0 6 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 7 2371429.4 4.2 0.00000 0.00000 0.00001 0.00000000000311 0.00000 0.00000 1.00000 + 0 8 2375571.0 4.2 0.00000 446.54104 0.00000 0.00022358265861 0.00073 0.51944 0.47984 + 0 9 2375571.0 4.2 0.00000 0.32031 0.29589 0.00000030832498 0.00073 0.51944 0.47984 + 0 10 2405853.4 4.2 0.00000 0.10570 0.09938 0.00000010253868 0.00000 0.51543 0.48457 + 0 11 2405853.4 4.2 0.00000 165.51235 155.60514 0.00016055875009 0.00000 0.51543 0.48457 + 0 12 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 13 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000009 0.00000 0.00000 0.99999 + 0 14 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000028 0.00000 0.00000 0.99999 + 0 15 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 16 2427972.0 4.1 0.00000 0.00007 0.00007 0.00000000006869 0.00149 0.50129 0.49722 + 0 17 2427972.0 4.1 0.00000 7.46967 7.40916 0.00000745051304 0.00149 0.50129 0.49722 + 0 18 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 0 19 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000005 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0.00000 0.00000 0.00000000051286 1.00000 0.00000 0.00000 + 1 4 2371429.4 4.2 0.00000 0.00000 0.00002 0.00000000000795 0.00000 0.00000 1.00000 + 1 5 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 6 2371429.4 4.2 0.00000 0.00000 0.00001 0.00000000000449 0.00000 0.00000 1.00000 + 1 7 2371429.4 4.2 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 8 2375571.0 4.2 0.00000 0.32031 0.29589 0.00000030832498 0.00073 0.51944 0.47984 + 1 9 2375571.0 4.2 0.00000 446.54104 0.00000 0.00022358265860 0.00073 0.51944 0.47984 + 1 10 2405853.4 4.2 0.00000 165.51235 155.60514 0.00016055875008 0.00000 0.51543 0.48457 + 1 11 2405853.4 4.2 0.00000 0.10570 0.09938 0.00000010253868 0.00000 0.51543 0.48457 + 1 12 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000028 0.00000 0.00000 0.99999 + 1 13 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 14 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 15 2426519.9 4.1 0.00000 0.00000 0.00000 0.00000000000009 0.00000 0.00000 0.99999 + 1 16 2427972.0 4.1 0.00000 7.46967 7.40916 0.00000745051304 0.00149 0.50129 0.49722 + 1 17 2427972.0 4.1 0.00000 0.00007 0.00007 0.00000000006869 0.00149 0.50129 0.49722 + 1 18 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000005 0.99999 0.00000 0.00001 + 1 19 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 20 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 21 2451799.4 4.1 0.00000 0.00000 0.00000 0.00000000000015 0.99999 0.00000 0.00001 + 1 22 2464053.2 4.1 0.00000 0.00000 0.00000 0.00000000000004 0.83579 0.00000 0.16421 + 1 23 2464053.2 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 24 2464053.2 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 25 2464053.2 4.1 0.00000 0.00000 0.00000 0.00000000000013 0.83561 0.00000 0.16439 + 1 26 2464425.2 4.1 0.00000 0.00000 0.00000 0.00000000000017 0.01255 0.00000 0.98745 + 1 27 2464425.2 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 28 2464425.2 4.1 0.00000 0.00000 0.00000 0.00000000000000 0.00000 0.00000 0.00000 + 1 29 2464425.2 4.1 0.00000 0.00000 0.00000 0.00000000000039 0.01346 0.00000 0.98654 + +Done + + +Timings within the ROCIS_SOC part: + calculation preparation: 0.003 Sec. ( 0.1%) + SOC integral transformation: 3.466 Sec. ( 97.8%) + SOC calculation: 0.058 Sec. ( 1.6%) + Density formation: 0.018 Sec. ( 0.5%) + TOTAL ROCIS SOC TIME: 3.545 Sec. (100.0%) + + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.732339448745 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_rocis.gbw +Electron density file ... dvb_rocis.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153862 0.023555 0.020428 +Rotational constants in MHz : 4612.665232 706.155435 612.402415 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000001 0.000000 -0.000000 +x,y,z [Debye]: 0.000004 0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 97.267 sec (= 1.621 min) +GTO integral calculation ... 0.661 sec (= 0.011 min) 0.7 % +SCF iterations ... 87.235 sec (= 1.454 min) 89.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 37 seconds 622 msec diff --git a/ORCA/ORCA4.1/dvb_sp.inp b/ORCA/ORCA4.1/dvb_sp.inp new file mode 100644 index 0000000..0e21dd8 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_sp.inp @@ -0,0 +1,34 @@ +! rks b3lyp sto-3g usesym + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_sp.out b/ORCA/ORCA4.1/dvb_sp.out new file mode 100644 index 0000000..7a0eb9c --- /dev/null +++ b/ORCA/ORCA4.1/dvb_sp.out @@ -0,0 +1,3003 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_sp.inp +| 1> ! rks b3lyp sto-3g usesym +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> print[ p_overlap ] 1 +| 8> end +| 9> +| 10> * xyz 0 1 +| 11> C -1.4152533224 0.2302217854 0.0000000000 +| 12> C 1.4152533224 -0.2302217854 0.0000000000 +| 13> C -0.4951331558 1.3144608674 0.0000000000 +| 14> C 0.4951331558 -1.3144608674 0.0000000000 +| 15> C 0.8894090436 1.0909493743 0.0000000000 +| 16> C -0.8894090436 -1.0909493743 0.0000000000 +| 17> H -0.8795511985 2.3437343748 0.0000000000 +| 18> H 0.8795511985 -2.3437343748 0.0000000000 +| 19> H 1.5779041557 1.9450061275 0.0000000000 +| 20> H -1.5779041557 -1.9450061275 0.0000000000 +| 21> C 2.8845844962 -0.5210893778 0.0000000000 +| 22> C -2.8845844962 0.5210893778 0.0000000000 +| 23> H 3.1403356810 -1.5919605685 0.0000000000 +| 24> H -3.1403356810 1.5919605685 0.0000000000 +| 25> C 3.8800428103 0.3822535424 0.0000000000 +| 26> C -3.8800428103 -0.3822535424 0.0000000000 +| 27> H 3.6946765858 1.4624389570 0.0000000000 +| 28> H -3.6946765858 -1.4624389570 0.0000000000 +| 29> H 4.9316453546 0.0711049543 0.0000000000 +| 30> H -4.9316453546 -0.0711049543 0.0000000000 +| 31> * +| 32> %pal +| 33> nprocs 4 +| 34> end +| 35> +| 36> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_sp.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_sp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.002 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 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0.035577 + 22 0.000000 0.000000 0.023119 0.000000 0.000000 0.000000 + 23 0.003188 0.072046 0.000000 -0.079295 -0.058460 -0.030349 + 24 0.001820 0.041125 0.000000 -0.058460 -0.010251 0.050623 + 25 0.000001 0.035577 0.000000 -0.030349 0.050623 0.000000 + 26 0.035577 0.353743 0.000000 -0.195337 0.325834 0.001566 + 27 0.000000 0.000000 0.204675 0.000000 0.000000 0.000000 + 28 0.030349 0.195337 0.000000 0.064143 0.234414 -0.003188 + 29 -0.050623 -0.325834 0.000000 0.234414 -0.186341 -0.001820 + 30 0.005093 0.093008 0.000000 -0.010484 -0.120229 0.000080 + 31 0.000080 0.005902 0.000000 -0.007646 0.006201 0.005093 + 32 0.000079 0.005884 0.000000 -0.007624 -0.006185 0.005080 + 33 0.005080 0.092845 0.000000 -0.010425 0.120049 0.000079 + 34 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 35 0.000000 0.000260 0.000000 -0.000575 0.000007 0.029550 + 36 0.000000 0.000000 0.000083 0.000000 0.000000 0.000000 + 37 0.000000 0.000575 0.000000 -0.001207 0.000015 0.049261 + 38 -0.000000 -0.000007 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0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.121 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619951972 Eh + Energy Change : -381.997619951972 Eh + MAX-DP : 0.042342933710 + RMS-DP : 0.003173453043 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218578059 Eh + Energy Change : -0.020598626087 Eh + MAX-DP : 0.033285425295 + RMS-DP : 0.002506839235 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550226648 Eh + Energy Change : -0.011331648589 Eh + MAX-DP : 0.065303228262 + RMS-DP : 0.004968923608 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615054 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119511193 Eh + Energy Change : -0.017569284546 Eh + MAX-DP : 0.022074655270 + RMS-DP : 0.001613364856 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200469 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575633180 Eh + Energy Change : -0.002456121986 Eh + MAX-DP : 0.005535724845 + RMS-DP : 0.000389105000 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131409 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694504729 Eh + Energy Change : -0.000118871550 Eh + MAX-DP : 0.000973742467 + RMS-DP : 0.000076250254 + Orbital gradient : 0.000380605826 + Orbital Rotation : 0.000380605826 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665121 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701305950 Eh + Energy Change : -0.000006801221 Eh + MAX-DP : 0.000886957115 + RMS-DP : 0.000047907994 + Orbital gradient : 0.000224537467 + Orbital Rotation : 0.000899180113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719970 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701433236 Eh + Energy Change : -0.000000127285 Eh + MAX-DP : 0.000638200789 + RMS-DP : 0.000027655444 + Orbital gradient : 0.000167855092 + Orbital Rotation : 0.000354419113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701902723 Eh + Energy Change : -0.000000469487 Eh + MAX-DP : 0.000205552646 + RMS-DP : 0.000013838800 + Orbital gradient : 0.000054580198 + Orbital Rotation : 0.000118663483 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.4 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.8 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077811 electrons +E(X) : -43.808373149417 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672974 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9948e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_sp.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_sp.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 2.5536 4-Au + 37 0.0000 0.114445 3.1142 4-Bg + 38 0.0000 0.185911 5.0589 5-Au + 39 0.0000 0.276036 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+ 19H 1s 0.324116 -0.475208 0.248148 0.356237 -0.064036 -0.004306 + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.089958 0.015074 -0.016612 0.020053 -0.004990 -0.044158 + 0C 2s -0.608975 -0.090442 0.106023 -0.141416 0.033398 0.328557 + 0C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 0C 1px -0.016886 -0.379139 0.355138 0.059305 0.066046 -0.675653 + 0C 1py -0.217826 0.057057 0.193037 0.470891 -0.701319 0.051906 + 1C 1s -0.089958 0.015074 -0.016612 -0.020053 -0.004990 0.044158 + 1C 2s 0.608975 -0.090442 0.106023 0.141416 0.033398 -0.328557 + 1C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 1C 1px -0.016886 0.379139 -0.355138 0.059305 -0.066046 -0.675653 + 1C 1py -0.217826 -0.057057 -0.193037 0.470891 0.701319 0.051906 + 2C 1s 0.007323 0.027272 0.019053 -0.046106 0.007463 0.051957 + 2C 2s -0.063822 -0.191286 -0.137369 0.333564 -0.051911 -0.376788 + 2C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 2C 1px 0.045649 0.420286 0.367918 0.094732 -0.487248 0.331591 + 2C 1py 0.262512 -0.187679 0.174662 0.213137 -0.324446 -0.520734 + 3C 1s -0.007323 0.027272 0.019053 0.046106 0.007463 -0.051957 + 3C 2s 0.063822 -0.191286 -0.137369 -0.333564 -0.051911 0.376788 + 3C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 3C 1px 0.045649 -0.420286 -0.367918 0.094732 0.487248 0.331591 + 3C 1py 0.262512 0.187679 -0.174662 0.213137 0.324446 -0.520734 + 4C 1s 0.035163 -0.031813 -0.016558 -0.020786 -0.007595 -0.056741 + 4C 2s -0.232139 0.218869 0.120003 0.155163 0.051520 0.413741 + 4C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 4C 1px 0.243872 0.329667 0.439083 -0.218830 -0.477453 0.308304 + 4C 1py -0.330488 -0.120262 0.095984 0.010737 0.362215 0.555146 + 5C 1s -0.035163 -0.031813 -0.016558 0.020786 -0.007595 0.056741 + 5C 2s 0.232139 0.218869 0.120003 -0.155163 0.051520 -0.413741 + 5C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 5C 1px 0.243872 -0.329667 -0.439083 -0.218830 0.477453 0.308304 + 5C 1py -0.330488 0.120262 -0.095984 0.010737 -0.362215 0.555146 + 6H 1s 0.140906 -0.209556 0.041682 -0.020932 -0.007351 -0.269639 + 7H 1s -0.140906 -0.209556 0.041682 0.020932 -0.007351 0.269639 + 8H 1s 0.002128 -0.057208 0.196177 -0.104543 0.039207 0.277875 + 9H 1s -0.002128 -0.057208 0.196177 0.104543 0.039207 -0.277875 + 10C 1s -0.023247 -0.041179 -0.041820 -0.061513 -0.027358 0.012747 + 10C 2s 0.178792 0.285862 0.327786 0.466392 0.217404 -0.078484 + 10C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 10C 1px -0.525480 0.260344 -0.636001 -0.358037 -0.243814 -0.359171 + 10C 1py 0.226378 -0.513421 -0.218850 -0.676392 -0.476488 -0.038081 + 11C 1s 0.023247 -0.041179 -0.041820 0.061513 -0.027358 -0.012747 + 11C 2s -0.178792 0.285862 0.327786 -0.466392 0.217404 0.078484 + 11C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 11C 1px -0.525480 -0.260344 0.636001 -0.358037 0.243814 -0.359171 + 11C 1py 0.226378 0.513421 0.218850 -0.676392 0.476488 -0.038081 + 12H 1s -0.350379 0.314720 -0.147474 0.170984 0.157508 -0.048116 + 13H 1s 0.350379 0.314720 -0.147474 -0.170984 0.157508 0.048116 + 14C 1s 0.018568 0.031377 0.049033 0.071309 0.041650 0.009594 + 14C 2s -0.131759 -0.227445 -0.366744 -0.538034 -0.325573 -0.081838 + 14C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 14C 1px 0.320976 -0.555354 -0.100654 -0.467918 -0.273216 0.034397 + 14C 1py -0.482283 0.078871 -0.605308 -0.478067 -0.304100 -0.216305 + 15C 1s -0.018568 0.031377 0.049033 -0.071309 0.041650 -0.009594 + 15C 2s 0.131759 -0.227445 -0.366744 0.538034 -0.325573 0.081838 + 15C 1pz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 + 15C 1px 0.320976 0.555354 0.100654 -0.467918 0.273216 0.034397 + 15C 1py -0.482283 -0.078871 0.605308 -0.478067 0.304100 -0.216305 + 16H 1s -0.362882 0.289154 -0.262932 -0.009827 -0.032400 -0.137205 + 17H 1s 0.362882 0.289154 -0.262932 0.009827 -0.032400 0.137205 + 18H 1s 0.338924 -0.330795 0.115970 -0.093374 -0.047917 0.064768 + 19H 1s -0.338924 -0.330795 0.115970 0.093374 -0.047917 -0.064768 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9779 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9779 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01614 -10.01609 -10.00407 -10.00407 -10.00303 -10.00302 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 3 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 4 C s 0.0 0.0 0.0 0.0 29.4 30.3 + 5 C s 0.0 0.0 0.0 0.0 29.4 30.3 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00238 -10.00224 -9.98841 -9.98841 -0.80588 -0.75029 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71419 -0.69628 -0.66367 -0.58491 -0.55554 -0.52782 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 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+10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58007 0.60208 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.2 7.3 2.0 4.2 0.2 0.0 +19 H s 3.2 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.481 sec +Sum of individual times .... 6.114 sec ( 94.3%) + +Fock matrix formation .... 4.984 sec ( 76.9%) + XC integration .... 0.698 sec ( 14.0% of F) + Basis function eval. .... 0.350 sec ( 50.0% of XC) + Density eval. .... 0.082 sec ( 11.7% of XC) + XC-Functional eval. .... 0.076 sec ( 10.9% of XC) + XC-Potential eval. .... 0.068 sec ( 9.8% of XC) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.032 sec ( 0.5%) +Initial guess .... 0.196 sec ( 3.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) +Grid generation .... 0.894 sec ( 13.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758039645 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_sp.gbw +Electron density file ... dvb_sp.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 7.692 sec (= 0.128 min) +GTO integral calculation ... 0.683 sec (= 0.011 min) 8.9 % +SCF iterations ... 7.009 sec (= 0.117 min) 91.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 8 seconds 37 msec diff --git a/ORCA/ORCA4.1/dvb_sp_un.inp b/ORCA/ORCA4.1/dvb_sp_un.inp new file mode 100644 index 0000000..f026aa8 --- /dev/null +++ b/ORCA/ORCA4.1/dvb_sp_un.inp @@ -0,0 +1,34 @@ +! uks b3lyp sto-3g usesym + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 1 2 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_sp_un.out b/ORCA/ORCA4.1/dvb_sp_un.out new file mode 100644 index 0000000..fa8e09b --- /dev/null +++ b/ORCA/ORCA4.1/dvb_sp_un.out @@ -0,0 +1,4280 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_sp_un.inp +| 1> ! uks b3lyp sto-3g usesym +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> print[ p_overlap ] 1 +| 8> end +| 9> +| 10> * xyz 1 2 +| 11> C -1.4152533224 0.2302217854 0.0000000000 +| 12> C 1.4152533224 -0.2302217854 0.0000000000 +| 13> C -0.4951331558 1.3144608674 0.0000000000 +| 14> C 0.4951331558 -1.3144608674 0.0000000000 +| 15> C 0.8894090436 1.0909493743 0.0000000000 +| 16> C -0.8894090436 -1.0909493743 0.0000000000 +| 17> H -0.8795511985 2.3437343748 0.0000000000 +| 18> H 0.8795511985 -2.3437343748 0.0000000000 +| 19> H 1.5779041557 1.9450061275 0.0000000000 +| 20> H -1.5779041557 -1.9450061275 0.0000000000 +| 21> C 2.8845844962 -0.5210893778 0.0000000000 +| 22> C -2.8845844962 0.5210893778 0.0000000000 +| 23> H 3.1403356810 -1.5919605685 0.0000000000 +| 24> H -3.1403356810 1.5919605685 0.0000000000 +| 25> C 3.8800428103 0.3822535424 0.0000000000 +| 26> C -3.8800428103 -0.3822535424 0.0000000000 +| 27> H 3.6946765858 1.4624389570 0.0000000000 +| 28> H -3.6946765858 -1.4624389570 0.0000000000 +| 29> H 4.9316453546 0.0711049543 0.0000000000 +| 30> H -4.9316453546 -0.0711049543 0.0000000000 +| 31> * +| 32> %pal +| 33> nprocs 4 +| 34> end +| 35> +| 36> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_sp_un.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_sp_un + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 1 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 69 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.002 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 0.000000 -0.000826 0.000000 1.000000 + 6 0.000303 0.021870 0.000000 -0.035735 0.000000 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+------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.133 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 2-Bg +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +Irrep occupations for operator 1 + Ag - 15 + Bg - 2 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.4 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.802867955625 Eh + Energy Change : -381.802867955625 Eh + MAX-DP : 0.013395195318 + RMS-DP : 0.001076806099 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99642394 (UP= 34.99788397 DN= 33.99853997) + Exchange : -43.49874459 + Correlation : -2.68323352 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -381.812319176285 Eh + Energy Change : -0.009451220660 Eh + MAX-DP : 0.011042533632 + RMS-DP : 0.000821245661 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99663555 (UP= 34.99797936 DN= 33.99865619) + Exchange : -43.48185427 + Correlation : -2.68125907 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -381.817078858219 Eh + Energy Change : -0.004759681934 Eh + MAX-DP : 0.022087411634 + RMS-DP : 0.001572418114 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99680591 (UP= 34.99805292 DN= 33.99875298) + Exchange : -43.46921528 + Correlation : -2.67967860 + DIIS-Error : 0.014517102928 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -381.824537073416 Eh + Energy Change : -0.007458215197 Eh + MAX-DP : 0.010525482733 + RMS-DP : 0.000637399304 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99713504 (UP= 34.99818527 DN= 33.99894978) + Exchange : -43.44699309 + Correlation : -2.67641278 + DIIS-Error : 0.010794760542 + DIIS coefficients: + 0.43959 0.56041 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -381.826161289223 Eh + Energy Change : -0.001624215807 Eh + MAX-DP : 0.005121262349 + RMS-DP : 0.000223786582 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99702666 (UP= 34.99812924 DN= 33.99889742) + Exchange : -43.45531847 + Correlation : -2.67712289 + DIIS-Error : 0.002587989626 + DIIS coefficients: + 0.12690 0.06513 0.80798 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -381.826373011781 Eh + Energy Change : -0.000211722558 Eh + MAX-DP : 0.009977180399 + RMS-DP : 0.000310011669 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700433 (UP= 34.99811310 DN= 33.99889123) + Exchange : -43.45849248 + Correlation : -2.67731465 + DIIS-Error : 0.000762580241 + DIIS coefficients: + 0.00832 -0.01753 0.01810 0.99111 + + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -381.826559429197 Eh + Energy Change : -0.000186417416 Eh + MAX-DP : 0.003565499752 + RMS-DP : 0.000127332395 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99699790 (UP= 34.99810059 DN= 33.99889730) + Exchange : -43.45953156 + Correlation : -2.67719321 + DIIS-Error : 0.000683403928 + DIIS coefficients: + -0.00341 -0.00190 -0.08578 0.46706 0.62403 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -381.826611966620 Eh + Energy Change : -0.000052537423 Eh + MAX-DP : 0.006202005779 + RMS-DP : 0.000198632005 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700018 (UP= 34.99809766 DN= 33.99890252) + Exchange : -43.45977894 + Correlation : -2.67711524 + DIIS-Error : 0.000283554135 + DIIS coefficients: + 1.15828 0.01428 -0.03964 -0.23919 0.10627 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -381.826660909600 Eh + Energy Change : -0.000048942981 Eh + MAX-DP : 0.003616720757 + RMS-DP : 0.000120184162 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700153 (UP= 34.99809202 DN= 33.99890951) + Exchange : -43.46033263 + Correlation : -2.67700336 + DIIS-Error : 0.000173751600 + DIIS coefficients: + 0.35395 1.05879 0.00826 -0.12350 -0.29751 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -381.826672697305 Eh + Energy Change : -0.000011787705 Eh + MAX-DP : 0.000607505135 + RMS-DP : 0.000021437061 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700276 (UP= 34.99808860 DN= 33.99891417) + Exchange : -43.46065012 + Correlation : -2.67692942 + DIIS-Error : 0.000088864586 + DIIS coefficients: + 0.09282 0.46978 0.62524 -0.03615 -0.15169 + + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.4 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.8 sec +Final integration ... done ( 0.3 sec) +Change in XC energy ... -0.000957169 +Integrated number of electrons ... 68.999946034 +Previous integrated no of electrons ... 68.997002825 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -381.82763056 Eh -10390.05805 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.76460843 Eh -22524.62012 eV +One Electron Energy: -1386.62712642 Eh -37732.04237 eV +Two Electron Energy: 558.86251799 Eh 15207.42224 eV + +Virial components: +Potential Energy : -756.71467186 Eh -20591.25306 eV +Kinetic Energy : 374.88704130 Eh 10201.19501 eV +Virial Ratio : 2.01851381 + + +DFT components: +N(Alpha) : 34.999971838514 electrons +N(Beta) : 33.999974194988 electrons +N(Total) : 68.999946033502 electrons +E(X) : -43.461685561527 Eh +E(C) : -2.676885498358 Eh +E(XC) : -46.138571059885 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9590e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 6.6549e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 2.2466e-05 Tolerance : 1.0000e-06 + Last DIIS Error ... 5.0543e-05 Tolerance : 1.0000e-06 + + **** THE GBW FILE WAS UPDATED (dvb_sp_un.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp_un.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_sp_un.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 0.777724 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.027724 + +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) Irrep + 0 1.0000 -10.249527 -278.9038 1-Bu + 1 1.0000 -10.249477 -278.9024 1-Ag + 2 1.0000 -10.215645 -277.9818 2-Bu + 3 1.0000 -10.215603 -277.9807 2-Ag + 4 1.0000 -10.214100 -277.9398 3-Bu + 5 1.0000 -10.214003 -277.9372 3-Ag + 6 1.0000 -10.213656 -277.9277 4-Bu + 7 1.0000 -10.213652 -277.9276 4-Ag + 8 1.0000 -10.211543 -277.8702 5-Bu + 9 1.0000 -10.211543 -277.8702 5-Ag + 10 1.0000 -1.017165 -27.6785 6-Ag + 11 1.0000 -0.958294 -26.0765 6-Bu + 12 1.0000 -0.917955 -24.9788 7-Ag + 13 1.0000 -0.895559 -24.3694 7-Bu + 14 1.0000 -0.873086 -23.7579 8-Bu + 15 1.0000 -0.783503 -21.3202 8-Ag + 16 1.0000 -0.756229 -20.5780 9-Ag + 17 1.0000 -0.718903 -19.5623 9-Bu + 18 1.0000 -0.699968 -19.0471 10-Ag + 19 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0.213615 -0.060746 + 10C 1pz 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 10C 1px 0.511091 -0.200346 -0.647153 0.352148 -0.247037 -0.371750 + 10C 1py -0.242083 0.533678 -0.168158 0.683378 -0.483584 -0.042514 + 11C 1s -0.031891 0.036438 -0.041594 -0.059891 -0.026585 -0.010380 + 11C 2s 0.234986 -0.260195 0.325222 0.456938 0.213615 0.060746 + 11C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 11C 1px 0.511091 0.200346 0.647153 0.352148 0.247037 -0.371750 + 11C 1py -0.242083 -0.533678 0.168158 0.683378 0.483584 -0.042514 + 12H 1s 0.391252 -0.331030 -0.187469 -0.186749 0.167781 -0.056249 + 13H 1s -0.391252 -0.331030 -0.187469 0.186749 0.167781 0.056249 + 14C 1s -0.020755 -0.031291 0.045963 -0.070461 0.041514 0.010634 + 14C 2s 0.144775 0.230882 -0.344007 0.532092 -0.324679 -0.089688 + 14C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 14C 1px -0.338864 0.574652 -0.047986 0.478367 -0.279577 0.035044 + 14C 1py 0.501495 -0.047122 -0.621320 0.474122 -0.310010 -0.238015 + 15C 1s 0.020755 -0.031291 0.045963 0.070461 0.041514 -0.010634 + 15C 2s -0.144775 0.230882 -0.344007 -0.532092 -0.324679 0.089688 + 15C 1pz -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 + 15C 1px -0.338864 -0.574652 0.047986 0.478367 0.279577 0.035044 + 15C 1py 0.501495 0.047122 0.621320 0.474122 0.310010 -0.238015 + 16H 1s 0.384722 -0.277615 -0.302033 0.005312 -0.036020 -0.153194 + 17H 1s -0.384722 -0.277615 -0.302033 -0.005312 -0.036020 0.153194 + 18H 1s -0.372041 0.353245 0.152579 0.106139 -0.053368 0.072272 + 19H 1s 0.372041 0.353245 0.152579 -0.106139 -0.053368 -0.072272 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : 0.055876 0.213562 + 1 C : 0.055876 0.213562 + 2 C : -0.038304 0.017217 + 3 C : -0.038304 0.017217 + 4 C : -0.040330 0.027392 + 5 C : -0.040330 0.027392 + 6 H : 0.126958 -0.001184 + 7 H : 0.126958 -0.001184 + 8 H : 0.122901 -0.001637 + 9 H : 0.122901 -0.001637 + 10 C : -0.040040 -0.055494 + 11 C : -0.040040 -0.055494 + 12 H : 0.124268 0.001895 + 13 H : 0.124268 0.001895 + 14 C : -0.076120 0.327415 + 15 C : -0.076120 0.327415 + 16 H : 0.123399 -0.014383 + 17 H : 0.123399 -0.014383 + 18 H : 0.141392 -0.014784 + 19 H : 0.141392 -0.014784 +Sum of atomic charges : 1.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.153889 s : 3.153889 + pz : 0.875835 p : 2.790235 + px : 0.953831 + py : 0.960568 + 1 C s : 3.153889 s : 3.153889 + pz : 0.875835 p : 2.790235 + px : 0.953831 + py : 0.960568 + 2 C s : 3.158587 s : 3.158587 + pz : 0.933682 p : 2.879717 + px : 0.960647 + py : 0.985388 + 3 C s : 3.158587 s : 3.158587 + pz : 0.933682 p : 2.879717 + px : 0.960647 + py : 0.985388 + 4 C s : 3.156475 s : 3.156475 + pz : 0.934925 p : 2.883855 + px : 0.962467 + py : 0.986463 + 5 C s : 3.156475 s : 3.156475 + pz : 0.934925 p : 2.883855 + px : 0.962467 + py : 0.986463 + 6 H s : 0.873042 s : 0.873042 + 7 H s : 0.873042 s : 0.873042 + 8 H s : 0.877099 s : 0.877099 + 9 H s : 0.877099 s : 0.877099 + 10 C s : 3.159155 s : 3.159155 + pz : 0.938284 p : 2.880885 + px : 0.923944 + py : 1.018658 + 11 C s : 3.159155 s : 3.159155 + pz : 0.938284 p : 2.880885 + px : 0.923944 + py : 1.018658 + 12 H s : 0.875732 s : 0.875732 + 13 H s : 0.875732 s : 0.875732 + 14 C s : 3.201562 s : 3.201562 + pz : 0.817274 p : 2.874558 + px : 1.041525 + py : 1.015759 + 15 C s : 3.201562 s : 3.201562 + pz : 0.817274 p : 2.874558 + px : 1.041525 + py : 1.015759 + 16 H s : 0.876601 s : 0.876601 + 17 H s : 0.876601 s : 0.876601 + 18 H s : 0.858608 s : 0.858608 + 19 H s : 0.858608 s : 0.858608 + +SPIN + 0 C s : 0.013680 s : 0.013680 + pz : 0.188991 p : 0.199882 + px : 0.006850 + py : 0.004041 + 1 C s : 0.013680 s : 0.013680 + pz : 0.188991 p : 0.199882 + px : 0.006850 + py : 0.004041 + 2 C s : -0.001239 s : -0.001239 + pz : 0.023769 p : 0.018457 + px : -0.001672 + py : -0.003641 + 3 C s : -0.001239 s : -0.001239 + pz : 0.023769 p : 0.018457 + px : -0.001672 + py : -0.003641 + 4 C s : -0.000416 s : -0.000416 + pz : 0.032271 p : 0.027808 + px : -0.001180 + py : -0.003283 + 5 C s : -0.000416 s : -0.000416 + pz : 0.032271 p : 0.027808 + px : -0.001180 + py : -0.003283 + 6 H s : -0.001184 s : -0.001184 + 7 H s : -0.001184 s : -0.001184 + 8 H s : -0.001637 s : -0.001637 + 9 H s : -0.001637 s : -0.001637 + 10 C s : -0.008844 s : -0.008844 + pz : -0.030511 p : -0.046650 + px : -0.009490 + py : -0.006650 + 11 C s : -0.008844 s : -0.008844 + pz : -0.030511 p : -0.046650 + px : -0.009490 + py : -0.006650 + 12 H s : 0.001895 s : 0.001895 + 13 H s : 0.001895 s : 0.001895 + 14 C s : 0.021997 s : 0.021997 + pz : 0.285479 p : 0.305418 + px : 0.010205 + py : 0.009733 + 15 C s : 0.021997 s : 0.021997 + pz : 0.285479 p : 0.305418 + px : 0.010205 + py : 0.009733 + 16 H s : -0.014383 s : -0.014383 + 17 H s : -0.014383 s : -0.014383 + 18 H s : -0.014784 s : -0.014784 + 19 H s : -0.014784 s : -0.014784 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9330 B( 0-C , 3-C ) : -0.0526 B( 0-C , 4-C ) : -0.0527 +B( 0-C , 5-C ) : 0.9284 B( 0-C , 11-C ) : 0.8562 B( 0-C , 13-H ) : -0.0505 +B( 1-C , 2-C ) : -0.0526 B( 1-C , 3-C ) : 0.9330 B( 1-C , 4-C ) : 0.9284 +B( 1-C , 5-C ) : -0.0527 B( 1-C , 10-C ) : 0.8562 B( 1-C , 12-H ) : -0.0505 +B( 2-C , 4-C ) : 1.0383 B( 2-C , 5-C ) : -0.0657 B( 2-C , 6-H ) : 0.7780 +B( 2-C , 11-C ) : -0.0556 B( 3-C , 4-C ) : -0.0657 B( 3-C , 5-C ) : 1.0383 +B( 3-C , 7-H ) : 0.7780 B( 3-C , 10-C ) : -0.0556 B( 4-C , 8-H ) : 0.7780 +B( 5-C , 9-H ) : 0.7780 B( 10-C , 12-H ) : 0.7750 B( 10-C , 14-C ) : 1.1079 +B( 11-C , 13-H ) : 0.7750 B( 11-C , 15-C ) : 1.1079 B( 12-H , 14-C ) : -0.0541 +B( 13-H , 15-C ) : -0.0541 B( 14-C , 16-H ) : 0.7675 B( 14-C , 18-H ) : 0.7734 +B( 15-C , 17-H ) : 0.7675 B( 15-C , 19-H ) : 0.7734 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.079911 0.203703 + 1 C : 0.079911 0.203703 + 2 C : -0.000305 0.020454 + 3 C : -0.000305 0.020454 + 4 C : -0.001828 0.029925 + 5 C : -0.001828 0.029925 + 6 H : 0.079889 -0.000878 + 7 H : 0.079889 -0.000878 + 8 H : 0.077144 -0.001203 + 9 H : 0.077144 -0.001203 + 10 C : 0.001786 -0.044233 + 11 C : 0.001786 -0.044233 + 12 H : 0.077293 0.001435 + 13 H : 0.077293 0.001435 + 14 C : 0.014943 0.312033 + 15 C : 0.014943 0.312033 + 16 H : 0.078735 -0.010444 + 17 H : 0.078735 -0.010444 + 18 H : 0.092431 -0.010790 + 19 H : 0.092431 -0.010790 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 3.044038 s : 3.044038 + pz : 0.873103 p : 2.876050 + px : 0.994527 + py : 1.008420 + 1 C s : 3.044038 s : 3.044038 + pz : 0.873103 p : 2.876050 + px : 0.994527 + py : 1.008420 + 2 C s : 3.036877 s : 3.036877 + pz : 0.934857 p : 2.963428 + px : 1.009459 + py : 1.019112 + 3 C s : 3.036877 s : 3.036877 + pz : 0.934857 p : 2.963428 + px : 1.009459 + py : 1.019112 + 4 C s : 3.034690 s : 3.034690 + pz : 0.935878 p : 2.967138 + px : 1.010659 + py : 1.020601 + 5 C s : 3.034690 s : 3.034690 + pz : 0.935878 p : 2.967138 + px : 1.010659 + py : 1.020601 + 6 H s : 0.920111 s : 0.920111 + 7 H s : 0.920111 s : 0.920111 + 8 H s : 0.922856 s : 0.922856 + 9 H s : 0.922856 s : 0.922856 + 10 C s : 3.037030 s : 3.037030 + pz : 0.938144 p : 2.961185 + px : 0.973944 + py : 1.049097 + 11 C s : 3.037030 s : 3.037030 + pz : 0.938144 p : 2.961185 + px : 0.973944 + py : 1.049097 + 12 H s : 0.922707 s : 0.922707 + 13 H s : 0.922707 s : 0.922707 + 14 C s : 3.053896 s : 3.053896 + pz : 0.818018 p : 2.931160 + px : 1.064249 + py : 1.048893 + 15 C s : 3.053896 s : 3.053896 + pz : 0.818018 p : 2.931160 + px : 1.064249 + py : 1.048893 + 16 H s : 0.921265 s : 0.921265 + 17 H s : 0.921265 s : 0.921265 + 18 H s : 0.907569 s : 0.907569 + 19 H s : 0.907569 s : 0.907569 + +SPIN + 0 C s : 0.008855 s : 0.008855 + pz : 0.186427 p : 0.194848 + px : 0.005325 + py : 0.003095 + 1 C s : 0.008855 s : 0.008855 + pz : 0.186427 p : 0.194848 + px : 0.005325 + py : 0.003095 + 2 C s : -0.000617 s : -0.000617 + pz : 0.024831 p : 0.021070 + px : -0.001175 + py : -0.002585 + 3 C s : -0.000617 s : -0.000617 + pz : 0.024831 p : 0.021070 + px : -0.001175 + py : -0.002585 + 4 C s : -0.000108 s : -0.000108 + pz : 0.033171 p : 0.030033 + px : -0.000825 + py : -0.002314 + 5 C s : -0.000108 s : -0.000108 + pz : 0.033171 p : 0.030033 + px : -0.000825 + py : -0.002314 + 6 H s : -0.000878 s : -0.000878 + 7 H s : -0.000878 s : -0.000878 + 8 H s : -0.001203 s : -0.001203 + 9 H s : -0.001203 s : -0.001203 + 10 C s : -0.005197 s : -0.005197 + pz : -0.027433 p : -0.039036 + px : -0.006989 + py : -0.004614 + 11 C s : -0.005197 s : -0.005197 + pz : -0.027433 p : -0.039036 + px : -0.006989 + py : -0.004614 + 12 H s : 0.001435 s : 0.001435 + 13 H s : 0.001435 s : 0.001435 + 14 C s : 0.013791 s : 0.013791 + pz : 0.283004 p : 0.298242 + px : 0.007839 + py : 0.007399 + 15 C s : 0.013791 s : 0.013791 + pz : 0.283004 p : 0.298242 + px : 0.007839 + py : 0.007399 + 16 H s : -0.010444 s : -0.010444 + 17 H s : -0.010444 s : -0.010444 + 18 H s : -0.010790 s : -0.010790 + 19 H s : -0.010790 s : -0.010790 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 2-C ) : 1.2683 B( 0-C , 5-C ) : 1.2662 B( 0-C , 11-C ) : 1.1707 +B( 1-C , 3-C ) : 1.2683 B( 1-C , 4-C ) : 1.2662 B( 1-C , 10-C ) : 1.1707 +B( 2-C , 3-C ) : 0.0679 B( 2-C , 4-C ) : 1.5615 B( 2-C , 6-H ) : 0.9696 +B( 3-C , 5-C ) : 1.5615 B( 3-C , 7-H ) : 0.9696 B( 4-C , 5-C ) : 0.0683 +B( 4-C , 8-H ) : 0.9678 B( 5-C , 9-H ) : 0.9678 B( 10-C , 12-H ) : 0.9671 +B( 10-C , 14-C ) : 1.7037 B( 11-C , 13-H ) : 0.9671 B( 11-C , 15-C ) : 1.7037 +B( 14-C , 16-H ) : 0.9735 B( 14-C , 18-H ) : 0.9745 B( 15-C , 17-H ) : 0.9735 +B( 15-C , 19-H ) : 0.9745 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% +SPIN UP + 0 1 2 3 4 5 + -10.24953 -10.24948 -10.21565 -10.21560 -10.21410 -10.21400 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.9 49.9 0.0 0.0 0.0 0.0 + 1 C s 49.9 49.9 0.0 0.0 0.0 0.0 + 2 C s 0.0 0.0 2.2 3.0 47.7 46.6 + 3 C s 0.0 0.0 2.2 3.0 47.7 46.6 + 4 C s 0.0 0.0 47.7 47.0 2.2 2.9 + 5 C s 0.0 0.0 47.7 47.0 2.2 2.9 +10 C s 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 0.0 0.4 + + 6 7 8 9 10 11 + -10.21366 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0.0 +14 C py 2.0 0.0 0.0 0.0 0.0 0.0 +15 C pz 0.0 8.0 0.0 17.7 16.7 19.2 +15 C px 1.1 0.0 0.0 0.0 0.0 0.0 +15 C py 2.0 0.0 0.0 0.0 0.0 0.0 +16 H s 2.2 0.0 0.0 0.0 0.0 0.0 +17 H s 2.2 0.0 0.0 0.0 0.0 0.0 +18 H s 1.6 0.0 0.0 0.0 0.0 0.0 +19 H s 1.6 0.0 0.0 0.0 0.0 0.0 + + 36 37 38 39 40 41 + -0.09968 -0.06989 -0.00445 0.07996 0.14580 0.15445 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 5.7 1.8 + 0 C pz 0.1 0.1 15.3 17.4 0.0 0.0 + 0 C px 0.0 0.0 0.0 0.0 4.0 3.0 + 0 C py 0.0 0.0 0.0 0.0 0.1 3.1 + 1 C s 0.0 0.0 0.0 0.0 5.7 1.8 + 1 C pz 0.1 0.1 15.3 17.4 0.0 0.0 + 1 C px 0.0 0.0 0.0 0.0 4.0 3.0 + 1 C py 0.0 0.0 0.0 0.0 0.1 3.1 + 2 C s 0.0 0.0 0.0 0.0 0.7 0.1 + 2 C pz 26.6 4.5 1.6 12.7 0.0 0.0 + 2 C px 0.0 0.0 0.0 0.0 0.2 0.4 + 2 C py 0.0 0.0 0.0 0.0 3.2 4.6 + 3 C s 0.0 0.0 0.0 0.0 0.7 0.1 + 3 C pz 26.6 4.5 1.6 12.7 0.0 0.0 + 3 C px 0.0 0.0 0.0 0.0 0.2 0.4 + 3 C py 0.0 0.0 0.0 0.0 3.2 4.6 + 4 C s 0.0 0.0 0.0 0.0 1.8 0.2 + 4 C pz 23.2 4.2 2.4 12.8 0.0 0.0 + 4 C px 0.0 0.0 0.0 0.0 0.2 0.6 + 4 C py 0.0 0.0 0.0 0.0 1.7 3.0 + 5 C s 0.0 0.0 0.0 0.0 1.8 0.2 + 5 C pz 23.2 4.2 2.4 12.8 0.0 0.0 + 5 C px 0.0 0.0 0.0 0.0 0.2 0.6 + 5 C py 0.0 0.0 0.0 0.0 1.7 3.0 + 6 H s 0.0 0.0 0.0 0.0 6.2 4.1 + 7 H s 0.0 0.0 0.0 0.0 6.2 4.1 + 8 H s 0.0 0.0 0.0 0.0 6.3 2.2 + 9 H s 0.0 0.0 0.0 0.0 6.3 2.2 +10 C s 0.0 0.0 0.0 0.0 2.5 0.2 +10 C pz 0.0 17.7 18.7 5.2 0.0 0.0 +10 C px 0.0 0.0 0.0 0.0 7.4 4.6 +10 C py 0.0 0.0 0.0 0.0 1.3 3.4 +11 C s 0.0 0.0 0.0 0.0 2.5 0.2 +11 C pz 0.0 17.7 18.7 5.2 0.0 0.0 +11 C px 0.0 0.0 0.0 0.0 7.4 4.6 +11 C py 0.0 0.0 0.0 0.0 1.3 3.4 +12 H s 0.0 0.0 0.0 0.0 0.9 5.9 +13 H s 0.0 0.0 0.0 0.0 0.9 5.9 +14 C s 0.0 0.0 0.0 0.0 0.9 0.1 +14 C pz 0.0 23.5 12.0 1.8 0.0 0.0 +14 C px 0.0 0.0 0.0 0.0 1.0 1.5 +14 C py 0.0 0.0 0.0 0.0 0.6 3.3 +15 C s 0.0 0.0 0.0 0.0 0.9 0.1 +15 C pz 0.0 23.5 12.0 1.8 0.0 0.0 +15 C px 0.0 0.0 0.0 0.0 1.0 1.5 +15 C py 0.0 0.0 0.0 0.0 0.6 3.3 +16 H s 0.0 0.0 0.0 0.0 0.8 4.3 +17 H s 0.0 0.0 0.0 0.0 0.8 4.3 +18 H s 0.0 0.0 0.0 0.0 4.6 3.6 +19 H s 0.0 0.0 0.0 0.0 4.6 3.6 + + 42 43 44 45 46 47 + 0.18484 0.20146 0.22400 0.22940 0.24564 0.25004 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.7 4.3 5.1 0.2 10.6 + 0 C px 7.6 0.2 0.2 0.5 1.2 0.7 + 0 C py 2.5 0.8 3.8 0.5 0.3 0.2 + 1 C s 2.5 0.7 4.3 5.1 0.2 10.6 + 1 C px 7.6 0.2 0.2 0.5 1.2 0.7 + 1 C py 2.5 0.8 3.8 0.5 0.3 0.2 + 2 C s 0.4 5.1 3.0 4.7 1.2 9.3 + 2 C px 2.5 0.6 1.9 0.6 3.9 1.5 + 2 C py 2.2 0.1 0.0 0.5 2.0 0.1 + 3 C s 0.4 5.1 3.0 4.7 1.2 9.3 + 3 C px 2.5 0.6 1.9 0.6 3.9 1.5 + 3 C py 2.2 0.1 0.0 0.5 2.0 0.1 + 4 C s 0.1 0.4 13.3 8.5 0.4 0.8 + 4 C px 2.6 1.4 0.1 2.2 0.4 2.7 + 4 C py 4.3 1.7 0.3 0.0 2.2 1.8 + 5 C s 0.1 0.4 13.3 8.5 0.4 0.8 + 5 C px 2.6 1.4 0.1 2.2 0.4 2.7 + 5 C py 4.3 1.7 0.3 0.0 2.2 1.8 + 6 H s 0.8 3.5 0.4 6.4 8.9 4.0 + 7 H s 0.8 3.5 0.4 6.4 8.9 4.0 + 8 H s 6.5 3.6 3.0 6.2 1.2 0.2 + 9 H s 6.5 3.6 3.0 6.2 1.2 0.2 +10 C s 7.8 2.7 1.1 0.4 4.8 4.5 +10 C px 4.9 0.5 1.3 0.2 0.0 0.0 +10 C py 0.2 3.8 1.2 0.6 2.7 0.5 +11 C s 7.8 2.7 1.1 0.4 4.8 4.5 +11 C px 4.9 0.5 1.3 0.2 0.0 0.0 +11 C py 0.2 3.8 1.2 0.6 2.7 0.5 +12 H s 2.2 11.5 1.8 0.6 8.3 3.9 +13 H s 2.2 11.5 1.8 0.6 8.3 3.9 +14 C s 0.6 0.1 5.8 4.4 1.4 4.1 +14 C px 0.3 2.6 0.0 0.0 4.2 0.1 +14 C py 0.1 2.9 1.4 1.9 0.0 0.4 +15 C s 0.6 0.1 5.8 4.4 1.4 4.1 +15 C px 0.3 2.6 0.0 0.0 4.2 0.1 +15 C py 0.1 2.9 1.4 1.9 0.0 0.4 +16 H s 0.0 5.5 5.6 4.9 0.0 3.6 +17 H s 0.0 5.5 5.6 4.9 0.0 3.6 +18 H s 1.8 2.5 1.5 1.7 6.8 1.0 +19 H s 1.8 2.5 1.5 1.7 6.8 1.0 + + 48 49 50 51 52 53 + 0.27375 0.29416 0.32725 0.35142 0.38516 0.40370 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.1 0.4 2.6 0.0 0.0 4.2 + 0 C px 0.3 0.0 13.5 0.0 0.0 0.1 + 0 C py 1.6 3.0 0.0 9.7 0.8 1.1 + 1 C s 2.1 0.4 2.6 0.0 0.0 4.2 + 1 C px 0.3 0.0 13.5 0.0 0.0 0.1 + 1 C py 1.6 3.0 0.0 9.7 0.8 1.1 + 2 C s 2.5 5.8 0.0 8.8 0.1 1.8 + 2 C px 0.8 0.8 0.0 0.6 2.2 13.5 + 2 C py 1.0 0.4 7.3 0.0 8.7 3.5 + 3 C s 2.5 5.8 0.0 8.8 0.1 1.8 + 3 C px 0.8 0.8 0.0 0.6 2.2 13.5 + 3 C py 1.0 0.4 7.3 0.0 8.7 3.5 + 4 C s 1.4 6.3 1.1 2.0 0.1 6.9 + 4 C px 0.2 1.0 0.0 7.9 2.6 7.1 + 4 C py 0.8 0.0 4.1 0.3 10.5 2.6 + 5 C s 1.4 6.3 1.1 2.0 0.1 6.9 + 5 C px 0.2 1.0 0.0 7.9 2.6 7.1 + 5 C py 0.8 0.0 4.1 0.3 10.5 2.6 + 6 H s 0.2 0.2 3.0 3.4 7.9 0.3 + 7 H s 0.2 0.2 3.0 3.4 7.9 0.3 + 8 H s 4.4 2.0 0.7 2.0 9.5 1.9 + 9 H s 4.4 2.0 0.7 2.0 9.5 1.9 +10 C s 3.0 1.0 6.8 0.6 1.7 2.8 +10 C px 0.5 0.1 0.0 0.0 0.5 0.0 +10 C py 0.0 0.1 0.6 1.8 0.6 0.1 +11 C s 3.0 1.0 6.8 0.6 1.7 2.8 +11 C px 0.5 0.1 0.0 0.0 0.5 0.0 +11 C py 0.0 0.1 0.6 1.8 0.6 0.1 +12 H s 2.3 0.3 3.1 0.6 0.2 1.3 +13 H s 2.3 0.3 3.1 0.6 0.2 1.3 +14 C s 12.6 6.5 0.5 0.0 1.6 0.0 +14 C px 0.0 5.1 0.8 7.0 1.7 0.2 +14 C py 1.3 1.8 2.6 0.3 0.2 1.6 +15 C s 12.6 6.5 0.5 0.0 1.6 0.0 +15 C px 0.0 5.1 0.8 7.0 1.7 0.2 +15 C py 1.3 1.8 2.6 0.3 0.2 1.6 +16 H s 11.2 4.3 1.0 0.0 0.8 1.0 +17 H s 11.2 4.3 1.0 0.0 0.8 1.0 +18 H s 3.7 10.8 2.0 4.8 0.1 0.0 +19 H s 3.7 10.8 2.0 4.8 0.1 0.0 + + 54 55 56 57 58 59 + 0.43346 0.44441 0.48520 0.51513 0.57506 0.58862 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 5.8 0.1 0.4 0.4 0.0 1.3 + 0 C px 0.0 2.8 4.3 0.1 0.2 11.8 + 0 C py 1.2 0.3 1.2 5.8 13.5 0.1 + 1 C s 5.8 0.1 0.4 0.4 0.0 1.3 + 1 C px 0.0 2.8 4.3 0.1 0.2 11.8 + 1 C py 1.2 0.3 1.2 5.8 13.5 0.1 + 2 C s 0.1 0.6 0.3 1.9 0.0 1.8 + 2 C px 0.0 6.3 3.5 0.2 7.0 2.8 + 2 C py 1.7 0.7 1.0 1.4 3.0 7.3 + 3 C s 0.1 0.6 0.3 1.9 0.0 1.8 + 3 C px 0.0 6.3 3.5 0.2 7.0 2.8 + 3 C py 1.7 0.7 1.0 1.4 3.0 7.3 + 4 C s 1.0 0.9 0.2 0.5 0.0 2.2 + 4 C px 0.8 4.2 5.2 1.3 6.7 2.4 + 4 C py 2.7 0.3 0.3 0.0 3.8 8.3 + 5 C s 1.0 0.9 0.2 0.5 0.0 2.2 + 5 C px 0.8 4.2 5.2 1.3 6.7 2.4 + 5 C py 2.7 0.3 0.3 0.0 3.8 8.3 + 6 H s 0.6 1.4 0.1 0.0 0.0 2.4 + 7 H s 0.6 1.4 0.1 0.0 0.0 2.4 + 8 H s 0.0 0.0 1.3 0.3 0.1 2.5 + 9 H s 0.0 0.0 1.3 0.3 0.1 2.5 +10 C s 1.0 1.2 1.6 3.3 0.6 0.1 +10 C px 7.9 1.5 12.5 3.2 1.5 4.2 +10 C py 2.0 8.7 0.7 12.8 6.1 0.0 +11 C s 1.0 1.2 1.6 3.3 0.6 0.1 +11 C px 7.9 1.5 12.5 3.2 1.5 4.2 +11 C py 2.0 8.7 0.7 12.8 6.1 0.0 +12 H s 4.5 3.6 0.9 1.2 0.8 0.1 +13 H s 4.5 3.6 0.9 1.2 0.8 0.1 +14 C s 0.3 0.9 1.9 4.5 1.7 0.1 +14 C px 3.9 10.2 0.0 6.4 2.1 0.0 +14 C py 7.8 0.1 11.3 6.1 2.5 1.6 +15 C s 0.3 0.9 1.9 4.5 1.7 0.1 +15 C px 3.9 10.2 0.0 6.4 2.1 0.0 +15 C py 7.8 0.1 11.3 6.1 2.5 1.6 +16 H s 4.6 2.2 2.9 0.0 0.1 0.6 +17 H s 4.6 2.2 2.9 0.0 0.1 0.6 +18 H s 4.1 4.0 0.6 0.5 0.1 0.1 +19 H s 4.1 4.0 0.6 0.5 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9441 6.0000 0.0559 3.9572 3.9212 0.0360 + 1 C 5.9441 6.0000 0.0559 3.9572 3.9212 0.0360 + 2 C 6.0383 6.0000 -0.0383 3.9562 3.9556 0.0006 + 3 C 6.0383 6.0000 -0.0383 3.9562 3.9556 0.0006 + 4 C 6.0403 6.0000 -0.0403 3.9582 3.9571 0.0011 + 5 C 6.0403 6.0000 -0.0403 3.9582 3.9571 0.0011 + 6 H 0.8730 1.0000 0.1270 0.9839 0.9839 0.0000 + 7 H 0.8730 1.0000 0.1270 0.9839 0.9839 0.0000 + 8 H 0.8771 1.0000 0.1229 0.9849 0.9849 0.0000 + 9 H 0.8771 1.0000 0.1229 0.9849 0.9849 0.0000 + 10 C 6.0400 6.0000 -0.0400 3.9557 3.9545 0.0012 + 11 C 6.0400 6.0000 -0.0400 3.9557 3.9545 0.0012 + 12 H 0.8757 1.0000 0.1243 0.9846 0.9846 0.0000 + 13 H 0.8757 1.0000 0.1243 0.9846 0.9846 0.0000 + 14 C 6.0761 6.0000 -0.0761 3.9110 3.8288 0.0822 + 15 C 6.0761 6.0000 -0.0761 3.9110 3.8288 0.0822 + 16 H 0.8766 1.0000 0.1234 0.9848 0.9846 0.0002 + 17 H 0.8766 1.0000 0.1234 0.9848 0.9846 0.0002 + 18 H 0.8586 1.0000 0.1414 0.9800 0.9798 0.0002 + 19 H 0.8586 1.0000 0.1414 0.9800 0.9798 0.0002 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.2633 B( 0-C , 5-C ) : 1.2622 B( 0-C , 11-C ) : 1.1686 +B( 1-C , 3-C ) : 1.2633 B( 1-C , 4-C ) : 1.2622 B( 1-C , 10-C ) : 1.1686 +B( 2-C , 4-C ) : 1.5533 B( 2-C , 6-H ) : 0.9525 B( 3-C , 5-C ) : 1.5533 +B( 3-C , 7-H ) : 0.9525 B( 4-C , 8-H ) : 0.9517 B( 5-C , 9-H ) : 0.9517 +B( 10-C , 12-H ) : 0.9501 B( 10-C , 14-C ) : 1.7049 B( 11-C , 13-H ) : 0.9501 +B( 11-C , 15-C ) : 1.7049 B( 14-C , 16-H ) : 0.9574 B( 14-C , 18-H ) : 0.9560 +B( 15-C , 17-H ) : 0.9574 B( 15-C , 19-H ) : 0.9560 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.975 sec +Sum of individual times .... 7.608 sec ( 95.4%) + +Fock matrix formation .... 6.280 sec ( 78.7%) + XC integration .... 1.038 sec ( 16.5% of F) + Basis function eval. .... 0.397 sec ( 38.2% of XC) + Density eval. .... 0.181 sec ( 17.4% of XC) + XC-Functional eval. .... 0.144 sec ( 13.9% of XC) + XC-Potential eval. .... 0.154 sec ( 14.8% of XC) +Diagonalization .... 0.011 sec ( 0.1%) +Density matrix formation .... 0.003 sec ( 0.0%) +Population analysis .... 0.071 sec ( 0.9%) +Initial guess .... 0.297 sec ( 3.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.1%) +Grid generation .... 0.941 sec ( 11.8%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -381.827630562179 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_sp_un.gbw +Electron density file ... dvb_sp_un.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 8.831 sec (= 0.147 min) +GTO integral calculation ... 0.605 sec (= 0.010 min) 6.9 % +SCF iterations ... 8.226 sec (= 0.137 min) 93.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 9 seconds 188 msec diff --git a/ORCA/ORCA4.1/dvb_td.inp b/ORCA/ORCA4.1/dvb_td.inp new file mode 100644 index 0000000..14e8b1a --- /dev/null +++ b/ORCA/ORCA4.1/dvb_td.inp @@ -0,0 +1,38 @@ +! rks b3lyp sto-3g usesym + +%tddft + nroots 5 + triplets true + end + +%output + printlevel normal + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.1/dvb_td.out b/ORCA/ORCA4.1/dvb_td.out new file mode 100644 index 0000000..60bec5f --- /dev/null +++ b/ORCA/ORCA4.1/dvb_td.out @@ -0,0 +1,3371 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +INFO : Checking CIS options ... + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_td.inp +| 1> ! rks b3lyp sto-3g usesym +| 2> +| 3> %tddft +| 4> nroots 5 +| 5> triplets true +| 6> end +| 7> +| 8> %output +| 9> printlevel normal +| 10> print[ p_mos ] 1 +| 11> print[ p_overlap ] 1 +| 12> end +| 13> +| 14> * xyz 0 1 +| 15> C -1.4152533224 0.2302217854 0.0000000000 +| 16> C 1.4152533224 -0.2302217854 0.0000000000 +| 17> C -0.4951331558 1.3144608674 0.0000000000 +| 18> C 0.4951331558 -1.3144608674 0.0000000000 +| 19> C 0.8894090436 1.0909493743 0.0000000000 +| 20> C -0.8894090436 -1.0909493743 0.0000000000 +| 21> H -0.8795511985 2.3437343748 0.0000000000 +| 22> H 0.8795511985 -2.3437343748 0.0000000000 +| 23> H 1.5779041557 1.9450061275 0.0000000000 +| 24> H -1.5779041557 -1.9450061275 0.0000000000 +| 25> C 2.8845844962 -0.5210893778 0.0000000000 +| 26> C -2.8845844962 0.5210893778 0.0000000000 +| 27> H 3.1403356810 -1.5919605685 0.0000000000 +| 28> H -3.1403356810 1.5919605685 0.0000000000 +| 29> C 3.8800428103 0.3822535424 0.0000000000 +| 30> C -3.8800428103 -0.3822535424 0.0000000000 +| 31> H 3.6946765858 1.4624389570 0.0000000000 +| 32> H -3.6946765858 -1.4624389570 0.0000000000 +| 33> H 4.9316453546 0.0711049543 0.0000000000 +| 34> H -4.9316453546 -0.0711049543 0.0000000000 +| 35> * +| 36> %pal +| 37> nprocs 4 +| 38> end +| 39> +| 40> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_td.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000000 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000121 + H 16 12 1 1.096668297643 121.29492471 180.00000121 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000000 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000121 + H 16 12 1 2.072402742299 121.29492471 180.00000121 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_td + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.007 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.008 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 0.000000 -0.000826 0.000000 1.000000 + 6 0.000303 0.021870 0.000000 -0.035735 0.000000 0.248362 + 7 0.000000 0.000000 0.008318 0.000000 0.000000 0.000000 + 8 0.000826 0.035735 0.000000 -0.054392 0.000000 -0.000000 + 9 -0.000000 -0.000000 0.000000 0.000000 0.008318 0.000000 + 10 0.000001 0.035571 0.000000 -0.030464 -0.050542 0.000000 + 11 0.035571 0.353710 0.000000 -0.196102 -0.325345 0.001586 + 12 0.000000 0.000000 0.204650 0.000000 0.000000 0.000000 + 13 0.030464 0.196102 0.000000 0.063005 -0.234997 -0.003224 + 14 0.050542 0.325345 0.000000 -0.234997 -0.185224 0.001840 + 15 0.000000 0.001586 0.000000 -0.003224 0.001840 0.000001 + 16 0.001586 0.056188 0.000000 -0.072514 0.041392 0.035571 + 17 0.000000 0.000000 0.023307 0.000000 0.000000 0.000000 + 18 0.003224 0.072514 0.000000 -0.079712 0.058805 -0.030464 + 19 -0.001840 -0.041392 0.000000 0.058805 -0.010260 -0.050542 + 20 0.000000 0.001566 0.000000 -0.003188 -0.001820 0.000001 + 21 0.001566 0.055779 0.000000 -0.072046 -0.041125 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0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.155 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.4 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619951972 Eh + Energy Change : -381.997619951972 Eh + MAX-DP : 0.042342933710 + RMS-DP : 0.003173453043 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218578059 Eh + Energy Change : -0.020598626087 Eh + MAX-DP : 0.033285425295 + RMS-DP : 0.002506839235 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550226648 Eh + Energy Change : -0.011331648589 Eh + MAX-DP : 0.065303228262 + RMS-DP : 0.004968923608 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615054 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119511193 Eh + Energy Change : -0.017569284546 Eh + MAX-DP : 0.022074655270 + RMS-DP : 0.001613364856 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200469 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575633180 Eh + Energy Change : -0.002456121986 Eh + MAX-DP : 0.005535724845 + RMS-DP : 0.000389105000 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131409 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694504729 Eh + Energy Change : -0.000118871550 Eh + MAX-DP : 0.000973742467 + RMS-DP : 0.000076250254 + Orbital gradient : 0.000380605826 + Orbital Rotation : 0.000380605826 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665121 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701305950 Eh + Energy Change : -0.000006801221 Eh + MAX-DP : 0.000886957115 + RMS-DP : 0.000047907994 + Orbital gradient : 0.000224537467 + Orbital Rotation : 0.000899180113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719970 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701433236 Eh + Energy Change : -0.000000127285 Eh + MAX-DP : 0.000638200789 + RMS-DP : 0.000027655444 + Orbital gradient : 0.000167855092 + Orbital Rotation : 0.000354419113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701902723 Eh + Energy Change : -0.000000469487 Eh + MAX-DP : 0.000205552646 + RMS-DP : 0.000013838800 + Orbital gradient : 0.000054580198 + Orbital Rotation : 0.000118663483 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.4 sec +Reduced shell lists constructed in 0.6 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.8 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077811 electrons +E(X) : -43.808373149417 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672974 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9948e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_td.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_td.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (dvb_td.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 2.5536 4-Au + 37 0.0000 0.114445 3.1142 4-Bg + 38 0.0000 0.185911 5.0589 5-Au + 39 0.0000 0.276036 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+ 19H 1s 0.324116 -0.475208 0.248148 0.356237 -0.064036 -0.004306 + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.089958 0.015074 -0.016612 0.020053 -0.004990 -0.044158 + 0C 2s -0.608975 -0.090442 0.106023 -0.141416 0.033398 0.328557 + 0C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 0C 1px -0.016886 -0.379139 0.355138 0.059305 0.066046 -0.675653 + 0C 1py -0.217826 0.057057 0.193037 0.470891 -0.701319 0.051906 + 1C 1s -0.089958 0.015074 -0.016612 -0.020053 -0.004990 0.044158 + 1C 2s 0.608975 -0.090442 0.106023 0.141416 0.033398 -0.328557 + 1C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 1C 1px -0.016886 0.379139 -0.355138 0.059305 -0.066046 -0.675653 + 1C 1py -0.217826 -0.057057 -0.193037 0.470891 0.701319 0.051906 + 2C 1s 0.007323 0.027272 0.019053 -0.046106 0.007463 0.051957 + 2C 2s -0.063822 -0.191286 -0.137369 0.333564 -0.051911 -0.376788 + 2C 1pz 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 2C 1px 0.045649 0.420286 0.367918 0.094732 -0.487248 0.331591 + 2C 1py 0.262512 -0.187679 0.174662 0.213137 -0.324446 -0.520734 + 3C 1s -0.007323 0.027272 0.019053 0.046106 0.007463 -0.051957 + 3C 2s 0.063822 -0.191286 -0.137369 -0.333564 -0.051911 0.376788 + 3C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 3C 1px 0.045649 -0.420286 -0.367918 0.094732 0.487248 0.331591 + 3C 1py 0.262512 0.187679 -0.174662 0.213137 0.324446 -0.520734 + 4C 1s 0.035163 -0.031813 -0.016558 -0.020786 -0.007595 -0.056741 + 4C 2s -0.232139 0.218869 0.120003 0.155163 0.051520 0.413741 + 4C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 4C 1px 0.243872 0.329667 0.439083 -0.218830 -0.477453 0.308304 + 4C 1py -0.330488 -0.120262 0.095984 0.010737 0.362215 0.555146 + 5C 1s -0.035163 -0.031813 -0.016558 0.020786 -0.007595 0.056741 + 5C 2s 0.232139 0.218869 0.120003 -0.155163 0.051520 -0.413741 + 5C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 5C 1px 0.243872 -0.329667 -0.439083 -0.218830 0.477453 0.308304 + 5C 1py -0.330488 0.120262 -0.095984 0.010737 -0.362215 0.555146 + 6H 1s 0.140906 -0.209556 0.041682 -0.020932 -0.007351 -0.269639 + 7H 1s -0.140906 -0.209556 0.041682 0.020932 -0.007351 0.269639 + 8H 1s 0.002128 -0.057208 0.196177 -0.104543 0.039207 0.277875 + 9H 1s -0.002128 -0.057208 0.196177 0.104543 0.039207 -0.277875 + 10C 1s -0.023247 -0.041179 -0.041820 -0.061513 -0.027358 0.012747 + 10C 2s 0.178792 0.285862 0.327786 0.466392 0.217404 -0.078484 + 10C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 10C 1px -0.525480 0.260344 -0.636001 -0.358037 -0.243814 -0.359171 + 10C 1py 0.226378 -0.513421 -0.218850 -0.676392 -0.476488 -0.038081 + 11C 1s 0.023247 -0.041179 -0.041820 0.061513 -0.027358 -0.012747 + 11C 2s -0.178792 0.285862 0.327786 -0.466392 0.217404 0.078484 + 11C 1pz -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 11C 1px -0.525480 -0.260344 0.636001 -0.358037 0.243814 -0.359171 + 11C 1py 0.226378 0.513421 0.218850 -0.676392 0.476488 -0.038081 + 12H 1s -0.350379 0.314720 -0.147474 0.170984 0.157508 -0.048116 + 13H 1s 0.350379 0.314720 -0.147474 -0.170984 0.157508 0.048116 + 14C 1s 0.018568 0.031377 0.049033 0.071309 0.041650 0.009594 + 14C 2s -0.131759 -0.227445 -0.366744 -0.538034 -0.325573 -0.081838 + 14C 1pz -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 14C 1px 0.320976 -0.555354 -0.100654 -0.467918 -0.273216 0.034397 + 14C 1py -0.482283 0.078871 -0.605308 -0.478067 -0.304100 -0.216305 + 15C 1s -0.018568 0.031377 0.049033 -0.071309 0.041650 -0.009594 + 15C 2s 0.131759 -0.227445 -0.366744 0.538034 -0.325573 0.081838 + 15C 1pz 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 + 15C 1px 0.320976 0.555354 0.100654 -0.467918 0.273216 0.034397 + 15C 1py -0.482283 -0.078871 0.605308 -0.478067 0.304100 -0.216305 + 16H 1s -0.362882 0.289154 -0.262932 -0.009827 -0.032400 -0.137205 + 17H 1s 0.362882 0.289154 -0.262932 0.009827 -0.032400 0.137205 + 18H 1s 0.338924 -0.330795 0.115970 -0.093374 -0.047917 0.064768 + 19H 1s -0.338924 -0.330795 0.115970 0.093374 -0.047917 -0.064768 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9779 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9779 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.05) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01614 -10.01609 -10.00407 -10.00407 -10.00303 -10.00302 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 3 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 4 C s 0.0 0.0 0.0 0.0 29.4 30.3 + 5 C s 0.0 0.0 0.0 0.0 29.4 30.3 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00238 -10.00224 -9.98841 -9.98841 -0.80588 -0.75029 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71419 -0.69628 -0.66367 -0.58491 -0.55554 -0.52782 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 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+10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58007 0.60208 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.2 7.3 2.0 4.2 0.2 0.0 +19 H s 3.2 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.909 sec +Sum of individual times .... 7.431 sec ( 94.0%) + +Fock matrix formation .... 6.195 sec ( 78.3%) + XC integration .... 0.835 sec ( 13.5% of F) + Basis function eval. .... 0.401 sec ( 48.1% of XC) + Density eval. .... 0.106 sec ( 12.7% of XC) + XC-Functional eval. .... 0.098 sec ( 11.8% of XC) + XC-Potential eval. .... 0.074 sec ( 8.9% of XC) +Diagonalization .... 0.005 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.021 sec ( 0.3%) +Initial guess .... 0.230 sec ( 2.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) +Grid generation .... 0.977 sec ( 12.3%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_td.gbw +CI-vector output ... dvb_td.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 512 MB +Reference state ... RHF +Generation of triplets ... on +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 10... 34 to 35... 59 +XAS localization array: + Operator 0: Orbitals -1... -1 +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 11420 ( 0.0 sec) +# of grid points (after weights+screening) ... 10606 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 10606 +Total number of batches ... 178 +Average number of points per batch ... 59 +Average number of grid points per atom ... 530 +Average number of shells per batch ... 32.33 (80.82%) +Average number of basis functions per batch ... 51.89 (86.49%) +Average number of large shells per batch ... 26.61 (82.31%) +Average number of large basis fcns per batch ... 44.30 (85.38%) +Maximum spatial batch extension ... 3.59, 3.91, 30.56 au +Average spatial batch extension ... 0.55, 0.60, 1.57 au + + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... dvb_td.grid_cis.tmp +Exchange functional (SCF) ... B88 +Exchange functional (TD-DFT) ... B88 + X-Alpha parameter XAlpha (SCF) ... 0.666667 + X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 + Becke's b parameter XBeta (SCF) ... 0.004200 + Becke's b parameter XBeta (TD-DFT) ... 0.004200 +Correlation functional (SCF) ... LYP +Correlation functional (TD-DFT) ... LYP + LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 + LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 +Hybrid DFT ... on + Exchange mixing (SCF) ... 0.200 + Exchange mixing (TD-DFT) ... 0.200 + GGA exch. scaling(SCF) ... 0.720 + GGA exch. scaling (TD-DFT) ... 0.720 + GGA corr. scaling (SCF) ... 0.810 + GGA corr. scaling (TD-DFT) ... 0.810 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 625 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 50 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 50 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 1 MB + Memory available ... 512 MB + Number of vectors per batch ... 512 + Number of batches ... 1 + Time for densities: 0.002 + Using LibInt in JK Direct + Time for J+K (Direct): 0.855 + Time for XC-Integration: 0.216 + Time for Sigma-Completion: 0.002 + Size of expansion space: 15 + Lowest Energy : 0.197132658558 + Maximum Energy change : 0.279431336942 (vector 4) + Maximum residual norm : 0.014788114454 + + ****Iteration 1**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for J+K (Direct): 0.469 + Time for XC-Integration: 0.056 + Time for Sigma-Completion: 0.001 + Size of expansion space: 20 + Lowest Energy : 0.196691302341 + Maximum Energy change : 0.018067359070 (vector 1) + Maximum residual norm : 0.000090421147 + + ****Iteration 2**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for J+K (Direct): 0.465 + Time for XC-Integration: 0.062 + Time for Sigma-Completion: 0.001 + Size of expansion space: 25 + Lowest Energy : 0.196686068655 + Maximum Energy change : 0.000185849465 (vector 1) + Maximum residual norm : 0.000003982494 + + ****Iteration 3**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for J+K (Direct): 0.586 + Time for XC-Integration: 0.063 + Time for Sigma-Completion: 0.001 + Size of expansion space: 30 + Lowest Energy : 0.196686042197 + Maximum Energy change : 0.000005196691 (vector 1) + Maximum residual norm : 0.000000097746 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_td.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 2.937sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.196686 au 5.352 eV 43167.6 cm**-1 + 33a -> 35a : 0.563723 (c= -0.75081502) + 34a -> 36a : 0.426027 (c= 0.65270750) + +STATE 2: E= 0.210307 au 5.723 eV 46157.0 cm**-1 + 32a -> 37a : 0.016157 (c= 0.12710909) + 33a -> 36a : 0.016653 (c= 0.12904490) + 34a -> 35a : 0.933873 (c= 0.96637110) + +STATE 3: E= 0.228729 au 6.224 eV 50200.3 cm**-1 + 32a -> 35a : 0.592376 (c= -0.76965979) + 34a -> 37a : 0.400940 (c= -0.63319832) + +STATE 4: E= 0.261252 au 7.109 eV 57338.1 cm**-1 + 31a -> 36a : 0.107563 (c= 0.32796846) + 33a -> 35a : 0.331992 (c= -0.57618761) + 33a -> 38a : 0.057008 (c= 0.23876372) + 34a -> 36a : 0.479204 (c= -0.69224593) + +STATE 5: E= 0.272502 au 7.415 eV 59807.2 cm**-1 + 32a -> 36a : 0.645508 (c= -0.80343543) + 33a -> 37a : 0.352743 (c= -0.59392160) + + + ******************************** + * Entering triplet calculation * + ******************************** + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 625 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 50 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 50 + + + ****Iteration 0**** + <<< Triplet sigma vectors requested >>> + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 1 MB + Memory available ... 512 MB + Number of vectors per batch ... 512 + Number of batches ... 1 + Time for densities: 0.002 + Using LibInt in JK Direct + Time for K (Direct): 0.655 + Time for XC-Integration: 0.217 + Time for Sigma-Completion: 0.002 + Size of expansion space: 15 + Lowest Energy : 0.121994056621 + Maximum Energy change : 0.195011300536 (vector 4) + Maximum residual norm : 0.002685596962 + + ****Iteration 1**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for K (Direct): 0.455 + Time for XC-Integration: 0.062 + Time for Sigma-Completion: 0.001 + Size of expansion space: 20 + Lowest Energy : 0.115262981712 + Maximum Energy change : 0.016627016541 (vector 1) + Maximum residual norm : 0.000068661960 + + ****Iteration 2**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for K (Direct): 0.451 + Time for XC-Integration: 0.063 + Time for Sigma-Completion: 0.001 + Size of expansion space: 25 + Lowest Energy : 0.115234990308 + Maximum Energy change : 0.000279615910 (vector 1) + Maximum residual norm : 0.000004104416 + + ****Iteration 3**** + Time for densities: 0.001 + Using LibInt in JK Direct + Time for K (Direct): 0.656 + Time for XC-Integration: 0.112 + Time for Sigma-Completion: 0.002 + Size of expansion space: 30 + Lowest Energy : 0.115234737049 + Maximum Energy change : 0.000013060364 (vector 1) + Maximum residual norm : 0.000000066664 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_td.cis3 + + *** DAVIDSON DONE *** + +------------------------------------ +TD-DFT/TDA EXCITED STATES (TRIPLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.115235 au 3.136 eV 25291.1 cm**-1 + 31a -> 38a : 0.016453 (c= 0.12827064) + 32a -> 37a : 0.058849 (c= -0.24258902) + 33a -> 36a : 0.029514 (c= 0.17179782) + 34a -> 35a : 0.888237 (c= 0.94246310) + +STATE 2: E= 0.155991 au 4.245 eV 34236.1 cm**-1 + 31a -> 37a : 0.056038 (c= 0.23672380) + 32a -> 35a : 0.521949 (c= 0.72246045) + 32a -> 38a : 0.045759 (c= -0.21391281) + 34a -> 37a : 0.365010 (c= -0.60416057) + +STATE 3: E= 0.173154 au 4.712 eV 38002.8 cm**-1 + 31a -> 36a : 0.010051 (c= 0.10025710) + 33a -> 35a : 0.701007 (c= 0.83726145) + 33a -> 38a : 0.012811 (c= 0.11318401) + 34a -> 36a : 0.263354 (c= 0.51318019) + +STATE 4: E= 0.182685 au 4.971 eV 40094.8 cm**-1 + 27a -> 37a : 0.014342 (c= 0.11975759) + 31a -> 35a : 0.092932 (c= -0.30484671) + 32a -> 37a : 0.025876 (c= -0.16086038) + 33a -> 36a : 0.762884 (c= -0.87343223) + 34a -> 35a : 0.013509 (c= 0.11623004) + 34a -> 36a : 0.016503 (c= -0.12846287) + 34a -> 38a : 0.050226 (c= -0.22411215) + +STATE 5: E= 0.194722 au 5.299 eV 42736.5 cm**-1 + 31a -> 36a : 0.010525 (c= 0.10259021) + 33a -> 35a : 0.282043 (c= -0.53107685) + 34a -> 36a : 0.698269 (c= 0.83562470) + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43167.6 231.7 0.005629700 0.04293 -0.15576 -0.13665 -0.00000 + 2 46157.0 216.7 1.165369790 8.31192 2.83128 0.54387 0.00000 + 3 50200.3 199.2 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 4 57338.1 174.4 0.220313769 1.26495 -0.26711 -1.09252 -0.00000 + 5 59807.2 167.2 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 6 25291.1 395.4 spin forbidden (mult=3) + 7 34236.1 292.1 spin forbidden (mult=3) + 8 38002.8 263.1 spin forbidden (mult=3) + 9 40094.8 249.4 spin forbidden (mult=3) + 10 42736.5 234.0 spin forbidden (mult=3) + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43167.6 231.7 0.000205421 0.00006 0.00770 -0.00115 -0.00000 + 2 46157.0 216.7 0.086136273 0.02717 -0.16446 -0.01115 -0.00000 + 3 50200.3 199.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 4 57338.1 174.4 0.004865056 0.00191 0.01564 -0.04077 0.00000 + 5 59807.2 167.2 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 6 25291.1 395.4 spin forbidden (mult=3) + 7 34236.1 292.1 spin forbidden (mult=3) + 8 38002.8 263.1 spin forbidden (mult=3) + 9 40094.8 249.4 spin forbidden (mult=3) + 10 42736.5 234.0 spin forbidden (mult=3) + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43167.6 231.7 0.00000 0.00000 -0.00000 0.00000 + 2 46157.0 216.7 -0.00000 -0.00000 0.00000 0.00000 + 3 50200.3 199.2 0.00000 0.00000 -0.00000 -0.00706 + 4 57338.1 174.4 -0.00000 0.00000 0.00000 0.00000 + 5 59807.2 167.2 -0.00000 -0.00000 -0.00000 0.07934 + 6 25291.1 395.4 spin forbidden + 7 34236.1 292.1 spin forbidden + 8 38002.8 263.1 spin forbidden + 9 40094.8 249.4 spin forbidden + 10 42736.5 234.0 spin forbidden + +Total run time: 5.981 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -382.050758040 Eh + DE(CIS) = 0.196686042 Eh (Root 1) + ----------------------------- --------- + E(tot) = -381.854071997 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -381.854071997448 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_td.gbw +Electron density file ... dvb_td.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 +x,y,z [Debye]: 0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 15.217 sec (= 0.254 min) +GTO integral calculation ... 0.649 sec (= 0.011 min) 4.3 % +SCF iterations ... 8.141 sec (= 0.136 min) 53.5 % +CIS module ... 6.427 sec (= 0.107 min) 42.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 15 seconds 595 msec diff --git a/ORCA/ORCA4.1/water_ccsd.inp b/ORCA/ORCA4.1/water_ccsd.inp new file mode 100644 index 0000000..dcbcc84 --- /dev/null +++ b/ORCA/ORCA4.1/water_ccsd.inp @@ -0,0 +1,7 @@ +! ccsd sto-3g noautostart + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.1/water_ccsd.out b/ORCA/ORCA4.1/water_ccsd.out new file mode 100644 index 0000000..a6e1b40 --- /dev/null +++ b/ORCA/ORCA4.1/water_ccsd.out @@ -0,0 +1,848 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_ccsd.inp +| 1> ! ccsd sto-3g noautostart +| 2> +| 3> *xyz 0 1 +| 4> O 1.784914 1.262422 0.511985 +| 5> H 2.648237 1.072929 0.131631 +| 6> H 1.183168 1.256816 -0.238835 +| 7> * +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_ccsd + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.000 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.54 (90.74%) +Average number of basis functions per batch ... 6.50 (92.86%) +Average number of large shells per batch ... 4.37 (96.33%) +Average number of large basis fcns per batch ... 6.33 (97.44%) +Maximum spatial batch extension ... 15.12, 21.59, 19.73 au +Average spatial batch extension ... 4.83, 6.08, 4.99 au + +Time for grid setup = 0.008 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_ccsd.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (water_ccsd.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.706 sec +Sum of individual times .... 0.586 sec ( 83.0%) + +Fock matrix formation .... 0.490 sec ( 69.3%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.000 sec ( 0.0%) +Initial guess .... 0.080 sec ( 11.4%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.008 sec ( 1.1%) +SOSCF solution .... 0.000 sec ( 0.0%) + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... OFF +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.011 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.036 ms/b) +Time needed for Fock operator ... 0.001 sec +Reference energy ... -74.963574242 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 150 b 0 skpd 0.000 s ( 0.003 ms/b) +: 60 b 0 skpd 0.000 s ( 0.004 ms/b) +: 15 b 0 skpd 0.000 s ( 0.008 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.001 sec) +Integral sorting ... ok ( 0.000 sec) + +------------------ +CLOSED SHELL GUESS +------------------ + +Initial guess performed in 0.000 sec +E(0) ... -74.963574242 +E(MP2) ... -0.035799801 +Initial E(tot) ... -74.999374044 + ... 0.013348551 +Number of pairs included ... 10 +Total number of pairs ... 10 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 48 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -74.999374044 -0.035799801 0.000000000 0.040406832 0.02 + *** Turning on DIIS *** + 1 -75.008194224 -0.044619982 -0.008820181 0.014339448 0.00 + 2 -75.012989535 -0.049415292 -0.004795310 0.002527505 0.00 + 3 -75.013415024 -0.049840782 -0.000425490 0.000791167 0.00 + 4 -75.013474822 -0.049900580 -0.000059798 0.000277768 0.00 + 5 -75.013485071 -0.049910829 -0.000010249 0.000082359 0.00 + 6 -75.013487814 -0.049913571 -0.000002743 0.000011705 0.00 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -74.963574242 +E(CORR) ... -0.049913571 +E(TOT) ... -75.013487814 +Singles Norm **1/2 ... 0.013928690 +T1 diagnostic ... 0.004924536 + +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.078651 + 3-> 5 2-> 6 0.047953 + 3-> 5 3-> 5 0.047342 + 2-> 5 2-> 5 0.044037 + 3-> 6 3-> 6 0.042376 + 3-> 6 2-> 5 0.035282 + 3-> 5 1-> 5 0.033436 + 1-> 5 1-> 5 0.032390 + 2-> 6 1-> 5 0.031435 + 4-> 5 4-> 5 0.026183 + 2-> 5 1-> 6 0.020659 + 1-> 6 1-> 6 0.016722 + 3-> 5 -1-> -1 0.013552 + 4-> 6 4-> 6 0.010724 + 3-> 6 1-> 6 0.003652 + 2-> 6 -1-> -1 0.003215 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Trace of internal density part = -0.054440119 +Trace of external density part = 0.054440119 +NORM = 1.027414068 sqrt= 1.013614359 +W(HF) = 0.973317411 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... water_ccsd.mdcip.tmp +BaseName (.gbw .S,...) ... water_ccsd + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.329397 + 1 H : 0.164693 + 2 H : 0.164703 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.836712 s : 3.836712 + pz : 1.419556 p : 4.492684 + px : 1.103950 + py : 1.969178 + 1 H s : 0.835307 s : 0.835307 + 2 H s : 0.835297 s : 0.835297 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.222996 + 1 H : 0.111495 + 2 H : 0.111500 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.686201 s : 3.686201 + pz : 1.435237 p : 4.536794 + px : 1.131541 + py : 1.970017 + 1 H s : 0.888505 s : 0.888505 + 2 H s : 0.888500 s : 0.888500 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3294 8.0000 -0.3294 1.9292 1.8202 0.1090 + 1 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + 2 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9101 B( 0-O , 2-H ) : 0.9101 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.170 sec + +Fock Matrix Formation ... 0.001 sec ( 0.5%) +Initial Guess ... 0.000 sec ( 0.0%) +DIIS Solver ... 0.000 sec ( 0.2%) +State Vector Update ... 0.000 sec ( 0.0%) +Sigma-vector construction ... 0.021 sec ( 12.5%) + (4-ext-corr) ... 0.009 sec ( 43.2% of sigma) + ... 0.008 sec ( 36.2% of sigma) + Fock-dressing ... 0.003 sec ( 11.8% of sigma) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.013487813657 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd.gbw +Electron density file ... water_ccsd.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd.gbw +Electron density file ... water_ccsd.mdcip.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.07774 0.05797 0.33609 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.13999 -0.10442 -0.60545 + ----------------------------------------- +Magnitude (a.u.) : 0.63014 +Magnitude (Debye) : 1.60168 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000016 -0.630137 0.000000 +x,y,z [Debye]: 0.000040 -1.601682 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 1.167 sec (= 0.019 min) +GTO integral calculation ... 0.228 sec (= 0.004 min) 19.5 % +SCF iterations ... 0.734 sec (= 0.012 min) 62.9 % +MDCI module ... 0.205 sec (= 0.003 min) 17.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 383 msec diff --git a/ORCA/ORCA4.1/water_ccsd_t.inp b/ORCA/ORCA4.1/water_ccsd_t.inp new file mode 100644 index 0000000..5d0531b --- /dev/null +++ b/ORCA/ORCA4.1/water_ccsd_t.inp @@ -0,0 +1,7 @@ +! ccsd(t) sto-3g noautostart + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.1/water_ccsd_t.out b/ORCA/ORCA4.1/water_ccsd_t.out new file mode 100644 index 0000000..3a80582 --- /dev/null +++ b/ORCA/ORCA4.1/water_ccsd_t.out @@ -0,0 +1,876 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_ccsd_t.inp +| 1> ! ccsd(t) sto-3g noautostart +| 2> +| 3> *xyz 0 1 +| 4> O 1.784914 1.262422 0.511985 +| 5> H 2.648237 1.072929 0.131631 +| 6> H 1.183168 1.256816 -0.238835 +| 7> * +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_ccsd_t + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.54 (90.74%) +Average number of basis functions per batch ... 6.50 (92.86%) +Average number of large shells per batch ... 4.37 (96.33%) +Average number of large basis fcns per batch ... 6.33 (97.44%) +Maximum spatial batch extension ... 15.12, 21.59, 19.73 au +Average spatial batch extension ... 4.83, 6.08, 4.99 au + +Time for grid setup = 0.008 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_ccsd_t.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd_t.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (water_ccsd_t.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.958 sec +Sum of individual times .... 0.802 sec ( 83.7%) + +Fock matrix formation .... 0.709 sec ( 74.0%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.000 sec ( 0.0%) +Initial guess .... 0.084 sec ( 8.8%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.000 sec ( 0.0%) + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Warning: Triples are to be computed - forcing virtual orbital re-canonicalization + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.011 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.034 ms/b) +Time needed for Fock operator ... 0.001 sec +Reference energy ... -74.963574242 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 150 b 0 skpd 0.000 s ( 0.002 ms/b) +: 60 b 0 skpd 0.000 s ( 0.004 ms/b) +: 15 b 0 skpd 0.000 s ( 0.008 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.000 sec) +Integral sorting ... ok ( 0.000 sec) + +------------------ +CLOSED SHELL GUESS +------------------ + +Initial guess performed in 0.000 sec +E(0) ... -74.963574242 +E(MP2) ... -0.035799801 +Initial E(tot) ... -74.999374044 + ... 0.013348551 +Number of pairs included ... 10 +Total number of pairs ... 10 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 48 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -74.999374044 -0.035799801 0.000000000 0.040406832 0.00 + *** Turning on DIIS *** + 1 -75.008194224 -0.044619982 -0.008820181 0.014339448 0.00 + 2 -75.012989535 -0.049415292 -0.004795310 0.002527505 0.00 + 3 -75.013415024 -0.049840782 -0.000425490 0.000791167 0.00 + 4 -75.013474822 -0.049900580 -0.000059798 0.000277768 0.00 + 5 -75.013485071 -0.049910829 -0.000010249 0.000082359 0.00 + 6 -75.013487814 -0.049913571 -0.000002743 0.000011705 0.00 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -74.963574242 +E(CORR) ... -0.049913571 +E(TOT) ... -75.013487814 +Singles Norm **1/2 ... 0.013928690 +T1 diagnostic ... 0.004924536 + +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.078651 + 3-> 5 2-> 6 0.047953 + 3-> 5 3-> 5 0.047342 + 2-> 5 2-> 5 0.044037 + 3-> 6 3-> 6 0.042376 + 3-> 6 2-> 5 0.035282 + 3-> 5 1-> 5 0.033436 + 1-> 5 1-> 5 0.032390 + 2-> 6 1-> 5 0.031435 + 4-> 5 4-> 5 0.026183 + 2-> 5 1-> 6 0.020659 + 1-> 6 1-> 6 0.016722 + 3-> 5 -1-> -1 0.013552 + 4-> 6 4-> 6 0.010724 + 3-> 6 1-> 6 0.003652 + 2-> 6 -1-> -1 0.003215 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Trace of internal density part = -0.054440119 +Trace of external density part = 0.054440119 +---------------------- +RHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + +Triples Correction (T) ... -0.000068496 +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.000068496 + +Final correlation energy ... -0.049982067 +E(CCSD) ... -75.013487814 +E(CCSD(T)) ... -75.013556309 + +NORM = 1.027414068 sqrt= 1.013614359 +W(HF) = 0.973317411 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... water_ccsd_t.mdcip.tmp +BaseName (.gbw .S,...) ... water_ccsd_t + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.329397 + 1 H : 0.164693 + 2 H : 0.164703 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.836712 s : 3.836712 + pz : 1.419556 p : 4.492684 + px : 1.103950 + py : 1.969178 + 1 H s : 0.835307 s : 0.835307 + 2 H s : 0.835297 s : 0.835297 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.222996 + 1 H : 0.111495 + 2 H : 0.111500 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.686201 s : 3.686201 + pz : 1.435237 p : 4.536794 + px : 1.131541 + py : 1.970017 + 1 H s : 0.888505 s : 0.888505 + 2 H s : 0.888500 s : 0.888500 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3294 8.0000 -0.3294 1.9292 1.8202 0.1090 + 1 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + 2 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9101 B( 0-O , 2-H ) : 0.9101 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.089 sec + +Fock Matrix Formation ... 0.001 sec ( 0.9%) +Initial Guess ... 0.000 sec ( 0.0%) +DIIS Solver ... 0.000 sec ( 0.3%) +State Vector Update ... 0.000 sec ( 0.0%) +Sigma-vector construction ... 0.004 sec ( 4.1%) + Fock-dressing ... 0.002 sec ( 55.1% of sigma) +Total Time for computing (T) ... 0.000 sec ( 0.1% of ALL) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.013556309495 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd_t.gbw +Electron density file ... water_ccsd_t.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd_t.gbw +Electron density file ... water_ccsd_t.mdcip.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.07774 0.05797 0.33609 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.13999 -0.10442 -0.60545 + ----------------------------------------- +Magnitude (a.u.) : 0.63014 +Magnitude (Debye) : 1.60168 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000016 -0.630137 0.000000 +x,y,z [Debye]: 0.000040 -1.601682 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 1.344 sec (= 0.022 min) +GTO integral calculation ... 0.231 sec (= 0.004 min) 17.2 % +SCF iterations ... 0.987 sec (= 0.016 min) 73.5 % +MDCI module ... 0.126 sec (= 0.002 min) 9.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 491 msec diff --git a/ORCA/ORCA4.1/water_mp2.inp b/ORCA/ORCA4.1/water_mp2.inp new file mode 100644 index 0000000..8763c65 --- /dev/null +++ b/ORCA/ORCA4.1/water_mp2.inp @@ -0,0 +1,11 @@ +! MP2 STO-3G + +%pal nprocs 4 end + +%scf ConvForced True end + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.1/water_mp2.out b/ORCA/ORCA4.1/water_mp2.out new file mode 100644 index 0000000..471a033 --- /dev/null +++ b/ORCA/ORCA4.1/water_mp2.out @@ -0,0 +1,635 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: No MP2 level density has been requested! + To caclulate MP2 level properties use + %mp2 Density relaxed end + or + %mp2 Density unrelaxed end + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_mp2.inp +| 1> ! MP2 STO-3G +| 2> +| 3> %pal nprocs 4 end +| 4> +| 5> %scf ConvForced True end +| 6> +| 7> *xyz 0 1 +| 8> O 1.784914 1.262422 0.511985 +| 9> H 2.648237 1.072929 0.131631 +| 10> H 1.183168 1.256816 -0.238835 +| 11> * +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_mp2 + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.058 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.096 sec +Total time needed ... 0.154 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.40 (88.00%) +Average number of basis functions per batch ... 6.27 (89.52%) +Average number of large shells per batch ... 4.33 (98.48%) +Average number of large basis fcns per batch ... 6.20 (98.94%) +Maximum spatial batch extension ... 15.12, 16.41, 14.11 au +Average spatial batch extension ... 1.41, 1.49, 1.38 au + +Time for grid setup = 0.028 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_mp2.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp2.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (water_mp2.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.019 sec +Sum of individual times .... 1.575 sec ( 78.0%) + +Fock matrix formation .... 1.295 sec ( 64.1%) +Diagonalization .... 0.024 sec ( 1.2%) +Density matrix formation .... 0.016 sec ( 0.8%) +Population analysis .... 0.022 sec ( 1.1%) +Initial guess .... 0.180 sec ( 8.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.5%) +SOSCF solution .... 0.000 sec ( 0.0%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +Freezing NCore=2 chemical core electrons + +---------- +MP2 ENERGY (disk based algorithm) +---------- + +Dimension of the basis ... 7 +Memory devoted to MP2 ... 256 MB +Data format for buffers ... DOUBLE +Compression type for matrix containers ... UNCOMPRESSED + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... one-operator +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... OFF +Generation of integrals (i,mue|a,nue) ... OFF +Dimension of the basis ... 7 +Number of internal MOs ... 4 ( 1- 4) +Pair cutoff ... 1.000e-11 Eh +Number of AO pairs in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 684784 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK ( 0.00 GB; CompressionRatio= 0.72) +Collecting buffer AOK +Number of MO pairs included in the trafo ... 10 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +IBATCH = 1 of 1 +Closing buffer KAO ( 0.00 GB; CompressionRatio= 0.97) +Collecting buffer KAO +Process 2: Internal MO 3 +N(AO-Batches) Done ... 50 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 0.236 sec +AO-integral generation ... 0.000 sec +Half transformation ... 0.082 sec +K-integral sorting ... 0.113 sec + +Finished integral transformation - now doing MP2 part + +OPERATOR COMBINATION 0 0: ij=( 1.. 4, 1.. 4) +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.035799716 Eh +----------------------------------------------- + + +------- +TIMINGS +------- +Total time : 0.384 sec +Integral trafo : 0.236 sec ( 61.5%) +K(i,j) : 0.000 sec ( 0.0%) +T(i,j) : 0.000 sec ( 0.0%) + +--------------------------------------- +MP2 TOTAL ENERGY: -74.999373814 Eh +--------------------------------------- + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -74.999373813840 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + + WARNING: The energy has been calculated at the MP2 level but the densities + used in the property calculations are still SCF densities + MP2 response densities have not been calculated + use %mp2 Density relaxed end + or %mp2 Density unrelaxed end + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_mp2.gbw +Electron density file ... water_mp2.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + +Timings for individual modules: + +Sum of individual times ... 22.117 sec (= 0.369 min) +GTO integral calculation ... 8.112 sec (= 0.135 min) 36.7 % +SCF iterations ... 7.451 sec (= 0.124 min) 33.7 % +MP2 module ... 6.554 sec (= 0.109 min) 29.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 701 msec diff --git a/ORCA/ORCA4.1/water_mp3.inp b/ORCA/ORCA4.1/water_mp3.inp new file mode 100644 index 0000000..590ed65 --- /dev/null +++ b/ORCA/ORCA4.1/water_mp3.inp @@ -0,0 +1,11 @@ +! MP3 STO-3G + +%pal nprocs 4 end + +%scf ConvForced True end + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.1/water_mp3.out b/ORCA/ORCA4.1/water_mp3.out new file mode 100644 index 0000000..b89c91c --- /dev/null +++ b/ORCA/ORCA4.1/water_mp3.out @@ -0,0 +1,711 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.1.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Properties + Michael Atanasov : Ab Initio Ligand Field Theory + Alexander A. Auer : GIAO ZORA + Ute Becker : Parallelization + Giovanni Bistoni : ED, Open-shell LED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Dimitrios Manganas : ROCIS; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Restricted open shell CIS + Masaaki Saitow : Open-shell DLPNO + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_mp3.inp +| 1> ! MP3 STO-3G +| 2> +| 3> %pal nprocs 4 end +| 4> +| 5> %scf ConvForced True end +| 6> +| 7> *xyz 0 1 +| 8> O 1.784914 1.262422 0.511985 +| 9> H 2.648237 1.072929 0.131631 +| 10> H 1.183168 1.256816 -0.238835 +| 11> * +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_mp3 + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.40 (88.00%) +Average number of basis functions per batch ... 6.27 (89.52%) +Average number of large shells per batch ... 4.33 (98.48%) +Average number of large basis fcns per batch ... 6.20 (98.94%) +Maximum spatial batch extension ... 15.12, 16.41, 14.11 au +Average spatial batch extension ... 1.41, 1.49, 1.38 au + +Time for grid setup = 0.007 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_mp3.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp3.scfp.tmp) **** + **** ENERGY FILE WAS UPDATED (water_mp3.en.tmp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 -0.0000 + + Mayer bond orders larger than 0.1 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.964 sec +Sum of individual times .... 1.511 sec ( 76.9%) + +Fock matrix formation .... 1.291 sec ( 65.7%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.007 sec ( 0.4%) +Population analysis .... 0.022 sec ( 1.1%) +Initial guess .... 0.172 sec ( 8.8%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.011 sec ( 0.6%) +SOSCF solution .... 0.000 sec ( 0.0%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + +Wavefunction type +----------------- +Correlation treatment ... MP +Order of perturbation theory ... 3 +Single excitations ... OFF +Orbital optimization ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... OFF +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.002 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.007 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.015 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.031 ms/b) +Recanonicalizing the internal orbitals +Time needed for Fock operator ... 0.105 sec +Reference energy ... -74.963574242 +: : +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 150 b 0 skpd 0.000 s ( 0.002 ms/b) + 60 b 0 skpd 0.000 s ( 0.003 ms/b) + 15 b 0 skpd 0.000 s ( 0.017 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.000 sec) +Integral sorting ... : ok ( 0.013 sec) + +---------------------- +MOELLER-PLESSET THEORY +---------------------- + +Making MP2 energy and amplitudes ... 0.000 sec +Number of amplitudes ... 40 +Forming H*T(1) ... 0.037 sec +E(MP2) = -74.999374371 EC(MP2)= -0.035800129 +E(MP3) = -75.009120635 EC(MP3)= -0.045546392 E3= -0.009746263 +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.056463 + 3-> 5 3-> 5 0.032998 + 3-> 5 2-> 6 0.032905 + 2-> 5 2-> 5 0.029259 + 3-> 6 3-> 6 0.029020 + 1-> 5 1-> 5 0.027235 + 2-> 6 1-> 5 0.023787 + 3-> 5 1-> 5 0.020917 + 4-> 5 4-> 5 0.019394 + 3-> 6 2-> 5 0.018627 + 1-> 6 1-> 6 0.015510 + 2-> 5 1-> 6 0.010933 + 4-> 6 4-> 6 0.010815 + 3-> 6 1-> 6 0.005239 + 3-> 5 2-> 5 0.000005 + 3-> 6 2-> 6 0.000004 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.508 sec + +Fock Matrix Formation ... 0.105 sec ( 20.6%) +Initial Guess ... 0.000 sec ( 0.0%) +Sigma-vector construction ... 0.037 sec ( 7.2%) + (2-ext Fock) ... 0.025 sec ( 69.4% of sigma) + Pair energies ... 0.011 sec ( 29.8% of sigma) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.009120634600 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_mp3.gbw +Electron density file ... water_mp3.scfp.tmp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + +Timings for individual modules: + +Sum of individual times ... 24.093 sec (= 0.402 min) +GTO integral calculation ... 3.044 sec (= 0.051 min) 12.6 % +SCF iterations ... 3.837 sec (= 0.064 min) 15.9 % +MDCI module ... 17.212 sec (= 0.287 min) 71.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 25 seconds 713 msec diff --git a/ORCA/ORCA4.2/Trp_polar.out b/ORCA/ORCA4.2/Trp_polar.out new file mode 100644 index 0000000..e095185 --- /dev/null +++ b/ORCA/ORCA4.2/Trp_polar.out @@ -0,0 +1,1042 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = Trp_polar.in +| 1> ! hf sto-3g nori verytightscf noautostart +| 2> +| 3> %elprop +| 4> polar 1 +| 5> end +| 6> +| 7> * xyz 0 1 +| 8> N -0.0699826875 0.3321987191 0.2821283177 +| 9> C 1.3728035449 0.0970713322 -0.0129587739 +| 10> C 2.0969275417 -0.0523593054 1.3682652221 +| 11> O 3.1382490088 -0.6563684788 1.5380162924 +| 12> C 1.9529664597 1.3136139853 -0.7956021969 +| 13> H 1.8442727348 2.2050605044 -0.1801631789 +| 14> H 1.3455899915 1.4594935008 -1.6885689523 +| 15> C 3.4053646872 1.1270611844 -1.1918075237 +| 16> C 4.4845249667 1.6235038050 -0.5598918002 +| 17> N 5.6509089647 1.2379326369 -1.2284610654 +| 18> H 6.6009314349 1.4112351003 -0.9028629397 +| 19> C 5.2921619642 0.4356274269 -2.3131617003 +| 20> C 3.8942019475 0.3557998019 -2.3263315791 +| 21> C 3.2659168792 -0.3832607567 -3.3431309548 +| 22> H 2.1864306677 -0.4577058843 -3.3815918670 +| 23> C 4.0381762333 -1.0087512639 -4.2870993776 +| 24> H 3.5696890585 -1.5824763141 -5.0755609734 +| 25> C 5.4445159165 -0.9194874753 -4.2519002882 +| 26> H 6.0229926396 -1.4277973542 -5.0130007062 +| 27> C 6.0869576238 -0.2024044961 -3.2767702726 +| 28> H 7.1656650647 -0.1287762497 -3.2458650647 +| 29> H 4.5457621618 2.2425310766 0.3253979653 +| 30> H -0.5159777859 0.7478905868 -0.5487661007 +| 31> H 1.5420526570 -0.8143939718 -0.5935463196 +| 32> H -0.5302278747 -0.5823989653 0.4084507634 +| 33> O 1.4575846656 0.5996887308 2.4093500287 +| 34> H 0.5990015339 0.8842421241 2.0047830456 +| 35> * +| 36> +| 37> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N -0.069983 0.332199 0.282128 + C 1.372804 0.097071 -0.012959 + C 2.096928 -0.052359 1.368265 + O 3.138249 -0.656368 1.538016 + C 1.952966 1.313614 -0.795602 + H 1.844273 2.205061 -0.180163 + H 1.345590 1.459494 -1.688569 + C 3.405365 1.127061 -1.191808 + C 4.484525 1.623504 -0.559892 + N 5.650909 1.237933 -1.228461 + H 6.600931 1.411235 -0.902863 + C 5.292162 0.435627 -2.313162 + C 3.894202 0.355800 -2.326332 + C 3.265917 -0.383261 -3.343131 + H 2.186431 -0.457706 -3.381592 + C 4.038176 -1.008751 -4.287099 + H 3.569689 -1.582476 -5.075561 + C 5.444516 -0.919487 -4.251900 + H 6.022993 -1.427797 -5.013001 + C 6.086958 -0.202404 -3.276770 + H 7.165665 -0.128776 -3.245865 + H 4.545762 2.242531 0.325398 + H -0.515978 0.747891 -0.548766 + H 1.542053 -0.814394 -0.593546 + H -0.530228 -0.582399 0.408451 + O 1.457585 0.599689 2.409350 + H 0.599002 0.884242 2.004783 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 -0.132248 0.627765 0.533145 + 1 C 6.0000 0 12.011 2.594223 0.183438 -0.024489 + 2 C 6.0000 0 12.011 3.962619 -0.098945 2.585647 + 3 O 8.0000 0 15.999 5.930431 -1.240357 2.906430 + 4 C 6.0000 0 12.011 3.690572 2.482371 -1.503470 + 5 H 1.0000 0 1.008 3.485170 4.166960 -0.340459 + 6 H 1.0000 0 1.008 2.542797 2.758043 -3.190933 + 7 C 6.0000 0 12.011 6.435207 2.129837 -2.252190 + 8 C 6.0000 0 12.011 8.474524 3.067978 -1.058042 + 9 N 7.0000 0 14.007 10.678670 2.339354 -2.321455 + 10 H 1.0000 0 1.008 12.473953 2.666848 -1.706164 + 11 C 6.0000 0 12.011 10.000737 0.823217 -4.371242 + 12 C 6.0000 0 12.011 7.358975 0.672364 -4.396130 + 13 C 6.0000 0 12.011 6.171688 -0.724258 -6.317602 + 14 H 1.0000 0 1.008 4.131755 -0.864939 -6.390283 + 15 C 6.0000 0 12.011 7.631047 -1.906264 -8.101444 + 16 H 1.0000 0 1.008 6.745735 -2.990447 -9.591420 + 17 C 6.0000 0 12.011 10.288644 -1.737580 -8.034927 + 18 H 1.0000 0 1.008 11.381807 -2.698146 -9.473198 + 19 C 6.0000 0 12.011 11.502683 -0.382489 -6.192198 + 20 H 1.0000 0 1.008 13.541145 -0.243352 -6.133796 + 21 H 1.0000 0 1.008 8.590246 4.237770 0.614913 + 22 H 1.0000 0 1.008 -0.975057 1.413308 -1.037018 + 23 H 1.0000 0 1.008 2.914057 -1.538982 -1.121640 + 24 H 1.0000 0 1.008 -1.001985 -1.100575 0.771860 + 25 O 8.0000 0 15.999 2.754436 1.133247 4.553012 + 26 H 1.0000 0 1.008 1.131949 1.670975 3.788491 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.491305935113 0.00000000 0.00000000 + C 2 1 0 1.566673164805 106.72365981 0.00000000 + O 3 2 1 1.215727315340 124.49866572 155.18362871 + C 2 1 3 1.558555665379 109.65946420 240.65907548 + H 5 2 1 1.088694818177 108.54820143 60.13557139 + H 5 2 1 1.089759897140 107.96863095 304.08157135 + C 5 2 1 1.516984251650 113.05156549 182.61744090 + C 8 5 2 1.345496066886 126.86047805 260.94756482 + N 9 8 5 1.398607028021 110.03893321 180.16031552 + H 10 9 8 1.019112642040 125.29720162 186.05425378 + C 10 9 8 1.396054629201 108.39355884 358.55361147 + C 12 10 9 1.400299290763 107.25423583 1.36903289 + C 13 12 10 1.405287730947 118.88974334 178.95528724 + H 14 13 12 1.082733485032 120.50461100 180.34641959 + C 14 13 12 1.370656509792 119.10475913 0.30958963 + H 16 14 13 1.081809758798 119.99794868 179.92644780 + C 16 14 13 1.409609273662 121.06570423 359.93210119 + H 18 16 14 1.082722539913 119.06212765 179.90281191 + C 18 16 14 1.370334956739 121.24108189 359.80899075 + H 20 18 16 1.081658908157 121.56690043 180.12212413 + H 9 8 5 1.081980926795 129.84880591 359.51679045 + H 1 2 3 1.030580851363 108.82899117 160.87613217 + H 2 1 3 1.093844669304 112.71190527 118.98184431 + H 1 2 3 1.031635554321 108.42525869 274.87783785 + O 3 2 1 1.384840615113 113.85897902 333.82396940 + H 26 3 2 0.990863296067 103.19754197 8.67357014 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.818159799254 0.00000000 0.00000000 + C 2 1 0 2.960583222846 106.72365981 0.00000000 + O 3 2 1 2.297391679519 124.49866572 155.18362871 + C 2 1 3 2.945243372038 109.65946420 240.65907548 + H 5 2 1 2.057335049773 108.54820143 60.13557139 + H 5 2 1 2.059347757325 107.96863095 304.08157135 + C 5 2 1 2.866684785090 113.05156549 182.61744090 + C 8 5 2 2.542619080682 126.86047805 260.94756482 + N 9 8 5 2.642984251938 110.03893321 180.16031552 + H 10 9 8 1.925843793072 125.29720162 186.05425378 + C 10 9 8 2.638160917183 108.39355884 358.55361147 + C 12 10 9 2.646182165067 107.25423583 1.36903289 + C 13 12 10 2.655608950850 118.88974334 178.95528724 + H 14 13 12 2.046069762736 120.50461100 180.34641959 + C 14 13 12 2.590165427184 119.10475913 0.30958963 + H 16 14 13 2.044324173132 119.99794868 179.92644780 + C 16 14 13 2.663775483056 121.06570423 359.93210119 + H 18 16 14 2.046049079459 119.06212765 179.90281191 + C 18 16 14 2.589557779976 121.24108189 359.80899075 + H 20 18 16 2.044039106734 121.56690043 180.12212413 + H 9 8 5 2.044647633768 129.84880591 359.51679045 + H 1 2 3 1.947515567940 108.82899117 160.87613217 + H 2 1 3 2.067066858034 112.71190527 118.98184431 + H 1 2 3 1.949508667682 108.42525869 274.87783785 + O 3 2 1 2.616969501694 113.85897902 333.82396940 + H 26 3 2 1.872460265721 103.19754197 8.67357014 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 3 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 4 Type H : 3s contracted to 1s pattern {3} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2C basis set group => 2 +Atom 3O basis set group => 3 +Atom 4C basis set group => 2 +Atom 5H basis set group => 4 +Atom 6H basis set group => 4 +Atom 7C basis set group => 2 +Atom 8C basis set group => 2 +Atom 9N basis set group => 1 +Atom 10H basis set group => 4 +Atom 11C basis set group => 2 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15C basis set group => 2 +Atom 16H basis set group => 4 +Atom 17C basis set group => 2 +Atom 18H basis set group => 4 +Atom 19C basis set group => 2 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +Atom 24H basis set group => 4 +Atom 25O basis set group => 3 +Atom 26H basis set group => 4 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 171 + # of primitive gaussian functions ... 261 + # of contracted shells ... 57 + # of contracted basis functions ... 87 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... Trp_polar + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 108 + Basis Dimension Dim .... 87 + Nuclear Repulsion ENuc .... 957.1063300750 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-12 Eh + Primitive CutOff TCut .... 1.000e-14 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-09 Eh + 1-El. energy change .... 1.000e-06 Eh + Orbital Gradient TolG .... 2.000e-06 + Orbital Rotation angle TolX .... 2.000e-06 + DIIS Error TolErr .... 1.000e-08 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.690e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 34580 ( 0.0 sec) +# of grid points (after weights+screening) ... 31273 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.2 sec + +Total number of grid points ... 31273 +Total number of batches ... 502 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1158 +Average number of shells per batch ... 36.77 (64.50%) +Average number of basis functions per batch ... 61.49 (70.68%) +Average number of large shells per batch ... 26.14 (71.09%) +Average number of large basis fcns per batch ... 44.49 (72.36%) +Maximum spatial batch extension ... 20.05, 22.36, 20.95 au +Average spatial batch extension ... 3.25, 3.82, 3.62 au + +Time for grid setup = 0.299 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -673.3634917598 0.000000000000 0.05966671 0.00307951 0.1267472 0.7000 + 1 -673.4304557917 -0.066964031904 0.05066567 0.00260967 0.0934906 0.7000 + ***Turning on DIIS*** + 2 -673.4771792649 -0.046723473192 0.11295104 0.00619410 0.0653610 0.0000 + 3 -673.4953637250 -0.018184460132 0.03342482 0.00145993 0.0300041 0.0000 + 4 -673.6424583953 -0.147094670326 0.01749190 0.00057331 0.0093535 0.0000 + 5 -673.6021038798 0.040354515550 0.01097899 0.00043526 0.0050997 0.0000 + 6 -673.5908113378 0.011292542000 0.00613796 0.00023447 0.0026427 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -673.59136004 -0.0005486985 0.002006 0.002006 0.002681 0.000102 + *** Restarting incremental Fock matrix formation *** + 8 -673.59056823 0.0007918034 0.000531 0.000821 0.001016 0.000032 + 9 -673.59057024 -0.0000020035 0.000191 0.000530 0.000932 0.000035 + 10 -673.59057108 -0.0000008451 0.000021 0.000033 0.000095 0.000004 + 11 -673.59057111 -0.0000000284 0.000009 0.000021 0.000027 0.000002 + 12 -673.59057111 -0.0000000048 0.000005 0.000012 0.000010 0.000001 + 13 -673.59057112 -0.0000000005 0.000002 0.000006 0.000007 0.000000 + 14 -673.59057112 -0.0000000001 0.000001 0.000001 0.000002 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -673.59057112 Eh -18329.33129 eV + +Components: +Nuclear Repulsion : 957.10633007 Eh 26044.18730 eV +Electronic Energy : -1630.69690119 Eh -44373.51859 eV +One Electron Energy: -2824.79616521 Eh -76866.61148 eV +Two Electron Energy: 1194.09926402 Eh 32493.09289 eV + +Virial components: +Potential Energy : -1341.04654830 Eh -36491.73178 eV +Kinetic Energy : 667.45597718 Eh 18162.40050 eV +Virial Ratio : 2.00919101 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.2737e-11 Tolerance : 1.0000e-09 + Last MAX-Density change ... 6.6215e-07 Tolerance : 1.0000e-08 + Last RMS-Density change ... 3.7262e-08 Tolerance : 1.0000e-09 + Last Orbital Gradient ... 2.5645e-07 Tolerance : 2.0000e-06 + Last Orbital Rotation ... 6.2607e-07 Tolerance : 2.0000e-06 + + **** THE GBW FILE WAS UPDATED (Trp_polar.gbw) **** + **** DENSITY FILE WAS UPDATED (Trp_polar.scfp) **** + **** ENERGY FILE WAS UPDATED (Trp_polar.en.tmp) **** + **** THE GBW FILE WAS UPDATED (Trp_polar.gbw) **** + **** DENSITY FILE WAS UPDATED (Trp_polar.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.269003 -551.5476 + 1 2.0000 -20.242282 -550.8205 + 2 2.0000 -15.389725 -418.7757 + 3 2.0000 -15.345429 -417.5703 + 4 2.0000 -11.148169 -303.3571 + 5 2.0000 -11.098471 -302.0048 + 6 2.0000 -11.068074 -301.1776 + 7 2.0000 -11.065152 -301.0981 + 8 2.0000 -11.063363 -301.0494 + 9 2.0000 -11.025404 -300.0165 + 10 2.0000 -11.025268 -300.0128 + 11 2.0000 -11.023906 -299.9757 + 12 2.0000 -11.016042 -299.7618 + 13 2.0000 -11.014915 -299.7311 + 14 2.0000 -11.011548 -299.6395 + 15 2.0000 -1.347680 -36.6722 + 16 2.0000 -1.257839 -34.2275 + 17 2.0000 -1.219988 -33.1976 + 18 2.0000 -1.153790 -31.3962 + 19 2.0000 -1.074547 -29.2399 + 20 2.0000 -1.025525 -27.9059 + 21 2.0000 -0.959273 -26.1032 + 22 2.0000 -0.936776 -25.4910 + 23 2.0000 -0.913338 -24.8532 + 24 2.0000 -0.837641 -22.7934 + 25 2.0000 -0.783051 -21.3079 + 26 2.0000 -0.749374 -20.3915 + 27 2.0000 -0.710598 -19.3364 + 28 2.0000 -0.692634 -18.8475 + 29 2.0000 -0.669163 -18.2089 + 30 2.0000 -0.648389 -17.6436 + 31 2.0000 -0.616892 -16.7865 + 32 2.0000 -0.602324 -16.3901 + 33 2.0000 -0.598357 -16.2821 + 34 2.0000 -0.580763 -15.8034 + 35 2.0000 -0.556460 -15.1421 + 36 2.0000 -0.542814 -14.7707 + 37 2.0000 -0.536860 -14.6087 + 38 2.0000 -0.524088 -14.2612 + 39 2.0000 -0.517742 -14.0885 + 40 2.0000 -0.497935 -13.5495 + 41 2.0000 -0.487160 -13.2563 + 42 2.0000 -0.478774 -13.0281 + 43 2.0000 -0.459727 -12.5098 + 44 2.0000 -0.444625 -12.0989 + 45 2.0000 -0.438477 -11.9316 + 46 2.0000 -0.416688 -11.3387 + 47 2.0000 -0.413912 -11.2631 + 48 2.0000 -0.369715 -10.0604 + 49 2.0000 -0.328525 -8.9396 + 50 2.0000 -0.325620 -8.8606 + 51 2.0000 -0.306745 -8.3470 + 52 2.0000 -0.242586 -6.6011 + 53 2.0000 -0.225669 -6.1408 + 54 0.0000 0.247577 6.7369 + 55 0.0000 0.295186 8.0324 + 56 0.0000 0.318510 8.6671 + 57 0.0000 0.369440 10.0530 + 58 0.0000 0.521849 14.2002 + 59 0.0000 0.533597 14.5199 + 60 0.0000 0.560985 15.2652 + 61 0.0000 0.568573 15.4716 + 62 0.0000 0.578367 15.7382 + 63 0.0000 0.612577 16.6691 + 64 0.0000 0.616758 16.7828 + 65 0.0000 0.626559 17.0495 + 66 0.0000 0.644066 17.5259 + 67 0.0000 0.653055 17.7705 + 68 0.0000 0.677437 18.4340 + 69 0.0000 0.685125 18.6432 + 70 0.0000 0.691117 18.8063 + 71 0.0000 0.716694 19.5022 + 72 0.0000 0.722606 19.6631 + 73 0.0000 0.742018 20.1913 + 74 0.0000 0.744633 20.2625 + 75 0.0000 0.754213 20.5232 + 76 0.0000 0.771006 20.9801 + 77 0.0000 0.802945 21.8492 + 78 0.0000 0.825684 22.4680 + 79 0.0000 0.883595 24.0439 + 80 0.0000 0.913203 24.8495 + 81 0.0000 0.959774 26.1168 + 82 0.0000 0.964834 26.2545 + 83 0.0000 1.004077 27.3223 + 84 0.0000 1.086207 29.5572 + 85 0.0000 1.144885 31.1539 + 86 0.0000 1.173945 31.9447 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.405350 + 1 C : 0.019228 + 2 C : 0.298919 + 3 O : -0.260769 + 4 C : -0.106000 + 5 H : 0.066640 + 6 H : 0.060788 + 7 C : -0.035657 + 8 C : 0.043391 + 9 N : -0.321558 + 10 H : 0.216300 + 11 C : 0.105706 + 12 C : -0.023661 + 13 C : -0.064892 + 14 H : 0.055242 + 15 C : -0.075176 + 16 H : 0.056995 + 17 C : -0.059357 + 18 H : 0.060758 + 19 C : -0.082603 + 20 H : 0.061584 + 21 H : 0.077314 + 22 H : 0.163263 + 23 H : 0.065997 + 24 H : 0.161111 + 25 O : -0.312239 + 26 H : 0.234025 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.586920 s : 3.586920 + pz : 1.488892 p : 3.818429 + px : 1.041243 + py : 1.288295 + 1 C s : 3.173957 s : 3.173957 + pz : 0.967902 p : 2.806814 + px : 0.842205 + py : 0.996707 + 2 C s : 3.097178 s : 3.097178 + pz : 0.875913 p : 2.603903 + px : 0.859748 + py : 0.868242 + 3 O s : 3.863995 s : 3.863995 + pz : 1.840501 p : 4.396774 + px : 1.276287 + py : 1.279986 + 4 C s : 3.172545 s : 3.172545 + pz : 0.992693 p : 2.933455 + px : 0.974743 + py : 0.966019 + 5 H s : 0.933360 s : 0.933360 + 6 H s : 0.939212 s : 0.939212 + 7 C s : 3.103994 s : 3.103994 + pz : 0.979824 p : 2.931663 + px : 0.911263 + py : 1.040576 + 8 C s : 3.106307 s : 3.106307 + pz : 0.974691 p : 2.850302 + px : 0.859053 + py : 1.016558 + 9 N s : 3.431541 s : 3.431541 + pz : 1.285966 p : 3.890018 + px : 1.095115 + py : 1.508937 + 10 H s : 0.783700 s : 0.783700 + 11 C s : 3.081357 s : 3.081357 + pz : 0.897011 p : 2.812937 + px : 0.966449 + py : 0.949477 + 12 C s : 3.104393 s : 3.104393 + pz : 0.976538 p : 2.919268 + px : 0.929731 + py : 1.012999 + 13 C s : 3.124292 s : 3.124292 + pz : 0.973878 p : 2.940600 + px : 0.977924 + py : 0.988797 + 14 H s : 0.944758 s : 0.944758 + 15 C s : 3.119013 s : 3.119013 + pz : 0.991714 p : 2.956163 + px : 0.949838 + py : 1.014611 + 16 H s : 0.943005 s : 0.943005 + 17 C s : 3.124120 s : 3.124120 + pz : 0.981321 p : 2.935237 + px : 0.962724 + py : 0.991193 + 18 H s : 0.939242 s : 0.939242 + 19 C s : 3.114936 s : 3.114936 + pz : 0.978300 p : 2.967667 + px : 0.972557 + py : 1.016811 + 20 H s : 0.938416 s : 0.938416 + 21 H s : 0.922686 s : 0.922686 + 22 H s : 0.836737 s : 0.836737 + 23 H s : 0.934003 s : 0.934003 + 24 H s : 0.838889 s : 0.838889 + 25 O s : 3.825766 s : 3.825766 + pz : 1.497218 p : 4.486472 + px : 1.303970 + py : 1.685284 + 26 H s : 0.765975 s : 0.765975 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.264839 + 1 C : 0.032755 + 2 C : 0.212022 + 3 O : -0.204166 + 4 C : -0.038159 + 5 H : 0.032935 + 6 H : 0.028721 + 7 C : -0.052782 + 8 C : 0.033640 + 9 N : -0.146889 + 10 H : 0.148410 + 11 C : 0.071719 + 12 C : -0.031417 + 13 C : -0.032462 + 14 H : 0.025390 + 15 C : -0.049218 + 16 H : 0.026368 + 17 C : -0.028244 + 18 H : 0.029221 + 19 C : -0.059122 + 20 H : 0.030688 + 21 H : 0.042198 + 22 H : 0.107516 + 23 H : 0.028066 + 24 H : 0.105779 + 25 O : -0.219012 + 26 H : 0.170882 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.391789 s : 3.391789 + pz : 1.499007 p : 3.873051 + px : 1.069283 + py : 1.304761 + 1 C s : 3.048852 s : 3.048852 + pz : 1.005171 p : 2.918393 + px : 0.891931 + py : 1.021292 + 2 C s : 3.060812 s : 3.060812 + pz : 0.919121 p : 2.727166 + px : 0.913953 + py : 0.894091 + 3 O s : 3.750536 s : 3.750536 + pz : 1.843273 p : 4.453630 + px : 1.316575 + py : 1.293782 + 4 C s : 3.012039 s : 3.012039 + pz : 1.019264 p : 3.026120 + px : 1.009025 + py : 0.997831 + 5 H s : 0.967065 s : 0.967065 + 6 H s : 0.971279 s : 0.971279 + 7 C s : 3.009646 s : 3.009646 + pz : 1.017887 p : 3.043136 + px : 0.964932 + py : 1.060317 + 8 C s : 3.009592 s : 3.009592 + pz : 1.000432 p : 2.956768 + px : 0.926818 + py : 1.029517 + 9 N s : 3.233621 s : 3.233621 + pz : 1.297988 p : 3.913268 + px : 1.104294 + py : 1.510986 + 10 H s : 0.851590 s : 0.851590 + 11 C s : 2.999744 s : 2.999744 + pz : 0.941367 p : 2.928537 + px : 1.012773 + py : 0.974397 + 12 C s : 3.007151 s : 3.007151 + pz : 1.007539 p : 3.024267 + px : 0.988340 + py : 1.028388 + 13 C s : 3.004563 s : 3.004563 + pz : 1.010557 p : 3.027899 + px : 1.010470 + py : 1.006872 + 14 H s : 0.974610 s : 0.974610 + 15 C s : 3.002017 s : 3.002017 + pz : 1.018380 p : 3.047202 + px : 1.001626 + py : 1.027196 + 16 H s : 0.973632 s : 0.973632 + 17 C s : 3.004998 s : 3.004998 + pz : 1.008427 p : 3.023246 + px : 1.009239 + py : 1.005580 + 18 H s : 0.970779 s : 0.970779 + 19 C s : 2.998616 s : 2.998616 + pz : 1.018093 p : 3.060505 + px : 1.006215 + py : 1.036197 + 20 H s : 0.969312 s : 0.969312 + 21 H s : 0.957802 s : 0.957802 + 22 H s : 0.892484 s : 0.892484 + 23 H s : 0.971934 s : 0.971934 + 24 H s : 0.894221 s : 0.894221 + 25 O s : 3.690736 s : 3.690736 + pz : 1.515983 p : 4.528276 + px : 1.320538 + py : 1.691756 + 26 H s : 0.829118 s : 0.829118 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.4053 7.0000 -0.4053 2.9637 2.9637 -0.0000 + 1 C 5.9808 6.0000 0.0192 3.9355 3.9355 0.0000 + 2 C 5.7011 6.0000 0.2989 3.9089 3.9089 0.0000 + 3 O 8.2608 8.0000 -0.2608 2.1565 2.1565 -0.0000 + 4 C 6.1060 6.0000 -0.1060 3.9631 3.9631 0.0000 + 5 H 0.9334 1.0000 0.0666 0.9956 0.9956 -0.0000 + 6 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + 7 C 6.0357 6.0000 -0.0357 3.9645 3.9645 -0.0000 + 8 C 5.9566 6.0000 0.0434 3.9290 3.9290 -0.0000 + 9 N 7.3216 7.0000 -0.3216 3.3051 3.3051 0.0000 + 10 H 0.7837 1.0000 0.2163 0.9532 0.9532 -0.0000 + 11 C 5.8943 6.0000 0.1057 3.9395 3.9395 -0.0000 + 12 C 6.0237 6.0000 -0.0237 3.9773 3.9773 -0.0000 + 13 C 6.0649 6.0000 -0.0649 3.9799 3.9799 -0.0000 + 14 H 0.9448 1.0000 0.0552 0.9969 0.9969 -0.0000 + 15 C 6.0752 6.0000 -0.0752 3.9780 3.9780 -0.0000 + 16 H 0.9430 1.0000 0.0570 0.9968 0.9968 -0.0000 + 17 C 6.0594 6.0000 -0.0594 3.9791 3.9791 -0.0000 + 18 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + 19 C 6.0826 6.0000 -0.0826 3.9759 3.9759 -0.0000 + 20 H 0.9384 1.0000 0.0616 0.9962 0.9962 0.0000 + 21 H 0.9227 1.0000 0.0773 0.9940 0.9940 -0.0000 + 22 H 0.8367 1.0000 0.1633 0.9733 0.9733 -0.0000 + 23 H 0.9340 1.0000 0.0660 0.9956 0.9956 0.0000 + 24 H 0.8389 1.0000 0.1611 0.9740 0.9740 -0.0000 + 25 O 8.3122 8.0000 -0.3122 2.1247 2.1247 0.0000 + 26 H 0.7660 1.0000 0.2340 0.9452 0.9452 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 0.9684 B( 0-N , 22-H ) : 0.9436 B( 0-N , 24-H ) : 0.9487 +B( 1-C , 2-C ) : 0.9085 B( 1-C , 4-C ) : 0.9664 B( 1-C , 23-H ) : 0.9601 +B( 2-C , 3-O ) : 1.9269 B( 2-C , 25-O ) : 1.0303 B( 3-O , 25-O ) : 0.1444 +B( 4-C , 5-H ) : 0.9731 B( 4-C , 6-H ) : 0.9690 B( 4-C , 7-C ) : 0.9997 +B( 7-C , 8-C ) : 1.6846 B( 7-C , 12-C ) : 1.1369 B( 8-C , 9-N ) : 1.1041 +B( 8-C , 21-H ) : 0.9696 B( 9-N , 10-H ) : 0.9136 B( 9-N , 11-C ) : 1.0919 +B( 11-C , 12-C ) : 1.3387 B( 11-C , 19-C ) : 1.3046 B( 12-C , 13-C ) : 1.3076 +B( 13-C , 14-H ) : 0.9713 B( 13-C , 15-C ) : 1.5383 B( 13-C , 19-C ) : 0.1093 +B( 15-C , 16-H ) : 0.9725 B( 15-C , 17-C ) : 1.3286 B( 17-C , 18-H ) : 0.9721 +B( 17-C , 19-C ) : 1.5353 B( 19-C , 20-H ) : 0.9710 B( 25-O , 26-H ) : 0.8829 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 24 sec + +Total time .... 24.704 sec +Sum of individual times .... 24.575 sec ( 99.5%) + +Fock matrix formation .... 23.941 sec ( 96.9%) +Diagonalization .... 0.006 sec ( 0.0%) +Density matrix formation .... 0.002 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.0%) +Initial guess .... 0.317 sec ( 1.3%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.003 sec ( 0.0%) +SOSCF solution .... 0.004 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -673.590571115295 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Polarizability + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... Analytic (CP-SCF) +GBWName ... Trp_polar.gbw +Electron density file ... Trp_polar.scfp +The origin for moment calculation is the CENTER OF MASS = ( 6.318125, 0.497235 -2.037981) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 4.95149 -0.37148 3.66893 +Nuclear contribution : -5.42657 0.74711 -4.54690 + ----------------------------------------- +Total Dipole Moment : -0.47508 0.37562 -0.87797 + ----------------------------------------- +Magnitude (a.u.) : 1.06659 +Magnitude (Debye) : 2.71106 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.041207 0.012052 0.010603 +Rotational constants in MHz : 1235.348920 361.309175 317.877149 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.347124 0.739408 -0.685857 +x,y,z [Debye]: -0.882318 1.879425 -1.743311 + + +Transforming and storing MO dipole integrals ... done + + ... starting polarizability calculation + +Opening the Dipole integral file ... (Trp_polar.dmo.tmp) done +Reading Dipole-MO integrals ... done +Solving CP-SCF equations ... +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... Trp_polar.gbw +Input Perturbation ... Trp_polar.cpv.tmp +Wavefunction output ... Trp_polar.cpu.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 53 to 54... 86 +Variables per vector in CP-SCF ... 1782 +Number of vectors sought ... 3 + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.333198796618 + CP-SCF ITERATION 2: 0.045982821052 + CP-SCF ITERATION 3: 0.006711990474 + CP-SCF ITERATION 4: 0.001004784184 + CP-SCF ITERATION 5: 0.000126249070 + CP-SCF ITERATION 6: 0.000013690466 + CP-SCF ITERATION 7: 0.000002752577 + CP-SCF ITERATION 8: 0.000000982579 +done +Reading CP-SCF coefficients ... done +Doing the polarizability tensor ... done +Cleaning up ... done + +------------------------- +THE POLARIZABILITY TENSOR +------------------------- + +The raw cartesian tensor (atomic units): + 95.11588 -2.27872 -3.77558 + -2.27872 49.99644 30.42131 + -3.77558 30.42131 77.26081 +diagonalized tensor: + 30.29227 91.53687 100.54400 + + -0.00217 -0.77628 -0.63039 + 0.83924 -0.34419 0.42096 + -0.54375 -0.52813 0.65223 + +Isotropic polarizability : 74.12438 + + +Timings for individual modules: + +Sum of individual times ... 42.131 sec (= 0.702 min) +GTO integral calculation ... 0.181 sec (= 0.003 min) 0.4 % +SCF iterations ... 24.723 sec (= 0.412 min) 58.7 % +Solution of CP-SCF eqns. ... 17.227 sec (= 0.287 min) 40.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 43 seconds 535 msec diff --git a/ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out b/ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out new file mode 100644 index 0000000..9200c8f --- /dev/null +++ b/ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out @@ -0,0 +1,2906 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +Your calculation utilizes the atom-pairwise dispersion correction +with the zero-damping scheme (D30) +Cite in your paper: +S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104 + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_dispersion_bp86_d3zero.in +| 1> ! rks bp86 sto-3g nori nousesym noautostart d3zero verytightscf +| 2> +| 3> %output +| 4> PrintLevel Normal +| 5> Print[ P_Basis] 2 +| 6> Print[ P_MOs ] 1 +| 7> Print[ P_Overlap ] 1 +| 8> end +| 9> +| 10> * xyz 0 1 +| 11> C 0.27867948 -1.36683162 0.00000000 +| 12> C 1.32303041 -0.44173575 0.00000000 +| 13> C 1.04434506 0.92484978 0.00000000 +| 14> C -0.27867948 1.36683162 0.00000000 +| 15> C -1.32303041 0.44173575 0.00000000 +| 16> C -1.04434506 -0.92484978 0.00000000 +| 17> H 2.36595443 -0.79037726 0.00000000 +| 18> H 1.86746094 1.65407997 0.00000000 +| 19> H -2.36595443 0.79037726 0.00000000 +| 20> H -1.86746094 -1.65407997 0.00000000 +| 21> C -0.58659169 2.87589931 0.00000000 +| 22> C 0.36350188 3.80076420 0.00000000 +| 23> H -1.65647768 3.12394312 0.00000000 +| 24> H 0.14429560 4.87693235 0.00000000 +| 25> H 1.43338788 3.55272039 0.00000000 +| 26> C 0.58659169 -2.87589931 0.00000000 +| 27> C -0.36350188 -3.80076420 0.00000000 +| 28> H 1.65647768 -3.12394312 0.00000000 +| 29> H -0.14429560 -4.87693235 0.00000000 +| 30> H -1.43338788 -3.55272039 0.00000000 +| 31> * +| 32> +| 33> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.278679 -1.366832 0.000000 + C 1.323030 -0.441736 0.000000 + C 1.044345 0.924850 0.000000 + C -0.278679 1.366832 0.000000 + C -1.323030 0.441736 0.000000 + C -1.044345 -0.924850 0.000000 + H 2.365954 -0.790377 0.000000 + H 1.867461 1.654080 0.000000 + H -2.365954 0.790377 0.000000 + H -1.867461 -1.654080 0.000000 + C -0.586592 2.875899 0.000000 + C 0.363502 3.800764 0.000000 + H -1.656478 3.123943 0.000000 + H 0.144296 4.876932 0.000000 + H 1.433388 3.552720 0.000000 + C 0.586592 -2.875899 0.000000 + C -0.363502 -3.800764 0.000000 + H 1.656478 -3.123943 0.000000 + H -0.144296 -4.876932 0.000000 + H -1.433388 -3.552720 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.526628 -2.582937 0.000000 + 1 C 6.0000 0 12.011 2.500165 -0.834760 0.000000 + 2 C 6.0000 0 12.011 1.973526 1.747713 0.000000 + 3 C 6.0000 0 12.011 -0.526628 2.582937 0.000000 + 4 C 6.0000 0 12.011 -2.500165 0.834760 0.000000 + 5 C 6.0000 0 12.011 -1.973526 -1.747713 0.000000 + 6 H 1.0000 0 1.008 4.471006 -1.493597 0.000000 + 7 H 1.0000 0 1.008 3.528990 3.125758 0.000000 + 8 H 1.0000 0 1.008 -4.471006 1.493597 0.000000 + 9 H 1.0000 0 1.008 -3.528990 -3.125758 0.000000 + 10 C 6.0000 0 12.011 -1.108498 5.434662 0.000000 + 11 C 6.0000 0 12.011 0.686919 7.182403 0.000000 + 12 H 1.0000 0 1.008 -3.130289 5.903397 0.000000 + 13 H 1.0000 0 1.008 0.272679 9.216067 0.000000 + 14 H 1.0000 0 1.008 2.708711 6.713669 0.000000 + 15 C 6.0000 0 12.011 1.108498 -5.434662 0.000000 + 16 C 6.0000 0 12.011 -0.686919 -7.182403 0.000000 + 17 H 1.0000 0 1.008 3.130289 -5.903397 0.000000 + 18 H 1.0000 0 1.008 -0.272679 -9.216067 0.000000 + 19 H 1.0000 0 1.008 -2.708711 -6.713669 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395159931220 0.00000000 0.00000000 + C 2 1 0 1.394711990022 120.00864270 0.00000000 + C 3 2 1 1.394898519725 119.99907158 0.00000000 + C 4 3 2 1.395159931220 119.99228572 0.00000000 + C 5 4 3 1.394711990022 120.00864270 0.00000000 + H 2 1 3 1.099655134116 119.98078866 180.00000000 + H 3 2 1 1.099680145277 120.01279270 180.00000000 + H 5 4 3 1.099655134116 119.98078866 180.00000000 + H 6 5 4 1.099680145277 120.01279270 180.00000000 + C 4 3 2 1.540160777993 120.00529475 180.00000000 + C 11 4 3 1.325915855743 122.69669283 0.00000000 + H 11 4 3 1.098263066518 114.58532990 180.00000000 + H 12 11 4 1.098266488729 122.71593921 180.00000085 + H 12 11 4 1.098263076260 122.71797739 0.00000000 + C 1 2 3 1.540160777993 120.00241953 180.00000085 + C 16 1 2 1.325915855743 122.69669283 180.00000000 + H 16 1 2 1.098263066518 114.58532990 0.00000000 + H 17 16 1 1.098266488729 122.71593921 180.00000085 + H 17 16 1 1.098263076260 122.71797739 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636470183027 0.00000000 0.00000000 + C 2 1 0 2.635623696837 120.00864270 0.00000000 + C 3 2 1 2.635976186893 119.99907158 0.00000000 + C 4 3 2 2.636470183027 119.99228572 0.00000000 + C 5 4 3 2.635623696837 120.00864270 0.00000000 + H 2 1 3 2.078047045240 119.98078866 180.00000000 + H 3 2 1 2.078094309484 120.01279270 180.00000000 + H 5 4 3 2.078047045240 119.98078866 180.00000000 + H 6 5 4 2.078094309484 120.01279270 180.00000000 + C 4 3 2 2.910482072614 120.00529475 180.00000000 + C 11 4 3 2.505617843978 122.69669283 0.00000000 + H 11 4 3 2.075416418720 114.58532990 180.00000000 + H 12 11 4 2.075422885762 122.71593921 180.00000085 + H 12 11 4 2.075416437129 122.71797739 0.00000000 + C 1 2 3 2.910482072614 120.00241953 180.00000085 + C 16 1 2 2.505617843978 122.69669283 180.00000000 + H 16 1 2 2.075416418720 114.58532990 0.00000000 + H 17 16 1 2.075422885762 122.71593921 180.00000085 + H 17 16 1 2.075416437129 122.71797739 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-12 + Primitive cut-off TCut ... 1.000e-14 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... P86 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + Density functional embedding theory .... OFF + + +General Settings: + Integral files IntName .... dvb_dispersion_bp86_d3zero + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.0061360697 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-12 Eh + Primitive CutOff TCut .... 1.000e-14 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-09 Eh + 1-El. energy change .... 1.000e-06 Eh + Orbital Gradient TolG .... 2.000e-06 + Orbital Rotation angle TolX .... 2.000e-06 + DIIS Error TolErr .... 1.000e-08 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.714e-01 +Time for diagonalization ... 0.113 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.007 sec +Total time needed ... 0.121 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 + 1 0.248362 1.000000 0.000000 0.000000 0.000000 0.037948 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 1.000000 0.000000 0.047095 + 4 0.000000 0.000000 0.000000 0.000000 1.000000 0.041717 + 5 0.000001 0.037948 0.000000 0.047095 0.041717 1.000000 + 6 0.037948 0.367071 0.000000 0.291669 0.258363 0.248362 + 7 0.000000 0.000000 0.214903 0.000000 0.000000 0.000000 + 8 -0.047095 -0.291669 0.000000 -0.089353 -0.269513 0.000000 + 9 -0.041717 -0.258363 0.000000 -0.269513 -0.023834 -0.000000 + 10 0.000000 0.001843 0.000000 0.001344 0.004024 0.000001 + 11 0.001843 0.061276 0.000000 0.028565 0.085498 0.037989 + 12 0.000000 0.000000 0.025662 0.000000 0.000000 0.000000 + 13 -0.001344 -0.028565 0.000000 0.010958 -0.044008 0.012585 + 14 -0.004024 -0.085498 0.000000 -0.044008 -0.106056 -0.061711 + 15 0.000000 0.000422 0.000000 -0.000224 0.001098 0.000000 + 16 0.000422 0.026385 0.000000 -0.008467 0.041527 0.001845 + 17 0.000000 0.000000 0.010188 0.000000 0.000000 0.000000 + 18 0.000224 0.008467 0.000000 0.007258 0.014371 0.002816 + 19 -0.001098 -0.041527 0.000000 0.014371 -0.060298 -0.003179 + 20 0.000000 0.001845 0.000000 -0.002816 0.003179 0.000000 + 21 0.001845 0.061320 0.000000 -0.059803 0.067527 0.000423 + 22 0.000000 0.000000 0.025682 0.000000 0.000000 0.000000 + 23 0.002816 0.059803 0.000000 -0.038717 0.072716 0.001064 + 24 -0.003179 -0.067527 0.000000 0.072716 -0.056425 -0.000355 + 25 0.000001 0.037972 0.000000 -0.059710 0.019947 0.000000 + 26 0.037972 0.367203 0.000000 -0.369656 0.123491 0.001843 + 27 0.000000 0.000000 0.215005 0.000000 0.000000 0.000000 + 28 0.059710 0.369656 0.000000 -0.273573 0.163219 0.004157 + 29 -0.019947 -0.123491 0.000000 0.163219 0.160479 0.000848 + 30 0.005291 0.095590 0.000000 0.119141 0.032904 0.060887 + 31 0.000092 0.006444 0.000000 0.004973 0.009456 0.005291 + 32 0.000092 0.006450 0.000000 -0.008286 0.006759 0.000012 + 33 0.005292 0.095614 0.000000 -0.122535 -0.016401 0.000092 + 34 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 35 0.000000 0.000293 0.000000 -0.000129 0.000632 0.000002 + 36 0.000000 0.000000 0.000094 0.000000 0.000000 0.000000 + 37 0.000000 0.000129 0.000000 0.000037 0.000282 0.000004 + 38 -0.000000 -0.000632 0.000000 0.000282 -0.001287 -0.000007 + 39 0.000000 0.000000 0.000000 0.000000 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1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22558 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22558 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 28.24 (70.59%) +Average number of basis functions per batch ... 46.02 (76.70%) +Average number of large shells per batch ... 21.98 (77.86%) +Average number of large basis fcns per batch ... 36.79 (79.94%) +Maximum spatial batch extension ... 26.06, 16.14, 44.34 au +Average spatial batch extension ... 3.99, 3.23, 5.32 au + +Time for grid setup = 0.163 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 70.009197000 + EX = -54.298951512 + EC = -2.491182993 + EX+EC = -56.790134505 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -382.258736156641 Eh + Energy Change : -382.258736156641 Eh + MAX-DP : 0.049147536446 + RMS-DP : 0.003685153227 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99889672 (UP= 34.99944836 DN= 34.99944836) + Exchange : -55.47112741 + Correlation : -2.56849627 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.283111021713 Eh + Energy Change : -0.024374865072 Eh + MAX-DP : 0.037264015441 + RMS-DP : 0.002814148194 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99921878 (UP= 34.99960939 DN= 34.99960939) + Exchange : -55.41784779 + Correlation : -2.56237512 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.294965323630 Eh + Energy Change : -0.011854301917 Eh + MAX-DP : 0.067726910185 + RMS-DP : 0.005090116871 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99946786 (UP= 34.99973393 DN= 34.99973393) + Exchange : -55.37951597 + Correlation : -2.55759940 + DIIS-Error : 0.022306408525 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.310886829601 Eh + Energy Change : -0.015921505970 Eh + MAX-DP : 0.026637279749 + RMS-DP : 0.001968214873 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99992585 (UP= 34.99996293 DN= 34.99996293) + Exchange : -55.31564360 + Correlation : -2.54882277 + DIIS-Error : 0.021800395561 + DIIS coefficients: + 0.48433 0.51567 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.314907180428 Eh + Energy Change : -0.004020350827 Eh + MAX-DP : 0.007331825014 + RMS-DP : 0.000524590099 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99975824 (UP= 34.99987912 DN= 34.99987912) + Exchange : -55.34052468 + Correlation : -2.55215292 + DIIS-Error : 0.005872100632 + DIIS coefficients: + 0.22980 0.09251 0.67769 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.315172182582 Eh + Energy Change : -0.000265002154 Eh + MAX-DP : 0.001577750626 + RMS-DP : 0.000113560193 + Orbital gradient : 0.000404385015 + Orbital Rotation : 0.000404385015 + Actual Damping : 0.0000 + Int. Num. El. : 69.99971791 (UP= 34.99985896 DN= 34.99985896) + Exchange : -55.34655198 + Correlation : -2.55298202 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.315185675974 Eh + Energy Change : -0.000013493392 Eh + MAX-DP : 0.000755309621 + RMS-DP : 0.000058586367 + Orbital gradient : 0.000173199404 + Orbital Rotation : 0.000282770232 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970907 (UP= 34.99985453 DN= 34.99985453) + Exchange : -55.34781614 + Correlation : -2.55315862 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.315185874477 Eh + Energy Change : -0.000000198503 Eh + MAX-DP : 0.000483438671 + RMS-DP : 0.000029023262 + Orbital gradient : 0.000139082588 + Orbital Rotation : 0.000222314785 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970342 (UP= 34.99985171 DN= 34.99985171) + Exchange : -55.34849097 + Correlation : -2.55325055 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.315186324989 Eh + Energy Change : -0.000000450512 Eh + MAX-DP : 0.000541167595 + RMS-DP : 0.000024688931 + Orbital gradient : 0.000072134564 + Orbital Rotation : 0.000199845325 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970574 (UP= 34.99985287 DN= 34.99985287) + Exchange : -55.34822372 + Correlation : -2.55321683 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -382.315186200029 Eh + Energy Change : 0.000000124960 Eh + MAX-DP : 0.000324026691 + RMS-DP : 0.000016413161 + Orbital gradient : 0.000103616118 + Orbital Rotation : 0.000116841849 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970678 (UP= 34.99985339 DN= 34.99985339) + Exchange : -55.34802634 + Correlation : -2.55318981 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -382.315186402362 Eh + Energy Change : -0.000000202332 Eh + MAX-DP : 0.000080580688 + RMS-DP : 0.000004487652 + Orbital gradient : 0.000013198597 + Orbital Rotation : 0.000031683097 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970587 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817259 + Correlation : -2.55320945 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -382.315186398931 Eh + Energy Change : 0.000000003431 Eh + MAX-DP : 0.000048486165 + RMS-DP : 0.000002724446 + Orbital gradient : 0.000017791451 + Orbital Rotation : 0.000020209692 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970583 (UP= 34.99985291 DN= 34.99985291) + Exchange : -55.34819558 + Correlation : -2.55321257 + + + ---------------------------- + ! ITERATION 12 ! + ---------------------------- + Total Energy : -382.315186405316 Eh + Energy Change : -0.000000006385 Eh + MAX-DP : 0.000005434341 + RMS-DP : 0.000000442272 + Orbital gradient : 0.000001023627 + Orbital Rotation : 0.000003186162 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970587 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817911 + Correlation : -2.55321035 + + + ---------------------------- + ! ITERATION 13 ! + ---------------------------- + Total Energy : -382.315186405292 Eh + Energy Change : 0.000000000024 Eh + MAX-DP : 0.000003185260 + RMS-DP : 0.000000248783 + Orbital gradient : 0.000001318141 + Orbital Rotation : 0.000001694694 + Actual Damping : 0.0000 + Int. Num. El. : 69.99970588 (UP= 34.99985294 DN= 34.99985294) + Exchange : -55.34817782 + Correlation : -2.55321018 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-12 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87140 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.4 sec + +Total number of grid points ... 87140 +Total number of batches ... 1370 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4357 +Average number of shells per batch ... 25.84 (64.59%) +Average number of basis functions per batch ... 42.33 (70.55%) +Average number of large shells per batch ... 19.64 (76.04%) +Average number of large basis fcns per batch ... 33.01 (77.99%) +Maximum spatial batch extension ... 20.31, 19.58, 23.20 au +Average spatial batch extension ... 2.54, 2.33, 2.86 au + +Final grid set up in 0.6 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001715884 +Integrated number of electrons ... 70.000192430 +Previous integrated no of electrons ... 69.999705876 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.31690229 Eh -10403.37181 eV + +Components: +Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV +Electronic Energy : -832.32303836 Eh -22648.66131 eV +One Electron Energy: -1408.76922850 Eh -38334.55960 eV +Two Electron Energy: 576.44619014 Eh 15685.89829 eV + +Virial components: +Potential Energy : -758.30330803 Eh -20634.48205 eV +Kinetic Energy : 375.98640574 Eh 10231.11024 eV +Virial Ratio : 2.01683704 + + +DFT components: +N(Alpha) : 35.000096214870 electrons +N(Beta) : 35.000096214870 electrons +N(Total) : 70.000192429740 electrons +E(X) : -55.349610422965 Eh +E(C) : -2.553494452089 Eh +E(XC) : -57.903104875054 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.2296e-11 Tolerance : 1.0000e-09 + Last MAX-Density change ... 9.1472e-07 Tolerance : 1.0000e-08 + Last RMS-Density change ... 3.9387e-08 Tolerance : 1.0000e-09 + Last Orbital Gradient ... 1.3178e-07 Tolerance : 2.0000e-06 + Last Orbital Rotation ... 3.6065e-07 Tolerance : 2.0000e-06 + + **** THE GBW FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_dispersion_bp86_d3zero.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.743491 -265.1339 + 1 2.0000 -9.743429 -265.1322 + 2 2.0000 -9.732401 -264.8321 + 3 2.0000 -9.732400 -264.8321 + 4 2.0000 -9.731911 -264.8188 + 5 2.0000 -9.731891 -264.8182 + 6 2.0000 -9.730694 -264.7857 + 7 2.0000 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-0.308693 0.182603 -0.209054 -0.127530 0.106252 + 15C 1s -0.063222 -0.015281 0.057489 -0.008232 0.039243 -0.045974 + 15C 2s 0.386380 0.116817 -0.378037 0.068571 -0.276307 0.314945 + 15C 1pz 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 + 15C 1px 0.048722 -0.004048 -0.144126 -0.332140 0.078192 -0.044107 + 15C 1py -0.156891 0.110206 0.082890 0.036668 0.184657 0.079105 + 16C 1s 0.115179 -0.067341 -0.021851 0.012374 -0.040985 -0.002912 + 16C 2s -0.727025 0.434605 0.141071 -0.096908 0.280573 0.022729 + 16C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 16C 1px 0.098728 -0.132132 0.298205 0.111761 0.105702 -0.106654 + 16C 1py 0.081138 -0.337795 -0.161777 -0.462827 0.191942 -0.202800 + 17H 1s -0.270886 0.009883 0.268635 0.256685 0.096214 -0.091858 + 18H 1s 0.390608 -0.452060 -0.247432 -0.342025 0.019428 -0.136992 + 19H 1s 0.493918 -0.308693 0.182603 0.209054 -0.127530 -0.106252 + 54 55 56 57 58 59 + 0.56742 0.58562 0.63192 0.68090 0.74143 0.75010 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.071823 0.008928 0.002990 -0.005046 -0.000106 0.061623 + 0C 2s -0.485434 -0.038101 -0.012891 0.035223 0.002421 -0.471879 + 0C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 0C 1px 0.325674 -0.132047 0.208559 0.459990 -0.725636 0.143637 + 0C 1py 0.082519 0.449654 0.209770 0.126768 -0.126466 -0.640146 + 1C 1s 0.010903 0.018842 -0.018799 0.040856 -0.012166 -0.061166 + 1C 2s -0.090900 -0.132765 0.136601 -0.306347 0.093194 0.454035 + 1C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 + 1C 1px -0.158769 0.210184 0.048076 0.126396 -0.259927 -0.619906 + 1C 1py 0.057651 -0.193865 0.479097 0.133212 -0.533924 0.206122 + 2C 1s 0.059882 -0.022935 0.018749 0.025355 0.012906 0.060888 + 2C 2s -0.409596 0.153965 -0.135618 -0.192555 -0.097357 -0.453191 + 2C 1pz -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 2C 1px 0.276121 0.296119 -0.083247 0.134706 0.470384 0.508514 + 2C 1py -0.188819 -0.060213 0.481526 -0.184946 -0.385850 0.435923 + 3C 1s -0.071823 0.008928 0.002990 0.005046 -0.000106 -0.061623 + 3C 2s 0.485434 -0.038101 -0.012891 -0.035223 0.002421 0.471879 + 3C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 3C 1px 0.325674 0.132047 -0.208559 0.459990 0.725636 0.143637 + 3C 1py 0.082519 -0.449654 -0.209770 0.126768 0.126466 -0.640146 + 4C 1s -0.010903 0.018842 -0.018799 -0.040856 -0.012166 0.061166 + 4C 2s 0.090900 -0.132765 0.136601 0.306347 0.093194 -0.454035 + 4C 1pz 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 4C 1px -0.158769 -0.210184 -0.048076 0.126396 0.259927 -0.619906 + 4C 1py 0.057651 0.193865 -0.479097 0.133212 0.533924 0.206122 + 5C 1s -0.059882 -0.022935 0.018749 -0.025355 0.012906 -0.060888 + 5C 2s 0.409596 0.153965 -0.135618 0.192555 -0.097357 0.453191 + 5C 1pz 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5C 1px 0.276121 -0.296119 0.083247 0.134706 -0.470384 0.508514 + 5C 1py -0.188819 0.060213 -0.481526 -0.184946 0.385850 0.435923 + 6H 1s 0.120920 -0.150248 0.017407 0.048693 0.018189 0.260794 + 7H 1s 0.154625 -0.238601 -0.162229 0.058823 -0.038712 -0.285504 + 8H 1s -0.120920 -0.150248 0.017407 -0.048693 0.018189 -0.260794 + 9H 1s -0.154625 -0.238601 -0.162229 -0.058823 -0.038712 0.285504 + 10C 1s -0.042558 -0.019381 0.061682 0.065049 0.031976 -0.012576 + 10C 2s 0.323369 0.119325 -0.478779 -0.506090 -0.258261 0.076102 + 10C 1pz 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 10C 1px -0.202735 0.461645 -0.375238 -0.663789 -0.453654 0.033058 + 10C 1py 0.511976 -0.367747 -0.524409 -0.415870 -0.254556 -0.252379 + 11C 1s 0.022048 0.019654 -0.058990 -0.071556 -0.040361 -0.001670 + 11C 2s -0.161785 -0.141781 0.452193 0.558173 0.326461 0.021838 + 11C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 11C 1px 0.601426 -0.353241 -0.541667 -0.436896 -0.265251 -0.160407 + 11C 1py -0.140767 0.448947 -0.383313 -0.542657 -0.314465 0.028450 + 12H 1s -0.338234 0.343979 -0.000426 -0.193714 -0.163315 0.039799 + 13H 1s 0.260145 -0.325039 0.025989 0.111252 0.059981 -0.044705 + 14H 1s -0.415259 0.422129 0.160955 0.010017 0.029032 0.131846 + 15C 1s 0.042558 -0.019381 0.061682 -0.065049 0.031976 0.012576 + 15C 2s -0.323369 0.119325 -0.478779 0.506090 -0.258261 -0.076102 + 15C 1pz 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 + 15C 1px -0.202735 -0.461645 0.375238 -0.663789 0.453654 0.033058 + 15C 1py 0.511976 0.367747 0.524409 -0.415870 0.254556 -0.252379 + 16C 1s -0.022048 0.019654 -0.058990 0.071556 -0.040361 0.001670 + 16C 2s 0.161785 -0.141781 0.452193 -0.558173 0.326461 -0.021838 + 16C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 16C 1px 0.601426 0.353241 0.541667 -0.436896 0.265251 -0.160407 + 16C 1py -0.140767 -0.448947 0.383313 -0.542657 0.314465 0.028450 + 17H 1s 0.338234 0.343979 -0.000426 0.193714 -0.163315 -0.039799 + 18H 1s -0.260145 -0.325039 0.025989 -0.111252 0.059981 0.044705 + 19H 1s 0.415259 0.422129 0.160955 -0.010017 0.029032 -0.131846 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.005908 + 1 C : -0.083416 + 2 C : -0.081469 + 3 C : -0.005908 + 4 C : -0.083416 + 5 C : -0.081469 + 6 H : 0.083586 + 7 H : 0.084336 + 8 H : 0.083586 + 9 H : 0.084336 + 10 C : -0.080504 + 11 C : -0.164182 + 12 H : 0.083373 + 13 H : 0.083136 + 14 H : 0.081049 + 15 C : -0.080504 + 16 C : -0.164182 + 17 H : 0.083373 + 18 H : 0.083136 + 19 H : 0.081049 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136271 s : 3.136271 + pz : 0.993503 p : 2.869636 + px : 0.948030 + py : 0.928103 + 1 C s : 3.146949 s : 3.146949 + pz : 1.003456 p : 2.936467 + px : 0.979758 + py : 0.953253 + 2 C s : 3.145514 s : 3.145514 + pz : 1.000484 p : 2.935954 + px : 0.969920 + py : 0.965550 + 3 C s : 3.136271 s : 3.136271 + pz : 0.993503 p : 2.869636 + px : 0.948030 + py : 0.928103 + 4 C s : 3.146949 s : 3.146949 + pz : 1.003456 p : 2.936467 + px : 0.979758 + py : 0.953253 + 5 C s : 3.145514 s : 3.145514 + pz : 1.000484 p : 2.935954 + px : 0.969920 + py : 0.965550 + 6 H s : 0.916414 s : 0.916414 + 7 H s : 0.915664 s : 0.915664 + 8 H s : 0.916414 s : 0.916414 + 9 H s : 0.915664 s : 0.915664 + 10 C s : 3.164964 s : 3.164964 + pz : 0.995424 p : 2.915540 + px : 0.987537 + py : 0.932580 + 11 C s : 3.170018 s : 3.170018 + pz : 1.007133 p : 2.994164 + px : 0.993651 + py : 0.993380 + 12 H s : 0.916627 s : 0.916627 + 13 H s : 0.916864 s : 0.916864 + 14 H s : 0.918951 s : 0.918951 + 15 C s : 3.164964 s : 3.164964 + pz : 0.995424 p : 2.915540 + px : 0.987537 + py : 0.932580 + 16 C s : 3.170018 s : 3.170018 + pz : 1.007133 p : 2.994164 + px : 0.993651 + py : 0.993380 + 17 H s : 0.916627 s : 0.916627 + 18 H s : 0.916864 s : 0.916864 + 19 H s : 0.918951 s : 0.918951 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.9980 B( 0-C , 2-C ) : -0.0595 B( 0-C , 4-C ) : -0.0591 +B( 0-C , 5-C ) : 0.9993 B( 0-C , 6-H ) : -0.0518 B( 0-C , 9-H ) : -0.0508 +B( 0-C , 15-C ) : 0.7918 B( 0-C , 16-C ) : -0.0514 B( 1-C , 2-C ) : 1.0164 +B( 1-C , 3-C ) : -0.0591 B( 1-C , 5-C ) : -0.0628 B( 1-C , 6-H ) : 0.7750 +B( 1-C , 7-H ) : -0.0505 B( 1-C , 15-C ) : -0.0550 B( 2-C , 3-C ) : 0.9993 +B( 2-C , 4-C ) : -0.0628 B( 2-C , 6-H ) : -0.0509 B( 2-C , 7-H ) : 0.7750 +B( 2-C , 10-C ) : -0.0515 B( 3-C , 4-C ) : 0.9980 B( 3-C , 5-C ) : -0.0595 +B( 3-C , 7-H ) : -0.0508 B( 3-C , 8-H ) : -0.0518 B( 3-C , 10-C ) : 0.7918 +B( 3-C , 11-C ) : -0.0514 B( 4-C , 5-C ) : 1.0164 B( 4-C , 8-H ) : 0.7750 +B( 4-C , 9-H ) : -0.0505 B( 4-C , 10-C ) : -0.0550 B( 5-C , 8-H ) : -0.0509 +B( 5-C , 9-H ) : 0.7750 B( 5-C , 15-C ) : -0.0515 B( 10-C , 11-C ) : 1.1947 +B( 10-C , 12-H ) : 0.7707 B( 11-C , 12-H ) : -0.0522 B( 11-C , 13-H ) : 0.7713 +B( 11-C , 14-H ) : 0.7695 B( 15-C , 16-C ) : 1.1947 B( 15-C , 17-H ) : 0.7707 +B( 16-C , 17-H ) : -0.0522 B( 16-C , 18-H ) : 0.7713 B( 16-C , 19-H ) : 0.7695 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.001752 + 1 C : -0.048915 + 2 C : -0.048229 + 3 C : 0.001752 + 4 C : -0.048915 + 5 C : -0.048229 + 6 H : 0.046452 + 7 H : 0.048374 + 8 H : 0.046452 + 9 H : 0.048374 + 10 C : -0.041476 + 11 C : -0.099372 + 12 H : 0.046072 + 13 H : 0.047876 + 14 H : 0.047466 + 15 C : -0.041476 + 16 C : -0.099372 + 17 H : 0.046072 + 18 H : 0.047876 + 19 H : 0.047466 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.030722 s : 3.030722 + pz : 0.992698 p : 2.967526 + px : 1.002251 + py : 0.972577 + 1 C s : 3.024976 s : 3.024976 + pz : 1.003689 p : 3.023939 + px : 1.012823 + py : 1.007427 + 2 C s : 3.024338 s : 3.024338 + pz : 1.000861 p : 3.023891 + px : 1.012759 + py : 1.010271 + 3 C s : 3.030722 s : 3.030722 + pz : 0.992698 p : 2.967526 + px : 1.002251 + py : 0.972577 + 4 C s : 3.024976 s : 3.024976 + pz : 1.003689 p : 3.023939 + px : 1.012823 + py : 1.007427 + 5 C s : 3.024338 s : 3.024338 + pz : 1.000861 p : 3.023891 + px : 1.012759 + py : 1.010271 + 6 H s : 0.953548 s : 0.953548 + 7 H s : 0.951626 s : 0.951626 + 8 H s : 0.953548 s : 0.953548 + 9 H s : 0.951626 s : 0.951626 + 10 C s : 3.042636 s : 3.042636 + pz : 0.994954 p : 2.998840 + px : 1.021882 + py : 0.982004 + 11 C s : 3.032361 s : 3.032361 + pz : 1.007798 p : 3.067010 + px : 1.030515 + py : 1.028698 + 12 H s : 0.953928 s : 0.953928 + 13 H s : 0.952124 s : 0.952124 + 14 H s : 0.952534 s : 0.952534 + 15 C s : 3.042636 s : 3.042636 + pz : 0.994954 p : 2.998840 + px : 1.021882 + py : 0.982004 + 16 C s : 3.032361 s : 3.032361 + pz : 1.007798 p : 3.067010 + px : 1.030515 + py : 1.028698 + 17 H s : 0.953928 s : 0.953928 + 18 H s : 0.952124 s : 0.952124 + 19 H s : 0.952534 s : 0.952534 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3910 B( 0-C , 3-C ) : 0.0942 B( 0-C , 5-C ) : 1.3939 +B( 0-C , 15-C ) : 1.0543 B( 1-C , 2-C ) : 1.4636 B( 1-C , 4-C ) : 0.1033 +B( 1-C , 6-H ) : 0.9707 B( 2-C , 3-C ) : 1.3939 B( 2-C , 5-C ) : 0.1092 +B( 2-C , 7-H ) : 0.9638 B( 3-C , 4-C ) : 1.3910 B( 3-C , 10-C ) : 1.0543 +B( 4-C , 5-C ) : 1.4636 B( 4-C , 8-H ) : 0.9707 B( 5-C , 9-H ) : 0.9638 +B( 10-C , 11-C ) : 1.9354 B( 10-C , 12-H ) : 0.9701 B( 11-C , 13-H ) : 0.9773 +B( 11-C , 14-H ) : 0.9697 B( 15-C , 16-C ) : 1.9354 B( 15-C , 17-H ) : 0.9701 +B( 16-C , 18-H ) : 0.9773 B( 16-C , 19-H ) : 0.9697 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -9.74349 -9.74343 -9.73240 -9.73240 -9.73191 -9.73189 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.7 49.7 0.1 0.1 0.1 0.0 + 1 C s 0.1 0.1 0.1 0.1 43.7 42.4 + 2 C s 0.1 0.1 0.0 0.0 6.0 7.4 + 3 C s 49.7 49.7 0.1 0.1 0.1 0.0 + 4 C s 0.1 0.1 0.1 0.1 43.7 42.4 + 5 C s 0.1 0.1 0.0 0.0 6.0 7.4 +10 C s 0.1 0.1 49.7 49.7 0.1 0.1 +15 C s 0.1 0.1 49.7 49.7 0.1 0.1 + + 6 7 8 9 10 11 + -9.73069 -9.73058 -9.71637 -9.71637 -0.74379 -0.68390 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.4 11.9 + 0 C py 0.0 0.0 0.0 0.0 1.0 0.5 + 1 C s 6.1 7.4 0.0 0.0 12.0 1.5 + 1 C px 0.0 0.0 0.0 0.0 1.7 0.3 + 1 C py 0.0 0.0 0.0 0.0 0.1 1.7 + 2 C s 43.9 42.5 0.0 0.0 12.2 2.7 + 2 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 2 C py 0.0 0.0 0.0 0.0 0.6 1.0 + 3 C s 0.0 0.1 0.0 0.0 14.4 11.9 + 3 C py 0.0 0.0 0.0 0.0 1.0 0.5 + 4 C s 6.1 7.4 0.0 0.0 12.0 1.5 + 4 C px 0.0 0.0 0.0 0.0 1.7 0.3 + 4 C py 0.0 0.0 0.0 0.0 0.1 1.7 + 5 C s 43.9 42.5 0.0 0.0 12.2 2.7 + 5 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 5 C py 0.0 0.0 0.0 0.0 0.6 1.0 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.3 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.7 + 8 H s 0.0 0.0 0.0 0.0 1.2 0.3 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.7 +10 C s 0.0 0.0 0.0 0.0 2.5 14.1 +10 C px 0.0 0.0 0.0 0.0 0.1 0.6 +10 C py 0.0 0.0 0.0 0.0 0.4 0.0 +11 C s 0.0 0.0 49.9 49.9 0.7 7.9 +11 C px 0.0 0.0 0.0 0.0 0.1 0.6 +11 C py 0.0 0.0 0.0 0.0 0.2 1.0 +12 H s 0.0 0.0 0.0 0.0 0.3 2.1 +13 H s 0.0 0.0 0.0 0.0 0.1 1.0 +14 H s 0.0 0.0 0.0 0.0 0.1 1.4 +15 C s 0.0 0.0 0.0 0.0 2.5 14.1 +15 C px 0.0 0.0 0.0 0.0 0.1 0.6 +15 C py 0.0 0.0 0.0 0.0 0.4 0.0 +16 C s 0.0 0.0 49.9 49.9 0.7 7.9 +16 C px 0.0 0.0 0.0 0.0 0.1 0.6 +16 C py 0.0 0.0 0.0 0.0 0.2 1.0 +17 H s 0.0 0.0 0.0 0.0 0.3 2.1 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.4 + + 12 13 14 15 16 17 + -0.65140 -0.63632 -0.60405 -0.52673 -0.50333 -0.47661 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.4 9.8 3.3 3.4 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4.2 +18 H s 0.0 0.0 0.0 0.0 4.6 3.6 +19 H s 0.0 0.0 0.0 0.0 0.4 5.9 + + 42 43 44 45 46 47 + 0.31646 0.32194 0.36175 0.36475 0.37066 0.39259 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.2 1.0 3.0 1.3 1.1 9.7 + 0 C px 0.3 0.0 0.4 1.4 1.1 0.1 + 0 C py 8.1 0.0 0.2 1.5 0.6 0.1 + 1 C s 0.2 1.2 3.0 4.5 3.8 7.1 + 1 C px 1.1 0.0 0.8 0.1 5.7 0.5 + 1 C py 2.2 0.8 0.1 0.5 2.2 2.0 + 2 C s 0.1 1.7 6.4 5.8 0.2 2.0 + 2 C px 2.8 1.1 0.0 0.0 2.3 1.2 + 2 C py 4.9 1.6 0.5 0.0 0.2 2.1 + 3 C s 1.2 1.0 3.0 1.3 1.1 9.7 + 3 C px 0.3 0.0 0.4 1.4 1.1 0.1 + 3 C py 8.1 0.0 0.2 1.5 0.6 0.1 + 4 C s 0.2 1.2 3.0 4.5 3.8 7.1 + 4 C px 1.1 0.0 0.8 0.1 5.7 0.5 + 4 C py 2.2 0.8 0.1 0.5 2.2 2.0 + 5 C s 0.1 1.7 6.4 5.8 0.2 2.0 + 5 C px 2.8 1.1 0.0 0.0 2.3 1.2 + 5 C py 4.9 1.6 0.5 0.0 0.2 2.1 + 6 H s 0.5 1.3 3.2 2.0 15.3 5.6 + 7 H s 8.4 3.9 3.1 1.0 0.2 1.2 + 8 H s 0.5 1.3 3.2 2.0 15.3 5.6 + 9 H s 8.4 3.9 3.1 1.0 0.2 1.2 +10 C s 7.6 2.3 3.3 2.4 2.7 6.9 +10 C px 0.1 3.5 2.3 2.0 1.5 0.9 +10 C py 3.8 0.8 0.6 1.2 0.0 0.3 +11 C s 2.1 1.4 6.1 8.6 0.1 2.6 +11 C px 0.2 5.0 1.4 1.1 0.4 0.0 +11 C py 0.1 2.8 1.6 1.3 3.2 0.1 +12 H s 3.3 10.1 4.7 4.1 4.9 5.1 +13 H s 2.0 1.7 5.6 6.4 3.6 1.7 +14 H s 0.8 9.7 3.7 4.9 0.9 0.9 +15 C s 7.6 2.3 3.3 2.4 2.7 6.9 +15 C px 0.1 3.5 2.3 2.0 1.5 0.9 +15 C py 3.8 0.8 0.6 1.2 0.0 0.3 +16 C s 2.1 1.4 6.1 8.6 0.1 2.6 +16 C px 0.2 5.0 1.4 1.1 0.4 0.0 +16 C py 0.1 2.8 1.6 1.3 3.2 0.1 +17 H s 3.3 10.1 4.7 4.1 4.9 5.1 +18 H s 2.0 1.7 5.6 6.4 3.6 1.7 +19 H s 0.8 9.7 3.7 4.9 0.9 0.9 + + 48 49 50 51 52 53 + 0.41577 0.44116 0.48253 0.51379 0.52960 0.55152 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.1 0.2 8.2 0.0 0.0 6.0 + 0 C px 0.8 3.8 0.6 9.0 1.2 2.8 + 0 C py 0.7 0.0 10.8 0.2 0.2 0.0 + 1 C s 1.8 9.2 0.7 9.4 0.5 0.4 + 1 C px 0.6 0.0 6.2 0.0 12.2 1.7 + 1 C py 1.4 0.9 1.2 0.0 2.3 17.9 + 2 C s 2.5 10.4 2.2 0.4 0.3 6.9 + 2 C px 1.1 0.3 5.4 2.9 6.1 4.1 + 2 C py 1.6 0.8 0.0 7.1 8.0 3.9 + 3 C s 2.1 0.2 8.2 0.0 0.0 6.0 + 3 C px 0.8 3.8 0.6 9.0 1.2 2.8 + 3 C py 0.7 0.0 10.8 0.2 0.2 0.0 + 4 C s 1.8 9.2 0.7 9.4 0.5 0.4 + 4 C px 0.6 0.0 6.2 0.0 12.2 1.7 + 4 C py 1.4 0.9 1.2 0.0 2.3 17.9 + 5 C s 2.5 10.4 2.2 0.4 0.3 6.9 + 5 C px 1.1 0.3 5.4 2.9 6.1 4.1 + 5 C py 1.6 0.8 0.0 7.1 8.0 3.9 + 6 H s 0.2 1.8 1.2 1.9 6.6 0.1 + 7 H s 8.2 3.9 0.4 0.2 6.8 1.8 + 8 H s 0.2 1.8 1.2 1.9 6.6 0.1 + 9 H s 8.2 3.9 0.4 0.2 6.8 1.8 +10 C s 2.4 0.4 3.1 0.1 1.3 1.7 +10 C px 0.2 0.0 0.8 3.7 0.1 0.1 +10 C py 0.8 0.4 0.1 0.1 1.0 0.2 +11 C s 10.5 3.9 0.3 0.2 1.3 0.0 +11 C px 0.5 0.6 2.9 0.5 0.3 0.3 +11 C py 0.3 4.1 1.1 7.2 1.1 1.2 +12 H s 2.3 0.0 2.0 2.1 0.2 0.2 +13 H s 4.6 6.5 1.9 3.8 0.0 0.6 +14 H s 7.5 2.8 1.1 1.3 0.4 0.3 +15 C s 2.4 0.4 3.1 0.1 1.3 1.7 +15 C px 0.2 0.0 0.8 3.7 0.1 0.1 +15 C py 0.8 0.4 0.1 0.1 1.0 0.2 +16 C s 10.5 3.9 0.3 0.2 1.3 0.0 +16 C px 0.5 0.6 2.9 0.5 0.3 0.3 +16 C py 0.3 4.1 1.1 7.2 1.1 1.2 +17 H s 2.3 0.0 2.0 2.1 0.2 0.2 +18 H s 4.6 6.5 1.9 3.8 0.0 0.6 +19 H s 7.5 2.8 1.1 1.3 0.4 0.3 + + 54 55 56 57 58 59 + 0.56742 0.58562 0.63192 0.68090 0.74143 0.75010 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 4.5 0.0 0.0 0.0 0.0 3.0 + 0 C px 3.0 0.7 1.4 5.8 14.4 0.5 + 0 C py 0.3 6.6 1.6 0.3 0.4 10.7 + 1 C s 0.3 0.3 0.3 1.7 0.1 2.8 + 1 C px 0.6 1.4 0.1 0.5 1.9 9.8 + 1 C py 0.1 1.1 7.0 0.5 8.1 1.1 + 2 C s 2.9 0.4 0.3 0.7 0.1 2.8 + 2 C px 2.2 2.8 0.2 0.5 6.2 6.6 + 2 C py 1.1 0.1 7.0 0.9 4.3 4.9 + 3 C s 4.5 0.0 0.0 0.0 0.0 3.0 + 3 C px 3.0 0.7 1.4 5.8 14.4 0.5 + 3 C py 0.3 6.6 1.6 0.3 0.4 10.7 + 4 C s 0.3 0.3 0.3 1.7 0.1 2.8 + 4 C px 0.6 1.4 0.1 0.5 1.9 9.8 + 4 C py 0.1 1.1 7.0 0.5 8.1 1.1 + 5 C s 2.9 0.4 0.3 0.7 0.1 2.8 + 5 C px 2.2 2.8 0.2 0.5 6.2 6.6 + 5 C py 1.1 0.1 7.0 0.9 4.3 4.9 + 6 H s 0.4 0.7 0.0 0.0 0.0 1.9 + 7 H s 0.5 1.5 0.8 0.1 0.0 2.3 + 8 H s 0.4 0.7 0.0 0.0 0.0 1.9 + 9 H s 0.5 1.5 0.8 0.1 0.0 2.3 +10 C s 1.9 0.3 3.5 3.8 0.9 0.2 +10 C px 1.4 6.7 3.7 11.7 5.2 0.0 +10 C py 8.1 4.8 7.8 4.3 1.6 2.0 +11 C s 0.4 0.3 3.2 4.7 1.6 0.0 +11 C px 11.2 4.1 8.2 4.9 1.7 0.7 +11 C py 0.8 6.3 3.9 7.8 2.5 0.0 +12 H s 3.1 3.6 0.0 1.2 0.8 0.0 +13 H s 1.9 3.2 0.1 0.5 0.1 0.0 +14 H s 5.2 5.0 0.9 0.0 0.0 0.4 +15 C s 1.9 0.3 3.5 3.8 0.9 0.2 +15 C px 1.4 6.7 3.7 11.7 5.2 0.0 +15 C py 8.1 4.8 7.8 4.3 1.6 2.0 +16 C s 0.4 0.3 3.2 4.7 1.6 0.0 +16 C px 11.2 4.1 8.2 4.9 1.7 0.7 +16 C py 0.8 6.3 3.9 7.8 2.5 0.0 +17 H s 3.1 3.6 0.0 1.2 0.8 0.0 +18 H s 1.9 3.2 0.1 0.5 0.1 0.0 +19 H s 5.2 5.0 0.9 0.0 0.0 0.4 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0059 6.0000 -0.0059 3.9732 3.9732 -0.0000 + 1 C 6.0834 6.0000 -0.0834 3.9702 3.9702 -0.0000 + 2 C 6.0815 6.0000 -0.0815 3.9708 3.9708 -0.0000 + 3 C 6.0059 6.0000 -0.0059 3.9732 3.9732 -0.0000 + 4 C 6.0834 6.0000 -0.0834 3.9702 3.9702 -0.0000 + 5 C 6.0815 6.0000 -0.0815 3.9708 3.9708 0.0000 + 6 H 0.9164 1.0000 0.0836 0.9930 0.9930 -0.0000 + 7 H 0.9157 1.0000 0.0843 0.9929 0.9929 -0.0000 + 8 H 0.9164 1.0000 0.0836 0.9930 0.9930 -0.0000 + 9 H 0.9157 1.0000 0.0843 0.9929 0.9929 -0.0000 + 10 C 6.0805 6.0000 -0.0805 3.9633 3.9633 -0.0000 + 11 C 6.1642 6.0000 -0.1642 3.9639 3.9639 -0.0000 + 12 H 0.9166 1.0000 0.0834 0.9930 0.9930 -0.0000 + 13 H 0.9169 1.0000 0.0831 0.9931 0.9931 -0.0000 + 14 H 0.9190 1.0000 0.0810 0.9934 0.9934 -0.0000 + 15 C 6.0805 6.0000 -0.0805 3.9633 3.9633 -0.0000 + 16 C 6.1642 6.0000 -0.1642 3.9639 3.9639 -0.0000 + 17 H 0.9166 1.0000 0.0834 0.9930 0.9930 -0.0000 + 18 H 0.9169 1.0000 0.0831 0.9931 0.9931 -0.0000 + 19 H 0.9190 1.0000 0.0810 0.9934 0.9934 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3781 B( 0-C , 5-C ) : 1.3818 B( 0-C , 15-C ) : 1.0362 +B( 1-C , 2-C ) : 1.4521 B( 1-C , 4-C ) : 0.1031 B( 1-C , 6-H ) : 0.9572 +B( 2-C , 3-C ) : 1.3818 B( 2-C , 5-C ) : 0.1091 B( 2-C , 7-H ) : 0.9511 +B( 3-C , 4-C ) : 1.3781 B( 3-C , 10-C ) : 1.0362 B( 4-C , 5-C ) : 1.4521 +B( 4-C , 8-H ) : 0.9572 B( 5-C , 9-H ) : 0.9511 B( 10-C , 11-C ) : 1.9233 +B( 10-C , 12-H ) : 0.9558 B( 11-C , 13-H ) : 0.9647 B( 11-C , 14-H ) : 0.9579 +B( 15-C , 16-C ) : 1.9233 B( 15-C , 17-H ) : 0.9558 B( 16-C , 18-H ) : 0.9647 +B( 16-C , 19-H ) : 0.9579 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 8 sec + +Total time .... 8.798 sec +Sum of individual times .... 8.585 sec ( 97.6%) + +Fock matrix formation .... 7.653 sec ( 87.0%) + XC integration .... 1.203 sec ( 15.7% of F) + Basis function eval. .... 0.509 sec ( 42.4% of XC) + Density eval. .... 0.285 sec ( 23.7% of XC) + XC-Functional eval. .... 0.174 sec ( 14.5% of XC) + XC-Potential eval. .... 0.196 sec ( 16.3% of XC) +Diagonalization .... 0.003 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.003 sec ( 0.0%) +Initial guess .... 0.166 sec ( 1.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.033 sec ( 0.4%) +Grid generation .... 0.725 sec ( 8.2%) + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD3 V3.1 Rev 1 + USING zero damping +------------------------------------------------------------------------------- +The BP86 functional is recognized +Active option DFTDOPT ... 3 + +molecular C6(AA) [au] = 4612.935949 + + + DFT-D V3 + parameters + s6 scaling factor : 1.0000 + rs6 scaling factor : 1.1390 + s8 scaling factor : 1.6830 + rs8 scaling factor : 1.0000 + Damping factor alpha6 : 14.0000 + Damping factor alpha8 : 16.0000 + ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp/kcal,au: -9.236897831802 -0.014719932094 + E6 /kcal : -2.840101868 + E8 /kcal : -6.396795964 + % E8 : 69.252643907 + +------------------------- ---------------- +Dispersion correction -0.014719932 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.331622221031 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_dispersion_bp86_d3zero.gbw +Electron density file ... dvb_dispersion_bp86_d3zero.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 0.00000 +Nuclear contribution : -0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153862 0.023555 0.020428 +Rotational constants in MHz : 4612.665232 706.155435 612.402415 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 0.000000 +x,y,z [Debye]: -0.000000 -0.000000 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 9.066 sec (= 0.151 min) +GTO integral calculation ... 0.183 sec (= 0.003 min) 2.0 % +SCF iterations ... 8.884 sec (= 0.148 min) 98.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 9 seconds 465 msec diff --git a/ORCA/ORCA4.2/dvb_gopt.inp b/ORCA/ORCA4.2/dvb_gopt.inp new file mode 100644 index 0000000..7fd0d40 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_gopt.inp @@ -0,0 +1,33 @@ +! rks b3lyp sto-3g usesym opt + +%output + printlevel normal + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_gopt.out b/ORCA/ORCA4.2/dvb_gopt.out new file mode 100644 index 0000000..971b868 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_gopt.out @@ -0,0 +1,6793 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry optimizations can change the point-group symmetry! + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_gopt.inp +| 1> ! rks b3lyp sto-3g usesym opt +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_mos ] 1 +| 6> print[ p_overlap ] 1 +| 7> end +| 8> +| 9> * xyz 0 1 +| 10> C -1.4152533224 0.2302217854 0.0000000000 +| 11> C 1.4152533224 -0.2302217854 0.0000000000 +| 12> C -0.4951331558 1.3144608674 0.0000000000 +| 13> C 0.4951331558 -1.3144608674 0.0000000000 +| 14> C 0.8894090436 1.0909493743 0.0000000000 +| 15> C -0.8894090436 -1.0909493743 0.0000000000 +| 16> H -0.8795511985 2.3437343748 0.0000000000 +| 17> H 0.8795511985 -2.3437343748 0.0000000000 +| 18> H 1.5779041557 1.9450061275 0.0000000000 +| 19> H -1.5779041557 -1.9450061275 0.0000000000 +| 20> C 2.8845844962 -0.5210893778 0.0000000000 +| 21> C -2.8845844962 0.5210893778 0.0000000000 +| 22> H 3.1403356810 -1.5919605685 0.0000000000 +| 23> H -3.1403356810 1.5919605685 0.0000000000 +| 24> C 3.8800428103 0.3822535424 0.0000000000 +| 25> C -3.8800428103 -0.3822535424 0.0000000000 +| 26> H 3.6946765858 1.4624389570 0.0000000000 +| 27> H -3.6946765858 -1.4624389570 0.0000000000 +| 28> H 4.9316453546 0.0711049543 0.0000000000 +| 29> H -4.9316453546 -0.0711049543 0.0000000000 +| 30> * +| 31> %pal +| 32> nprocs 4 +| 33> end +| 34> +| 35> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_gopt.sym.tmp +Writing symmetry information ... done + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Small eigenvalue found = 1.562e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 2,C 0) 1.4220 0.555421 + 2. B(C 3,C 1) 1.4220 0.555421 + 3. B(C 4,C 2) 1.4025 0.596826 + 4. B(C 4,C 1) 1.4220 0.555557 + 5. B(C 5,C 0) 1.4220 0.555557 + 6. B(C 5,C 3) 1.4025 0.596826 + 7. B(H 6,C 2) 1.0987 0.348750 + 8. B(H 7,C 3) 1.0987 0.348750 + 9. B(H 8,C 4) 1.0970 0.350941 + 10. B(H 9,C 5) 1.0970 0.350941 + 11. B(C 10,C 1) 1.4978 0.420416 + 12. B(C 11,C 0) 1.4978 0.420416 + 13. B(H 12,C 10) 1.1010 0.345854 + 14. B(H 13,C 11) 1.1010 0.345854 + 15. B(C 14,C 10) 1.3442 0.739188 + 16. B(C 15,C 11) 1.3442 0.739188 + 17. B(H 16,C 14) 1.0960 0.352282 + 18. B(H 17,C 15) 1.0960 0.352282 + 19. B(H 18,C 14) 1.0967 0.351386 + 20. B(H 19,C 15) 1.0967 0.351386 + 21. A(C 2,C 0,C 5) 117.9778 0.417324 + 22. A(C 2,C 0,C 11) 119.1216 0.397251 + 23. A(C 5,C 0,C 11) 122.9007 0.397268 + 24. A(C 3,C 1,C 10) 119.1216 0.397251 + 25. A(C 4,C 1,C 10) 122.9007 0.397268 + 26. A(C 3,C 1,C 4) 117.9778 0.417324 + 27. A(C 0,C 2,C 4) 121.1487 0.422692 + 28. A(C 0,C 2,H 6) 119.2011 0.344561 + 29. A(C 4,C 2,H 6) 119.6502 0.348754 + 30. A(C 1,C 3,C 5) 121.1487 0.422692 + 31. A(C 5,C 3,H 7) 119.6502 0.348754 + 32. A(C 1,C 3,H 7) 119.2011 0.344561 + 33. A(C 1,C 4,C 2) 120.8736 0.422710 + 34. A(C 1,C 4,H 8) 119.4229 0.344937 + 35. A(C 2,C 4,H 8) 119.7036 0.349122 + 36. A(C 3,C 5,H 9) 119.7036 0.349122 + 37. A(C 0,C 5,C 3) 120.8736 0.422710 + 38. A(C 0,C 5,H 9) 119.4229 0.344937 + 39. A(H 12,C 10,C 14) 118.7905 0.361126 + 40. A(C 1,C 10,C 14) 126.5799 0.417852 + 41. A(C 1,C 10,H 12) 114.6295 0.328497 + 42. A(H 13,C 11,C 15) 118.7905 0.361126 + 43. A(C 0,C 11,C 15) 126.5799 0.417852 + 44. A(C 0,C 11,H 13) 114.6295 0.328497 + 45. A(H 16,C 14,H 18) 116.2199 0.288729 + 46. A(C 10,C 14,H 18) 121.2949 0.362105 + 47. A(C 10,C 14,H 16) 122.4852 0.362263 + 48. A(H 17,C 15,H 19) 116.2199 0.288729 + 49. A(C 11,C 15,H 19) 121.2949 0.362105 + 50. A(C 11,C 15,H 17) 122.4852 0.362263 + 51. D(H 6,C 2,C 0,C 11) 0.0000 0.021118 + 52. D(H 6,C 2,C 0,C 5) 180.0000 0.021118 + 53. D(C 4,C 2,C 0,C 5) 0.0000 0.021118 + 54. D(C 4,C 2,C 0,C 11) 180.0000 0.021118 + 55. D(C 5,C 3,C 1,C 10) 180.0000 0.021118 + 56. D(H 7,C 3,C 1,C 10) 0.0000 0.021118 + 57. D(C 5,C 3,C 1,C 4) 0.0000 0.021118 + 58. D(H 7,C 3,C 1,C 4) 180.0000 0.021118 + 59. D(C 1,C 4,C 2,H 6) 180.0000 0.024542 + 60. D(C 1,C 4,C 2,C 0) 0.0000 0.024542 + 61. D(H 8,C 4,C 1,C 10) 0.0000 0.021129 + 62. D(H 8,C 4,C 1,C 3) 180.0000 0.021129 + 63. D(C 2,C 4,C 1,C 10) 180.0000 0.021129 + 64. D(H 8,C 4,C 2,C 0) 180.0000 0.024542 + 65. D(C 2,C 4,C 1,C 3) 0.0000 0.021129 + 66. D(H 8,C 4,C 2,H 6) 0.0000 0.024542 + 67. D(H 9,C 5,C 3,H 7) 0.0000 0.024542 + 68. D(C 0,C 5,C 3,H 7) 180.0000 0.024542 + 69. D(C 0,C 5,C 3,C 1) 0.0000 0.024542 + 70. D(H 9,C 5,C 0,C 11) 0.0000 0.021129 + 71. D(H 9,C 5,C 0,C 2) 180.0000 0.021129 + 72. D(H 9,C 5,C 3,C 1) 180.0000 0.024542 + 73. D(C 3,C 5,C 0,C 11) 180.0000 0.021129 + 74. D(C 3,C 5,C 0,C 2) 0.0000 0.021129 + 75. D(C 14,C 10,C 1,C 4) 0.0000 0.012096 + 76. D(C 14,C 10,C 1,C 3) 180.0000 0.012096 + 77. D(H 12,C 10,C 1,C 4) 180.0000 0.012096 + 78. D(H 12,C 10,C 1,C 3) 0.0000 0.012096 + 79. D(C 15,C 11,C 0,C 2) 180.0000 0.012096 + 80. D(H 13,C 11,C 0,C 5) 180.0000 0.012096 + 81. D(H 13,C 11,C 0,C 2) 0.0000 0.012096 + 82. D(C 15,C 11,C 0,C 5) 0.0000 0.012096 + 83. D(H 18,C 14,C 10,H 12) 0.0000 0.038859 + 84. D(H 18,C 14,C 10,C 1) 180.0000 0.038859 + 85. D(H 16,C 14,C 10,H 12) 180.0000 0.038859 + 86. D(H 16,C 14,C 10,C 1) 0.0000 0.038859 + 87. D(H 19,C 15,C 11,H 13) 0.0000 0.038859 + 88. D(H 19,C 15,C 11,C 0) 180.0000 0.038859 + 89. D(H 17,C 15,C 11,H 13) 180.0000 0.038859 + 90. D(H 17,C 15,C 11,C 0) 0.0000 0.038859 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_gopt + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.023 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.023 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 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1.000000 0.000000 + 59 0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.37 (80.92%) +Average number of basis functions per batch ... 52.15 (86.92%) +Average number of large shells per batch ... 27.25 (84.18%) +Average number of large basis fcns per batch ... 45.21 (86.68%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.073 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999710340 + EX = -54.264197451 + EC = -2.295190361 + EX+EC = -56.559387812 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619955048 Eh + Energy Change : -381.997619955048 Eh + MAX-DP : 0.042342933654 + RMS-DP : 0.003173453032 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218580310 Eh + Energy Change : -0.020598625261 Eh + MAX-DP : 0.033285425278 + RMS-DP : 0.002506839230 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550228295 Eh + Energy Change : -0.011331647985 Eh + MAX-DP : 0.065303228744 + RMS-DP : 0.004968923628 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615035 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119512954 Eh + Energy Change : -0.017569284659 Eh + MAX-DP : 0.022074655442 + RMS-DP : 0.001613364844 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200615 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575635464 Eh + Energy Change : -0.002456122510 Eh + MAX-DP : 0.005535724999 + RMS-DP : 0.000389105012 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131457 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694508303 Eh + Energy Change : -0.000118872839 Eh + MAX-DP : 0.000973742422 + RMS-DP : 0.000076250235 + Orbital gradient : 0.000380605856 + Orbital Rotation : 0.000380605856 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665120 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701308295 Eh + Energy Change : -0.000006799992 Eh + MAX-DP : 0.000886956988 + RMS-DP : 0.000047907987 + Orbital gradient : 0.000224537446 + Orbital Rotation : 0.000899180027 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719969 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701434571 Eh + Energy Change : -0.000000126276 Eh + MAX-DP : 0.000638200773 + RMS-DP : 0.000027655432 + Orbital gradient : 0.000167854957 + Orbital Rotation : 0.000354418915 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701904028 Eh + Energy Change : -0.000000469456 Eh + MAX-DP : 0.000205552995 + RMS-DP : 0.000013838793 + Orbital gradient : 0.000054580294 + Orbital Rotation : 0.000118663598 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -382.049701924284 Eh + Energy Change : -0.000000020256 Eh + MAX-DP : 0.000099654606 + RMS-DP : 0.000006534108 + Orbital gradient : 0.000037275076 + Orbital Rotation : 0.000037888221 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658438 (UP= 34.99829219 DN= 34.99829219) + Exchange : -43.80729182 + Correlation : -2.71786273 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -382.049701954477 Eh + Energy Change : -0.000000030192 Eh + MAX-DP : 0.000030090353 + RMS-DP : 0.000002305501 + Orbital gradient : 0.000008140408 + Orbital Rotation : 0.000023314965 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658402 (UP= 34.99829201 DN= 34.99829201) + Exchange : -43.80732172 + Correlation : -2.71786584 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -382.049701954771 Eh + Energy Change : -0.000000000294 Eh + MAX-DP : 0.000014499343 + RMS-DP : 0.000001088468 + Orbital gradient : 0.000006163856 + Orbital Rotation : 0.000010678928 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658391 (UP= 34.99829195 DN= 34.99829195) + Exchange : -43.80733824 + Correlation : -2.71786761 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 31.36 (78.41%) +Average number of basis functions per batch ... 50.85 (84.75%) +Average number of large shells per batch ... 25.48 (81.23%) +Average number of large basis fcns per batch ... 42.67 (83.91%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001056175 +Integrated number of electrons ... 69.999944079 +Previous integrated no of electrons ... 69.996583969 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075813 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773600 Eh -22530.69173 eV +One Electron Energy: -1400.63739861 Eh -38113.28126 eV +Two Electron Energy: 572.64966261 Eh 15582.58952 eV + +Virial components: +Potential Energy : -757.89286093 Eh -20623.31321 eV +Kinetic Energy : 375.84210280 Eh 10227.18356 eV +Virial Ratio : 2.01651932 + + +DFT components: +N(Alpha) : 34.999972039387 electrons +N(Beta) : 34.999972039387 electrons +N(Total) : 69.999944078774 electrons +E(X) : -43.808411517934 Eh +E(C) : -2.717841546990 Eh +E(XC) : -46.526253064924 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8895e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9163e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9329e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 6.0082e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7291e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016214 -272.5550 1-Bu + 1 2.0000 -10.016166 -272.5537 1-Ag + 2 2.0000 -10.003966 -272.2217 2-Bu + 3 2.0000 -10.003965 -272.2217 2-Ag + 4 2.0000 -10.002978 -272.1949 3-Ag + 5 2.0000 -10.002976 -272.1948 3-Bu + 6 2.0000 -10.002336 -272.1774 4-Bu + 7 2.0000 -10.002193 -272.1735 4-Ag + 8 2.0000 -9.988398 -271.7981 5-Bu + 9 2.0000 -9.988398 -271.7981 5-Ag + 10 2.0000 -0.805874 -21.9290 6-Ag + 11 2.0000 -0.750278 -20.4161 6-Bu + 12 2.0000 -0.714169 -19.4335 7-Ag + 13 2.0000 -0.696263 -18.9463 7-Bu + 14 2.0000 -0.663660 -18.0591 8-Bu + 15 2.0000 -0.584902 -15.9160 8-Ag + 16 2.0000 -0.555528 -15.1167 9-Ag + 17 2.0000 -0.527813 -14.3625 9-Bu + 18 2.0000 -0.506309 -13.7774 10-Ag + 19 2.0000 -0.453939 -12.3523 11-Ag + 20 2.0000 -0.435549 -11.8519 10-Bu + 21 2.0000 -0.407403 -11.0860 11-Bu + 22 2.0000 -0.394061 -10.7229 12-Bu + 23 2.0000 -0.392403 -10.6778 12-Ag + 24 2.0000 -0.370796 -10.0899 13-Bu + 25 2.0000 -0.347375 -9.4526 14-Bu + 26 2.0000 -0.343425 -9.3451 13-Ag + 27 2.0000 -0.320802 -8.7295 1-Au + 28 2.0000 -0.307426 -8.3655 15-Bu + 29 2.0000 -0.289350 -7.8736 14-Ag + 30 2.0000 -0.283855 -7.7241 15-Ag + 31 2.0000 -0.259751 -7.0682 1-Bg + 32 2.0000 -0.208565 -5.6753 2-Au + 33 2.0000 -0.191488 -5.2107 2-Bg + 34 2.0000 -0.149270 -4.0618 3-Bg + 35 0.0000 0.041219 1.1216 3-Au + 36 0.0000 0.093868 2.5543 4-Au + 37 0.0000 0.114471 3.1149 4-Bg + 38 0.0000 0.185925 5.0593 5-Au + 39 0.0000 0.276045 7.5116 5-Bg + 40 0.0000 0.336092 9.1455 16-Ag + 41 0.0000 0.344192 9.3659 16-Bu + 42 0.0000 0.383200 10.4274 17-Bu + 43 0.0000 0.384819 10.4715 17-Ag + 44 0.0000 0.413975 11.2648 18-Ag + 45 0.0000 0.414860 11.2889 18-Bu + 46 0.0000 0.429413 11.6849 19-Bu + 47 0.0000 0.443044 12.0558 19-Ag + 48 0.0000 0.457441 12.4476 20-Bu + 49 0.0000 0.482034 13.1168 20-Ag + 50 0.0000 0.529259 14.4019 21-Ag + 51 0.0000 0.550023 14.9669 21-Bu + 52 0.0000 0.580086 15.7849 22-Ag + 53 0.0000 0.602101 16.3840 22-Bu + 54 0.0000 0.628556 17.1039 23-Bu + 55 0.0000 0.643498 17.5105 23-Ag + 56 0.0000 0.686489 18.6803 24-Ag + 57 0.0000 0.721008 19.6196 24-Bu + 58 0.0000 0.782725 21.2990 25-Ag + 59 0.0000 0.797960 21.7136 25-Bu +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -10.01621 -10.01617 -10.00397 -10.00396 -10.00298 -10.00298 + 2.00000 2.00000 2.00000 2.00000 2.00000 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-0.252399 0.320722 -0.317978 -0.336715 0.259590 + 19H 1s 0.352034 -0.252399 0.320722 0.317978 0.336715 0.259590 + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58009 0.60210 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.060938 -0.037124 0.067294 0.003175 -0.000498 -0.058710 + 0C 2s -0.362366 0.232023 -0.449165 -0.011250 -0.002662 0.405319 + 0C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 0C 1px 0.086739 0.009438 0.614583 -0.033919 0.077379 0.047606 + 0C 1py 0.162030 -0.351253 -0.026522 0.562841 -0.196522 -0.245229 + 1C 1s -0.060938 -0.037124 0.067294 -0.003175 -0.000498 0.058710 + 1C 2s 0.362366 0.232023 -0.449165 0.011250 -0.002662 -0.405319 + 1C 1pz 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 1C 1px 0.086739 -0.009438 -0.614583 -0.033919 -0.077379 0.047606 + 1C 1py 0.162030 0.351253 0.026522 0.562841 0.196522 -0.245229 + 2C 1s -0.058464 0.111720 -0.011909 -0.096605 0.003863 -0.036813 + 2C 2s 0.354154 -0.706028 0.077834 0.647774 -0.031181 0.250245 + 2C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 + 2C 1px 0.103541 0.131493 0.079792 0.109692 0.284380 -0.677595 + 2C 1py 0.167306 -0.072570 0.472080 -0.002968 -0.497031 -0.330908 + 3C 1s 0.058464 0.111720 -0.011909 0.096605 0.003863 0.036813 + 3C 2s -0.354154 -0.706028 0.077834 -0.647774 -0.031181 -0.250245 + 3C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 + 3C 1px 0.103541 -0.131493 -0.079792 0.109692 -0.284380 -0.677595 + 3C 1py 0.167306 0.072570 -0.472080 -0.002968 0.497031 -0.330908 + 4C 1s 0.066407 -0.097712 -0.049121 -0.035500 -0.002098 0.087335 + 4C 2s -0.407397 0.619761 0.317846 0.247415 0.020699 -0.600246 + 4C 1pz -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 4C 1px 0.112733 0.200852 -0.027931 -0.503714 0.308640 -0.443678 + 4C 1py 0.193443 -0.107089 0.323960 0.112893 0.580987 0.263466 + 5C 1s -0.066407 -0.097712 -0.049121 0.035500 -0.002098 -0.087335 + 5C 2s 0.407397 0.619761 0.317846 -0.247415 0.020699 0.600246 + 5C 1pz 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 5C 1px 0.112733 -0.200852 0.027931 -0.503714 -0.308640 -0.443678 + 5C 1py 0.193443 0.107089 -0.323960 0.112893 -0.580987 0.263466 + 6H 1s -0.078157 0.219416 0.252900 -0.306632 -0.448498 -0.078095 + 7H 1s 0.078157 0.219416 0.252900 0.306632 -0.448498 0.078095 + 8H 1s 0.477107 -0.333657 0.055899 -0.209797 0.519210 0.261143 + 9H 1s -0.477107 -0.333657 0.055899 0.209797 0.519210 -0.261143 + 10C 1s 0.070792 0.030577 0.075252 0.026898 0.051404 -0.060561 + 10C 2s -0.428523 -0.213651 -0.491584 -0.194467 -0.351295 0.415700 + 10C 1pz -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 + 10C 1px 0.127616 -0.068195 0.034103 -0.001741 0.132917 -0.072920 + 10C 1py -0.042285 -0.042556 -0.149637 0.269335 0.143760 0.053677 + 11C 1s -0.070792 0.030577 0.075252 -0.026898 0.051404 0.060561 + 11C 2s 0.428523 -0.213651 -0.491584 0.194467 -0.351295 -0.415700 + 11C 1pz 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 + 11C 1px 0.127616 0.068195 -0.034103 -0.001741 -0.132917 -0.072920 + 11C 1py -0.042285 0.042556 0.149637 0.269335 -0.143760 0.053677 + 12H 1s 0.300214 0.071950 0.307766 -0.148582 0.092479 -0.237701 + 13H 1s -0.300214 0.071950 0.307766 0.148582 0.092479 0.237701 + 14C 1s -0.112886 0.064595 -0.019815 -0.008971 -0.042704 0.006896 + 14C 2s 0.706809 -0.414974 0.123117 0.069445 0.290318 -0.042997 + 14C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 14C 1px -0.000678 0.355463 -0.179754 0.480868 0.249430 -0.062939 + 14C 1py -0.148054 0.194658 0.316668 0.056900 0.125699 -0.276546 + 15C 1s 0.112886 0.064595 -0.019815 0.008971 -0.042704 -0.006896 + 15C 2s -0.706809 -0.414974 0.123117 -0.069445 0.290318 0.042997 + 15C 1pz 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 15C 1px -0.000678 -0.355463 0.179754 0.480868 -0.249430 -0.062939 + 15C 1py -0.148054 -0.194658 -0.316668 0.056900 -0.125699 -0.276546 + 16H 1s -0.525358 0.295207 0.229836 -0.100356 -0.140160 -0.204422 + 17H 1s 0.525358 0.295207 0.229836 0.100356 -0.140160 0.204422 + 18H 1s -0.323980 0.475175 -0.248113 0.356201 0.064036 0.004371 + 19H 1s 0.323980 0.475175 -0.248113 -0.356201 0.064036 -0.004371 + 54 55 56 57 58 59 + 0.62856 0.64350 0.68649 0.72101 0.78273 0.79796 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.089960 0.015081 -0.016613 0.020056 -0.004991 -0.044154 + 0C 2s -0.608982 -0.090487 0.106027 -0.141436 0.033404 0.328528 + 0C 1pz 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 0C 1px -0.016885 -0.379192 0.355048 0.059334 0.066057 -0.675647 + 0C 1py -0.217842 0.057019 0.193089 0.470820 -0.701280 0.051918 + 1C 1s -0.089960 0.015081 -0.016613 -0.020056 -0.004991 0.044154 + 1C 2s 0.608982 -0.090487 0.106027 0.141436 0.033404 -0.328528 + 1C 1pz 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 + 1C 1px -0.016885 0.379192 -0.355048 0.059334 -0.066057 -0.675647 + 1C 1py -0.217842 -0.057019 -0.193089 0.470820 0.701280 0.051918 + 2C 1s 0.007326 0.027271 0.019062 -0.046102 0.007457 0.051955 + 2C 2s -0.063843 -0.191277 -0.137430 0.333542 -0.051881 -0.376778 + 2C 1pz 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 + 2C 1px 0.045652 0.420247 0.368022 0.094668 -0.487230 0.331615 + 2C 1py 0.262522 -0.187697 0.174646 0.213144 -0.324421 -0.520713 + 3C 1s -0.007326 0.027271 0.019062 0.046102 0.007457 -0.051955 + 3C 2s 0.063843 -0.191277 -0.137430 -0.333542 -0.051881 0.376778 + 3C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 3C 1px 0.045652 -0.420247 -0.368022 0.094668 0.487230 0.331615 + 3C 1py 0.262522 0.187697 -0.174646 0.213144 0.324421 -0.520713 + 4C 1s 0.035160 -0.031816 -0.016565 -0.020775 -0.007590 -0.056740 + 4C 2s -0.232121 0.218885 0.120053 0.155086 0.051489 0.413742 + 4C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 4C 1px 0.243875 0.329604 0.439176 -0.218823 -0.477433 0.308323 + 4C 1py -0.330511 -0.120265 0.095908 0.010693 0.362196 0.555130 + 5C 1s -0.035160 -0.031816 -0.016565 0.020775 -0.007590 0.056740 + 5C 2s 0.232121 0.218885 0.120053 -0.155086 0.051489 -0.413742 + 5C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 5C 1px 0.243875 -0.329604 -0.439176 -0.218823 0.477433 0.308323 + 5C 1py -0.330511 0.120265 -0.095908 0.010693 -0.362196 0.555130 + 6H 1s 0.140922 -0.209559 0.041659 -0.020900 -0.007357 -0.269644 + 7H 1s -0.140922 -0.209559 0.041659 0.020900 -0.007357 0.269644 + 8H 1s 0.002099 -0.057246 0.196136 -0.104540 0.039220 0.277879 + 9H 1s -0.002099 -0.057246 0.196136 0.104540 0.039220 -0.277879 + 10C 1s -0.023247 -0.041164 -0.041830 -0.061519 -0.027364 0.012742 + 10C 2s 0.178786 0.285753 0.327853 0.466436 0.217449 -0.078449 + 10C 1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 + 10C 1px -0.525462 0.260479 -0.635943 -0.358053 -0.243856 -0.359191 + 10C 1py 0.226427 -0.513378 -0.218910 -0.676401 -0.476525 -0.038108 + 11C 1s 0.023247 -0.041164 -0.041830 0.061519 -0.027364 -0.012742 + 11C 2s -0.178786 0.285753 0.327853 -0.466436 0.217449 0.078449 + 11C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 + 11C 1px -0.525462 -0.260479 0.635943 -0.358053 0.243856 -0.359191 + 11C 1py 0.226427 0.513378 0.218910 -0.676401 0.476525 -0.038108 + 12H 1s -0.350423 0.314783 -0.147451 0.170976 0.157511 -0.048119 + 13H 1s 0.350423 0.314783 -0.147451 -0.170976 0.157511 0.048119 + 14C 1s 0.018567 0.031367 0.049042 0.071315 0.041658 0.009599 + 14C 2s -0.131747 -0.227370 -0.366802 -0.538077 -0.325626 -0.081873 + 14C 1pz -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 + 14C 1px 0.320983 -0.555303 -0.100741 -0.467934 -0.273249 0.034375 + 14C 1py -0.482234 0.079002 -0.605272 -0.478095 -0.304149 -0.216333 + 15C 1s -0.018567 0.031367 0.049042 -0.071315 0.041658 -0.009599 + 15C 2s 0.131747 -0.227370 -0.366802 0.538077 -0.325626 0.081873 + 15C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 15C 1px 0.320983 0.555303 0.100741 -0.467934 0.273249 0.034375 + 15C 1py -0.482234 -0.079002 0.605272 -0.478095 0.304149 -0.216333 + 16H 1s -0.362849 0.289208 -0.262853 -0.009822 -0.032403 -0.137206 + 17H 1s 0.362849 0.289208 -0.262853 0.009822 -0.032403 0.137206 + 18H 1s 0.338923 -0.330796 0.115931 -0.093362 -0.047914 0.064770 + 19H 1s -0.338923 -0.330796 0.115931 0.093362 -0.047914 -0.064770 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004414 + 1 C : -0.004414 + 2 C : -0.076372 + 3 C : -0.076372 + 4 C : -0.076862 + 5 C : -0.076862 + 6 H : 0.077630 + 7 H : 0.077630 + 8 H : 0.079047 + 9 H : 0.079047 + 10 C : -0.076232 + 11 C : -0.076232 + 12 H : 0.076413 + 13 H : 0.076413 + 14 C : -0.154102 + 15 C : -0.154102 + 16 H : 0.075882 + 17 H : 0.075882 + 18 H : 0.079009 + 19 H : 0.079009 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136749 s : 3.136749 + pz : 0.993562 p : 2.867666 + px : 0.928748 + py : 0.945357 + 1 C s : 3.136749 s : 3.136749 + pz : 0.993562 p : 2.867666 + px : 0.928748 + py : 0.945357 + 2 C s : 3.150877 s : 3.150877 + pz : 1.001333 p : 2.925494 + px : 0.956110 + py : 0.968051 + 3 C s : 3.150877 s : 3.150877 + pz : 1.001333 p : 2.925494 + px : 0.956110 + py : 0.968051 + 4 C s : 3.148668 s : 3.148668 + pz : 1.000908 p : 2.928194 + px : 0.955575 + py : 0.971711 + 5 C s : 3.148668 s : 3.148668 + pz : 1.000908 p : 2.928194 + px : 0.955575 + py : 0.971711 + 6 H s : 0.922370 s : 0.922370 + 7 H s : 0.922370 s : 0.922370 + 8 H s : 0.920953 s : 0.920953 + 9 H s : 0.920953 s : 0.920953 + 10 C s : 3.153813 s : 3.153813 + pz : 0.998131 p : 2.922419 + px : 0.935025 + py : 0.989262 + 11 C s : 3.153813 s : 3.153813 + pz : 0.998131 p : 2.922419 + px : 0.935025 + py : 0.989262 + 12 H s : 0.923587 s : 0.923587 + 13 H s : 0.923587 s : 0.923587 + 14 C s : 3.168755 s : 3.168755 + pz : 1.006065 p : 2.985347 + px : 0.992117 + py : 0.987164 + 15 C s : 3.168755 s : 3.168755 + pz : 1.006065 p : 2.985347 + px : 0.992117 + py : 0.987164 + 16 H s : 0.924118 s : 0.924118 + 17 H s : 0.924118 s : 0.924118 + 18 H s : 0.920991 s : 0.920991 + 19 H s : 0.920991 s : 0.920991 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9780 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9780 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003675 + 1 C : 0.003675 + 2 C : -0.043657 + 3 C : -0.043657 + 4 C : -0.044010 + 5 C : -0.044010 + 6 H : 0.041951 + 7 H : 0.041951 + 8 H : 0.043551 + 9 H : 0.043551 + 10 C : -0.038936 + 11 C : -0.038936 + 12 H : 0.040839 + 13 H : 0.040839 + 14 C : -0.091116 + 15 C : -0.091116 + 16 H : 0.042871 + 17 H : 0.042871 + 18 H : 0.044832 + 19 H : 0.044832 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032263 s : 3.032263 + pz : 0.992644 p : 2.964062 + px : 0.974553 + py : 0.996864 + 1 C s : 3.032263 s : 3.032263 + pz : 0.992644 p : 2.964062 + px : 0.974553 + py : 0.996864 + 2 C s : 3.031744 s : 3.031744 + pz : 1.001649 p : 3.011913 + px : 1.005629 + py : 1.004634 + 3 C s : 3.031744 s : 3.031744 + pz : 1.001649 p : 3.011913 + px : 1.005629 + py : 1.004634 + 4 C s : 3.029409 s : 3.029409 + pz : 1.001318 p : 3.014601 + px : 1.005060 + py : 1.008223 + 5 C s : 3.029409 s : 3.029409 + pz : 1.001318 p : 3.014601 + px : 1.005060 + py : 1.008223 + 6 H s : 0.958049 s : 0.958049 + 7 H s : 0.958049 s : 0.958049 + 8 H s : 0.956449 s : 0.956449 + 9 H s : 0.956449 s : 0.956449 + 10 C s : 3.033508 s : 3.033508 + pz : 0.997505 p : 3.005428 + px : 0.982727 + py : 1.025196 + 11 C s : 3.033508 s : 3.033508 + pz : 0.997505 p : 3.005428 + px : 0.982727 + py : 1.025196 + 12 H s : 0.959161 s : 0.959161 + 13 H s : 0.959161 s : 0.959161 + 14 C s : 3.033021 s : 3.033021 + pz : 1.006883 p : 3.058096 + px : 1.024949 + py : 1.026264 + 15 C s : 3.033021 s : 3.033021 + pz : 1.006883 p : 3.058096 + px : 1.024949 + py : 1.026264 + 16 H s : 0.957129 s : 0.957129 + 17 H s : 0.957129 s : 0.957129 + 18 H s : 0.955168 s : 0.955168 + 19 H s : 0.955168 s : 0.955168 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01621 -10.01617 -10.00397 -10.00396 -10.00298 -10.00298 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.6 19.7 + 3 C s 0.0 0.0 0.0 0.0 20.6 19.7 + 4 C s 0.0 0.0 0.0 0.0 29.3 30.1 + 5 C s 0.0 0.0 0.0 0.0 29.3 30.1 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00234 -10.00219 -9.98840 -9.98840 -0.80587 -0.75028 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.2 29.3 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.2 29.3 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.7 20.6 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.7 20.6 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71417 -0.69626 -0.66366 -0.58490 -0.55553 -0.52781 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.3 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.3 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 0.2 6.4 +13 H s 2.6 0.0 0.5 1.7 0.2 6.4 +14 C s 14.8 0.2 12.0 6.2 1.3 5.7 +14 C px 0.6 0.0 0.0 0.3 0.7 1.2 +14 C py 1.1 0.0 0.4 0.6 0.0 4.6 +15 C s 14.8 0.2 12.0 6.2 1.3 5.7 +15 C px 0.6 0.0 0.0 0.3 0.7 1.2 +15 C py 1.1 0.0 0.4 0.6 0.0 4.6 +16 H s 2.4 0.1 2.2 3.0 0.1 5.8 +17 H s 2.4 0.1 2.2 3.0 0.1 5.8 +18 H s 2.5 0.0 3.0 2.6 1.1 3.6 +19 H s 2.5 0.0 3.0 2.6 1.1 3.6 + + 18 19 20 21 22 23 + -0.50631 -0.45394 -0.43555 -0.40740 -0.39406 -0.39240 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 0 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 0 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 1 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 1 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 1 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 2 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 2 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 2 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 3 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 3 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 3 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 4 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 4 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 4 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 5 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 5 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 5 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 6 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 7 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 8 H s 5.8 1.4 0.6 8.0 2.6 1.9 + 9 H s 5.8 1.4 0.6 8.0 2.6 1.9 +10 C s 2.7 1.2 0.2 0.1 0.0 0.4 +10 C px 0.0 7.4 3.5 2.2 4.5 0.2 +10 C py 1.0 1.5 7.1 0.5 0.7 10.5 +11 C s 2.7 1.2 0.2 0.1 0.0 0.4 +11 C px 0.0 7.4 3.5 2.2 4.5 0.2 +11 C py 1.0 1.5 7.1 0.5 0.7 10.5 +12 H s 2.6 4.1 3.9 0.1 0.0 3.0 +13 H s 2.6 4.1 3.9 0.1 0.0 3.0 +14 C s 2.4 0.3 0.1 0.2 0.0 0.0 +14 C px 1.0 0.4 9.1 2.3 1.2 17.9 +14 C py 1.9 8.4 0.6 1.5 9.4 0.6 +15 C s 2.4 0.3 0.1 0.2 0.0 0.0 +15 C px 1.0 0.4 9.1 2.3 1.2 17.9 +15 C py 1.9 8.4 0.6 1.5 9.4 0.6 +16 H s 1.9 5.6 0.8 0.3 6.8 0.1 +17 H s 1.9 5.6 0.8 0.3 6.8 0.1 +18 H s 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5.8 + 5 C py 7.6 0.2 0.2 0.0 2.5 1.8 + 6 H s 8.5 0.0 3.1 0.0 0.2 0.0 + 7 H s 8.5 0.0 3.1 0.0 0.2 0.0 + 8 H s 6.4 0.3 0.0 0.0 0.3 6.4 + 9 H s 6.4 0.3 0.0 0.0 0.3 6.4 +10 C s 0.0 0.0 0.4 0.0 0.0 0.4 +10 C pz 0.0 0.0 0.0 4.7 0.0 0.0 +10 C px 0.7 3.0 0.3 0.0 5.5 7.9 +10 C py 0.0 7.3 6.8 0.0 4.7 0.0 +11 C s 0.0 0.0 0.4 0.0 0.0 0.4 +11 C pz 0.0 0.0 0.0 4.7 0.0 0.0 +11 C px 0.7 3.0 0.3 0.0 5.5 7.9 +11 C py 0.0 7.3 6.8 0.0 4.7 0.0 +12 H s 0.0 2.8 5.2 0.0 7.8 0.4 +13 H s 0.0 2.8 5.2 0.0 7.8 0.4 +14 C s 0.0 0.1 0.0 0.0 0.0 0.0 +14 C pz 0.0 0.0 0.0 1.3 0.0 0.0 +14 C px 0.1 7.0 1.6 0.0 4.0 2.4 +14 C py 0.9 3.3 11.4 0.0 4.1 0.3 +15 C s 0.0 0.1 0.0 0.0 0.0 0.0 +15 C pz 0.0 0.0 0.0 1.3 0.0 0.0 +15 C px 0.1 7.0 1.6 0.0 4.0 2.4 +15 C py 0.9 3.3 11.4 0.0 4.1 0.3 +16 H s 0.4 0.3 9.0 0.0 6.1 0.3 +17 H s 0.4 0.3 9.0 0.0 6.1 0.3 +18 H s 0.0 3.2 2.5 0.0 5.2 2.0 +19 H s 0.0 3.2 2.5 0.0 5.2 2.0 + + 30 31 32 33 34 35 + -0.28385 -0.25975 -0.20856 -0.19149 -0.14927 0.04122 + 2.00000 2.00000 2.00000 2.00000 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0.0 0.0 1.0 0.0 + 3 C pz 26.2 4.3 1.9 12.9 0.0 0.0 + 3 C px 0.0 0.0 0.0 0.0 0.4 0.2 + 3 C py 0.0 0.0 0.0 0.0 3.4 5.2 + 4 C s 0.0 0.0 0.0 0.0 2.2 0.2 + 4 C pz 23.7 4.0 2.7 13.1 0.0 0.0 + 4 C px 0.0 0.0 0.0 0.0 0.3 0.2 + 4 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 5 C s 0.0 0.0 0.0 0.0 2.2 0.2 + 5 C pz 23.7 4.0 2.7 13.1 0.0 0.0 + 5 C px 0.0 0.0 0.0 0.0 0.3 0.2 + 5 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 6 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 7 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 8 H s 0.0 0.0 0.0 0.0 6.9 3.0 + 9 H s 0.0 0.0 0.0 0.0 6.9 3.0 +10 C s 0.0 0.0 0.0 0.0 1.8 0.0 +10 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +10 C px 0.0 0.0 0.0 0.0 6.5 3.3 +10 C py 0.0 0.0 0.0 0.0 1.4 4.0 +11 C s 0.0 0.0 0.0 0.0 1.8 0.0 +11 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +11 C px 0.0 0.0 0.0 0.0 6.5 3.3 +11 C py 0.0 0.0 0.0 0.0 1.4 4.0 +12 H s 0.0 0.0 0.0 0.0 1.0 7.7 +13 H s 0.0 0.0 0.0 0.0 1.0 7.7 +14 C s 0.0 0.0 0.0 0.0 1.2 0.0 +14 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +14 C px 0.0 0.0 0.0 0.0 1.4 2.0 +14 C py 0.0 0.0 0.0 0.0 0.5 3.2 +15 C s 0.0 0.0 0.0 0.0 1.2 0.0 +15 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +15 C px 0.0 0.0 0.0 0.0 1.4 2.0 +15 C py 0.0 0.0 0.0 0.0 0.5 3.2 +16 H s 0.0 0.0 0.0 0.0 0.5 4.3 +17 H s 0.0 0.0 0.0 0.0 0.5 4.3 +18 H s 0.0 0.0 0.0 0.0 5.0 3.2 +19 H s 0.0 0.0 0.0 0.0 5.0 3.2 + + 42 43 44 45 46 47 + 0.38320 0.38482 0.41397 0.41486 0.42941 0.44304 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 0 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 0 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 1 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 1 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 1 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 2 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 2 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 2 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 3 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 3 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 3 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 4 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 4 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 4 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 5 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 5 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 5 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 6 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 7 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 8 H s 6.4 3.3 1.5 4.1 0.1 1.1 + 9 H s 6.4 3.3 1.5 4.1 0.1 1.1 +10 C s 6.7 3.3 0.7 1.7 4.7 5.9 +10 C px 5.3 0.6 1.4 0.6 0.0 0.2 +10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58009 0.60210 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.1 7.3 2.0 4.2 0.2 0.0 +19 H s 3.1 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62856 0.64350 0.68649 0.72101 0.78273 0.79796 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0044 6.0000 -0.0044 3.9731 3.9731 0.0000 + 1 C 6.0044 6.0000 -0.0044 3.9731 3.9731 0.0000 + 2 C 6.0764 6.0000 -0.0764 3.9693 3.9693 0.0000 + 3 C 6.0764 6.0000 -0.0764 3.9693 3.9693 0.0000 + 4 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0762 6.0000 -0.0762 3.9681 3.9681 0.0000 + 11 C 6.0762 6.0000 -0.0762 3.9681 3.9681 0.0000 + 12 H 0.9236 1.0000 0.0764 0.9942 0.9942 0.0000 + 13 H 0.9236 1.0000 0.0764 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9241 1.0000 0.0759 0.9942 0.9942 0.0000 + 17 H 0.9241 1.0000 0.0759 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0664 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0664 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.460 sec +Sum of individual times .... 3.125 sec ( 90.3%) + +Fock matrix formation .... 2.533 sec ( 73.2%) + XC integration .... 0.384 sec ( 15.2% of F) + Basis function eval. .... 0.207 sec ( 53.9% of XC) + Density eval. .... 0.047 sec ( 12.3% of XC) + XC-Functional eval. .... 0.050 sec ( 13.0% of XC) + XC-Potential eval. .... 0.039 sec ( 10.1% of XC) +Diagonalization .... 0.002 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.005 sec ( 0.1%) +Initial guess .... 0.110 sec ( 3.2%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) +Grid generation .... 0.472 sec ( 13.6%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758129877 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000722849 -0.000342224 0.000000000 + 2 C : 0.000722857 0.000342224 0.000000000 + 3 C : 0.001245032 -0.000003165 0.000000000 + 4 C : -0.001245035 0.000003163 0.000000000 + 5 C : 0.000410526 -0.001180271 -0.000000000 + 6 C : -0.000410526 0.001180270 0.000000000 + 7 H : -0.000190967 -0.000042645 -0.000000000 + 8 H : 0.000190967 0.000042641 -0.000000000 + 9 H : -0.000388974 0.000775947 -0.000000000 + 10 H : 0.000388974 -0.000775948 -0.000000000 + 11 C : 0.000732022 -0.000324442 -0.000000000 + 12 C : -0.000732027 0.000324442 -0.000000000 + 13 H : -0.000538727 0.000124557 -0.000000000 + 14 H : 0.000538722 -0.000124555 0.000000000 + 15 C : -0.000125047 0.000176999 0.000000000 + 16 C : 0.000125049 -0.000176998 0.000000000 + 17 H : 0.000355070 0.000269877 0.000000000 + 18 H : -0.000355068 -0.000269875 -0.000000000 + 19 H : -0.000196079 0.000019389 -0.000000000 + 20 H : 0.000196080 -0.000019388 0.000000000 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0033983997 +RMS gradient ... 0.0004387315 +MAX gradient ... 0.0012450354 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.067 sec + +One electron gradient .... 0.014 sec ( 1.3%) +Prescreening matrices .... 0.003 sec ( 0.3%) +Two electron gradient .... 0.400 sec ( 37.5%) +XC gradient .... 0.567 sec ( 53.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050758130 Eh +Current gradient norm .... 0.003398400 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999962265 +Lowest eigenvalues of augmented Hessian: + -0.000028624 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.008687569 +The final length of the internal step .... 0.008687569 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009157501 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0034837949 RMS(Int)= 2.0943953017 + Iter 1: RMS(Cart)= 0.0000041824 RMS(Int)= 0.0000028926 + Iter 2: RMS(Cart)= 0.0000000114 RMS(Int)= 0.0000000057 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0003512781 0.0001000000 NO + MAX gradient 0.0007850565 0.0003000000 NO + RMS step 0.0009157501 0.0020000000 YES + MAX step 0.0022062505 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.13 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4220 -0.000584 0.0006 1.4226 + 2. B(C 3,C 1) 1.4220 -0.000584 0.0006 1.4226 + 3. B(C 4,C 2) 1.4025 0.000039 -0.0000 1.4024 + 4. B(C 4,C 1) 1.4220 0.000478 -0.0005 1.4215 + 5. B(C 5,C 0) 1.4220 0.000478 -0.0005 1.4215 + 6. B(C 5,C 3) 1.4025 0.000039 -0.0000 1.4024 + 7. B(H 6,C 2) 1.0987 -0.000058 0.0001 1.0988 + 8. B(H 7,C 3) 1.0987 -0.000058 0.0001 1.0988 + 9. B(H 8,C 4) 1.0970 -0.000482 0.0007 1.0977 + 10. B(H 9,C 5) 1.0970 -0.000482 0.0007 1.0977 + 11. B(C 10,C 1) 1.4978 -0.000222 0.0003 1.4981 + 12. B(C 11,C 0) 1.4978 -0.000222 0.0003 1.4981 + 13. B(H 12,C 10) 1.1010 0.000320 -0.0005 1.1005 + 14. B(H 13,C 11) 1.1010 0.000320 -0.0005 1.1005 + 15. B(C 14,C 10) 1.3442 -0.000378 0.0003 1.3445 + 16. B(C 15,C 11) 1.3442 -0.000378 0.0003 1.3445 + 17. B(H 16,C 14) 1.0960 -0.000135 0.0002 1.0962 + 18. B(H 17,C 15) 1.0960 -0.000135 0.0002 1.0962 + 19. B(H 18,C 14) 1.0967 0.000195 -0.0003 1.0964 + 20. B(H 19,C 15) 1.0967 0.000195 -0.0003 1.0964 + 21. A(C 2,C 0,C 5) 117.98 0.000749 -0.11 117.87 + 22. A(C 2,C 0,C 11) 119.12 -0.000132 0.02 119.14 + 23. A(C 5,C 0,C 11) 122.90 -0.000617 0.09 122.99 + 24. A(C 3,C 1,C 10) 119.12 -0.000132 0.02 119.14 + 25. A(C 4,C 1,C 10) 122.90 -0.000617 0.09 122.99 + 26. A(C 3,C 1,C 4) 117.98 0.000749 -0.11 117.87 + 27. A(C 0,C 2,C 4) 121.15 -0.000785 0.11 121.26 + 28. A(C 0,C 2,H 6) 119.20 0.000584 -0.09 119.11 + 29. A(C 4,C 2,H 6) 119.65 0.000201 -0.02 119.63 + 30. A(C 1,C 3,C 5) 121.15 -0.000785 0.11 121.26 + 31. A(C 5,C 3,H 7) 119.65 0.000201 -0.02 119.63 + 32. A(C 1,C 3,H 7) 119.20 0.000584 -0.09 119.11 + 33. A(C 1,C 4,C 2) 120.87 0.000036 -0.01 120.87 + 34. A(C 1,C 4,H 8) 119.42 -0.000763 0.13 119.55 + 35. A(C 2,C 4,H 8) 119.70 0.000727 -0.12 119.58 + 36. A(C 3,C 5,H 9) 119.70 0.000727 -0.12 119.58 + 37. A(C 0,C 5,C 3) 120.87 0.000036 -0.01 120.87 + 38. A(C 0,C 5,H 9) 119.42 -0.000763 0.13 119.55 + 39. A(H 12,C 10,C 14) 118.79 -0.000226 0.04 118.83 + 40. A(C 1,C 10,C 14) 126.58 -0.000488 0.07 126.65 + 41. A(C 1,C 10,H 12) 114.63 0.000714 -0.12 114.51 + 42. A(H 13,C 11,C 15) 118.79 -0.000226 0.04 118.83 + 43. A(C 0,C 11,C 15) 126.58 -0.000488 0.07 126.65 + 44. A(C 0,C 11,H 13) 114.63 0.000714 -0.12 114.51 + 45. A(H 16,C 14,H 18) 116.22 0.000286 -0.05 116.17 + 46. A(C 10,C 14,H 18) 121.29 0.000308 -0.05 121.25 + 47. A(C 10,C 14,H 16) 122.49 -0.000594 0.10 122.58 + 48. A(H 17,C 15,H 19) 116.22 0.000286 -0.05 116.17 + 49. A(C 11,C 15,H 19) 121.29 0.000308 -0.05 121.25 + 50. A(C 11,C 15,H 17) 122.49 -0.000594 0.10 122.58 + 51. D(H 6,C 2,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 53. D(C 4,C 2,C 0,C 5) 0.00 -0.000000 0.00 0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 56. D(H 7,C 3,C 1,C 10) 0.00 -0.000000 0.00 0.00 + 57. D(C 5,C 3,C 1,C 4) 0.00 -0.000000 0.00 0.00 + 58. D(H 7,C 3,C 1,C 4) 180.00 -0.000000 0.00 180.00 + 59. D(C 1,C 4,C 2,H 6) 180.00 0.000000 -0.00 180.00 + 60. D(C 1,C 4,C 2,C 0) 0.00 0.000000 -0.00 -0.00 + 61. D(H 8,C 4,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 62. D(H 8,C 4,C 1,C 3) 180.00 0.000000 -0.00 180.00 + 63. D(C 2,C 4,C 1,C 10) 180.00 0.000000 -0.00 180.00 + 64. D(H 8,C 4,C 2,C 0) 180.00 -0.000000 0.00 180.00 + 65. D(C 2,C 4,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 66. D(H 8,C 4,C 2,H 6) 0.00 0.000000 -0.00 -0.00 + 67. D(H 9,C 5,C 3,H 7) 0.00 0.000000 -0.00 -0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 0.000000 -0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) 0.00 0.000000 -0.00 -0.00 + 70. D(H 9,C 5,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 71. D(H 9,C 5,C 0,C 2) 180.00 0.000000 -0.00 180.00 + 72. D(H 9,C 5,C 3,C 1) 180.00 -0.000000 0.00 180.00 + 73. D(C 3,C 5,C 0,C 11) 180.00 -0.000000 0.00 180.00 + 74. D(C 3,C 5,C 0,C 2) 0.00 -0.000000 0.00 0.00 + 75. D(C 14,C 10,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 76. D(C 14,C 10,C 1,C 3) 180.00 0.000000 -0.00 180.00 + 77. D(H 12,C 10,C 1,C 4) 180.00 0.000000 -0.00 180.00 + 78. D(H 12,C 10,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 79. D(C 15,C 11,C 0,C 2) 180.00 -0.000000 0.00 180.00 + 80. D(H 13,C 11,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 81. D(H 13,C 11,C 0,C 2) 0.00 -0.000000 0.00 0.00 + 82. D(C 15,C 11,C 0,C 5) 0.00 -0.000000 0.00 0.00 + 83. D(H 18,C 14,C 10,H 12) 0.00 0.000000 -0.00 -0.00 + 84. D(H 18,C 14,C 10,C 1) 180.00 -0.000000 0.00 180.00 + 85. D(H 16,C 14,C 10,H 12) 180.00 0.000000 -0.00 180.00 + 86. D(H 16,C 14,C 10,C 1) 0.00 0.000000 -0.00 -0.00 + 87. D(H 19,C 15,C 11,H 13) 0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) 180.00 0.000000 -0.00 180.00 + 89. D(H 17,C 15,C 11,H 13) 180.00 -0.000000 0.00 180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.434985 0.001651 -0.000000 + C -1.434985 -0.001651 0.000000 + C 0.699898 -1.216308 0.000000 + C -0.699898 1.216308 -0.000000 + C -0.702529 -1.219937 0.000000 + C 0.702529 1.219937 -0.000000 + H 1.245548 -2.170058 0.000000 + H -1.245548 2.170058 0.000000 + H -1.242009 -2.175968 0.000000 + H 1.242009 2.175968 -0.000000 + C -2.932221 0.049935 0.000000 + C 2.932221 -0.049935 -0.000000 + H -3.354070 1.066371 0.000000 + H 3.354070 -1.066371 -0.000000 + C -3.771515 -1.000435 -0.000000 + C 3.771515 1.000435 -0.000000 + H -3.418418 -2.038187 -0.000000 + H 3.418418 2.038187 0.000000 + H -4.858815 -0.859669 -0.000000 + H 4.858815 0.859669 -0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.711730 0.003121 -0.000000 + 1 C 6.0000 0 12.011 -2.711730 -0.003121 0.000000 + 2 C 6.0000 0 12.011 1.322616 -2.298489 0.000000 + 3 C 6.0000 0 12.011 -1.322616 2.298489 -0.000000 + 4 C 6.0000 0 12.011 -1.327588 -2.305346 0.000000 + 5 C 6.0000 0 12.011 1.327588 2.305346 -0.000000 + 6 H 1.0000 0 1.008 2.353745 -4.100816 0.000000 + 7 H 1.0000 0 1.008 -2.353745 4.100816 0.000000 + 8 H 1.0000 0 1.008 -2.347057 -4.111983 0.000000 + 9 H 1.0000 0 1.008 2.347057 4.111983 -0.000000 + 10 C 6.0000 0 12.011 -5.541094 0.094364 0.000000 + 11 C 6.0000 0 12.011 5.541094 -0.094364 -0.000000 + 12 H 1.0000 0 1.008 -6.338273 2.015149 0.000000 + 13 H 1.0000 0 1.008 6.338273 -2.015149 -0.000000 + 14 C 6.0000 0 12.011 -7.127130 -1.890549 -0.000000 + 15 C 6.0000 0 12.011 7.127130 1.890549 -0.000000 + 16 H 1.0000 0 1.008 -6.459874 -3.851616 -0.000000 + 17 H 1.0000 0 1.008 6.459874 3.851616 0.000000 + 18 H 1.0000 0 1.008 -9.181830 -1.624538 -0.000000 + 19 H 1.0000 0 1.008 9.181830 1.624538 -0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.869972850535 0.00000000 0.00000000 + C 1 2 0 1.422595467721 58.82141111 0.00000000 + C 2 1 3 1.422595473769 58.82141108 180.00000000 + C 3 1 2 1.402432278467 121.26090085 0.00000000 + C 4 2 1 1.402432277955 121.26090078 0.00000000 + H 3 1 2 1.098805428782 119.11304652 180.00000000 + H 4 2 1 1.098805433013 119.11304684 180.00000085 + H 5 3 1 1.097740329842 119.58389722 180.00000000 + H 6 4 2 1.097740330805 119.58389716 180.00000000 + C 2 1 3 1.498123750369 177.96075012 180.00000000 + C 1 2 3 1.498123755126 177.96075000 0.00000000 + H 11 2 5 1.100498796347 114.51312072 180.00000000 + H 12 1 6 1.100498802105 114.51312204 180.00000000 + C 11 2 5 1.344504748178 126.65314186 0.00000000 + C 12 1 6 1.344504743132 126.65314061 0.00000000 + H 15 11 2 1.096178212856 122.58258435 0.00000000 + H 16 12 1 1.096178210055 122.58258379 0.00000000 + H 15 11 2 1.096374231667 121.24972709 180.00000085 + H 16 12 1 1.096374229537 121.24972709 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.423462699300 0.00000000 0.00000000 + C 1 2 0 2.688315833350 58.82141111 0.00000000 + C 2 1 3 2.688315844780 58.82141108 180.00000000 + C 3 1 2 2.650212927673 121.26090085 0.00000000 + C 4 2 1 2.650212926707 121.26090078 0.00000000 + H 3 1 2 2.076441334863 119.11304652 180.00000000 + H 4 2 1 2.076441342859 119.11304684 180.00000085 + H 5 3 1 2.074428589563 119.58389722 180.00000000 + H 6 4 2 2.074428591381 119.58389716 180.00000000 + C 2 1 3 2.831043602921 177.96075012 180.00000000 + C 1 2 3 2.831043611910 177.96075000 0.00000000 + H 11 2 5 2.079641335806 114.51312072 180.00000000 + H 12 1 6 2.079641346687 114.51312204 180.00000000 + C 11 2 5 2.540745759813 126.65314186 0.00000000 + C 12 1 6 2.540745750277 126.65314061 0.00000000 + H 15 11 2 2.071476616269 122.58258435 0.00000000 + H 16 12 1 2.071476610976 122.58258379 0.00000000 + H 15 11 2 2.071847038139 121.24972709 180.00000085 + H 16 12 1 2.071847034114 121.24972709 180.00000000 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +Warning: Geometry matches/Basis set matches and symmetry is to be used + We proceed in good trust that the input orbitals and irreps are correct +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22570 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22570 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.36 (80.90%) +Average number of basis functions per batch ... 52.14 (86.90%) +Average number of large shells per batch ... 27.24 (84.18%) +Average number of large basis fcns per batch ... 45.20 (86.68%) +Maximum spatial batch extension ... 3.47, 4.10, 22.17 au +Average spatial batch extension ... 0.44, 0.52, 1.04 au + +Time for grid setup = 0.061 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -382.04972023 -382.0497202292 0.000362 0.000362 0.000938 0.000066 + *** Restarting incremental Fock matrix formation *** + 1 -382.04972555 -0.0000053202 0.000096 0.000102 0.000327 0.000023 + 2 -382.04972596 -0.0000004114 0.000012 0.000033 0.000074 0.000005 + 3 -382.04972596 0.0000000018 0.000018 0.000022 0.000061 0.000003 + 4 -382.04972597 -0.0000000062 0.000003 0.000010 0.000020 0.000001 + 5 -382.04972596 0.0000000007 0.000004 0.000005 0.000012 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87166 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87166 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 31.37 (78.41%) +Average number of basis functions per batch ... 50.86 (84.76%) +Average number of large shells per batch ... 25.48 (81.22%) +Average number of large basis fcns per batch ... 42.67 (83.90%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001052720 +Integrated number of electrons ... 69.999948639 +Previous integrated no of electrons ... 69.996594389 +Total Energy : -382.05077868 Eh -10396.13022 eV + Last Energy change ... -5.8589e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.7089e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** +Total SCF time: 0 days 0 hours 0 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050778684795 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000488065 0.000109419 -0.000000001 + 2 C : 0.000488065 -0.000109421 -0.000000001 + 3 C : 0.000497958 -0.000027604 0.000000001 + 4 C : -0.000497957 0.000027604 0.000000001 + 5 C : 0.000383856 -0.000267415 0.000000001 + 6 C : -0.000383854 0.000267415 -0.000000002 + 7 H : -0.000104176 -0.000040375 0.000000001 + 8 H : 0.000104175 0.000040375 0.000000000 + 9 H : -0.000439583 0.000176307 0.000000001 + 10 H : 0.000439585 -0.000176306 -0.000000000 + 11 C : 0.000331820 0.000161965 0.000000005 + 12 C : -0.000331817 -0.000161965 -0.000000001 + 13 H : -0.000198769 -0.000159887 0.000000001 + 14 H : 0.000198769 0.000159887 -0.000000000 + 15 C : -0.000517889 0.000048634 -0.000000004 + 16 C : 0.000517886 -0.000048634 0.000000001 + 17 H : 0.000191024 0.000065914 -0.000000001 + 18 H : -0.000191026 -0.000065915 0.000000000 + 19 H : 0.000064338 -0.000033890 0.000000000 + 20 H : -0.000064339 0.000033893 0.000000000 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0017161962 +RMS gradient ... 0.0002215600 +MAX gradient ... 0.0005178890 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.009 sec + +One electron gradient .... 0.014 sec ( 1.4%) +Prescreening matrices .... 0.003 sec ( 0.3%) +Two electron gradient .... 0.400 sec ( 39.7%) +XC gradient .... 0.514 sec ( 51.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050778685 Eh +Current gradient norm .... 0.001716196 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999965793 +Lowest eigenvalues of augmented Hessian: + -0.000012500 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.008271498 +The final length of the internal step .... 0.008271498 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0008718925 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0027143195 RMS(Int)= 2.5650997619 + Iter 1: RMS(Cart)= 0.0000036096 RMS(Int)= 0.0000026614 + Iter 2: RMS(Cart)= 0.0000000112 RMS(Int)= 0.0000000060 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000205549 0.0000050000 NO + RMS gradient 0.0001606705 0.0001000000 NO + MAX gradient 0.0004867814 0.0003000000 NO + RMS step 0.0008718925 0.0020000000 YES + MAX step 0.0027213056 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.16 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4226 -0.000093 0.0002 1.4228 + 2. B(C 3,C 1) 1.4226 -0.000093 0.0002 1.4228 + 3. B(C 4,C 2) 1.4024 0.000044 -0.0001 1.4024 + 4. B(C 4,C 1) 1.4215 0.000043 -0.0001 1.4214 + 5. B(C 5,C 0) 1.4215 0.000043 -0.0001 1.4214 + 6. B(C 5,C 3) 1.4024 0.000044 -0.0001 1.4024 + 7. B(H 6,C 2) 1.0988 -0.000017 0.0001 1.0989 + 8. B(H 7,C 3) 1.0988 -0.000017 0.0001 1.0989 + 9. B(H 8,C 4) 1.0977 0.000062 -0.0000 1.0977 + 10. B(H 9,C 5) 1.0977 0.000062 -0.0000 1.0977 + 11. B(C 10,C 1) 1.4981 0.000128 -0.0002 1.4979 + 12. B(C 11,C 0) 1.4981 0.000128 -0.0002 1.4979 + 13. B(H 12,C 10) 1.1005 -0.000075 0.0001 1.1006 + 14. B(H 13,C 11) 1.1005 -0.000075 0.0001 1.1006 + 15. B(C 14,C 10) 1.3445 0.000109 -0.0001 1.3444 + 16. B(C 15,C 11) 1.3445 0.000109 -0.0001 1.3444 + 17. B(H 16,C 14) 1.0962 0.000004 0.0000 1.0962 + 18. B(H 17,C 15) 1.0962 0.000004 0.0000 1.0962 + 19. B(H 18,C 14) 1.0964 -0.000070 0.0001 1.0965 + 20. B(H 19,C 15) 1.0964 -0.000070 0.0001 1.0965 + 21. A(C 2,C 0,C 5) 117.87 0.000317 -0.09 117.78 + 22. A(C 2,C 0,C 11) 119.14 -0.000047 0.01 119.15 + 23. A(C 5,C 0,C 11) 122.99 -0.000269 0.08 123.07 + 24. A(C 3,C 1,C 10) 119.14 -0.000048 0.01 119.15 + 25. A(C 4,C 1,C 10) 122.99 -0.000269 0.08 123.07 + 26. A(C 3,C 1,C 4) 117.87 0.000317 -0.09 117.78 + 27. A(C 0,C 2,C 4) 121.26 -0.000323 0.10 121.36 + 28. A(C 0,C 2,H 6) 119.11 0.000273 -0.08 119.03 + 29. A(C 4,C 2,H 6) 119.63 0.000050 -0.01 119.61 + 30. A(C 1,C 3,C 5) 121.26 -0.000323 0.10 121.36 + 31. A(C 5,C 3,H 7) 119.63 0.000050 -0.01 119.61 + 32. A(C 1,C 3,H 7) 119.11 0.000273 -0.08 119.03 + 33. A(C 1,C 4,C 2) 120.87 0.000006 -0.00 120.86 + 34. A(C 1,C 4,H 8) 119.55 -0.000487 0.16 119.71 + 35. A(C 2,C 4,H 8) 119.58 0.000481 -0.15 119.43 + 36. A(C 3,C 5,H 9) 119.58 0.000481 -0.15 119.43 + 37. A(C 0,C 5,C 3) 120.87 0.000006 -0.00 120.86 + 38. A(C 0,C 5,H 9) 119.55 -0.000487 0.16 119.71 + 39. A(H 12,C 10,C 14) 118.83 -0.000216 0.07 118.90 + 40. A(C 1,C 10,C 14) 126.65 -0.000083 0.04 126.69 + 41. A(C 1,C 10,H 12) 114.51 0.000299 -0.10 114.41 + 42. A(H 13,C 11,C 15) 118.83 -0.000216 0.07 118.90 + 43. A(C 0,C 11,C 15) 126.65 -0.000083 0.04 126.69 + 44. A(C 0,C 11,H 13) 114.51 0.000299 -0.10 114.41 + 45. A(H 16,C 14,H 18) 116.17 0.000119 -0.05 116.12 + 46. A(C 10,C 14,H 18) 121.25 0.000183 -0.05 121.20 + 47. A(C 10,C 14,H 16) 122.58 -0.000302 0.10 122.68 + 48. A(H 17,C 15,H 19) 116.17 0.000119 -0.05 116.12 + 49. A(C 11,C 15,H 19) 121.25 0.000183 -0.05 121.20 + 50. A(C 11,C 15,H 17) 122.58 -0.000302 0.10 122.68 + 51. D(H 6,C 2,C 0,C 11) 0.00 0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) -180.00 0.000000 -0.00 -180.00 + 53. D(C 4,C 2,C 0,C 5) 0.00 0.000000 -0.00 -0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) -180.00 0.000000 -0.00 -180.00 + 56. D(H 7,C 3,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 57. D(C 5,C 3,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 58. D(H 7,C 3,C 1,C 4) -180.00 -0.000000 0.00 -180.00 + 59. D(C 1,C 4,C 2,H 6) 180.00 -0.000000 0.00 180.00 + 60. D(C 1,C 4,C 2,C 0) -0.00 -0.000000 0.00 0.00 + 61. D(H 8,C 4,C 1,C 10) -0.00 -0.000000 0.00 0.00 + 62. D(H 8,C 4,C 1,C 3) 180.00 -0.000000 0.00 180.00 + 63. D(C 2,C 4,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 64. D(H 8,C 4,C 2,C 0) -180.00 -0.000000 0.00 -180.00 + 65. D(C 2,C 4,C 1,C 3) -0.00 -0.000000 0.00 0.00 + 66. D(H 8,C 4,C 2,H 6) -0.00 -0.000000 0.00 0.00 + 67. D(H 9,C 5,C 3,H 7) -0.00 0.000000 -0.00 -0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 0.000000 -0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) -0.00 -0.000000 0.00 0.00 + 70. D(H 9,C 5,C 0,C 11) 0.00 0.000000 -0.00 -0.00 + 71. D(H 9,C 5,C 0,C 2) 180.00 -0.000000 0.00 180.00 + 72. D(H 9,C 5,C 3,C 1) -180.00 -0.000000 0.00 -180.00 + 73. D(C 3,C 5,C 0,C 11) -180.00 0.000000 -0.00 -180.00 + 74. D(C 3,C 5,C 0,C 2) 0.00 0.000000 -0.00 -0.00 + 75. D(C 14,C 10,C 1,C 4) -0.00 -0.000000 0.00 0.00 + 76. D(C 14,C 10,C 1,C 3) 180.00 -0.000000 0.00 180.00 + 77. D(H 12,C 10,C 1,C 4) 180.00 -0.000000 0.00 180.00 + 78. D(H 12,C 10,C 1,C 3) -0.00 -0.000000 0.00 0.00 + 79. D(C 15,C 11,C 0,C 2) -180.00 0.000000 -0.00 -180.00 + 80. D(H 13,C 11,C 0,C 5) -180.00 -0.000000 -0.00 -180.00 + 81. D(H 13,C 11,C 0,C 2) 0.00 0.000000 -0.00 -0.00 + 82. D(C 15,C 11,C 0,C 5) 0.00 0.000000 -0.00 -0.00 + 83. D(H 18,C 14,C 10,H 12) -0.00 -0.000000 0.00 0.00 + 84. D(H 18,C 14,C 10,C 1) -180.00 0.000000 -0.00 -180.00 + 85. D(H 16,C 14,C 10,H 12) 180.00 -0.000000 0.00 180.00 + 86. D(H 16,C 14,C 10,C 1) -0.00 0.000000 -0.00 -0.00 + 87. D(H 19,C 15,C 11,H 13) -0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) 180.00 -0.000000 0.00 180.00 + 89. D(H 17,C 15,C 11,H 13) -180.00 0.000000 -0.00 -180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.435959 0.002829 -0.000000 + C -1.435959 -0.002829 -0.000000 + C 0.700093 -1.214950 -0.000000 + C -0.700093 1.214950 -0.000000 + C -0.702259 -1.220191 -0.000000 + C 0.702259 1.220191 0.000000 + H 1.246672 -2.168234 -0.000000 + H -1.246672 2.168235 -0.000000 + H -1.238085 -2.178248 -0.000000 + H 1.238085 2.178248 0.000000 + C -2.932964 0.049193 -0.000000 + C 2.932964 -0.049193 0.000000 + H -3.352719 1.066602 -0.000001 + H 3.352719 -1.066603 0.000000 + C -3.773165 -1.000350 0.000000 + C 3.773165 1.000350 0.000000 + H -3.422796 -2.039055 0.000001 + H 3.422796 2.039055 0.000000 + H -4.860322 -0.857562 0.000000 + H 4.860322 0.857562 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.713568 0.005346 -0.000000 + 1 C 6.0000 0 12.011 -2.713569 -0.005346 -0.000000 + 2 C 6.0000 0 12.011 1.322984 -2.295922 -0.000000 + 3 C 6.0000 0 12.011 -1.322984 2.295922 -0.000000 + 4 C 6.0000 0 12.011 -1.327077 -2.305827 -0.000001 + 5 C 6.0000 0 12.011 1.327077 2.305827 0.000000 + 6 H 1.0000 0 1.008 2.355868 -4.097369 -0.000001 + 7 H 1.0000 0 1.008 -2.355868 4.097369 -0.000000 + 8 H 1.0000 0 1.008 -2.339642 -4.116292 -0.000001 + 9 H 1.0000 0 1.008 2.339642 4.116293 0.000000 + 10 C 6.0000 0 12.011 -5.542498 0.092962 -0.000000 + 11 C 6.0000 0 12.011 5.542498 -0.092962 0.000000 + 12 H 1.0000 0 1.008 -6.335720 2.015587 -0.000001 + 13 H 1.0000 0 1.008 6.335720 -2.015587 0.000000 + 14 C 6.0000 0 12.011 -7.130248 -1.890388 0.000001 + 15 C 6.0000 0 12.011 7.130249 1.890387 0.000000 + 16 H 1.0000 0 1.008 -6.468146 -3.853256 0.000002 + 17 H 1.0000 0 1.008 6.468147 3.853256 0.000000 + 18 H 1.0000 0 1.008 -9.184678 -1.620558 0.000001 + 19 H 1.0000 0 1.008 9.184678 1.620557 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.871922750956 0.00000000 0.00000000 + C 1 2 0 1.422843292669 58.74386825 0.00000000 + C 2 1 3 1.422843302143 58.74386866 180.00000319 + C 3 1 2 1.402361753985 121.35739681 0.00000000 + C 4 2 1 1.402361760425 121.35739628 0.00000000 + H 3 1 2 1.098863075641 119.02835899 180.00000000 + H 4 2 1 1.098863080189 119.02835976 180.00000296 + H 5 3 1 1.097717328565 119.43174565 180.00000121 + H 6 4 2 1.097717326985 119.43174537 180.00000308 + C 2 1 3 1.497908664727 177.89685021 179.99988183 + C 1 2 3 1.497908678533 177.89684590 0.00000000 + H 11 2 5 1.100598069414 114.40997250 180.00002238 + H 12 1 6 1.100598076170 114.40997183 180.00000000 + C 11 2 5 1.344425260573 126.68839608 0.00000000 + C 12 1 6 1.344425256992 126.68839899 0.00000000 + H 15 11 2 1.096205948481 122.68138356 0.00000000 + H 16 12 1 1.096205945952 122.68138414 0.00000000 + H 15 11 2 1.096494176223 121.19624363 179.99999638 + H 16 12 1 1.096494178858 121.19624215 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.427147477085 0.00000000 0.00000000 + C 1 2 0 2.688784154631 58.74386825 0.00000000 + C 2 1 3 2.688784172535 58.74386866 180.00000319 + C 3 1 2 2.650079655717 121.35739681 0.00000000 + C 4 2 1 2.650079667888 121.35739628 0.00000000 + H 3 1 2 2.076550271639 119.02835899 180.00000000 + H 4 2 1 2.076550280234 119.02835976 180.00000296 + H 5 3 1 2.074385123448 119.43174565 180.00000121 + H 6 4 2 2.074385120462 119.43174537 180.00000308 + C 2 1 3 2.830637149961 177.89685021 179.99988183 + C 1 2 3 2.830637176051 177.89684590 0.00000000 + H 11 2 5 2.079828934715 114.40997250 180.00002238 + H 12 1 6 2.079828947483 114.40997183 180.00000000 + C 11 2 5 2.540595550008 126.68839608 0.00000000 + C 12 1 6 2.540595543242 126.68839899 0.00000000 + H 15 11 2 2.071529029004 122.68138356 0.00000000 + H 16 12 1 2.071529024226 122.68138414 0.00000000 + H 15 11 2 2.072073700502 121.19624363 179.99999638 + H 16 12 1 2.072073705481 121.19624215 180.00000000 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +Warning: Geometry matches/Basis set matches and symmetry is to be used + We proceed in good trust that the input orbitals and irreps are correct +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 362 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.41 (81.03%) +Average number of basis functions per batch ... 52.20 (86.99%) +Average number of large shells per batch ... 27.34 (84.34%) +Average number of large basis fcns per batch ... 45.32 (86.82%) +Maximum spatial batch extension ... 3.47, 3.95, 44.34 au +Average spatial batch extension ... 0.46, 0.53, 1.10 au + +Time for grid setup = 0.062 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -382.04973432 -382.0497343178 0.000271 0.000271 0.000830 0.000057 + *** Restarting incremental Fock matrix formation *** + 1 -382.04973816 -0.0000038406 0.000075 0.000084 0.000298 0.000020 + 2 -382.04973846 -0.0000003000 0.000016 0.000070 0.000148 0.000007 + 3 -382.04973845 0.0000000084 0.000030 0.000045 0.000105 0.000004 + 4 -382.04973846 -0.0000000146 0.000003 0.000009 0.000019 0.000001 + 5 -382.04973846 0.0000000004 0.000006 0.000006 0.000012 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87176 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87176 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Average number of shells per batch ... 31.35 (78.37%) +Average number of basis functions per batch ... 50.83 (84.71%) +Average number of large shells per batch ... 25.46 (81.21%) +Average number of large basis fcns per batch ... 42.65 (83.92%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001047344 +Integrated number of electrons ... 69.999951346 +Previous integrated no of electrons ... 69.996618191 +Total Energy : -382.05078581 Eh -10396.13041 eV + Last Energy change ... -5.4973e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.0018e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** +Total SCF time: 0 days 0 hours 0 min 1 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050785808979 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000007680 0.000163400 0.000000028 + 2 C : 0.000007679 -0.000163389 -0.000000021 + 3 C : -0.000051433 0.000000967 -0.000000029 + 4 C : 0.000051432 -0.000000965 -0.000000024 + 5 C : 0.000147464 0.000008164 -0.000000022 + 6 C : -0.000147459 -0.000008159 0.000000057 + 7 H : -0.000010462 -0.000016132 -0.000000009 + 8 H : 0.000010461 0.000016131 0.000000006 + 9 H : -0.000123674 0.000051869 -0.000000013 + 10 H : 0.000123673 -0.000051869 0.000000015 + 11 C : 0.000083699 -0.000014028 -0.000000230 + 12 C : -0.000083717 0.000014042 -0.000000024 + 13 H : -0.000024535 -0.000001699 -0.000000039 + 14 H : 0.000024524 0.000001692 -0.000000006 + 15 C : -0.000141395 0.000024688 0.000000213 + 16 C : 0.000141407 -0.000024698 0.000000036 + 17 H : 0.000002848 -0.000009043 0.000000053 + 18 H : -0.000002830 0.000009047 0.000000004 + 19 H : 0.000000767 -0.000008365 0.000000001 + 20 H : -0.000000770 0.000008346 0.000000004 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0004430414 +RMS gradient ... 0.0000571964 +MAX gradient ... 0.0001634003 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.010 sec + +One electron gradient .... 0.014 sec ( 1.4%) +Prescreening matrices .... 0.003 sec ( 0.3%) +Two electron gradient .... 0.398 sec ( 39.4%) +XC gradient .... 0.513 sec ( 50.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -382.050785809 Eh +Current gradient norm .... 0.000443041 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998849 +Lowest eigenvalues of augmented Hessian: + -0.000000573 0.012095826 0.012095826 0.017992490 0.018754045 +Length of the computed step .... 0.001517443 +The final length of the internal step .... 0.001517443 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001599526 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003182568 RMS(Int)= 2.4781201072 + Iter 1: RMS(Cart)= 0.0000000698 RMS(Int)= 0.0000000527 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000071242 0.0000050000 NO + RMS gradient 0.0000468016 0.0001000000 YES + MAX gradient 0.0001375230 0.0003000000 YES + RMS step 0.0001599526 0.0020000000 YES + MAX step 0.0006335704 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 2,C 0) 1.4228 0.000090 -0.0001 1.4228 + 2. B(C 3,C 1) 1.4228 0.000090 -0.0001 1.4228 + 3. B(C 4,C 2) 1.4024 -0.000009 0.0000 1.4024 + 4. B(C 4,C 1) 1.4214 -0.000094 0.0001 1.4214 + 5. B(C 5,C 0) 1.4214 -0.000093 0.0001 1.4214 + 6. B(C 5,C 3) 1.4024 -0.000009 0.0000 1.4024 + 7. B(H 6,C 2) 1.0989 0.000009 -0.0000 1.0989 + 8. B(H 7,C 3) 1.0989 0.000009 -0.0000 1.0989 + 9. B(H 8,C 4) 1.0977 0.000015 0.0000 1.0977 + 10. B(H 9,C 5) 1.0977 0.000015 0.0000 1.0977 + 11. B(C 10,C 1) 1.4979 0.000074 -0.0001 1.4978 + 12. B(C 11,C 0) 1.4979 0.000074 -0.0001 1.4978 + 13. B(H 12,C 10) 1.1006 0.000004 -0.0000 1.1006 + 14. B(H 13,C 11) 1.1006 0.000004 -0.0000 1.1006 + 15. B(C 14,C 10) 1.3444 0.000089 -0.0001 1.3444 + 16. B(C 15,C 11) 1.3444 0.000089 -0.0001 1.3444 + 17. B(H 16,C 14) 1.0962 0.000014 -0.0000 1.0962 + 18. B(H 17,C 15) 1.0962 0.000014 -0.0000 1.0962 + 19. B(H 18,C 14) 1.0965 -0.000004 -0.0000 1.0965 + 20. B(H 19,C 15) 1.0965 -0.000004 -0.0000 1.0965 + 21. A(C 2,C 0,C 5) 117.78 -0.000022 -0.00 117.77 + 22. A(C 2,C 0,C 11) 119.15 -0.000025 0.01 119.16 + 23. A(C 5,C 0,C 11) 123.07 0.000047 -0.00 123.07 + 24. A(C 3,C 1,C 10) 119.15 -0.000025 0.01 119.16 + 25. A(C 4,C 1,C 10) 123.07 0.000046 -0.00 123.07 + 26. A(C 3,C 1,C 4) 117.78 -0.000022 -0.00 117.77 + 27. A(C 0,C 2,C 4) 121.36 0.000016 0.01 121.36 + 28. A(C 0,C 2,H 6) 119.03 0.000006 -0.01 119.02 + 29. A(C 4,C 2,H 6) 119.61 -0.000023 0.00 119.62 + 30. A(C 1,C 3,C 5) 121.36 0.000016 0.01 121.36 + 31. A(C 5,C 3,H 7) 119.61 -0.000023 0.00 119.62 + 32. A(C 1,C 3,H 7) 119.03 0.000006 -0.01 119.02 + 33. A(C 1,C 4,C 2) 120.86 0.000005 -0.00 120.86 + 34. A(C 1,C 4,H 8) 119.71 -0.000138 0.04 119.74 + 35. A(C 2,C 4,H 8) 119.43 0.000133 -0.04 119.40 + 36. A(C 3,C 5,H 9) 119.43 0.000133 -0.04 119.40 + 37. A(C 0,C 5,C 3) 120.86 0.000005 -0.00 120.86 + 38. A(C 0,C 5,H 9) 119.71 -0.000138 0.04 119.74 + 39. A(H 12,C 10,C 14) 118.90 -0.000092 0.02 118.92 + 40. A(C 1,C 10,C 14) 126.69 0.000129 -0.02 126.67 + 41. A(C 1,C 10,H 12) 114.41 -0.000037 -0.00 114.41 + 42. A(H 13,C 11,C 15) 118.90 -0.000092 0.02 118.92 + 43. A(C 0,C 11,C 15) 126.69 0.000129 -0.02 126.67 + 44. A(C 0,C 11,H 13) 114.41 -0.000038 -0.00 114.41 + 45. A(H 16,C 14,H 18) 116.12 -0.000009 -0.00 116.12 + 46. A(C 10,C 14,H 18) 121.20 0.000020 -0.01 121.19 + 47. A(C 10,C 14,H 16) 122.68 -0.000011 0.01 122.69 + 48. A(H 17,C 15,H 19) 116.12 -0.000009 -0.00 116.12 + 49. A(C 11,C 15,H 19) 121.20 0.000020 -0.01 121.19 + 50. A(C 11,C 15,H 17) 122.68 -0.000011 0.01 122.69 + 51. D(H 6,C 2,C 0,C 11) 0.00 -0.000000 0.00 0.00 + 52. D(H 6,C 2,C 0,C 5) 180.00 -0.000000 0.00 180.00 + 53. D(C 4,C 2,C 0,C 5) -0.00 -0.000000 0.00 0.00 + 54. D(C 4,C 2,C 0,C 11) 180.00 -0.000000 0.00 180.00 + 55. D(C 5,C 3,C 1,C 10) 180.00 -0.000000 0.00 180.00 + 56. D(H 7,C 3,C 1,C 10) -0.00 -0.000000 0.00 0.00 + 57. D(C 5,C 3,C 1,C 4) -0.00 -0.000000 0.00 0.00 + 58. D(H 7,C 3,C 1,C 4) -180.00 0.000000 -0.00 -180.00 + 59. D(C 1,C 4,C 2,H 6) -180.00 0.000000 -0.00 -180.00 + 60. D(C 1,C 4,C 2,C 0) 0.00 0.000000 -0.00 -0.00 + 61. D(H 8,C 4,C 1,C 10) 0.00 0.000000 -0.00 -0.00 + 62. D(H 8,C 4,C 1,C 3) -180.00 0.000000 -0.00 -180.00 + 63. D(C 2,C 4,C 1,C 10) -180.00 0.000000 -0.00 -180.00 + 64. D(H 8,C 4,C 2,C 0) -180.00 0.000000 -0.00 -180.00 + 65. D(C 2,C 4,C 1,C 3) 0.00 0.000000 0.00 0.00 + 66. D(H 8,C 4,C 2,H 6) 0.00 0.000000 -0.00 -0.00 + 67. D(H 9,C 5,C 3,H 7) -0.00 -0.000000 0.00 0.00 + 68. D(C 0,C 5,C 3,H 7) 180.00 -0.000000 0.00 180.00 + 69. D(C 0,C 5,C 3,C 1) 0.00 0.000000 -0.00 -0.00 + 70. D(H 9,C 5,C 0,C 11) -0.00 0.000000 -0.00 -0.00 + 71. D(H 9,C 5,C 0,C 2) -180.00 -0.000000 0.00 -180.00 + 72. D(H 9,C 5,C 3,C 1) -180.00 0.000000 -0.00 -180.00 + 73. D(C 3,C 5,C 0,C 11) 180.00 0.000000 -0.00 180.00 + 74. D(C 3,C 5,C 0,C 2) -0.00 -0.000000 0.00 0.00 + 75. D(C 14,C 10,C 1,C 4) 0.00 0.000000 -0.00 -0.00 + 76. D(C 14,C 10,C 1,C 3) -180.00 0.000000 -0.00 -180.00 + 77. D(H 12,C 10,C 1,C 4) -180.00 0.000000 -0.00 -180.00 + 78. D(H 12,C 10,C 1,C 3) 0.00 0.000000 -0.00 -0.00 + 79. D(C 15,C 11,C 0,C 2) 180.00 0.000000 -0.00 180.00 + 80. D(H 13,C 11,C 0,C 5) 180.00 0.000000 -0.00 180.00 + 81. D(H 13,C 11,C 0,C 2) -0.00 0.000000 -0.00 -0.00 + 82. D(C 15,C 11,C 0,C 5) -0.00 0.000000 -0.00 -0.00 + 83. D(H 18,C 14,C 10,H 12) 0.00 0.000000 -0.00 -0.00 + 84. D(H 18,C 14,C 10,C 1) 180.00 -0.000000 0.00 180.00 + 85. D(H 16,C 14,C 10,H 12) -180.00 0.000000 -0.00 -180.00 + 86. D(H 16,C 14,C 10,C 1) -0.00 -0.000000 0.00 0.00 + 87. D(H 19,C 15,C 11,H 13) -0.00 0.000000 -0.00 -0.00 + 88. D(H 19,C 15,C 11,C 0) -180.00 -0.000000 0.00 -180.00 + 89. D(H 17,C 15,C 11,H 13) 180.00 0.000000 -0.00 180.00 + 90. D(H 17,C 15,C 11,C 0) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 3 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.436014 0.002674 0.000004 + C -1.436014 -0.002674 0.000009 + C 0.700010 -1.214950 0.000009 + C -0.700010 1.214949 0.000007 + C -0.702347 -1.220141 0.000010 + C 0.702347 1.220141 0.000003 + H 1.246591 -2.168223 0.000010 + H -1.246590 2.168223 0.000005 + H -1.237624 -2.178512 0.000012 + H 1.237624 2.178511 -0.000001 + C -2.932918 0.049415 0.000006 + C 2.932918 -0.049415 -0.000000 + H -3.352560 1.066844 0.000017 + H 3.352561 -1.066844 0.000004 + C -3.772836 -1.000276 -0.000013 + C 3.772835 1.000277 -0.000009 + H -3.422404 -2.038946 -0.000028 + H 3.422403 2.038946 -0.000014 + H -4.860005 -0.857599 -0.000016 + H 4.860005 0.857600 -0.000012 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.713673 0.005053 0.000008 + 1 C 6.0000 0 12.011 -2.713673 -0.005054 0.000017 + 2 C 6.0000 0 12.011 1.322827 -2.295923 0.000017 + 3 C 6.0000 0 12.011 -1.322827 2.295922 0.000013 + 4 C 6.0000 0 12.011 -1.327243 -2.305733 0.000019 + 5 C 6.0000 0 12.011 1.327243 2.305732 0.000006 + 6 H 1.0000 0 1.008 2.355715 -4.097349 0.000019 + 7 H 1.0000 0 1.008 -2.355715 4.097348 0.000009 + 8 H 1.0000 0 1.008 -2.338770 -4.116790 0.000022 + 9 H 1.0000 0 1.008 2.338770 4.116789 -0.000002 + 10 C 6.0000 0 12.011 -5.542411 0.093381 0.000011 + 11 C 6.0000 0 12.011 5.542412 -0.093381 -0.000001 + 12 H 1.0000 0 1.008 -6.335420 2.016043 0.000031 + 13 H 1.0000 0 1.008 6.335421 -2.016043 0.000007 + 14 C 6.0000 0 12.011 -7.129626 -1.890248 -0.000025 + 15 C 6.0000 0 12.011 7.129625 1.890249 -0.000018 + 16 H 1.0000 0 1.008 -6.467407 -3.853049 -0.000053 + 17 H 1.0000 0 1.008 6.467404 3.853050 -0.000027 + 18 H 1.0000 0 1.008 -9.184079 -1.620627 -0.000031 + 19 H 1.0000 0 1.008 9.184079 1.620629 -0.000023 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.872032633068 0.00000000 0.00000000 + C 1 2 0 1.422782404986 58.74205250 0.00000000 + C 2 1 3 1.422782386906 58.74205116 179.99987419 + C 3 1 2 1.402366263909 121.36334250 0.00000000 + C 4 2 1 1.402366221984 121.36334362 0.00000000 + H 3 1 2 1.098854350611 119.01999083 179.99995903 + H 4 2 1 1.098854355933 119.01999103 179.99987203 + H 5 3 1 1.097722877803 119.39669846 179.99989293 + H 6 4 2 1.097722876683 119.39669733 179.99985114 + C 2 1 3 1.497810029385 177.90030454 180.00562526 + C 1 2 3 1.497810045252 177.90032133 0.00000000 + H 11 2 5 1.100573072276 114.40686162 179.99936570 + H 12 1 6 1.100573075064 114.40687374 179.99986302 + C 11 2 5 1.344363822823 126.67230278 0.00000000 + C 12 1 6 1.344363820170 126.67228606 0.00000000 + H 15 11 2 1.096192182719 122.69108304 0.00000000 + H 16 12 1 1.096192182042 122.69107682 0.00000000 + H 15 11 2 1.096492031228 121.18868053 180.00014370 + H 16 12 1 1.096492033595 121.18868585 180.00003125 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.427355124184 0.00000000 0.00000000 + C 1 2 0 2.688669093586 58.74205250 0.00000000 + C 2 1 3 2.688669059419 58.74205116 179.99987419 + C 3 1 2 2.650088178239 121.36334250 0.00000000 + C 4 2 1 2.650088099011 121.36334362 0.00000000 + H 3 1 2 2.076533783724 119.01999083 179.99995903 + H 4 2 1 2.076533793780 119.01999103 179.99987203 + H 5 3 1 2.074395609987 119.39669846 179.99989293 + H 6 4 2 2.074395607871 119.39669733 179.99985114 + C 2 1 3 2.830450756178 177.90030454 180.00562526 + C 1 2 3 2.830450786163 177.90032133 0.00000000 + H 11 2 5 2.079781696970 114.40686162 179.99936570 + H 12 1 6 2.079781702238 114.40687374 179.99986302 + C 11 2 5 2.540479449488 126.67230278 0.00000000 + C 12 1 6 2.540479444473 126.67228606 0.00000000 + H 15 11 2 2.071503015485 122.69108304 0.00000000 + H 16 12 1 2.071503014205 122.69107682 0.00000000 + H 15 11 2 2.072069647048 121.18868053 180.00014370 + H 16 12 1 2.072069651521 121.18868585 180.00003125 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_gopt + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.7893114412 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 -0.000000 -0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 0.000000 0.000000 0.000297 + 2 -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.000811 + 4 -0.000000 0.000000 0.000000 0.000000 1.000000 -0.000002 + 5 0.000000 0.000297 0.000000 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Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 362 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.41 (81.03%) +Average number of basis functions per batch ... 52.20 (86.99%) +Average number of large shells per batch ... 27.34 (84.34%) +Average number of large basis fcns per batch ... 45.32 (86.82%) +Maximum spatial batch extension ... 3.47, 3.95, 44.34 au +Average spatial batch extension ... 0.46, 0.53, 1.10 au + +Time for grid setup = 0.061 sec + +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -382.049739654148 Eh + Energy Change : -382.049739654148 Eh + MAX-DP : 0.000074168624 + RMS-DP : 0.000006559235 + Orbital gradient : 0.000034250848 + Orbital Rotation : 0.000034250848 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662262 (UP= 34.99831131 DN= 34.99831131) + Exchange : -43.80688305 + Correlation : -2.71775984 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.049739698646 Eh + Energy Change : -0.000000044498 Eh + MAX-DP : 0.000026867226 + RMS-DP : 0.000002729809 + Orbital gradient : 0.000008806746 + Orbital Rotation : 0.000015932920 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662264 (UP= 34.99831132 DN= 34.99831132) + Exchange : -43.80687744 + Correlation : -2.71776012 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.049739701870 Eh + Energy Change : -0.000000003224 Eh + MAX-DP : 0.000040988351 + RMS-DP : 0.000001826734 + Orbital gradient : 0.000006776417 + Orbital Rotation : 0.000019647603 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662262 (UP= 34.99831131 DN= 34.99831131) + Exchange : -43.80687649 + Correlation : -2.71776016 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.049739701460 Eh + Energy Change : 0.000000000411 Eh + MAX-DP : 0.000022688702 + RMS-DP : 0.000001048214 + Orbital gradient : 0.000006620081 + Orbital Rotation : 0.000012105164 + Actual Damping : 0.0000 + Int. Num. El. : 69.99662267 (UP= 34.99831133 DN= 34.99831133) + Exchange : -43.80687579 + Correlation : -2.71776018 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87176 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87176 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4359 +Average number of shells per batch ... 31.35 (78.37%) +Average number of basis functions per batch ... 50.83 (84.71%) +Average number of large shells per batch ... 25.46 (81.21%) +Average number of large basis fcns per batch ... 42.65 (83.92%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001046450 +Integrated number of electrons ... 69.999950611 +Previous integrated no of electrons ... 69.996622640 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05078615 Eh -10396.13042 eV + +Components: +Nuclear Repulsion : 445.78931144 Eh 12130.54387 eV +Electronic Energy : -827.84009759 Eh -22526.67429 eV +One Electron Energy: -1400.34353162 Eh -38105.28473 eV +Two Electron Energy: 572.50343402 Eh 15578.61044 eV + +Virial components: +Potential Energy : -757.89035465 Eh -20623.24502 eV +Kinetic Energy : 375.83956850 Eh 10227.11460 eV +Virial Ratio : 2.01652625 + + +DFT components: +N(Alpha) : 34.999975305712 electrons +N(Beta) : 34.999975305712 electrons +N(Total) : 69.999950611424 electrons +E(X) : -43.807939823663 Eh +E(C) : -2.717742995841 Eh +E(XC) : -46.525682819504 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.6907e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6294e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8242e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.0086e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5576e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_gopt.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_gopt.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_gopt.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016221 -272.5552 1-Bu + 1 2.0000 -10.016174 -272.5540 1-Ag + 2 2.0000 -10.004148 -272.2267 2-Bu + 3 2.0000 -10.004147 -272.2267 2-Ag + 4 2.0000 -10.002896 -272.1926 3-Bu + 5 2.0000 -10.002893 -272.1925 3-Ag + 6 2.0000 -10.002171 -272.1729 4-Bu + 7 2.0000 -10.002032 -272.1691 4-Ag + 8 2.0000 -9.988590 -271.8033 5-Bu + 9 2.0000 -9.988590 -271.8033 5-Ag + 10 2.0000 -0.805770 -21.9261 6-Ag + 11 2.0000 -0.750204 -20.4141 6-Bu + 12 2.0000 -0.714206 -19.4345 7-Ag + 13 2.0000 -0.696031 -18.9400 7-Bu + 14 2.0000 -0.663841 -18.0640 8-Bu + 15 2.0000 -0.585018 -15.9191 8-Ag + 16 2.0000 -0.555237 -15.1088 9-Ag + 17 2.0000 -0.527974 -14.3669 9-Bu + 18 2.0000 -0.506476 -13.7819 10-Ag + 19 2.0000 -0.453669 -12.3450 11-Ag + 20 2.0000 -0.435608 -11.8535 10-Bu + 21 2.0000 -0.406976 -11.0744 11-Bu + 22 2.0000 -0.394242 -10.7279 12-Bu + 23 2.0000 -0.392496 -10.6804 12-Ag + 24 2.0000 -0.370280 -10.0758 13-Bu + 25 2.0000 -0.347555 -9.4575 14-Bu + 26 2.0000 -0.343644 -9.3510 13-Ag + 27 2.0000 -0.320723 -8.7273 1-Au + 28 2.0000 -0.307543 -8.3687 15-Bu + 29 2.0000 -0.289132 -7.8677 14-Ag + 30 2.0000 -0.283764 -7.7216 15-Ag + 31 2.0000 -0.259764 -7.0685 1-Bg + 32 2.0000 -0.208647 -5.6776 2-Au + 33 2.0000 -0.191324 -5.2062 2-Bg + 34 2.0000 -0.149345 -4.0639 3-Bg + 35 0.0000 0.041080 1.1178 3-Au + 36 0.0000 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0.361819 -0.558670 + 5C 1s -0.033123 0.031809 0.017486 -0.019918 -0.007066 -0.057262 + 5C 2s 0.218272 -0.218502 -0.126476 0.149098 0.047931 0.417792 + 5C 1pz 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 0.000001 + 5C 1px 0.254673 0.327753 0.438496 0.219212 0.479620 -0.299842 + 5C 1py -0.334479 -0.117097 0.095094 -0.001788 -0.361819 -0.558670 + 6H 1s 0.139961 0.210321 -0.042187 0.017046 -0.006432 0.269542 + 7H 1s -0.139961 0.210321 -0.042187 -0.017046 -0.006432 -0.269542 + 8H 1s -0.005045 0.056557 -0.190520 0.106793 0.041676 -0.275236 + 9H 1s 0.005045 0.056557 -0.190520 -0.106793 0.041676 0.275236 + 10C 1s -0.022282 0.040787 0.041747 0.061445 -0.027065 -0.012378 + 10C 2s 0.172092 -0.283035 -0.327309 -0.465843 0.215370 0.075522 + 10C 1pz -0.000000 0.000003 0.000003 0.000005 -0.000003 0.000001 + 10C 1px -0.522453 -0.260425 0.635434 0.357413 -0.246816 0.362212 + 10C 1py 0.229689 0.515529 0.219197 0.675645 -0.475573 0.044847 + 11C 1s 0.022282 0.040787 0.041747 -0.061445 -0.027065 0.012378 + 11C 2s -0.172092 -0.283035 -0.327309 0.465843 0.215370 -0.075522 + 11C 1pz 0.000000 0.000001 0.000002 -0.000002 -0.000002 -0.000001 + 11C 1px -0.522453 0.260425 -0.635434 0.357413 0.246816 0.362212 + 11C 1py 0.229689 -0.515529 -0.219197 0.675645 0.475573 0.044847 + 12H 1s -0.348237 -0.317832 0.145569 -0.172608 0.157795 0.045333 + 13H 1s 0.348237 -0.317832 0.145570 0.172608 0.157795 -0.045333 + 14C 1s 0.018350 -0.031014 -0.049214 -0.071063 0.041550 -0.010352 + 14C 2s -0.130159 0.224942 0.368000 0.536169 -0.324907 0.087676 + 14C 1pz -0.000002 0.000001 0.000005 0.000005 -0.000003 0.000002 + 14C 1px 0.322234 0.555226 0.103085 0.467945 -0.272410 -0.029373 + 14C 1py -0.477841 -0.080859 0.604391 0.477296 -0.304721 0.219623 + 15C 1s -0.018350 -0.031014 -0.049214 0.071063 0.041550 0.010352 + 15C 2s 0.130159 0.224942 0.368000 -0.536169 -0.324907 -0.087676 + 15C 1pz 0.000001 0.000001 0.000002 -0.000002 -0.000002 -0.000001 + 15C 1px 0.322234 -0.555226 -0.103085 0.467945 0.272410 -0.029373 + 15C 1py -0.477841 0.080859 -0.604391 0.477296 0.304721 0.219623 + 16H 1s -0.359246 -0.287414 0.261241 0.012059 -0.034365 0.135475 + 17H 1s 0.359246 -0.287414 0.261241 -0.012059 -0.034365 -0.135475 + 18H 1s 0.340025 0.332143 -0.116219 0.092747 -0.046737 -0.064168 + 19H 1s -0.340025 0.332143 -0.116219 -0.092748 -0.046737 0.064168 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004524 + 1 C : -0.004524 + 2 C : -0.076202 + 3 C : -0.076202 + 4 C : -0.076896 + 5 C : -0.076896 + 6 H : 0.077303 + 7 H : 0.077303 + 8 H : 0.078936 + 9 H : 0.078936 + 10 C : -0.076220 + 11 C : -0.076220 + 12 H : 0.076555 + 13 H : 0.076555 + 14 C : -0.154035 + 15 C : -0.154035 + 16 H : 0.076061 + 17 H : 0.076061 + 18 H : 0.079022 + 19 H : 0.079022 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136859 s : 3.136859 + pz : 0.993491 p : 2.867665 + px : 0.928802 + py : 0.945373 + 1 C s : 3.136859 s : 3.136859 + pz : 0.993491 p : 2.867665 + px : 0.928802 + py : 0.945373 + 2 C s : 3.151047 s : 3.151047 + pz : 1.001305 p : 2.925155 + px : 0.956103 + py : 0.967747 + 3 C s : 3.151047 s : 3.151047 + pz : 1.001305 p : 2.925155 + px : 0.956103 + py : 0.967747 + 4 C s : 3.148647 s : 3.148647 + pz : 1.000994 p : 2.928248 + px : 0.955452 + py : 0.971803 + 5 C s : 3.148647 s : 3.148647 + pz : 1.000994 p : 2.928248 + px : 0.955452 + py : 0.971803 + 6 H s : 0.922697 s : 0.922697 + 7 H s : 0.922697 s : 0.922697 + 8 H s : 0.921064 s : 0.921064 + 9 H s : 0.921064 s : 0.921064 + 10 C s : 3.153678 s : 3.153678 + pz : 0.998278 p : 2.922543 + px : 0.934899 + py : 0.989366 + 11 C s : 3.153678 s : 3.153678 + pz : 0.998278 p : 2.922543 + px : 0.934899 + py : 0.989366 + 12 H s : 0.923445 s : 0.923445 + 13 H s : 0.923445 s : 0.923445 + 14 C s : 3.168775 s : 3.168775 + pz : 1.005933 p : 2.985260 + px : 0.992155 + py : 0.987172 + 15 C s : 3.168775 s : 3.168775 + pz : 1.005933 p : 2.985260 + px : 0.992155 + py : 0.987172 + 16 H s : 0.923939 s : 0.923939 + 17 H s : 0.923939 s : 0.923939 + 18 H s : 0.920978 s : 0.920978 + 19 H s : 0.920978 s : 0.920978 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9774 B( 0-C , 3-C ) : -0.0542 B( 0-C , 4-C ) : -0.0539 +B( 0-C , 5-C ) : 0.9764 B( 0-C , 6-H ) : -0.0506 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0522 B( 1-C , 2-C ) : -0.0542 B( 1-C , 3-C ) : 0.9774 +B( 1-C , 4-C ) : 0.9764 B( 1-C , 5-C ) : -0.0539 B( 1-C , 7-H ) : -0.0506 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0522 B( 2-C , 4-C ) : 1.0179 +B( 2-C , 5-C ) : -0.0614 B( 2-C , 6-H ) : 0.7757 B( 2-C , 8-H ) : -0.0505 +B( 2-C , 11-C ) : -0.0575 B( 3-C , 4-C ) : -0.0614 B( 3-C , 5-C ) : 1.0179 +B( 3-C , 7-H ) : 0.7757 B( 3-C , 9-H ) : -0.0505 B( 3-C , 10-C ) : -0.0575 +B( 4-C , 6-H ) : -0.0504 B( 4-C , 8-H ) : 0.7757 B( 5-C , 7-H ) : -0.0504 +B( 5-C , 9-H ) : 0.7757 B( 10-C , 12-H ) : 0.7724 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7724 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0554 +B( 13-H , 15-C ) : -0.0554 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7764 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7764 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003602 + 1 C : 0.003602 + 2 C : -0.043599 + 3 C : -0.043599 + 4 C : -0.044028 + 5 C : -0.044028 + 6 H : 0.041673 + 7 H : 0.041673 + 8 H : 0.043465 + 9 H : 0.043465 + 10 C : -0.038876 + 11 C : -0.038876 + 12 H : 0.040928 + 13 H : 0.040928 + 14 C : -0.090975 + 15 C : -0.090975 + 16 H : 0.042997 + 17 H : 0.042997 + 18 H : 0.044813 + 19 H : 0.044813 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032346 s : 3.032346 + pz : 0.992570 p : 2.964052 + px : 0.974576 + py : 0.996906 + 1 C s : 3.032346 s : 3.032346 + pz : 0.992570 p : 2.964052 + px : 0.974576 + py : 0.996906 + 2 C s : 3.032017 s : 3.032017 + pz : 1.001637 p : 3.011582 + px : 1.005577 + py : 1.004368 + 3 C s : 3.032017 s : 3.032017 + pz : 1.001637 p : 3.011582 + px : 1.005577 + py : 1.004368 + 4 C s : 3.029379 s : 3.029379 + pz : 1.001394 p : 3.014649 + px : 1.005145 + py : 1.008110 + 5 C s : 3.029379 s : 3.029379 + pz : 1.001394 p : 3.014649 + px : 1.005145 + py : 1.008110 + 6 H s : 0.958327 s : 0.958327 + 7 H s : 0.958327 s : 0.958327 + 8 H s : 0.956535 s : 0.956535 + 9 H s : 0.956535 s : 0.956535 + 10 C s : 3.033367 s : 3.033367 + pz : 0.997646 p : 3.005508 + px : 0.982688 + py : 1.025174 + 11 C s : 3.033367 s : 3.033367 + pz : 0.997646 p : 3.005508 + px : 0.982688 + py : 1.025174 + 12 H s : 0.959072 s : 0.959072 + 13 H s : 0.959072 s : 0.959072 + 14 C s : 3.033018 s : 3.033018 + pz : 1.006753 p : 3.057957 + px : 1.025102 + py : 1.026102 + 15 C s : 3.033018 s : 3.033018 + pz : 1.006753 p : 3.057957 + px : 1.025102 + py : 1.026102 + 16 H s : 0.957003 s : 0.957003 + 17 H s : 0.957003 s : 0.957003 + 18 H s : 0.955187 s : 0.955187 + 19 H s : 0.955187 s : 0.955187 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 0.0988 B( 0-C , 2-C ) : 1.3763 B( 0-C , 5-C ) : 1.3787 +B( 0-C , 11-C ) : 1.0837 B( 1-C , 3-C ) : 1.3763 B( 1-C , 4-C ) : 1.3787 +B( 1-C , 10-C ) : 1.0837 B( 2-C , 3-C ) : 0.0991 B( 2-C , 4-C ) : 1.4783 +B( 2-C , 6-H ) : 0.9741 B( 3-C , 5-C ) : 1.4783 B( 3-C , 7-H ) : 0.9741 +B( 4-C , 5-C ) : 0.1021 B( 4-C , 8-H ) : 0.9718 B( 5-C , 9-H ) : 0.9718 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9129 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9129 B( 14-C , 16-H ) : 0.9780 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9780 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01622 -10.01617 -10.00415 -10.00415 -10.00290 -10.00289 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.1 0.0 + 1 C s 49.8 49.8 0.1 0.1 0.1 0.0 + 2 C s 0.0 0.0 0.0 0.0 12.2 14.1 + 3 C s 0.0 0.0 0.0 0.0 12.2 14.1 + 4 C s 0.0 0.0 0.0 0.0 37.7 35.8 + 5 C s 0.0 0.0 0.0 0.0 37.7 35.8 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00217 -10.00203 -9.98859 -9.98859 -0.80577 -0.75020 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.8 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.8 0.6 + 2 C s 37.7 35.8 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 37.7 35.8 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 12.2 14.1 0.0 0.0 11.9 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 12.2 14.1 0.0 0.0 11.9 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.4 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.4 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71421 -0.69603 -0.66384 -0.58502 -0.55524 -0.52797 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.6 + 0 C py 0.0 5.8 0.0 2.9 9.1 0.2 + 1 C s 0.0 0.1 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.6 + 1 C py 0.0 5.8 0.0 2.9 9.1 0.2 + 2 C s 2.1 18.1 1.7 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.1 18.1 1.7 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.5 2.8 0.7 + 4 C px 0.8 1.6 1.1 0.3 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.5 2.8 0.7 + 5 C px 0.8 1.6 1.1 0.3 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 0.3 6.4 +13 H s 2.6 0.0 0.5 1.7 0.3 6.4 +14 C s 14.8 0.2 12.0 6.3 1.3 5.7 +14 C px 0.6 0.0 0.0 0.4 0.7 1.3 +14 C py 1.1 0.0 0.4 0.6 0.0 4.6 +15 C s 14.8 0.2 12.0 6.3 1.3 5.7 +15 C px 0.6 0.0 0.0 0.4 0.7 1.3 +15 C py 1.1 0.0 0.4 0.6 0.0 4.6 +16 H s 2.4 0.1 2.2 3.0 0.1 5.8 +17 H s 2.4 0.1 2.2 3.0 0.1 5.8 +18 H s 2.5 0.0 3.0 2.7 1.1 3.6 +19 H s 2.5 0.0 3.0 2.7 1.1 3.6 + + 18 19 20 21 22 23 + -0.50648 -0.45367 -0.43561 -0.40698 -0.39424 -0.39250 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 0 C px 3.7 3.4 2.2 0.0 4.9 0.0 + 0 C py 0.4 0.1 3.6 1.7 5.5 0.0 + 1 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 1 C px 3.7 3.4 2.2 0.0 4.9 0.0 + 1 C py 0.4 0.1 3.6 1.7 5.5 0.0 + 2 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 2 C px 0.7 4.8 6.0 0.1 2.1 0.9 + 2 C py 8.1 2.3 0.0 8.7 0.0 0.0 + 3 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 3 C px 0.7 4.8 6.0 0.1 2.1 0.9 + 3 C py 8.1 2.3 0.0 8.7 0.0 0.0 + 4 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 4 C px 0.0 2.5 2.2 4.2 1.4 2.6 + 4 C py 9.1 2.0 1.2 3.5 9.0 0.6 + 5 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 5 C px 0.0 2.5 2.2 4.2 1.4 2.6 + 5 C py 9.1 2.0 1.2 3.5 9.0 0.6 + 6 H s 2.0 3.2 1.7 7.7 0.2 0.0 + 7 H s 2.0 3.2 1.7 7.7 0.2 0.0 + 8 H s 5.9 1.5 0.6 8.1 2.6 1.9 + 9 H s 5.9 1.5 0.6 8.1 2.6 1.9 +10 C s 2.7 1.2 0.2 0.1 0.0 0.4 +10 C px 0.0 7.4 3.5 2.3 4.5 0.2 +10 C py 1.0 1.5 7.1 0.5 0.7 10.6 +11 C s 2.7 1.2 0.2 0.1 0.0 0.4 +11 C px 0.0 7.4 3.5 2.3 4.5 0.2 +11 C py 1.0 1.5 7.1 0.5 0.7 10.6 +12 H s 2.6 4.0 3.9 0.1 0.0 3.1 +13 H s 2.6 4.0 3.9 0.1 0.0 3.1 +14 C s 2.4 0.3 0.1 0.2 0.0 0.0 +14 C px 1.0 0.4 9.0 2.4 1.2 17.9 +14 C py 1.9 8.4 0.6 1.6 9.5 0.6 +15 C s 2.4 0.3 0.1 0.2 0.0 0.0 +15 C px 1.0 0.4 9.0 2.4 1.2 17.9 +15 C py 1.9 8.4 0.6 1.6 9.5 0.6 +16 H s 1.9 5.6 0.8 0.3 6.8 0.1 +17 H s 1.9 5.6 0.8 0.3 6.8 0.1 +18 H s 2.0 0.1 5.1 1.7 1.1 10.0 +19 H s 2.0 0.1 5.1 1.7 1.1 10.0 + + 24 25 26 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0.0 10.0 21.5 0.0 17.6 17.2 +14 C px 0.4 0.0 0.0 0.0 0.0 0.0 +14 C py 1.3 0.0 0.0 0.0 0.0 0.0 +15 C pz 0.0 10.0 21.5 0.0 17.6 17.2 +15 C px 0.4 0.0 0.0 0.0 0.0 0.0 +15 C py 1.3 0.0 0.0 0.0 0.0 0.0 +16 H s 1.4 0.0 0.0 0.0 0.0 0.0 +17 H s 1.4 0.0 0.0 0.0 0.0 0.0 +18 H s 0.8 0.0 0.0 0.0 0.0 0.0 +19 H s 0.8 0.0 0.0 0.0 0.0 0.0 + + 36 37 38 39 40 41 + 0.09408 0.11434 0.18587 0.27612 0.33560 0.34418 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 4.4 1.0 + 0 C pz 0.1 0.0 16.5 17.5 0.0 0.0 + 0 C px 0.0 0.0 0.0 0.0 3.4 1.6 + 0 C py 0.0 0.0 0.0 0.0 0.1 3.0 + 1 C s 0.0 0.0 0.0 0.0 4.4 1.0 + 1 C pz 0.1 0.0 16.5 17.5 0.0 0.0 + 1 C px 0.0 0.0 0.0 0.0 3.4 1.6 + 1 C py 0.0 0.0 0.0 0.0 0.1 3.0 + 2 C s 0.0 0.0 0.0 0.0 0.9 0.0 + 2 C pz 26.2 4.3 1.9 12.9 0.0 0.0 + 2 C px 0.0 0.0 0.0 0.0 0.4 0.2 + 2 C py 0.0 0.0 0.0 0.0 3.4 5.2 + 3 C s 0.0 0.0 0.0 0.0 0.9 0.0 + 3 C pz 26.2 4.3 1.9 12.9 0.0 0.0 + 3 C px 0.0 0.0 0.0 0.0 0.4 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py 0.0 0.0 0.0 0.0 0.5 3.2 +16 H s 0.0 0.0 0.0 0.0 0.6 4.3 +17 H s 0.0 0.0 0.0 0.0 0.6 4.3 +18 H s 0.0 0.0 0.0 0.0 5.0 3.3 +19 H s 0.0 0.0 0.0 0.0 5.0 3.3 + + 42 43 44 45 46 47 + 0.38285 0.38493 0.41443 0.41544 0.43021 0.44302 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.4 2.1 4.4 0.4 12.3 + 0 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 0 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 1 C s 2.5 0.4 2.1 4.4 0.4 12.3 + 1 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 1 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 2 C s 0.4 3.6 4.4 3.6 2.6 5.0 + 2 C px 1.9 0.6 0.6 0.0 5.2 2.5 + 2 C py 1.4 0.0 0.2 0.6 2.8 0.0 + 3 C s 0.4 3.6 4.4 3.6 2.6 5.0 + 3 C px 1.9 0.6 0.6 0.0 5.2 2.5 + 3 C py 1.4 0.0 0.2 0.6 2.8 0.0 + 4 C s 0.0 0.5 7.9 7.6 0.0 3.7 + 4 C px 3.2 1.1 0.0 0.8 1.0 2.6 + 4 C py 4.0 1.9 0.0 0.1 1.4 1.2 + 5 C s 0.0 0.5 7.9 7.6 0.0 3.7 + 5 C px 3.2 1.1 0.0 0.8 1.0 2.6 + 5 C py 4.0 1.9 0.0 0.1 1.4 1.2 + 6 H s 0.5 3.0 1.6 3.7 12.5 3.2 + 7 H s 0.5 3.0 1.6 3.7 12.5 3.2 + 8 H s 6.6 3.4 1.5 4.2 0.1 1.2 + 9 H s 6.6 3.4 1.5 4.2 0.1 1.2 +10 C s 6.6 3.3 0.7 1.6 4.9 6.0 +10 C px 5.2 0.6 1.4 0.6 0.0 0.2 +10 C py 0.0 4.3 1.0 1.1 2.0 0.8 +11 C s 6.6 3.3 0.7 1.6 4.9 6.0 +11 C px 5.2 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.3 1.0 1.1 2.0 0.8 +12 H s 0.7 12.1 1.0 1.4 6.5 4.4 +13 H s 0.7 12.1 1.0 1.4 6.5 4.4 +14 C s 1.6 0.2 9.7 6.7 0.5 3.2 +14 C px 1.2 3.1 0.1 0.3 3.3 0.2 +14 C py 0.2 3.1 2.3 2.8 0.0 0.0 +15 C s 1.6 0.2 9.7 6.7 0.5 3.2 +15 C px 1.2 3.1 0.1 0.3 3.3 0.2 +15 C py 0.2 3.1 2.3 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.9 0.1 1.4 +17 H s 0.0 5.9 8.9 6.9 0.1 1.4 +18 H s 4.4 2.4 3.4 3.2 4.0 2.1 +19 H s 4.4 2.4 3.4 3.2 4.0 2.1 + + 48 49 50 51 52 53 + 0.45604 0.48150 0.52974 0.54915 0.57938 0.60280 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.4 1.1 4.1 0.0 0.0 3.5 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.0 3.8 0.0 10.4 1.3 1.8 + 1 C s 2.4 1.1 4.1 0.0 0.0 3.5 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.0 3.8 0.0 10.4 1.3 1.8 + 2 C s 2.4 9.8 0.1 8.9 0.0 1.2 + 2 C px 0.5 0.5 0.1 0.4 2.8 14.1 + 2 C py 0.9 0.2 8.0 0.0 8.0 3.3 + 3 C s 2.4 9.8 0.1 8.9 0.0 1.2 + 3 C px 0.5 0.5 0.1 0.4 2.8 14.1 + 3 C py 0.9 0.2 8.0 0.0 8.0 3.3 + 4 C s 3.1 7.6 2.0 1.6 0.0 7.2 + 4 C px 0.5 1.2 0.0 8.1 3.1 6.2 + 4 C py 1.5 0.4 3.2 0.4 11.9 2.0 + 5 C s 3.1 7.6 2.0 1.6 0.0 7.2 + 5 C px 0.5 1.2 0.0 8.1 3.1 6.2 + 5 C py 1.5 0.4 3.2 0.4 11.9 2.0 + 6 H s 0.2 1.3 2.3 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.3 2.5 6.3 0.1 + 8 H s 7.3 3.2 0.1 1.3 8.5 1.6 + 9 H s 7.3 3.2 0.1 1.3 8.5 1.6 +10 C s 3.2 1.1 5.1 0.8 2.3 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.3 +10 C py 0.1 0.0 0.9 2.5 0.6 0.1 +11 C s 3.2 1.1 5.1 0.8 2.3 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.3 +11 C py 0.1 0.0 0.9 2.5 0.6 0.1 +12 H s 2.8 0.2 2.6 0.8 0.2 1.6 +13 H s 2.8 0.2 2.6 0.8 0.2 1.6 +14 C s 10.2 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.4 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.5 2.4 +15 C s 10.2 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.4 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.5 2.4 +16 H s 8.7 2.6 1.8 0.3 0.4 1.3 +17 H s 8.7 2.6 1.8 0.3 0.4 1.3 +18 H s 3.3 7.3 2.0 4.2 0.2 0.0 +19 H s 3.3 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62847 0.64287 0.68650 0.72062 0.78288 0.79788 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.4 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.1 1.3 6.2 14.0 0.1 + 1 C s 7.4 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.1 1.3 6.2 14.0 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.0 + 2 C px 0.1 5.4 4.3 0.2 7.0 2.8 + 2 C py 1.9 1.2 1.1 1.4 3.0 7.2 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.0 + 3 C px 0.1 5.4 4.3 0.2 7.0 2.8 + 3 C py 1.9 1.2 1.1 1.4 3.0 7.2 + 4 C s 0.8 0.8 0.3 0.5 0.0 2.6 + 4 C px 1.9 3.4 5.8 1.3 6.8 2.3 + 4 C py 3.3 0.5 0.3 0.0 3.8 8.4 + 5 C s 0.8 0.8 0.3 0.5 0.0 2.6 + 5 C px 1.9 3.4 5.8 1.3 6.8 2.3 + 5 C py 3.3 0.5 0.3 0.0 3.8 8.4 + 6 H s 0.5 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.5 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.3 0.1 2.2 + 9 H s 0.0 0.1 1.1 0.3 0.1 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.4 2.5 12.1 3.3 1.5 4.0 +10 C py 1.8 8.2 1.2 12.6 5.9 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.4 2.5 12.1 3.3 1.5 4.0 +11 C py 1.8 8.2 1.2 12.6 5.9 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.6 0.1 +14 C px 3.5 9.6 0.3 6.1 2.0 0.0 +14 C py 7.2 0.3 10.7 6.2 2.4 1.4 +15 C s 0.3 0.8 2.2 4.6 1.6 0.1 +15 C px 3.5 9.6 0.3 6.1 2.0 0.0 +15 C py 7.2 0.3 10.7 6.2 2.4 1.4 +16 H s 3.9 2.3 2.1 0.0 0.1 0.5 +17 H s 3.9 2.3 2.1 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0045 6.0000 -0.0045 3.9730 3.9730 -0.0000 + 1 C 6.0045 6.0000 -0.0045 3.9730 3.9730 0.0000 + 2 C 6.0762 6.0000 -0.0762 3.9692 3.9692 -0.0000 + 3 C 6.0762 6.0000 -0.0762 3.9692 3.9692 -0.0000 + 4 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 5 C 6.0769 6.0000 -0.0769 3.9701 3.9701 0.0000 + 6 H 0.9227 1.0000 0.0773 0.9940 0.9940 0.0000 + 7 H 0.9227 1.0000 0.0773 0.9940 0.9940 0.0000 + 8 H 0.9211 1.0000 0.0789 0.9938 0.9938 0.0000 + 9 H 0.9211 1.0000 0.0789 0.9938 0.9938 0.0000 + 10 C 6.0762 6.0000 -0.0762 3.9682 3.9682 0.0000 + 11 C 6.0762 6.0000 -0.0762 3.9682 3.9682 0.0000 + 12 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 + 13 H 0.9234 1.0000 0.0766 0.9941 0.9941 0.0000 + 14 C 6.1540 6.0000 -0.1540 3.9649 3.9649 0.0000 + 15 C 6.1540 6.0000 -0.1540 3.9649 3.9649 0.0000 + 16 H 0.9239 1.0000 0.0761 0.9942 0.9942 0.0000 + 17 H 0.9239 1.0000 0.0761 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3625 B( 0-C , 5-C ) : 1.3654 B( 0-C , 11-C ) : 1.0666 +B( 1-C , 3-C ) : 1.3625 B( 1-C , 4-C ) : 1.3654 B( 1-C , 10-C ) : 1.0666 +B( 2-C , 4-C ) : 1.4654 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4654 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1018 B( 4-C , 8-H ) : 0.9596 +B( 5-C , 9-H ) : 0.9596 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9011 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9011 B( 14-C , 16-H ) : 0.9666 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9666 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.645 sec +Sum of individual times .... 1.498 sec ( 91.1%) + +Fock matrix formation .... 1.035 sec ( 62.9%) + XC integration .... 0.200 sec ( 19.3% of F) + Basis function eval. .... 0.112 sec ( 56.3% of XC) + Density eval. .... 0.025 sec ( 12.7% of XC) + XC-Functional eval. .... 0.027 sec ( 13.4% of XC) + XC-Potential eval. .... 0.021 sec ( 10.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.005 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.1%) +Grid generation .... 0.455 sec ( 27.7%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050786152348 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_gopt.gbw +Electron density file ... dvb_gopt.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000004) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 0.00004 +Nuclear contribution : -0.00000 0.00000 -0.00004 + ----------------------------------------- +Total Dipole Moment : -0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00001 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.154218 0.022810 0.019871 +Rotational constants in MHz : 4623.335310 683.823059 595.713012 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000003 +x,y,z [Debye]: -0.000000 -0.000000 -0.000008 + + + +Timings for individual modules: + +Sum of individual times ... 28.525 sec (= 0.475 min) +GTO integral calculation ... 6.196 sec (= 0.103 min) 21.7 % +SCF iterations ... 13.403 sec (= 0.223 min) 47.0 % +SCF Gradient evaluation ... 6.695 sec (= 0.112 min) 23.5 % +Geometry relaxation ... 2.231 sec (= 0.037 min) 7.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 30 seconds 852 msec diff --git a/ORCA/ORCA4.2/dvb_ir.inp b/ORCA/ORCA4.2/dvb_ir.inp new file mode 100644 index 0000000..edd40a7 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_ir.inp @@ -0,0 +1,27 @@ +! rks b3lyp sto-3g usesym freq + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_ir.out b/ORCA/ORCA4.2/dvb_ir.out new file mode 100644 index 0000000..a64fb23 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_ir.out @@ -0,0 +1,2030 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_ir.inp +| 1> ! rks b3lyp sto-3g usesym freq +| 2> +| 3> * xyz 0 1 +| 4> C -1.4152533224 0.2302217854 0.0000000000 +| 5> C 1.4152533224 -0.2302217854 0.0000000000 +| 6> C -0.4951331558 1.3144608674 0.0000000000 +| 7> C 0.4951331558 -1.3144608674 0.0000000000 +| 8> C 0.8894090436 1.0909493743 0.0000000000 +| 9> C -0.8894090436 -1.0909493743 0.0000000000 +| 10> H -0.8795511985 2.3437343748 0.0000000000 +| 11> H 0.8795511985 -2.3437343748 0.0000000000 +| 12> H 1.5779041557 1.9450061275 0.0000000000 +| 13> H -1.5779041557 -1.9450061275 0.0000000000 +| 14> C 2.8845844962 -0.5210893778 0.0000000000 +| 15> C -2.8845844962 0.5210893778 0.0000000000 +| 16> H 3.1403356810 -1.5919605685 0.0000000000 +| 17> H -3.1403356810 1.5919605685 0.0000000000 +| 18> C 3.8800428103 0.3822535424 0.0000000000 +| 19> C -3.8800428103 -0.3822535424 0.0000000000 +| 20> H 3.6946765858 1.4624389570 0.0000000000 +| 21> H -3.6946765858 -1.4624389570 0.0000000000 +| 22> H 4.9316453546 0.0711049543 0.0000000000 +| 23> H -4.9316453546 -0.0711049543 0.0000000000 +| 24> * +| 25> %pal +| 26> nprocs 4 +| 27> end +| 28> +| 29> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_ir.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_ir + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.061 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9976199520 0.000000000000 0.04234293 0.00317345 0.0774190 0.7000 + 1 -382.0182185781 -0.020598626088 0.03328543 0.00250684 0.0484906 0.7000 + ***Turning on DIIS*** + 2 -382.0295502266 -0.011331648589 0.06530323 0.00496892 0.0259506 0.0000 + 3 -382.0471195112 -0.017569284546 0.02207466 0.00161336 0.0173642 0.0000 + 4 -382.0495756332 -0.002456121987 0.00553572 0.00038910 0.0038551 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04969450 -0.0001188715 0.000381 0.000381 0.000974 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04970131 -0.0000068012 0.000225 0.000899 0.000887 0.000048 + 7 -382.04970143 -0.0000001273 0.000168 0.000354 0.000638 0.000028 + 8 -382.04970190 -0.0000004695 0.000055 0.000119 0.000206 0.000014 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077809 electrons +E(X) : -43.808373149416 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672973 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9949e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_ir.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_ir.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_ir.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_ir.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_ir.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 2.5536 4-Au + 37 0.0000 0.114445 3.1142 4-Bg + 38 0.0000 0.185911 5.0589 5-Au + 39 0.0000 0.276036 7.5113 5-Bg + 40 0.0000 0.336080 9.1452 16-Ag + 41 0.0000 0.344180 9.3656 16-Bu + 42 0.0000 0.383190 10.4271 17-Bu + 43 0.0000 0.384806 10.4711 17-Ag + 44 0.0000 0.413970 11.2647 18-Ag + 45 0.0000 0.414854 11.2888 18-Bu + 46 0.0000 0.429401 11.6846 19-Bu + 47 0.0000 0.443036 12.0556 19-Ag + 48 0.0000 0.457435 12.4474 20-Bu + 49 0.0000 0.482028 13.1166 20-Ag + 50 0.0000 0.529256 14.4018 21-Ag + 51 0.0000 0.550017 14.9667 21-Bu + 52 0.0000 0.580068 15.7844 22-Ag + 53 0.0000 0.602079 16.3834 22-Bu + 54 0.0000 0.628541 17.1035 23-Bu + 55 0.0000 0.643479 17.5099 23-Ag + 56 0.0000 0.686464 18.6796 24-Ag + 57 0.0000 0.720983 19.6189 24-Bu + 58 0.0000 0.782712 21.2987 25-Ag + 59 0.0000 0.797950 21.7133 25-Bu + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.629 sec +Sum of individual times .... 2.497 sec ( 95.0%) + +Fock matrix formation .... 1.935 sec ( 73.6%) + XC integration .... 0.310 sec ( 16.0% of F) + Basis function eval. .... 0.164 sec ( 52.9% of XC) + Density eval. .... 0.038 sec ( 12.4% of XC) + XC-Functional eval. .... 0.041 sec ( 13.2% of XC) + XC-Potential eval. .... 0.032 sec ( 10.3% of XC) +Diagonalization .... 0.002 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.0%) +Initial guess .... 0.102 sec ( 3.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) +Grid generation .... 0.454 sec ( 17.3%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758039646 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_ir.gbw +Electron density file ... dvb_ir.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 0.000000 +x,y,z [Debye]: 0.000000 -0.000000 0.000000 + + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------- + ORCA SCF HESSIAN +------------------------------------------------------------------------------- + +Hessian of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 1.0e-10 +Integral primitive cutoff ... 1.0e-11 + +Setting up DFT Hessian calculations ... +Electron density on the grid ... found on disk +Electron density on the final grid ... found on disk +Building xc-kernel on the grid ... done ( 0.0 sec) +Building xc-kernel on the final grid ... done ( 0.0 sec) + done ( 0.1 sec) + +Nuclear repulsion Hessian ... done ( 0.0 sec) + +---------------------------------------------- +Forming right-hand sides of CP-SCF equations ... +---------------------------------------------- +One electron integral derivatives ... done ( 0.1 sec) +Transforming the overlap derivative matrices ... done ( 0.1 sec) +Making the Q(x) pseudodensities ... done ( 0.0 sec) +Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.0 sec) +Calculating energy weighted overlap derivatives ... done ( 0.0 sec) +Two electron integral derivatives ... done ( 0.5 sec) +Exchange-correlation integral derivatives ... done ( 1.9 sec) +tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.0 sec) +Response fock operator R(S(x)) ... done ( 0.8 sec) +XC Response fock operator R(S(x)) ... done ( 0.9 sec) +tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) +Transforming and finalizing RHSs ... done ( 0.0 sec) + +---------------------------------------------- +Solving the CP-SCF equations ... +---------------------------------------------- + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.001120729169 + CP-SCF ITERATION 2: 0.000303241672 + CP-SCF ITERATION 3: 0.000014326795 + CP-SCF ITERATION 4: 0.000001221972 + CP-SCF ITERATION 5: 0.000000820904 + + ... done ( 7.7 sec) +Forming perturbed density Hessian contributions ... done ( 0.0 sec) +Making the perturbed densities ... done ( 0.0 sec) +2nd integral derivative contribs ... done ( 2.7 sec) +Exchange-correlation Hessian ... done ( 4.4 sec) +Dipol derivatives ... done ( 0.1 sec) + +Total SCF Hessian time: 0 days 0 hours 0 min 19 sec + +Writing the Hessian file to the disk ... done + + +Maximum memory used throughout the entire calculation: 71.6 MB + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 45.75 cm**-1 + 7: 78.40 cm**-1 + 8: 150.60 cm**-1 + 9: 180.11 cm**-1 + 10: 264.98 cm**-1 + 11: 300.47 cm**-1 + 12: 407.63 cm**-1 + 13: 423.66 cm**-1 + 14: 468.46 cm**-1 + 15: 487.28 cm**-1 + 16: 577.95 cm**-1 + 17: 656.63 cm**-1 + 18: 673.11 cm**-1 + 19: 706.11 cm**-1 + 20: 734.54 cm**-1 + 21: 809.77 cm**-1 + 22: 862.07 cm**-1 + 23: 892.00 cm**-1 + 24: 895.08 cm**-1 + 25: 979.17 cm**-1 + 26: 979.27 cm**-1 + 27: 1016.16 cm**-1 + 28: 1034.70 cm**-1 + 29: 1072.97 cm**-1 + 30: 1101.62 cm**-1 + 31: 1106.31 cm**-1 + 32: 1106.46 cm**-1 + 33: 1110.14 cm**-1 + 34: 1203.93 cm**-1 + 35: 1260.84 cm**-1 + 36: 1284.10 cm**-1 + 37: 1295.99 cm**-1 + 38: 1350.00 cm**-1 + 39: 1398.09 cm**-1 + 40: 1421.69 cm**-1 + 41: 1427.17 cm**-1 + 42: 1514.14 cm**-1 + 43: 1564.63 cm**-1 + 44: 1574.46 cm**-1 + 45: 1639.20 cm**-1 + 46: 1690.44 cm**-1 + 47: 1738.13 cm**-1 + 48: 1813.54 cm**-1 + 49: 1814.48 cm**-1 + 50: 3393.75 cm**-1 + 51: 3394.38 cm**-1 + 52: 3432.49 cm**-1 + 53: 3432.53 cm**-1 + 54: 3447.32 cm**-1 + 55: 3450.90 cm**-1 + 56: 3470.82 cm**-1 + 57: 3473.99 cm**-1 + 58: 3546.07 cm**-1 + 59: 3546.08 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the Cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 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0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 6: 45.75 0.030792 ( -0.000000 -0.000000 0.175478) + 7: 78.40 0.000000 ( -0.000000 0.000000 0.000000) + 8: 150.60 0.358709 ( 0.000000 0.000000 0.598923) + 9: 180.11 0.260668 ( 0.430626 0.274279 -0.000000) + 10: 264.98 0.000000 ( 0.000000 -0.000000 -0.000000) + 11: 300.47 0.000000 ( -0.000000 0.000000 0.000000) + 12: 407.63 0.000000 ( -0.000000 -0.000000 0.000000) + 13: 423.66 0.111165 ( -0.000000 0.000000 -0.333414) + 14: 468.46 6.145043 ( -0.000000 -0.000000 -2.478920) + 15: 487.28 2.000153 ( -1.366890 -0.362993 -0.000000) + 16: 577.95 0.000000 ( 0.000000 -0.000000 -0.000000) + 17: 656.63 0.000000 ( 0.000000 -0.000000 -0.000000) + 18: 673.11 0.000000 ( -0.000000 0.000000 0.000000) + 19: 706.11 0.509101 ( -0.000000 0.000000 -0.713513) + 20: 734.54 4.125879 ( 1.971501 0.488941 0.000000) + 21: 809.77 0.000000 ( 0.000000 0.000000 -0.000000) + 22: 862.07 0.000000 ( -0.000000 0.000000 0.000000) + 23: 892.00 0.000000 ( -0.000000 0.000000 0.000002) + 24: 895.08 26.775542 ( 0.000000 0.000000 5.174509) + 25: 979.17 0.000000 ( 0.000000 0.000000 0.000001) + 26: 979.27 36.630470 ( -0.000000 -0.000000 6.052311) + 27: 1016.16 0.000000 ( 0.000000 0.000000 0.000000) + 28: 1034.70 0.007134 ( -0.000000 -0.000000 -0.084463) + 29: 1072.97 0.517189 ( -0.691309 -0.198194 -0.000000) + 30: 1101.62 8.554261 ( 2.912675 0.265675 -0.000000) + 31: 1106.31 13.611353 ( 0.000000 0.000000 -3.689357) + 32: 1106.46 0.000000 ( -0.000001 -0.000000 -0.000034) + 33: 1110.14 0.000000 ( 0.000000 0.000000 -0.000000) + 34: 1203.93 1.424037 ( -0.969300 -0.696056 -0.000000) + 35: 1260.84 0.000000 ( 0.000000 -0.000000 -0.000000) + 36: 1284.10 0.069059 ( -0.226793 0.132756 0.000000) + 37: 1295.99 0.000000 ( 0.000000 0.000000 -0.000000) + 38: 1350.00 8.861123 ( -2.972547 -0.158389 0.000000) + 39: 1398.09 0.000000 ( -0.000000 -0.000000 -0.000000) + 40: 1421.69 8.799617 ( 2.793981 0.996637 0.000000) + 41: 1427.17 0.000000 ( -0.000001 -0.000000 0.000000) + 42: 1514.14 18.689618 ( 1.767906 -3.945140 -0.000000) + 43: 1564.63 0.000000 ( -0.000000 0.000000 0.000000) + 44: 1574.46 0.650940 ( -0.674957 0.442010 0.000000) + 45: 1639.20 15.330078 ( -3.808748 -0.907476 -0.000000) + 46: 1690.44 0.000000 ( -0.000000 -0.000000 -0.000000) + 47: 1738.13 0.000000 ( 0.000000 -0.000000 -0.000000) + 48: 1813.54 0.000000 ( 0.000000 -0.000002 -0.000000) + 49: 1814.48 1.489426 ( 0.250268 -1.194484 -0.000000) + 50: 3393.75 96.565215 ( 9.049702 3.829896 -0.000000) + 51: 3394.38 0.000000 ( 0.000022 0.000009 0.000000) + 52: 3432.49 3.888828 ( -1.825893 -0.744944 -0.000000) + 53: 3432.53 0.000000 ( -0.000010 -0.000004 0.000000) + 54: 3447.32 1.217908 ( 0.307618 -1.059848 0.000000) + 55: 3450.90 0.000000 ( -0.000000 -0.000000 -0.000000) + 56: 3470.82 5.551051 ( -0.303717 -2.336409 -0.000000) + 57: 3473.99 0.000000 ( 0.000000 0.000001 0.000000) + 58: 3546.07 0.047956 ( 0.204103 0.079361 0.000000) + 59: 3546.08 0.000000 ( 0.000003 0.000001 -0.000000) + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 54 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 130.19 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 45.75 E(vib) ... 0.53 +freq. 78.40 E(vib) ... 0.49 +freq. 150.60 E(vib) ... 0.40 +freq. 180.11 E(vib) ... 0.37 +freq. 264.98 E(vib) ... 0.29 +freq. 300.47 E(vib) ... 0.26 +freq. 407.63 E(vib) ... 0.19 +freq. 423.66 E(vib) ... 0.18 +freq. 468.46 E(vib) ... 0.16 +freq. 487.28 E(vib) ... 0.15 +freq. 577.95 E(vib) ... 0.11 +freq. 656.63 E(vib) ... 0.08 +freq. 673.11 E(vib) ... 0.08 +freq. 706.11 E(vib) ... 0.07 +freq. 734.54 E(vib) ... 0.06 +freq. 809.77 E(vib) ... 0.05 +freq. 862.07 E(vib) ... 0.04 +freq. 892.00 E(vib) ... 0.03 +freq. 895.08 E(vib) ... 0.03 +freq. 979.17 E(vib) ... 0.03 +freq. 979.27 E(vib) ... 0.03 +freq. 1016.16 E(vib) ... 0.02 +freq. 1034.70 E(vib) ... 0.02 +freq. 1072.97 E(vib) ... 0.02 +freq. 1101.62 E(vib) ... 0.02 +freq. 1106.31 E(vib) ... 0.02 +freq. 1106.46 E(vib) ... 0.02 +freq. 1110.14 E(vib) ... 0.02 +freq. 1203.93 E(vib) ... 0.01 +freq. 1260.84 E(vib) ... 0.01 +freq. 1284.10 E(vib) ... 0.01 +freq. 1295.99 E(vib) ... 0.01 +freq. 1350.00 E(vib) ... 0.01 +freq. 1398.09 E(vib) ... 0.00 +freq. 1421.69 E(vib) ... 0.00 +freq. 1427.17 E(vib) ... 0.00 +freq. 1514.14 E(vib) ... 0.00 +freq. 1564.63 E(vib) ... 0.00 +freq. 1574.46 E(vib) ... 0.00 +freq. 1639.20 E(vib) ... 0.00 +freq. 1690.44 E(vib) ... 0.00 +freq. 1738.13 E(vib) ... 0.00 +freq. 1813.54 E(vib) ... 0.00 +freq. 1814.48 E(vib) ... 0.00 +freq. 3393.75 E(vib) ... 0.00 +freq. 3394.38 E(vib) ... 0.00 +freq. 3432.49 E(vib) ... 0.00 +freq. 3432.53 E(vib) ... 0.00 +freq. 3447.32 E(vib) ... 0.00 +freq. 3450.90 E(vib) ... 0.00 +freq. 3470.82 E(vib) ... 0.00 +freq. 3473.99 E(vib) ... 0.00 +freq. 3546.07 E(vib) ... 0.00 +freq. 3546.08 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -382.05075804 Eh +Zero point energy ... 0.17701490 Eh 111.08 kcal/mol +Thermal vibrational correction ... 0.00607459 Eh 3.81 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -381.86483600 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00890714 Eh 5.59 kcal/mol +Non-thermal (ZPE) correction 0.17701490 Eh 111.08 kcal/mol +----------------------------------------------------------------------- +Total correction 0.18592204 Eh 116.67 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -381.86483600 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -381.86389179 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2h, Symmetry Number: 2 +Rotational constants in cm-1: 0.153923 0.022856 0.019901 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.01027187 Eh 6.45 kcal/mol +Rotational entropy ... 0.01337276 Eh 8.39 kcal/mol +Translational entropy ... 0.01924489 Eh 12.08 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.04288952 Eh 26.91 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01402722 Eh 8.80 kcal/mol| +| sn= 2 | S(rot)= 0.01337276 Eh 8.39 kcal/mol| +| sn= 3 | S(rot)= 0.01298993 Eh 8.15 kcal/mol| +| sn= 4 | S(rot)= 0.01271831 Eh 7.98 kcal/mol| +| sn= 5 | S(rot)= 0.01250762 Eh 7.85 kcal/mol| +| sn= 6 | S(rot)= 0.01233548 Eh 7.74 kcal/mol| +| sn= 7 | S(rot)= 0.01218993 Eh 7.65 kcal/mol| +| sn= 8 | S(rot)= 0.01206385 Eh 7.57 kcal/mol| +| sn= 9 | S(rot)= 0.01195264 Eh 7.50 kcal/mol| +| sn=10 | S(rot)= 0.01185316 Eh 7.44 kcal/mol| +| sn=11 | S(rot)= 0.01176317 Eh 7.38 kcal/mol| +| sn=12 | S(rot)= 0.01168102 Eh 7.33 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -381.86389179 Eh +Total entropy correction ... -0.04288952 Eh -26.91 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -381.90678131 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.14397673 Eh 90.35 kcal/mol + + +Timings for individual modules: + +Sum of individual times ... 26.019 sec (= 0.434 min) +GTO integral calculation ... 0.726 sec (= 0.012 min) 2.8 % +SCF iterations ... 3.193 sec (= 0.053 min) 12.3 % +Analytical frequency calculation... 22.100 sec (= 0.368 min) 84.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 993 msec diff --git a/ORCA/ORCA4.2/dvb_nmr.inp b/ORCA/ORCA4.2/dvb_nmr.inp new file mode 100644 index 0000000..f5b56b9 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_nmr.inp @@ -0,0 +1,24 @@ +! NMR B3LYP sto-3g autoaux noautostart + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* diff --git a/ORCA/ORCA4.2/dvb_nmr.out b/ORCA/ORCA4.2/dvb_nmr.out new file mode 100644 index 0000000..07d3c40 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_nmr.out @@ -0,0 +1,1804 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + + +Information: The global flag for chemical shieldings has been found + ==>> will calculate the chemical shieldings for all atoms in the system + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_nmr.inp +| 1> ! NMR B3LYP sto-3g autoaux noautostart +| 2> +| 3> * xyz 0 1 +| 4> C -1.4152533224 0.2302217854 0.0000000000 +| 5> C 1.4152533224 -0.2302217854 0.0000000000 +| 6> C -0.4951331558 1.3144608674 0.0000000000 +| 7> C 0.4951331558 -1.3144608674 0.0000000000 +| 8> C 0.8894090436 1.0909493743 0.0000000000 +| 9> C -0.8894090436 -1.0909493743 0.0000000000 +| 10> H -0.8795511985 2.3437343748 0.0000000000 +| 11> H 0.8795511985 -2.3437343748 0.0000000000 +| 12> H 1.5779041557 1.9450061275 0.0000000000 +| 13> H -1.5779041557 -1.9450061275 0.0000000000 +| 14> C 2.8845844962 -0.5210893778 0.0000000000 +| 15> C -2.8845844962 0.5210893778 0.0000000000 +| 16> H 3.1403356810 -1.5919605685 0.0000000000 +| 17> H -3.1403356810 1.5919605685 0.0000000000 +| 18> C 3.8800428103 0.3822535424 0.0000000000 +| 19> C -3.8800428103 -0.3822535424 0.0000000000 +| 20> H 3.6946765858 1.4624389570 0.0000000000 +| 21> H -3.6946765858 -1.4624389570 0.0000000000 +| 22> H 4.9316453546 0.0711049543 0.0000000000 +| 23> H -4.9316453546 -0.0711049543 0.0000000000 +| 24> * +| 25> +| 26> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.415253 0.230222 0.000000 + C 1.415253 -0.230222 0.000000 + C -0.495133 1.314461 0.000000 + C 0.495133 -1.314461 0.000000 + C 0.889409 1.090949 0.000000 + C -0.889409 -1.090949 0.000000 + H -0.879551 2.343734 0.000000 + H 0.879551 -2.343734 0.000000 + H 1.577904 1.945006 0.000000 + H -1.577904 -1.945006 0.000000 + C 2.884584 -0.521089 0.000000 + C -2.884584 0.521089 0.000000 + H 3.140336 -1.591961 0.000000 + H -3.140336 1.591961 0.000000 + C 3.880043 0.382254 0.000000 + C -3.880043 -0.382254 0.000000 + H 3.694677 1.462439 0.000000 + H -3.694677 -1.462439 0.000000 + H 4.931645 0.071105 0.000000 + H -4.931645 -0.071105 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.674441 0.435056 0.000000 + 1 C 6.0000 0 12.011 2.674441 -0.435056 0.000000 + 2 C 6.0000 0 12.011 -0.935666 2.483971 0.000000 + 3 C 6.0000 0 12.011 0.935666 -2.483971 0.000000 + 4 C 6.0000 0 12.011 1.680740 2.061596 0.000000 + 5 C 6.0000 0 12.011 -1.680740 -2.061596 0.000000 + 6 H 1.0000 0 1.008 -1.662111 4.429016 0.000000 + 7 H 1.0000 0 1.008 1.662111 -4.429016 0.000000 + 8 H 1.0000 0 1.008 2.981807 3.675529 0.000000 + 9 H 1.0000 0 1.008 -2.981807 -3.675529 0.000000 + 10 C 6.0000 0 12.011 5.451075 -0.984716 0.000000 + 11 C 6.0000 0 12.011 -5.451075 0.984716 0.000000 + 12 H 1.0000 0 1.008 5.934374 -3.008369 0.000000 + 13 H 1.0000 0 1.008 -5.934374 3.008369 0.000000 + 14 C 6.0000 0 12.011 7.332218 0.722355 0.000000 + 15 C 6.0000 0 12.011 -7.332218 -0.722355 0.000000 + 16 H 1.0000 0 1.008 6.981927 2.763609 0.000000 + 17 H 1.0000 0 1.008 -6.981927 -2.763609 0.000000 + 18 H 1.0000 0 1.008 9.319459 0.134369 0.000000 + 19 H 1.0000 0 1.008 -9.319459 -0.134369 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 26.07 (65.17%) +Average number of basis functions per batch ... 42.76 (71.27%) +Average number of large shells per batch ... 19.45 (74.61%) +Average number of large basis fcns per batch ... 32.72 (76.52%) +Maximum spatial batch extension ... 16.50, 21.02, 22.44 au +Average spatial batch extension ... 3.25, 3.97, 5.12 au + +Time for grid setup = 0.117 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 70.005505507 + EX = -54.264798496 + EC = -2.295147279 + EX+EC = -56.559945775 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.3 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9972474004 0.000000000000 0.04234247 0.00317912 0.0762853 0.7000 + 1 -382.0178339594 -0.020586559031 0.03328342 0.00251114 0.0477194 0.7000 + ***Turning on DIIS*** + 2 -382.0291574446 -0.011323485205 0.06525574 0.00497687 0.0256262 0.0000 + 3 -382.0467146068 -0.017557162181 0.02207792 0.00161645 0.0169676 0.0000 + 4 -382.0491693700 -0.002454763169 0.00554053 0.00038939 0.0040373 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04928845 -0.0001190819 0.000381 0.000381 0.000969 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04929522 -0.0000067682 0.000225 0.000902 0.000890 0.000048 + 7 -382.04929535 -0.0000001280 0.000169 0.000356 0.000640 0.000028 + 8 -382.04929582 -0.0000004702 0.000055 0.000119 0.000205 0.000014 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87244 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.4 sec + +Total number of grid points ... 87244 +Total number of batches ... 1372 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4362 +Average number of shells per batch ... 23.85 (59.62%) +Average number of basis functions per batch ... 39.34 (65.57%) +Average number of large shells per batch ... 17.08 (71.64%) +Average number of large basis fcns per batch ... 28.92 (73.50%) +Maximum spatial batch extension ... 17.92, 17.18, 24.37 au +Average spatial batch extension ... 2.34, 2.51, 2.86 au + +Final grid set up in 0.6 sec +Final integration ... done ( 0.2 sec) +Change in XC energy ... -0.001441312 +Integrated number of electrons ... 69.999765751 +Previous integrated no of electrons ... 69.996766746 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05073715 Eh -10396.12909 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98771502 Eh -22530.69116 eV +One Electron Energy: -1400.63546996 Eh -38113.22878 eV +Two Electron Energy: 572.64775494 Eh 15582.53761 eV + +Virial components: +Potential Energy : -757.89242362 Eh -20623.30132 eV +Kinetic Energy : 375.84168647 Eh 10227.17223 eV +Virial Ratio : 2.01652039 + + +DFT components: +N(Alpha) : 34.999882875671 electrons +N(Beta) : 34.999882875671 electrons +N(Total) : 69.999765751343 electrons +E(X) : -43.808344363297 Eh +E(C) : -2.717827053075 Eh +E(XC) : -46.526171416372 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0226e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9315e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5075e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7059e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7739e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_nmr.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_nmr.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_nmr.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_nmr.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_nmr.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.016097 -272.5519 + 1 2.0000 -10.016049 -272.5505 + 2 2.0000 -10.004154 -272.2269 + 3 2.0000 -10.004153 -272.2268 + 4 2.0000 -10.003031 -272.1963 + 5 2.0000 -10.003029 -272.1962 + 6 2.0000 -10.002387 -272.1788 + 7 2.0000 -10.002244 -272.1749 + 8 2.0000 -9.988406 -271.7983 + 9 2.0000 -9.988405 -271.7983 + 10 2.0000 -0.805815 -21.9273 + 11 2.0000 -0.750313 -20.4171 + 12 2.0000 -0.714223 -19.4350 + 13 2.0000 -0.696274 -18.9466 + 14 2.0000 -0.663626 -18.0582 + 15 2.0000 -0.584900 -15.9159 + 16 2.0000 -0.555459 -15.1148 + 17 2.0000 -0.527894 -14.3647 + 18 2.0000 -0.506306 -13.7773 + 19 2.0000 -0.454008 -12.3542 + 20 2.0000 -0.435562 -11.8522 + 21 2.0000 -0.407453 -11.0874 + 22 2.0000 -0.394069 -10.7232 + 23 2.0000 -0.392405 -10.6779 + 24 2.0000 -0.370809 -10.0902 + 25 2.0000 -0.347374 -9.4525 + 26 2.0000 -0.343439 -9.3454 + 27 2.0000 -0.320833 -8.7303 + 28 2.0000 -0.307473 -8.3668 + 29 2.0000 -0.289375 -7.8743 + 30 2.0000 -0.283884 -7.7249 + 31 2.0000 -0.259772 -7.0688 + 32 2.0000 -0.208586 -5.6759 + 33 2.0000 -0.191512 -5.2113 + 34 2.0000 -0.149231 -4.0608 + 35 0.0000 0.041205 1.1212 + 36 0.0000 0.093857 2.5540 + 37 0.0000 0.114440 3.1141 + 38 0.0000 0.185909 5.0588 + 39 0.0000 0.276036 7.5113 + 40 0.0000 0.336067 9.1449 + 41 0.0000 0.344196 9.3660 + 42 0.0000 0.383197 10.4273 + 43 0.0000 0.384841 10.4721 + 44 0.0000 0.413983 11.2650 + 45 0.0000 0.414840 11.2884 + 46 0.0000 0.429333 11.6828 + 47 0.0000 0.443023 12.0553 + 48 0.0000 0.457418 12.4470 + 49 0.0000 0.481983 13.1154 + 50 0.0000 0.529254 14.4017 + 51 0.0000 0.549980 14.9657 + 52 0.0000 0.580105 15.7854 + 53 0.0000 0.602129 16.3848 + 54 0.0000 0.628561 17.1040 + 55 0.0000 0.643461 17.5095 + 56 0.0000 0.686473 18.6799 + 57 0.0000 0.720988 19.6191 + 58 0.0000 0.782754 21.2998 + 59 0.0000 0.797980 21.7142 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004786 + 1 C : -0.004786 + 2 C : -0.076182 + 3 C : -0.076182 + 4 C : -0.076714 + 5 C : -0.076714 + 6 H : 0.077558 + 7 H : 0.077558 + 8 H : 0.079031 + 9 H : 0.079031 + 10 C : -0.075766 + 11 C : -0.075766 + 12 H : 0.076207 + 13 H : 0.076207 + 14 C : -0.154124 + 15 C : -0.154124 + 16 H : 0.075743 + 17 H : 0.075743 + 18 H : 0.079033 + 19 H : 0.079033 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136883 s : 3.136883 + pz : 0.993624 p : 2.867902 + px : 0.929578 + py : 0.944700 + 1 C s : 3.136883 s : 3.136883 + pz : 0.993624 p : 2.867902 + px : 0.929578 + py : 0.944700 + 2 C s : 3.150872 s : 3.150872 + pz : 1.001379 p : 2.925310 + px : 0.950736 + py : 0.973195 + 3 C s : 3.150872 s : 3.150872 + pz : 1.001379 p : 2.925310 + px : 0.950736 + py : 0.973195 + 4 C s : 3.148692 s : 3.148692 + pz : 1.000802 p : 2.928022 + px : 0.961773 + py : 0.965447 + 5 C s : 3.148692 s : 3.148692 + pz : 1.000802 p : 2.928022 + px : 0.961773 + py : 0.965447 + 6 H s : 0.922442 s : 0.922442 + 7 H s : 0.922442 s : 0.922442 + 8 H s : 0.920969 s : 0.920969 + 9 H s : 0.920969 s : 0.920969 + 10 C s : 3.153723 s : 3.153723 + pz : 0.998069 p : 2.922043 + px : 0.935454 + py : 0.988521 + 11 C s : 3.153723 s : 3.153723 + pz : 0.998069 p : 2.922043 + px : 0.935454 + py : 0.988521 + 12 H s : 0.923793 s : 0.923793 + 13 H s : 0.923793 s : 0.923793 + 14 C s : 3.168714 s : 3.168714 + pz : 1.006126 p : 2.985410 + px : 0.988110 + py : 0.991174 + 15 C s : 3.168714 s : 3.168714 + pz : 1.006126 p : 2.985410 + px : 0.988110 + py : 0.991174 + 16 H s : 0.924257 s : 0.924257 + 17 H s : 0.924257 s : 0.924257 + 18 H s : 0.920967 s : 0.920967 + 19 H s : 0.920967 s : 0.920967 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003404 + 1 C : 0.003404 + 2 C : -0.043531 + 3 C : -0.043531 + 4 C : -0.043885 + 5 C : -0.043885 + 6 H : 0.041893 + 7 H : 0.041893 + 8 H : 0.043540 + 9 H : 0.043540 + 10 C : -0.038573 + 11 C : -0.038573 + 12 H : 0.040679 + 13 H : 0.040679 + 14 C : -0.091147 + 15 C : -0.091147 + 16 H : 0.042767 + 17 H : 0.042767 + 18 H : 0.044853 + 19 H : 0.044853 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032346 s : 3.032346 + pz : 0.992703 p : 2.964250 + px : 0.975529 + py : 0.996018 + 1 C s : 3.032346 s : 3.032346 + pz : 0.992703 p : 2.964250 + px : 0.975529 + py : 0.996018 + 2 C s : 3.031742 s : 3.031742 + pz : 1.001693 p : 3.011789 + px : 1.003409 + py : 1.006687 + 3 C s : 3.031742 s : 3.031742 + pz : 1.001693 p : 3.011789 + px : 1.003409 + py : 1.006687 + 4 C s : 3.029430 s : 3.029430 + pz : 1.001216 p : 3.014455 + px : 1.007496 + py : 1.005743 + 5 C s : 3.029430 s : 3.029430 + pz : 1.001216 p : 3.014455 + px : 1.007496 + py : 1.005743 + 6 H s : 0.958107 s : 0.958107 + 7 H s : 0.958107 s : 0.958107 + 8 H s : 0.956460 s : 0.956460 + 9 H s : 0.956460 s : 0.956460 + 10 C s : 3.033445 s : 3.033445 + pz : 0.997445 p : 3.005128 + px : 0.986243 + py : 1.021439 + 11 C s : 3.033445 s : 3.033445 + pz : 0.997445 p : 3.005128 + px : 0.986243 + py : 1.021439 + 12 H s : 0.959321 s : 0.959321 + 13 H s : 0.959321 s : 0.959321 + 14 C s : 3.032995 s : 3.032995 + pz : 1.006943 p : 3.058152 + px : 1.025483 + py : 1.025726 + 15 C s : 3.032995 s : 3.032995 + pz : 1.006943 p : 3.058152 + px : 1.025483 + py : 1.025726 + 16 H s : 0.957233 s : 0.957233 + 17 H s : 0.957233 s : 0.957233 + 18 H s : 0.955147 s : 0.955147 + 19 H s : 0.955147 s : 0.955147 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0048 6.0000 -0.0048 3.9731 3.9731 -0.0000 + 1 C 6.0048 6.0000 -0.0048 3.9731 3.9731 -0.0000 + 2 C 6.0762 6.0000 -0.0762 3.9693 3.9693 0.0000 + 3 C 6.0762 6.0000 -0.0762 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0758 6.0000 -0.0758 3.9682 3.9682 0.0000 + 11 C 6.0758 6.0000 -0.0758 3.9682 3.9682 -0.0000 + 12 H 0.9238 1.0000 0.0762 0.9942 0.9942 0.0000 + 13 H 0.9238 1.0000 0.0762 0.9942 0.9942 -0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 -0.0000 + 16 H 0.9243 1.0000 0.0757 0.9943 0.9943 -0.0000 + 17 H 0.9243 1.0000 0.0757 0.9943 0.9943 -0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3630 B( 0-C , 5-C ) : 1.3651 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3630 B( 1-C , 4-C ) : 1.3651 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9012 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9012 B( 14-C , 16-H ) : 0.9665 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9665 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 5 sec + +Total time .... 5.483 sec +Sum of individual times .... 5.385 sec ( 98.2%) + +Fock matrix formation .... 4.495 sec ( 82.0%) + XC integration .... 0.779 sec ( 17.3% of F) + Basis function eval. .... 0.338 sec ( 43.3% of XC) + Density eval. .... 0.192 sec ( 24.7% of XC) + XC-Functional eval. .... 0.108 sec ( 13.8% of XC) + XC-Potential eval. .... 0.111 sec ( 14.3% of XC) +Diagonalization .... 0.003 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.0%) +Initial guess .... 0.136 sec ( 2.5%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.054 sec ( 1.0%) +Grid generation .... 0.695 sec ( 12.7%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050737150728 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Chemical Shifts + (+) Nuclear properties (Hyperfine,Quadrupole) + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_nmr.gbw +Electron density file ... dvb_nmr.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + +------------------------------------------------------------------------------ + ORCA EPR/NMR CALCULATION +------------------------------------------------------------------------------ + +GBWName ... dvb_nmr.gbw +Electron density file ... dvb_nmr.scfp +Spin density file ... dvb_nmr.scfr +Treatment of gauge ... GIAO (approximations 1/2el = 0,3) +Details of the CP(SCF) procedure: + Solver = POPLE + MaxIter = 64 + Tolerance= 1.000e-06 + Op-0 = 0- 34 => 35- 59 +Multiplicity ... 1 +g-tensor ... 0 +NMR chemical shifts ... 1 +Number of nuclei for epr/nmr ... 20 + Nucleus: 0C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 1C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 2C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 3C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 4C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 5C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 6H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 7H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 8H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 9H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 10C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 11C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 12H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 13H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 14C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 15C + Hyperfine : Isotope= 13 I= 0.500 P= 134.188 + Quadrupole: Isotope= 13 I= 0.500 Q= 0.000 + Spin-Orbit: Zeff= 3.600 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 16H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 17H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 18H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N + Nucleus: 19H + Hyperfine : Isotope= 1 I= 0.500 P= 533.552 + Quadrupole: Isotope= 2 I= 1.000 Q= 0.003 + Spin-Orbit: Zeff= 1.000 + Ncuelar Spin-Spin: Gn= 0.000 + rho(0)=N f(grad)=N a(iso)=N a(dip)=N a(orb)=N sigma(nmr)=Y spin-spin(nmr)=all-N,DSO-N,PSO-N,FC-N,SD-N +Forming RHS of the CP-SCF equations ... +Calculating right hand sides for GIAO treatment ... + Entering RightHandSide GIAO. ScalHFX= 0.2000 NeedHFX=1 + -> 1-electron GIAO integrals will be done analytically + -> SCF done analytically but RIJK chosen for GIAO calculation. + Making grid for GIAO integrations ... +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 26.07 (65.17%) +Average number of basis functions per batch ... 42.76 (71.27%) +Average number of large shells per batch ... 19.45 (74.61%) +Average number of large basis fcns per batch ... 32.72 (76.52%) +Maximum spatial batch extension ... 16.50, 21.02, 22.44 au +Average spatial batch extension ... 3.25, 3.97, 5.12 au + +done + One-electron GIAO integrals ... done + Calculating G(B)[P] ... (RI-JK: P(aux)-ok JK-RI-ok) (add-J+K:ok) => dG/dB done + DFT XC-terms ... done + Extracting occupied and virtual blocks ... + Operator 0 NO= 35 NV= 25 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done + Building G[dS/dB_ij] (Direct) ... done + Transforming to MO basis ... done + Summing G[dS/dB_ij] into RHS contribs. ... done + + GIAO profiling information: + Total GIAO time ... 2.1 sec + GIAO 1-electron integrals ... 0.0 sec ( 0.7%) + GIAO G(dS/dB) terms ... 0.4 sec ( 20.0%) + GIAO RI-JK ... 1.2 sec ( 58.9%) + GIAO XC-terms ... 0.2 sec ( 10.9%) + + GIAO right hand side done + + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_nmr.gbw +Input Perturbation ... dvb_nmr.pin.tmp +Wavefunction output ... dvb_nmr.pout.tmp +Perturbation mode ... Imaginary perturbation +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 34 to 35... 59 +DFT calculation ... on +Variables per vector in CP-SCF ... 875 +Number of vectors sought ... 3 + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.000181184086 + CP-SCF ITERATION 2: 0.000000230640 + +Forming final perturbed densities ... done +Transforming perturbed density to AO basis ... done + +Magnetic field perturbation calculated in 3.303 sec + +--------------- +CHEMICAL SHIFTS +--------------- + +Note: using conversion factor for au to ppm alpha^2/2 = 26.625677252 +GIAO: Doing para- and diamagnetic shielding integrals analytically ...done + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.122 -0.560 0.000 + -0.692 260.087 0.000 + 0.000 -0.000 244.898 + +Paramagnetic contribution to the shielding tensor (ppm): + -217.451 5.103 0.000 + 7.248 -179.998 -0.000 + 0.000 0.000 -32.497 + +Total shielding tensor (ppm): + 49.671 4.543 0.000 + 6.557 80.090 -0.000 + 0.000 0.000 212.401 + + + Diagonalized sT*s matrix: + + sDSO 267.113 260.096 244.898 iso= 257.369 + sPSO -218.422 -179.027 -32.497 iso= -143.315 + --------------- --------------- --------------- + Total 48.692 81.069 212.401 iso= 114.054 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.122 -0.560 0.000 + -0.692 260.087 -0.000 + 0.000 0.000 244.898 + +Paramagnetic contribution to the shielding tensor (ppm): + -217.451 5.103 -0.000 + 7.248 -179.998 -0.000 + -0.000 -0.000 -32.497 + +Total shielding tensor (ppm): + 49.671 4.543 -0.000 + 6.557 80.090 -0.000 + -0.000 -0.000 212.401 + + + Diagonalized sT*s matrix: + + sDSO 267.113 260.096 244.898 iso= 257.369 + sPSO -218.422 -179.027 -32.497 iso= -143.315 + --------------- --------------- --------------- + Total 48.692 81.069 212.401 iso= 114.054 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.968 2.153 -0.000 + 2.138 259.515 0.000 + 0.000 -0.000 243.740 + +Paramagnetic contribution to the shielding tensor (ppm): + -168.665 15.536 -0.000 + 14.783 -210.561 0.000 + -0.000 -0.000 -37.836 + +Total shielding tensor (ppm): + 98.303 17.689 -0.000 + 16.921 48.954 0.000 + -0.000 -0.000 205.904 + + + Diagonalized sT*s matrix: + + sDSO 258.961 267.522 243.740 iso= 256.741 + sPSO -215.470 -163.756 -37.836 iso= -139.021 + --------------- --------------- --------------- + Total 43.491 103.766 205.904 iso= 117.720 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.968 2.153 0.000 + 2.138 259.515 0.000 + 0.000 0.000 243.740 + +Paramagnetic contribution to the shielding tensor (ppm): + -168.665 15.536 -0.000 + 14.783 -210.561 0.000 + -0.000 0.000 -37.836 + +Total shielding tensor (ppm): + 98.303 17.689 -0.000 + 16.921 48.954 0.000 + -0.000 0.000 205.904 + + + Diagonalized sT*s matrix: + + sDSO 258.961 267.522 243.740 iso= 256.741 + sPSO -215.470 -163.756 -37.836 iso= -139.021 + --------------- --------------- --------------- + Total 43.491 103.766 205.904 iso= 117.720 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.574 -3.627 -0.000 + -3.696 261.196 -0.000 + -0.000 -0.000 245.266 + +Paramagnetic contribution to the shielding tensor (ppm): + -181.888 -27.061 0.000 + -24.565 -197.331 -0.000 + -0.000 -0.000 -29.233 + +Total shielding tensor (ppm): + 83.687 -30.688 0.000 + -28.261 63.865 -0.000 + -0.000 -0.000 216.034 + + + Diagonalized sT*s matrix: + + sDSO 259.233 267.538 245.266 iso= 257.346 + sPSO -216.549 -162.670 -29.233 iso= -136.151 + --------------- --------------- --------------- + Total 42.684 104.868 216.034 iso= 121.195 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.574 -3.627 0.000 + -3.696 261.196 0.000 + 0.000 -0.000 245.266 + +Paramagnetic contribution to the shielding tensor (ppm): + -181.888 -27.061 -0.000 + -24.565 -197.331 0.000 + 0.000 0.000 -29.233 + +Total shielding tensor (ppm): + 83.687 -30.688 -0.000 + -28.261 63.865 0.000 + 0.000 0.000 216.034 + + + Diagonalized sT*s matrix: + + sDSO 259.233 267.538 245.266 iso= 257.346 + sPSO -216.549 -162.670 -29.233 iso= -136.151 + --------------- --------------- --------------- + Total 42.684 104.868 216.034 iso= 121.195 + + -------------- + Nucleus 6H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.093 -4.395 0.000 + -4.525 41.533 -0.000 + -0.000 -0.000 28.803 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.448 5.112 0.000 + 5.282 -14.833 0.000 + 0.000 -0.000 -7.443 + +Total shielding tensor (ppm): + 28.645 0.718 0.000 + 0.756 26.701 0.000 + 0.000 -0.000 21.359 + + + Diagonalized sT*s matrix: + + sDSO 28.803 43.066 28.561 iso= 33.476 + sPSO -7.443 -16.613 0.332 iso= -7.908 + --------------- --------------- --------------- + Total 21.359 26.453 28.893 iso= 25.568 + + -------------- + Nucleus 7H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.093 -4.395 0.000 + -4.525 41.533 -0.000 + 0.000 -0.000 28.803 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.448 5.112 0.000 + 5.282 -14.833 -0.000 + -0.000 0.000 -7.443 + +Total shielding tensor (ppm): + 28.645 0.718 0.000 + 0.756 26.701 -0.000 + -0.000 0.000 21.359 + + + Diagonalized sT*s matrix: + + sDSO 28.803 43.066 28.561 iso= 33.476 + sPSO -7.443 -16.613 0.332 iso= -7.908 + --------------- --------------- --------------- + Total 21.359 26.453 28.893 iso= 25.568 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.037 6.423 0.000 + 6.519 37.307 0.000 + -0.000 -0.000 32.328 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.624 -7.578 -0.000 + -7.712 -10.638 0.000 + 0.000 -0.000 -11.980 + +Total shielding tensor (ppm): + 28.413 -1.155 -0.000 + -1.193 26.669 0.000 + 0.000 -0.000 20.347 + + + Diagonalized sT*s matrix: + + sDSO 32.328 42.042 30.303 iso= 34.891 + sPSO -11.980 -15.963 -1.299 iso= -9.748 + --------------- --------------- --------------- + Total 20.347 26.079 29.003 iso= 25.143 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.037 6.423 -0.000 + 6.519 37.307 -0.000 + 0.000 -0.000 32.328 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.624 -7.578 -0.000 + -7.712 -10.638 -0.000 + 0.000 0.000 -11.980 + +Total shielding tensor (ppm): + 28.413 -1.155 -0.000 + -1.193 26.669 -0.000 + 0.000 0.000 20.347 + + + Diagonalized sT*s matrix: + + sDSO 32.328 42.042 30.303 iso= 34.891 + sPSO -11.980 -15.963 -1.299 iso= -9.748 + --------------- --------------- --------------- + Total 20.347 26.079 29.003 iso= 25.143 + + -------------- + Nucleus 10C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.229 1.876 -0.000 + 1.821 255.783 -0.000 + 0.000 -0.000 228.345 + +Paramagnetic contribution to the shielding tensor (ppm): + -178.448 39.994 -0.000 + 40.233 -192.581 -0.000 + 0.000 -0.000 -34.100 + +Total shielding tensor (ppm): + 90.782 41.870 -0.000 + 42.055 63.202 -0.000 + 0.000 -0.000 194.244 + + + Diagonalized sT*s matrix: + + sDSO 258.644 266.369 228.345 iso= 251.119 + sPSO -225.822 -145.207 -34.100 iso= -135.043 + --------------- --------------- --------------- + Total 32.822 121.162 194.244 iso= 116.076 + + -------------- + Nucleus 11C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.229 1.876 -0.000 + 1.821 255.783 0.000 + 0.000 0.000 228.345 + +Paramagnetic contribution to the shielding tensor (ppm): + -178.448 39.994 -0.000 + 40.233 -192.581 0.000 + -0.000 -0.000 -34.100 + +Total shielding tensor (ppm): + 90.782 41.870 -0.000 + 42.055 63.202 0.000 + -0.000 -0.000 194.244 + + + Diagonalized sT*s matrix: + + sDSO 258.644 266.369 228.345 iso= 251.119 + sPSO -225.822 -145.207 -34.100 iso= -135.043 + --------------- --------------- --------------- + Total 32.822 121.162 194.244 iso= 116.076 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.175 -4.495 0.000 + -4.209 40.292 -0.000 + 0.000 -0.000 19.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.183 6.940 0.000 + 4.840 -13.623 0.000 + -0.000 -0.000 3.083 + +Total shielding tensor (ppm): + 28.993 2.445 0.000 + 0.631 26.669 0.000 + -0.000 -0.000 22.572 + + + Diagonalized sT*s matrix: + + sDSO 19.488 41.918 29.550 iso= 30.319 + sPSO 3.083 -16.013 0.207 iso= -4.241 + --------------- --------------- --------------- + Total 22.572 25.905 29.757 iso= 26.078 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.175 -4.495 -0.000 + -4.209 40.292 0.000 + 0.000 -0.000 19.488 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.183 6.940 -0.000 + 4.840 -13.623 0.000 + 0.000 0.000 3.083 + +Total shielding tensor (ppm): + 28.993 2.445 -0.000 + 0.631 26.669 0.000 + 0.000 -0.000 22.572 + + + Diagonalized sT*s matrix: + + sDSO 19.488 41.918 29.550 iso= 30.319 + sPSO 3.083 -16.013 0.207 iso= -4.241 + --------------- --------------- --------------- + Total 22.572 25.905 29.757 iso= 26.078 + + -------------- + Nucleus 14C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.505 4.614 0.000 + 4.620 258.374 -0.000 + 0.000 -0.000 230.001 + +Paramagnetic contribution to the shielding tensor (ppm): + -175.417 39.894 -0.000 + 35.899 -174.566 -0.000 + -0.000 -0.000 -17.475 + +Total shielding tensor (ppm): + 89.087 44.508 -0.000 + 40.519 83.808 -0.000 + -0.000 -0.000 212.526 + + + Diagonalized sT*s matrix: + + sDSO 256.706 266.172 230.001 iso= 250.960 + sPSO -212.843 -137.141 -17.475 iso= -122.486 + --------------- --------------- --------------- + Total 43.864 129.032 212.526 iso= 128.474 + + -------------- + Nucleus 15C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.505 4.614 0.000 + 4.620 258.374 -0.000 + 0.000 -0.000 230.001 + +Paramagnetic contribution to the shielding tensor (ppm): + -175.417 39.894 0.000 + 35.899 -174.566 -0.000 + -0.000 -0.000 -17.475 + +Total shielding tensor (ppm): + 89.087 44.508 0.000 + 40.519 83.808 -0.000 + -0.000 -0.000 212.526 + + + Diagonalized sT*s matrix: + + sDSO 256.706 266.172 230.001 iso= 250.960 + sPSO -212.843 -137.141 -17.475 iso= -122.486 + --------------- --------------- --------------- + Total 43.864 129.032 212.526 iso= 128.474 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.356 0.144 0.000 + 0.568 39.961 0.000 + -0.000 -0.000 25.646 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.275 3.891 -0.000 + 0.996 -12.595 0.000 + 0.000 -0.000 -1.724 + +Total shielding tensor (ppm): + 29.081 4.035 -0.000 + 1.565 27.366 0.000 + 0.000 -0.000 23.923 + + + Diagonalized sT*s matrix: + + sDSO 25.646 36.018 34.299 iso= 31.988 + sPSO -1.724 -10.720 -3.150 iso= -5.198 + --------------- --------------- --------------- + Total 23.923 25.298 31.149 iso= 26.790 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.356 0.144 -0.000 + 0.568 39.961 0.000 + 0.000 -0.000 25.646 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.275 3.891 -0.000 + 0.996 -12.595 0.000 + 0.000 -0.000 -1.724 + +Total shielding tensor (ppm): + 29.081 4.035 -0.000 + 1.565 27.366 0.000 + 0.000 -0.000 23.923 + + + Diagonalized sT*s matrix: + + sDSO 25.646 36.018 34.299 iso= 31.988 + sPSO -1.724 -10.720 -3.150 iso= -5.198 + --------------- --------------- --------------- + Total 23.923 25.298 31.149 iso= 26.790 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.540 -2.338 -0.000 + -2.793 26.339 0.000 + 0.000 0.000 13.137 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.185 3.611 0.000 + 5.946 0.267 0.000 + -0.000 -0.000 12.274 + +Total shielding tensor (ppm): + 29.355 1.273 0.000 + 3.153 26.606 0.000 + -0.000 -0.000 25.411 + + + Diagonalized sT*s matrix: + + sDSO 32.069 13.137 36.810 iso= 27.339 + sPSO -6.692 12.274 -6.226 iso= -0.215 + --------------- --------------- --------------- + Total 25.377 25.411 30.584 iso= 27.124 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.540 -2.338 -0.000 + -2.793 26.339 0.000 + 0.000 0.000 13.137 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.185 3.611 0.000 + 5.946 0.267 0.000 + -0.000 0.000 12.274 + +Total shielding tensor (ppm): + 29.355 1.273 0.000 + 3.153 26.606 0.000 + -0.000 0.000 25.411 + + + Diagonalized sT*s matrix: + + sDSO 32.069 13.137 36.810 iso= 27.339 + sPSO -6.692 12.274 -6.226 iso= -0.215 + --------------- --------------- --------------- + Total 25.377 25.411 30.584 iso= 27.124 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 114.054 147.521 + 1 C 114.054 147.521 + 2 C 117.720 132.276 + 3 C 117.720 132.276 + 4 C 121.195 142.258 + 5 C 121.195 142.258 + 6 H 25.568 4.987 + 7 H 25.568 4.987 + 8 H 25.143 5.790 + 9 H 25.143 5.790 + 10 C 116.076 117.252 + 11 C 116.076 117.252 + 12 H 26.078 5.519 + 13 H 26.078 5.519 + 14 C 128.474 126.078 + 15 C 128.474 126.078 + 16 H 26.790 6.539 + 17 H 26.790 6.539 + 18 H 27.124 5.190 + 19 H 27.124 5.190 + + + +Timings for individual modules: + +Sum of individual times ... 9.273 sec (= 0.155 min) +GTO integral calculation ... 0.153 sec (= 0.003 min) 1.7 % +SCF iterations ... 5.514 sec (= 0.092 min) 59.5 % +EPR/NMR calculation ... 3.605 sec (= 0.060 min) 38.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 9 seconds 421 msec diff --git a/ORCA/ORCA4.2/dvb_raman.inp b/ORCA/ORCA4.2/dvb_raman.inp new file mode 100644 index 0000000..2c310a3 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_raman.inp @@ -0,0 +1,31 @@ +! rks b3lyp sto-3g usesym numfreq + +%elprop + polar 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_raman.out b/ORCA/ORCA4.2/dvb_raman.out new file mode 100644 index 0000000..483b3c5 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_raman.out @@ -0,0 +1,2227 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian calculation + will be started on localhost + +WARNING: Symmetry is not implemented for Numerical Hessian or Gradient calculations + ===> : Turning off Symmetry + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_raman.inp +| 1> ! rks b3lyp sto-3g usesym numfreq +| 2> +| 3> %elprop +| 4> polar 1 +| 5> end +| 6> +| 7> * xyz 0 1 +| 8> C -1.4152533224 0.2302217854 0.0000000000 +| 9> C 1.4152533224 -0.2302217854 0.0000000000 +| 10> C -0.4951331558 1.3144608674 0.0000000000 +| 11> C 0.4951331558 -1.3144608674 0.0000000000 +| 12> C 0.8894090436 1.0909493743 0.0000000000 +| 13> C -0.8894090436 -1.0909493743 0.0000000000 +| 14> H -0.8795511985 2.3437343748 0.0000000000 +| 15> H 0.8795511985 -2.3437343748 0.0000000000 +| 16> H 1.5779041557 1.9450061275 0.0000000000 +| 17> H -1.5779041557 -1.9450061275 0.0000000000 +| 18> C 2.8845844962 -0.5210893778 0.0000000000 +| 19> C -2.8845844962 0.5210893778 0.0000000000 +| 20> H 3.1403356810 -1.5919605685 0.0000000000 +| 21> H -3.1403356810 1.5919605685 0.0000000000 +| 22> C 3.8800428103 0.3822535424 0.0000000000 +| 23> C -3.8800428103 -0.3822535424 0.0000000000 +| 24> H 3.6946765858 1.4624389570 0.0000000000 +| 25> H -3.6946765858 -1.4624389570 0.0000000000 +| 26> H 4.9316453546 0.0711049543 0.0000000000 +| 27> H -4.9316453546 -0.0711049543 0.0000000000 +| 28> * +| 29> %pal +| 30> nprocs 4 +| 31> end +| 32> +| 33> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.415253 0.230222 0.000000 + C 1.415253 -0.230222 0.000000 + C -0.495133 1.314461 0.000000 + C 0.495133 -1.314461 0.000000 + C 0.889409 1.090949 0.000000 + C -0.889409 -1.090949 0.000000 + H -0.879551 2.343734 0.000000 + H 0.879551 -2.343734 0.000000 + H 1.577904 1.945006 0.000000 + H -1.577904 -1.945006 0.000000 + C 2.884584 -0.521089 0.000000 + C -2.884584 0.521089 0.000000 + H 3.140336 -1.591961 0.000000 + H -3.140336 1.591961 0.000000 + C 3.880043 0.382254 0.000000 + C -3.880043 -0.382254 0.000000 + H 3.694677 1.462439 0.000000 + H -3.694677 -1.462439 0.000000 + H 4.931645 0.071105 0.000000 + H -4.931645 -0.071105 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.674441 0.435056 0.000000 + 1 C 6.0000 0 12.011 2.674441 -0.435056 0.000000 + 2 C 6.0000 0 12.011 -0.935666 2.483971 0.000000 + 3 C 6.0000 0 12.011 0.935666 -2.483971 0.000000 + 4 C 6.0000 0 12.011 1.680740 2.061596 0.000000 + 5 C 6.0000 0 12.011 -1.680740 -2.061596 0.000000 + 6 H 1.0000 0 1.008 -1.662111 4.429016 0.000000 + 7 H 1.0000 0 1.008 1.662111 -4.429016 0.000000 + 8 H 1.0000 0 1.008 2.981807 3.675529 0.000000 + 9 H 1.0000 0 1.008 -2.981807 -3.675529 0.000000 + 10 C 6.0000 0 12.011 5.451075 -0.984716 0.000000 + 11 C 6.0000 0 12.011 -5.451075 0.984716 0.000000 + 12 H 1.0000 0 1.008 5.934374 -3.008369 0.000000 + 13 H 1.0000 0 1.008 -5.934374 3.008369 0.000000 + 14 C 6.0000 0 12.011 7.332218 0.722355 0.000000 + 15 C 6.0000 0 12.011 -7.332218 -0.722355 0.000000 + 16 H 1.0000 0 1.008 6.981927 2.763609 0.000000 + 17 H 1.0000 0 1.008 -6.981927 -2.763609 0.000000 + 18 H 1.0000 0 1.008 9.319459 0.134369 0.000000 + 19 H 1.0000 0 1.008 -9.319459 -0.134369 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_raman + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22584 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22584 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1129 +Average number of shells per batch ... 32.40 (80.99%) +Average number of basis functions per batch ... 52.18 (86.96%) +Average number of large shells per batch ... 27.32 (84.33%) +Average number of large basis fcns per batch ... 45.32 (86.86%) +Maximum spatial batch extension ... 3.90, 4.05, 22.17 au +Average spatial batch extension ... 0.49, 0.49, 1.03 au + +Time for grid setup = 0.061 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 70.005506048 + EX = -54.264798587 + EC = -2.295147275 + EX+EC = -56.559945863 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -381.9972474032 0.000000000000 0.04234247 0.00317912 0.0762853 0.7000 + 1 -382.0178339613 -0.020586558062 0.03328342 0.00251114 0.0477194 0.7000 + ***Turning on DIIS*** + 2 -382.0291574460 -0.011323484777 0.06525574 0.00497687 0.0256262 0.0000 + 3 -382.0467146084 -0.017557162340 0.02207792 0.00161645 0.0169676 0.0000 + 4 -382.0491693720 -0.002454763596 0.00554053 0.00038939 0.0040373 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -382.04928845 -0.0001190829 0.000381 0.000381 0.000969 0.000076 + *** Restarting incremental Fock matrix formation *** + 6 -382.04929522 -0.0000067677 0.000225 0.000902 0.000890 0.000048 + 7 -382.04929535 -0.0000001269 0.000169 0.000356 0.000640 0.000028 + 8 -382.04929582 -0.0000004699 0.000055 0.000119 0.000205 0.000014 + 9 -382.04929584 -0.0000000206 0.000037 0.000038 0.000099 0.000007 + 10 -382.04929587 -0.0000000299 0.000008 0.000023 0.000030 0.000002 + 11 -382.04929587 -0.0000000002 0.000006 0.000011 0.000014 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87244 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87244 +Total number of batches ... 1372 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4362 +Average number of shells per batch ... 31.23 (78.08%) +Average number of basis functions per batch ... 50.63 (84.39%) +Average number of large shells per batch ... 25.47 (81.53%) +Average number of large basis fcns per batch ... 42.56 (84.05%) +Maximum spatial batch extension ... 3.79, 3.90, 22.01 au +Average spatial batch extension ... 0.34, 0.35, 0.50 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001441408 +Integrated number of electrons ... 69.999765755 +Previous integrated no of electrons ... 69.996766267 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05073728 Eh -10396.12909 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98771515 Eh -22530.69117 eV +One Electron Energy: -1400.63659064 Eh -38113.25927 eV +Two Electron Energy: 572.64887549 Eh 15582.56810 eV + +Virial components: +Potential Energy : -757.89280268 Eh -20623.31163 eV +Kinetic Energy : 375.84206540 Eh 10227.18254 eV +Virial Ratio : 2.01651936 + + +DFT components: +N(Alpha) : 34.999882877625 electrons +N(Beta) : 34.999882877625 electrons +N(Total) : 69.999765755250 electrons +E(X) : -43.808382786353 Eh +E(C) : -2.717831082208 Eh +E(XC) : -46.526213868561 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6592e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9132e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9342e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 6.0105e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7444e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_raman.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_raman.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_raman.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_raman.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_raman.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.016169 -272.5538 + 1 2.0000 -10.016120 -272.5525 + 2 2.0000 -10.004054 -272.2242 + 3 2.0000 -10.004053 -272.2241 + 4 2.0000 -10.002984 -272.1950 + 5 2.0000 -10.002982 -272.1950 + 6 2.0000 -10.002341 -272.1775 + 7 2.0000 -10.002198 -272.1736 + 8 2.0000 -9.988397 -271.7981 + 9 2.0000 -9.988397 -271.7981 + 10 2.0000 -0.805807 -21.9271 + 11 2.0000 -0.750299 -20.4167 + 12 2.0000 -0.714199 -19.4343 + 13 2.0000 -0.696254 -18.9460 + 14 2.0000 -0.663619 -18.0580 + 15 2.0000 -0.584890 -15.9157 + 16 2.0000 -0.555451 -15.1146 + 17 2.0000 -0.527883 -14.3644 + 18 2.0000 -0.506296 -13.7770 + 19 2.0000 -0.453994 -12.3538 + 20 2.0000 -0.435549 -11.8519 + 21 2.0000 -0.407443 -11.0871 + 22 2.0000 -0.394064 -10.7230 + 23 2.0000 -0.392391 -10.6775 + 24 2.0000 -0.370794 -10.0898 + 25 2.0000 -0.347359 -9.4521 + 26 2.0000 -0.343428 -9.3452 + 27 2.0000 -0.320824 -8.7301 + 28 2.0000 -0.307466 -8.3666 + 29 2.0000 -0.289363 -7.8740 + 30 2.0000 -0.283878 -7.7247 + 31 2.0000 -0.259758 -7.0684 + 32 2.0000 -0.208560 -5.6752 + 33 2.0000 -0.191489 -5.2107 + 34 2.0000 -0.149226 -4.0606 + 35 0.0000 0.041211 1.1214 + 36 0.0000 0.093880 2.5546 + 37 0.0000 0.114467 3.1148 + 38 0.0000 0.185923 5.0592 + 39 0.0000 0.276045 7.5116 + 40 0.0000 0.336079 9.1452 + 41 0.0000 0.344208 9.3664 + 42 0.0000 0.383208 10.4276 + 43 0.0000 0.384854 10.4724 + 44 0.0000 0.413988 11.2652 + 45 0.0000 0.414846 11.2885 + 46 0.0000 0.429345 11.6831 + 47 0.0000 0.443030 12.0555 + 48 0.0000 0.457424 12.4471 + 49 0.0000 0.481990 13.1156 + 50 0.0000 0.529257 14.4018 + 51 0.0000 0.549986 14.9659 + 52 0.0000 0.580122 15.7859 + 53 0.0000 0.602151 16.3854 + 54 0.0000 0.628575 17.1044 + 55 0.0000 0.643480 17.5100 + 56 0.0000 0.686497 18.6805 + 57 0.0000 0.721012 19.6197 + 58 0.0000 0.782767 21.3002 + 59 0.0000 0.797990 21.7144 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004550 + 1 C : -0.004550 + 2 C : -0.076286 + 3 C : -0.076286 + 4 C : -0.076829 + 5 C : -0.076829 + 6 H : 0.077595 + 7 H : 0.077595 + 8 H : 0.079068 + 9 H : 0.079068 + 10 C : -0.076011 + 11 C : -0.076011 + 12 H : 0.076277 + 13 H : 0.076277 + 14 C : -0.154121 + 15 C : -0.154121 + 16 H : 0.075783 + 17 H : 0.075783 + 18 H : 0.079073 + 19 H : 0.079073 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136832 s : 3.136832 + pz : 0.993544 p : 2.867717 + px : 0.929516 + py : 0.944657 + 1 C s : 3.136832 s : 3.136832 + pz : 0.993544 p : 2.867717 + px : 0.929516 + py : 0.944657 + 2 C s : 3.150896 s : 3.150896 + pz : 1.001408 p : 2.925390 + px : 0.950749 + py : 0.973234 + 3 C s : 3.150896 s : 3.150896 + pz : 1.001408 p : 2.925390 + px : 0.950749 + py : 0.973234 + 4 C s : 3.148717 s : 3.148717 + pz : 1.000837 p : 2.928111 + px : 0.961787 + py : 0.965487 + 5 C s : 3.148717 s : 3.148717 + pz : 1.000837 p : 2.928111 + px : 0.961787 + py : 0.965487 + 6 H s : 0.922405 s : 0.922405 + 7 H s : 0.922405 s : 0.922405 + 8 H s : 0.920932 s : 0.920932 + 9 H s : 0.920932 s : 0.920932 + 10 C s : 3.153779 s : 3.153779 + pz : 0.998136 p : 2.922232 + px : 0.935517 + py : 0.988580 + 11 C s : 3.153779 s : 3.153779 + pz : 0.998136 p : 2.922232 + px : 0.935517 + py : 0.988580 + 12 H s : 0.923723 s : 0.923723 + 13 H s : 0.923723 s : 0.923723 + 14 C s : 3.168726 s : 3.168726 + pz : 1.006075 p : 2.985395 + px : 0.988125 + py : 0.991196 + 15 C s : 3.168726 s : 3.168726 + pz : 1.006075 p : 2.985395 + px : 0.988125 + py : 0.991196 + 16 H s : 0.924217 s : 0.924217 + 17 H s : 0.924217 s : 0.924217 + 18 H s : 0.920927 s : 0.920927 + 19 H s : 0.920927 s : 0.920927 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003593 + 1 C : 0.003593 + 2 C : -0.043613 + 3 C : -0.043613 + 4 C : -0.043976 + 5 C : -0.043976 + 6 H : 0.041921 + 7 H : 0.041921 + 8 H : 0.043568 + 9 H : 0.043568 + 10 C : -0.038768 + 11 C : -0.038768 + 12 H : 0.040731 + 13 H : 0.040731 + 14 C : -0.091137 + 15 C : -0.091137 + 16 H : 0.042797 + 17 H : 0.042797 + 18 H : 0.044883 + 19 H : 0.044883 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032313 s : 3.032313 + pz : 0.992628 p : 2.964095 + px : 0.975481 + py : 0.995986 + 1 C s : 3.032313 s : 3.032313 + pz : 0.992628 p : 2.964095 + px : 0.975481 + py : 0.995986 + 2 C s : 3.031757 s : 3.031757 + pz : 1.001720 p : 3.011856 + px : 1.003418 + py : 1.006717 + 3 C s : 3.031757 s : 3.031757 + pz : 1.001720 p : 3.011856 + px : 1.003418 + py : 1.006717 + 4 C s : 3.029446 s : 3.029446 + pz : 1.001249 p : 3.014530 + px : 1.007507 + py : 1.005774 + 5 C s : 3.029446 s : 3.029446 + pz : 1.001249 p : 3.014530 + px : 1.007507 + py : 1.005774 + 6 H s : 0.958079 s : 0.958079 + 7 H s : 0.958079 s : 0.958079 + 8 H s : 0.956432 s : 0.956432 + 9 H s : 0.956432 s : 0.956432 + 10 C s : 3.033482 s : 3.033482 + pz : 0.997510 p : 3.005287 + px : 0.986292 + py : 1.021485 + 11 C s : 3.033482 s : 3.033482 + pz : 0.997510 p : 3.005287 + px : 0.986292 + py : 1.021485 + 12 H s : 0.959269 s : 0.959269 + 13 H s : 0.959269 s : 0.959269 + 14 C s : 3.033003 s : 3.033003 + pz : 1.006893 p : 3.058134 + px : 1.025497 + py : 1.025745 + 15 C s : 3.033003 s : 3.033003 + pz : 1.006893 p : 3.058134 + px : 1.025497 + py : 1.025745 + 16 H s : 0.957203 s : 0.957203 + 17 H s : 0.957203 s : 0.957203 + 18 H s : 0.955117 s : 0.955117 + 19 H s : 0.955117 s : 0.955117 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0045 6.0000 -0.0045 3.9731 3.9731 0.0000 + 1 C 6.0045 6.0000 -0.0045 3.9731 3.9731 -0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0768 6.0000 -0.0768 3.9701 3.9701 -0.0000 + 5 C 6.0768 6.0000 -0.0768 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 8 H 0.9209 1.0000 0.0791 0.9937 0.9937 0.0000 + 9 H 0.9209 1.0000 0.0791 0.9937 0.9937 0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 -0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 -0.0000 + 16 H 0.9242 1.0000 0.0758 0.9943 0.9943 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9943 0.9943 0.0000 + 18 H 0.9209 1.0000 0.0791 0.9937 0.9937 -0.0000 + 19 H 0.9209 1.0000 0.0791 0.9937 0.9937 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3630 B( 0-C , 5-C ) : 1.3651 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3630 B( 1-C , 4-C ) : 1.3651 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9012 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9012 B( 14-C , 16-H ) : 0.9665 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9665 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.240 sec +Sum of individual times .... 3.106 sec ( 95.9%) + +Fock matrix formation .... 2.542 sec ( 78.4%) + XC integration .... 0.385 sec ( 15.2% of F) + Basis function eval. .... 0.210 sec ( 54.5% of XC) + Density eval. .... 0.048 sec ( 12.5% of XC) + XC-Functional eval. .... 0.050 sec ( 13.1% of XC) + XC-Potential eval. .... 0.041 sec ( 10.5% of XC) +Diagonalization .... 0.003 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.0%) +Initial guess .... 0.102 sec ( 3.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) +Grid generation .... 0.456 sec ( 14.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050737278922 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000783540 0.000162838 0.000000000 + 2 C : -0.000783541 -0.000162839 0.000000000 + 3 C : -0.001181972 0.000197112 -0.000000000 + 4 C : 0.001181972 -0.000197114 -0.000000000 + 5 C : -0.000204407 0.001292970 0.000000000 + 6 C : 0.000204403 -0.001292970 0.000000000 + 7 H : 0.000158180 0.000059323 0.000000000 + 8 H : -0.000158179 -0.000059322 0.000000000 + 9 H : 0.000208269 -0.000956762 -0.000000000 + 10 H : -0.000208270 0.000956761 0.000000000 + 11 C : -0.000587752 0.000487854 0.000000000 + 12 C : 0.000587752 -0.000487854 -0.000000000 + 13 H : 0.000459532 -0.000186032 0.000000000 + 14 H : -0.000459532 0.000186033 -0.000000000 + 15 C : -0.000052711 -0.000102523 -0.000000000 + 16 C : 0.000052712 0.000102524 -0.000000000 + 17 H : -0.000304932 -0.000294322 -0.000000000 + 18 H : 0.000304935 0.000294324 -0.000000000 + 19 H : 0.000288044 -0.000056626 0.000000000 + 20 H : -0.000288044 0.000056626 0.000000000 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0034308989 +RMS gradient ... 0.0004429271 +MAX gradient ... 0.0012929703 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.016 sec + +One electron gradient .... 0.014 sec ( 1.4%) +Prescreening matrices .... 0.003 sec ( 0.3%) +Two electron gradient .... 0.404 sec ( 39.8%) +XC gradient .... 0.514 sec ( 50.6%) + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + (+) Polarizability + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... Analytic (CP-SCF) +GBWName ... dvb_raman.gbw +Electron density file ... dvb_raman.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 0.000000 +x,y,z [Debye]: -0.000000 -0.000000 0.000000 + + +Transforming and storing MO dipole integrals ... done + + ... starting polarizability calculation + +Opening the Dipole integral file ... (dvb_raman.dmo.tmp) done +Reading Dipole-MO integrals ... done +Solving CP-SCF equations ... + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_raman.gbw +Input Perturbation ... dvb_raman.cpv.tmp +Wavefunction output ... dvb_raman.cpu.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 64 +Convergence tolerance ... 1.000e-06 +Integral handling ... Direct +Number of perturbations ... 3 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 34 to 35... 59 +DFT calculation ... on +Exchange functional (SCF) ... B88 +Exchange functional (CP-SCF) ... B88 + X-Alpha parameter XAlpha (SCF) ... 0.666667 + X-Alpha parameter XAlpha (CP-SCF) ... 0.666667 + Becke's b parameter XBeta (SCF) ... 0.004200 + Becke's b parameter XBeta (CP-SCF) ... 0.004200 +Correlation functional (SCF) ... LYP +Correlation functional (CP-SCF) ... LYP + LDA part of GGA corr. LDAOpt (SCF) ... VWN-5 + LDA part of GGA corr. LDAOpt (CP-SCF) ... VWN-5 +Hybrid DFT ... on + Exchange mixing (SCF) ... 0.200 + Exchange mixing (CP-SCF) ... 0.200 + GGA exch. scaling(SCF) ... 0.720 + GGA exch. scaling (CP-SCF) ... 0.720 + GGA corr. scaling (SCF) ... 0.810 + GGA corr. scaling (CP-SCF) ... 0.810 +Variables per vector in CP-SCF ... 875 +Number of vectors sought ... 3 +Recalculating density on grid ... done +Calculating the xc-kernel ... done + CP-SCF ITERATION 0: + CP-SCF ITERATION 1: 0.610187463751 + CP-SCF ITERATION 2: 0.073872569476 + CP-SCF ITERATION 3: 0.011630987507 + CP-SCF ITERATION 4: 0.000634656420 + CP-SCF ITERATION 5: 0.000074120899 + CP-SCF ITERATION 6: 0.000000947169 +done +Reading CP-SCF coefficients ... done +Doing the polarizability tensor ... done +Cleaning up ... done + +------------------------- +THE POLARIZABILITY TENSOR +------------------------- + +The raw cartesian tensor (atomic units): + 142.45162 8.84542 -0.00000 + 8.84542 68.69025 -0.00000 + -0.00000 -0.00000 11.34348 +diagonalized tensor: + 11.34348 67.64435 143.49753 + + 0.00000 -0.11742 -0.99308 + 0.00000 0.99308 -0.11742 + 1.00000 -0.00000 0.00000 + +Isotropic polarizability : 74.16178 + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES + (4-process run) +---------------------------------------------------------------------------- + +Number of atoms ... 20 +Central differences ... used +Number of displacements ... 120 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... on +Polarizability calculation ... 1 +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >dvb_raman.lastscf +Integral program output ... >dvb_raman.lastint +Gradient program output ... >dvb_raman.lastgrad +Dipole moment program output ... >dvb_raman.lastmom +AutoCI program output ... >dvb_raman.lastautoci + + + <<< Energy and Gradient at the input geometry >>> + + <<< Energy and Gradient at displaced geometries >>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + <<>> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 76.62 cm**-1 + 7: 120.35 cm**-1 + 8: 177.24 cm**-1 + 9: 185.78 cm**-1 + 10: 261.46 cm**-1 + 11: 316.61 cm**-1 + 12: 408.38 cm**-1 + 13: 433.81 cm**-1 + 14: 478.15 cm**-1 + 15: 483.85 cm**-1 + 16: 576.19 cm**-1 + 17: 666.20 cm**-1 + 18: 673.09 cm**-1 + 19: 717.76 cm**-1 + 20: 734.21 cm**-1 + 21: 813.39 cm**-1 + 22: 861.30 cm**-1 + 23: 899.22 cm**-1 + 24: 900.64 cm**-1 + 25: 983.89 cm**-1 + 26: 983.97 cm**-1 + 27: 1020.66 cm**-1 + 28: 1038.99 cm**-1 + 29: 1072.41 cm**-1 + 30: 1101.58 cm**-1 + 31: 1108.73 cm**-1 + 32: 1110.17 cm**-1 + 33: 1110.33 cm**-1 + 34: 1202.87 cm**-1 + 35: 1260.65 cm**-1 + 36: 1284.97 cm**-1 + 37: 1295.69 cm**-1 + 38: 1350.84 cm**-1 + 39: 1397.10 cm**-1 + 40: 1421.49 cm**-1 + 41: 1427.86 cm**-1 + 42: 1513.54 cm**-1 + 43: 1563.46 cm**-1 + 44: 1573.11 cm**-1 + 45: 1639.43 cm**-1 + 46: 1690.06 cm**-1 + 47: 1738.18 cm**-1 + 48: 1812.64 cm**-1 + 49: 1813.46 cm**-1 + 50: 3392.75 cm**-1 + 51: 3393.57 cm**-1 + 52: 3430.06 cm**-1 + 53: 3430.18 cm**-1 + 54: 3447.21 cm**-1 + 55: 3450.03 cm**-1 + 56: 3470.02 cm**-1 + 57: 3472.49 cm**-1 + 58: 3544.79 cm**-1 + 59: 3544.80 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 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0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq (cm**-1) T**2 TX TY TZ +------------------------------------------------------------------- + 6: 76.62 0.077434 ( -0.000002 -0.000002 0.278270) + 7: 120.35 0.000000 ( 0.000002 0.000002 -0.000004) + 8: 177.24 0.438727 ( 0.635076 0.188165 0.000001) + 9: 185.78 0.243543 ( -0.000000 0.000001 0.493501) + 10: 261.46 0.000000 ( -0.000000 -0.000003 -0.000003) + 11: 316.61 0.000000 ( 0.000001 -0.000001 -0.000002) + 12: 408.38 0.000000 ( 0.000002 -0.000003 -0.000013) + 13: 433.81 0.116046 ( 0.000001 -0.000001 -0.340655) + 14: 478.15 5.831314 ( 0.000032 0.000012 2.414811) + 15: 483.85 1.950917 ( -1.315478 -0.469503 0.000060) + 16: 576.19 0.000000 ( -0.000001 -0.000003 0.000001) + 17: 666.20 0.000000 ( -0.000004 -0.000002 -0.000001) + 18: 673.09 0.000000 ( 0.000003 0.000000 -0.000001) + 19: 717.76 0.390619 ( 0.000015 0.000001 0.624996) + 20: 734.21 3.615422 ( 1.896851 0.131820 -0.000000) + 21: 813.39 0.000000 ( 0.000003 0.000002 0.000000) + 22: 861.30 0.000000 ( 0.000001 0.000002 -0.000017) + 23: 899.22 0.000000 ( 0.000001 -0.000000 -0.000207) + 24: 900.64 26.794117 ( 0.000005 0.000002 -5.176303) + 25: 983.89 0.000000 ( -0.000007 -0.000001 0.000127) + 26: 983.97 37.297155 ( -0.000000 0.000003 -6.107140) + 27: 1020.66 0.000000 ( 0.000002 0.000004 0.000003) + 28: 1038.99 0.008622 ( -0.000000 -0.000001 -0.092857) + 29: 1072.41 0.868282 ( -0.887641 -0.283507 -0.000000) + 30: 1101.58 8.526302 ( -2.858769 0.594760 0.000006) + 31: 1108.73 0.000000 ( 0.000002 -0.000001 -0.000188) + 32: 1110.17 13.341964 ( 0.000000 0.000004 -3.652665) + 33: 1110.33 0.000024 ( -0.000047 0.000005 -0.004931) + 34: 1202.87 2.332548 ( -1.080753 -1.079129 -0.000006) + 35: 1260.65 0.000000 ( -0.000005 -0.000003 -0.000005) + 36: 1284.97 0.225810 ( -0.123550 -0.458852 -0.000002) + 37: 1295.69 0.000000 ( -0.000002 -0.000002 -0.000000) + 38: 1350.84 9.325779 ( 3.049897 -0.154626 0.000001) + 39: 1397.10 0.000000 ( 0.000026 0.000004 0.000002) + 40: 1421.49 8.199281 ( -2.742549 -0.823228 -0.000000) + 41: 1427.86 0.000000 ( 0.000193 0.000082 -0.000003) + 42: 1513.54 19.023172 ( -0.890501 4.269681 0.000000) + 43: 1563.46 0.000000 ( -0.000010 -0.000002 -0.000001) + 44: 1573.11 0.032403 ( 0.142139 -0.110450 -0.000001) + 45: 1639.43 15.799763 ( -3.945406 -0.483256 0.000001) + 46: 1690.06 0.000000 ( -0.000000 -0.000003 0.000000) + 47: 1738.18 0.000000 ( 0.000001 0.000000 0.000001) + 48: 1812.64 0.000000 ( -0.000000 -0.000092 0.000001) + 49: 1813.46 1.106936 ( -0.017266 -1.051968 -0.000001) + 50: 3392.75 92.028013 ( 9.343641 2.173567 -0.000000) + 51: 3393.57 0.000000 ( 0.000418 0.000105 0.000000) + 52: 3430.06 0.000009 ( -0.002939 0.000815 0.000000) + 53: 3430.18 6.128938 ( -2.387647 0.654278 -0.000000) + 54: 3447.21 0.601809 ( 0.092515 -0.770227 0.000000) + 55: 3450.03 0.000000 ( -0.000012 0.000087 0.000000) + 56: 3470.02 4.336117 ( 0.745746 1.944217 -0.000000) + 57: 3472.49 0.000000 ( -0.000000 -0.000024 -0.000001) + 58: 3544.79 0.028560 ( 0.168760 -0.008958 -0.000000) + 59: 3544.80 0.000000 ( 0.000297 -0.000015 0.000000) + +-------------- +RAMAN SPECTRUM +-------------- + + Mode freq (cm**-1) Activity Depolarization +------------------------------------------------------------------- + 6: 76.62 0.000000 0.597149 + 7: 120.35 2.483069 0.750000 + 8: 177.24 0.000000 0.734931 + 9: 185.78 0.000000 0.625268 + 10: 261.46 7.722831 0.389166 + 11: 316.61 2.055568 0.750000 + 12: 408.38 1.377892 0.200945 + 13: 433.81 0.000000 0.338106 + 14: 478.15 0.000000 0.000000 + 15: 483.85 0.000000 0.563656 + 16: 576.19 9.721510 0.331894 + 17: 666.20 12.156187 0.750000 + 18: 673.09 7.849592 0.708208 + 19: 717.76 0.000000 0.724839 + 20: 734.21 0.000000 0.400757 + 21: 813.39 12.633426 0.750000 + 22: 861.30 8.613555 0.167474 + 23: 899.22 5.253340 0.750000 + 24: 900.64 0.000000 0.729590 + 25: 983.89 2.507249 0.750000 + 26: 983.97 0.000000 0.668235 + 27: 1020.66 5.335344 0.750000 + 28: 1038.99 0.000000 0.633724 + 29: 1072.41 0.000000 0.711788 + 30: 1101.58 0.000000 0.491080 + 31: 1108.73 15.688869 0.223260 + 32: 1110.17 0.000004 0.741899 + 33: 1110.33 1.934505 0.750000 + 34: 1202.87 0.000000 0.450354 + 35: 1260.65 177.806441 0.230926 + 36: 1284.97 0.000000 0.323365 + 37: 1295.69 120.704339 0.336153 + 38: 1350.84 0.000000 0.698371 + 39: 1397.10 16.917042 0.717931 + 40: 1421.49 0.000000 0.311750 + 41: 1427.86 68.628033 0.297973 + 42: 1513.54 0.000000 0.372617 + 43: 1563.46 331.888669 0.339254 + 44: 1573.11 0.000000 0.335466 + 45: 1639.43 0.000000 0.449404 + 46: 1690.06 28.155702 0.415986 + 47: 1738.18 1048.051643 0.395491 + 48: 1812.64 506.848459 0.284373 + 49: 1813.46 0.000004 0.286253 + 50: 3392.75 0.000000 0.200046 + 51: 3393.57 68.744914 0.191412 + 52: 3430.06 107.298605 0.251181 + 53: 3430.18 0.000163 0.250732 + 54: 3447.21 0.000001 0.499757 + 55: 3450.03 67.549757 0.543495 + 56: 3470.02 0.000000 0.321502 + 57: 3472.49 97.670370 0.211046 + 58: 3544.79 0.000425 0.598363 + 59: 3544.80 135.919784 0.597816 + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 54 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 130.19 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 76.62 E(vib) ... 0.49 +freq. 120.35 E(vib) ... 0.44 +freq. 177.24 E(vib) ... 0.37 +freq. 185.78 E(vib) ... 0.37 +freq. 261.46 E(vib) ... 0.30 +freq. 316.61 E(vib) ... 0.25 +freq. 408.38 E(vib) ... 0.19 +freq. 433.81 E(vib) ... 0.17 +freq. 478.15 E(vib) ... 0.15 +freq. 483.85 E(vib) ... 0.15 +freq. 576.19 E(vib) ... 0.11 +freq. 666.20 E(vib) ... 0.08 +freq. 673.09 E(vib) ... 0.08 +freq. 717.76 E(vib) ... 0.07 +freq. 734.21 E(vib) ... 0.06 +freq. 813.39 E(vib) ... 0.05 +freq. 861.30 E(vib) ... 0.04 +freq. 899.22 E(vib) ... 0.03 +freq. 900.64 E(vib) ... 0.03 +freq. 983.89 E(vib) ... 0.02 +freq. 983.97 E(vib) ... 0.02 +freq. 1020.66 E(vib) ... 0.02 +freq. 1038.99 E(vib) ... 0.02 +freq. 1072.41 E(vib) ... 0.02 +freq. 1101.58 E(vib) ... 0.02 +freq. 1108.73 E(vib) ... 0.02 +freq. 1110.17 E(vib) ... 0.02 +freq. 1110.33 E(vib) ... 0.02 +freq. 1202.87 E(vib) ... 0.01 +freq. 1260.65 E(vib) ... 0.01 +freq. 1284.97 E(vib) ... 0.01 +freq. 1295.69 E(vib) ... 0.01 +freq. 1350.84 E(vib) ... 0.01 +freq. 1397.10 E(vib) ... 0.00 +freq. 1421.49 E(vib) ... 0.00 +freq. 1427.86 E(vib) ... 0.00 +freq. 1513.54 E(vib) ... 0.00 +freq. 1563.46 E(vib) ... 0.00 +freq. 1573.11 E(vib) ... 0.00 +freq. 1639.43 E(vib) ... 0.00 +freq. 1690.06 E(vib) ... 0.00 +freq. 1738.18 E(vib) ... 0.00 +freq. 1812.64 E(vib) ... 0.00 +freq. 1813.46 E(vib) ... 0.00 +freq. 3392.75 E(vib) ... 0.00 +freq. 3393.57 E(vib) ... 0.00 +freq. 3430.06 E(vib) ... 0.00 +freq. 3430.18 E(vib) ... 0.00 +freq. 3447.21 E(vib) ... 0.00 +freq. 3450.03 E(vib) ... 0.00 +freq. 3470.02 E(vib) ... 0.00 +freq. 3472.49 E(vib) ... 0.00 +freq. 3544.79 E(vib) ... 0.00 +freq. 3544.80 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -382.05073728 Eh +Zero point energy ... 0.17741503 Eh 111.33 kcal/mol +Thermal vibrational correction ... 0.00583245 Eh 3.66 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -381.86465726 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00866499 Eh 5.44 kcal/mol +Non-thermal (ZPE) correction 0.17741503 Eh 111.33 kcal/mol +----------------------------------------------------------------------- +Total correction 0.18608002 Eh 116.77 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -381.86465726 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -381.86371305 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2h, Symmetry Number: 2 +Rotational constants in cm-1: 0.153923 0.022856 0.019901 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as mutliplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00969727 Eh 6.09 kcal/mol +Rotational entropy ... 0.01337276 Eh 8.39 kcal/mol +Translational entropy ... 0.01924489 Eh 12.08 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.04231492 Eh 26.55 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01402722 Eh 8.80 kcal/mol| +| sn= 2 | S(rot)= 0.01337276 Eh 8.39 kcal/mol| +| sn= 3 | S(rot)= 0.01298993 Eh 8.15 kcal/mol| +| sn= 4 | S(rot)= 0.01271831 Eh 7.98 kcal/mol| +| sn= 5 | S(rot)= 0.01250762 Eh 7.85 kcal/mol| +| sn= 6 | S(rot)= 0.01233548 Eh 7.74 kcal/mol| +| sn= 7 | S(rot)= 0.01218993 Eh 7.65 kcal/mol| +| sn= 8 | S(rot)= 0.01206385 Eh 7.57 kcal/mol| +| sn= 9 | S(rot)= 0.01195264 Eh 7.50 kcal/mol| +| sn=10 | S(rot)= 0.01185316 Eh 7.44 kcal/mol| +| sn=11 | S(rot)= 0.01176317 Eh 7.38 kcal/mol| +| sn=12 | S(rot)= 0.01168102 Eh 7.33 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -381.86371305 Eh +Total entropy correction ... -0.04231492 Eh -26.55 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -381.90602797 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.14470931 Eh 90.81 kcal/mol + + +Total Time for Numerical Frequencies : 458.009 sec +Time for Reference State(s) : 6.301 sec +Time for Displacements : 450.436 sec + +Timings for individual modules: + +Sum of individual times ... 16.180 sec (= 0.270 min) +GTO integral calculation ... 1.454 sec (= 0.024 min) 9.0 % +SCF iterations ... 5.469 sec (= 0.091 min) 33.8 % +Solution of CP-SCF eqns. ... 6.117 sec (= 0.102 min) 37.8 % +SCF Gradient evaluation ... 3.140 sec (= 0.052 min) 19.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 7 minutes 48 seconds 662 msec diff --git a/ORCA/ORCA4.2/dvb_rocis.inp b/ORCA/ORCA4.2/dvb_rocis.inp new file mode 100644 index 0000000..29be206 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_rocis.inp @@ -0,0 +1,38 @@ +! TightSCF STO-3G RIJCOSX AutoAux + +% rocis + NRoots 5 + MaxCore 2500 + MaxDim 50 + DoRI true + SOC true + DoHigherMult true + DoQuad true + OrbWin = 0, 0, 0, 2000 +end + +* xyz 1 2 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_rocis.out b/ORCA/ORCA4.2/dvb_rocis.out new file mode 100644 index 0000000..33f6517 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_rocis.out @@ -0,0 +1,2350 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +WARNING: ROCIS module was invoked for a UHF/UKS reference function! + ===> : Will create qro's and use them for the (X)CIS step! + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_rocis.inp +| 1> ! TightSCF STO-3G RIJCOSX AutoAux +| 2> +| 3> % rocis +| 4> NRoots 5 +| 5> MaxCore 2500 +| 6> MaxDim 50 +| 7> DoRI true +| 8> SOC true +| 9> DoHigherMult true +| 10> DoQuad true +| 11> OrbWin = 0, 0, 0, 2000 +| 12> end +| 13> +| 14> * xyz 1 2 +| 15> C 0.27867948 -1.36683162 0.00000000 +| 16> C 1.32303041 -0.44173575 0.00000000 +| 17> C 1.04434506 0.92484978 0.00000000 +| 18> C -0.27867948 1.36683162 0.00000000 +| 19> C -1.32303041 0.44173575 0.00000000 +| 20> C -1.04434506 -0.92484978 0.00000000 +| 21> H 2.36595443 -0.79037726 0.00000000 +| 22> H 1.86746094 1.65407997 0.00000000 +| 23> H -2.36595443 0.79037726 0.00000000 +| 24> H -1.86746094 -1.65407997 0.00000000 +| 25> C -0.58659169 2.87589931 0.00000000 +| 26> C 0.36350188 3.80076420 0.00000000 +| 27> H -1.65647768 3.12394312 0.00000000 +| 28> H 0.14429560 4.87693235 0.00000000 +| 29> H 1.43338788 3.55272039 0.00000000 +| 30> C 0.58659169 -2.87589931 0.00000000 +| 31> C -0.36350188 -3.80076420 0.00000000 +| 32> H 1.65647768 -3.12394312 0.00000000 +| 33> H -0.14429560 -4.87693235 0.00000000 +| 34> H -1.43338788 -3.55272039 0.00000000 +| 35> * +| 36> %pal +| 37> nprocs 4 +| 38> end +| 39> +| 40> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.278679 -1.366832 0.000000 + C 1.323030 -0.441736 0.000000 + C 1.044345 0.924850 0.000000 + C -0.278679 1.366832 0.000000 + C -1.323030 0.441736 0.000000 + C -1.044345 -0.924850 0.000000 + H 2.365954 -0.790377 0.000000 + H 1.867461 1.654080 0.000000 + H -2.365954 0.790377 0.000000 + H -1.867461 -1.654080 0.000000 + C -0.586592 2.875899 0.000000 + C 0.363502 3.800764 0.000000 + H -1.656478 3.123943 0.000000 + H 0.144296 4.876932 0.000000 + H 1.433388 3.552720 0.000000 + C 0.586592 -2.875899 0.000000 + C -0.363502 -3.800764 0.000000 + H 1.656478 -3.123943 0.000000 + H -0.144296 -4.876932 0.000000 + H -1.433388 -3.552720 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.526628 -2.582937 0.000000 + 1 C 6.0000 0 12.011 2.500165 -0.834760 0.000000 + 2 C 6.0000 0 12.011 1.973526 1.747713 0.000000 + 3 C 6.0000 0 12.011 -0.526628 2.582937 0.000000 + 4 C 6.0000 0 12.011 -2.500165 0.834760 0.000000 + 5 C 6.0000 0 12.011 -1.973526 -1.747713 0.000000 + 6 H 1.0000 0 1.008 4.471006 -1.493597 0.000000 + 7 H 1.0000 0 1.008 3.528990 3.125758 0.000000 + 8 H 1.0000 0 1.008 -4.471006 1.493597 0.000000 + 9 H 1.0000 0 1.008 -3.528990 -3.125758 0.000000 + 10 C 6.0000 0 12.011 -1.108498 5.434662 0.000000 + 11 C 6.0000 0 12.011 0.686919 7.182403 0.000000 + 12 H 1.0000 0 1.008 -3.130289 5.903397 0.000000 + 13 H 1.0000 0 1.008 0.272679 9.216067 0.000000 + 14 H 1.0000 0 1.008 2.708711 6.713669 0.000000 + 15 C 6.0000 0 12.011 1.108498 -5.434662 0.000000 + 16 C 6.0000 0 12.011 -0.686919 -7.182403 0.000000 + 17 H 1.0000 0 1.008 3.130289 -5.903397 0.000000 + 18 H 1.0000 0 1.008 -0.272679 -9.216067 0.000000 + 19 H 1.0000 0 1.008 -2.708711 -6.713669 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395159931220 0.00000000 0.00000000 + C 2 1 0 1.394711990022 120.00864270 0.00000000 + C 3 2 1 1.394898519725 119.99907158 0.00000000 + C 4 3 2 1.395159931220 119.99228572 0.00000000 + C 5 4 3 1.394711990022 120.00864270 0.00000000 + H 2 1 3 1.099655134116 119.98078866 180.00000000 + H 3 2 1 1.099680145277 120.01279270 180.00000000 + H 5 4 3 1.099655134116 119.98078866 180.00000000 + H 6 5 4 1.099680145277 120.01279270 180.00000000 + C 4 3 2 1.540160777993 120.00529475 180.00000000 + C 11 4 3 1.325915855743 122.69669283 0.00000000 + H 11 4 3 1.098263066518 114.58532990 180.00000000 + H 12 11 4 1.098266488729 122.71593921 180.00000085 + H 12 11 4 1.098263076260 122.71797739 0.00000000 + C 1 2 3 1.540160777993 120.00241953 180.00000085 + C 16 1 2 1.325915855743 122.69669283 180.00000000 + H 16 1 2 1.098263066518 114.58532990 0.00000000 + H 17 16 1 1.098266488729 122.71593921 180.00000085 + H 17 16 1 1.098263076260 122.71797739 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636470183027 0.00000000 0.00000000 + C 2 1 0 2.635623696837 120.00864270 0.00000000 + C 3 2 1 2.635976186893 119.99907158 0.00000000 + C 4 3 2 2.636470183027 119.99228572 0.00000000 + C 5 4 3 2.635623696837 120.00864270 0.00000000 + H 2 1 3 2.078047045240 119.98078866 180.00000000 + H 3 2 1 2.078094309484 120.01279270 180.00000000 + H 5 4 3 2.078047045240 119.98078866 180.00000000 + H 6 5 4 2.078094309484 120.01279270 180.00000000 + C 4 3 2 2.910482072614 120.00529475 180.00000000 + C 11 4 3 2.505617843978 122.69669283 0.00000000 + H 11 4 3 2.075416418720 114.58532990 180.00000000 + H 12 11 4 2.075422885762 122.71593921 180.00000085 + H 12 11 4 2.075416437129 122.71797739 0.00000000 + C 1 2 3 2.910482072614 120.00241953 180.00000085 + C 16 1 2 2.505617843978 122.69669283 180.00000000 + H 16 1 2 2.075416418720 114.58532990 0.00000000 + H 17 16 1 2.075422885762 122.71593921 180.00000085 + H 17 16 1 2.075416437129 122.71797739 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111} + Group 2 Type H : 7s2p contracted to 7s2p pattern {1111111/11} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + +Gaussian basis set: + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 +Auxiliary gaussian basis set: + # of primitive gaussian shells ... 350 + # of primitive gaussian functions ... 790 + # of contracted shells ... 350 + # of contracted aux-basis functions ... 790 + Highest angular momentum ... 2 + Maximum contraction depth ... 1 +Ratio of auxiliary to basis functions ... 13.17 +Integral package used ... LIBINT + One Electron integrals ... done + Ordering auxiliary basis shells ... done + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + Pre-screening matrix ... done + Shell pair data ... + Ordering of the shell pairs ... done ( 0.000 sec) 762 of 820 pairs + Determination of significant pairs ... done ( 0.000 sec) + Creation of shell pair data ... done ( 0.000 sec) + Storage of shell pair data ... done ( 0.000 sec) + Shell pair data done in ( 0.001 sec) + Computing two index integrals ... done + Cholesky decomposition of the V-matrix ... done + + +Timings: + Total evaluation time ... 0.185 sec ( 0.003 min) + One electron matrix time ... 0.008 sec ( 0.000 min) = 4.1% + Schwartz matrix evaluation time ... 0.075 sec ( 0.001 min) = 40.7% + Two index repulsion integral time ... 0.008 sec ( 0.000 min) = 4.6% + Cholesky decomposition of V ... 0.085 sec ( 0.001 min) = 46.1% + Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + RI-approximation to the Coulomb term is turned on + Number of auxiliary basis functions .... 790 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... dvb_rocis + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 1 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 69 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.0061360697 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.714e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22558 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22558 +Total number of batches ... 360 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.53 (81.32%) +Average number of basis functions per batch ... 52.31 (87.18%) +Average number of large shells per batch ... 27.56 (84.73%) +Average number of large basis fcns per batch ... 45.74 (87.44%) +Maximum spatial batch extension ... 3.94, 3.66, 22.20 au +Average spatial batch extension ... 0.49, 0.48, 1.00 au + +Time for grid setup = 0.060 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------------- +COSX GRID GENERATION +-------------------- + +General Integration Accuracy IntAcc ... 3.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 9000 ( 0.0 sec) +# of grid points (after weights+screening) ... 8378 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 8378 +Total number of batches ... 140 +Average number of points per batch ... 59 +Average number of grid points per atom ... 419 +Average number of shells per batch ... 32.81 (82.01%) +Average number of basis functions per batch ... 52.25 (87.08%) +Average number of large shells per batch ... 28.17 (85.86%) +Average number of large basis fcns per batch ... 46.28 (88.57%) +Maximum spatial batch extension ... 3.40, 4.01, 25.07 au +Average spatial batch extension ... 0.54, 0.57, 1.76 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + + +General Integration Accuracy IntAcc ... 3.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 11420 ( 0.0 sec) +# of grid points (after weights+screening) ... 10594 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 10594 +Total number of batches ... 176 +Average number of points per batch ... 60 +Average number of grid points per atom ... 530 +Average number of shells per batch ... 32.67 (81.67%) +Average number of basis functions per batch ... 52.22 (87.04%) +Average number of large shells per batch ... 27.96 (85.58%) +Average number of large basis fcns per batch ... 45.96 (88.00%) +Maximum spatial batch extension ... 3.96, 3.51, 21.93 au +Average spatial batch extension ... 0.55, 0.53, 1.53 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + + +General Integration Accuracy IntAcc ... 4.010 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 21360 ( 0.0 sec) +# of grid points (after weights+screening) ... 19732 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 19732 +Total number of batches ... 320 +Average number of points per batch ... 61 +Average number of grid points per atom ... 987 +Average number of shells per batch ... 32.47 (81.17%) +Average number of basis functions per batch ... 52.22 (87.04%) +Average number of large shells per batch ... 27.60 (85.02%) +Average number of large basis fcns per batch ... 45.78 (87.66%) +Maximum spatial batch extension ... 3.81, 3.89, 22.44 au +Average spatial batch extension ... 0.50, 0.51, 1.20 au + +Overlap Fitting UseSFitting ... on +Constructing numerical overlap ... done ( 0.0 sec) +Inverting numerical overlap ... done ( 0.0 sec) +Obtaining analytic overlap ... done ( 0.0 sec) +Final contraction and storage ... done ( 0.0 sec) + +Time for X-Grid setup = 0.173 sec +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4812573310 0.000000000000 0.01523243 0.00122216 0.0785418 0.7000 + 1 -379.5039509824 -0.022693651398 0.01313066 0.00105623 0.0578329 0.7000 + ***Turning on DIIS*** + 2 -379.5208065621 -0.016855579706 0.03304423 0.00262693 0.0403370 0.0000 + 3 -379.5803843069 -0.059577744760 0.01999907 0.00076415 0.0085993 0.0000 + 4 -379.5786133608 0.001770946088 0.02090640 0.00064350 0.0062591 0.0000 + 5 -379.5860502737 -0.007436912843 0.03154822 0.00101351 0.0058677 0.0000 + 6 -379.5967538258 -0.010703552122 0.03320370 0.00107256 0.0051512 0.0000 + 7 -379.6087236418 -0.011969816053 0.03365216 0.00113582 0.0037219 0.0000 + 8 -379.6101248603 -0.001401218518 0.03469437 0.00109498 0.0026001 0.0000 + 9 -379.6121572493 -0.002032388981 0.03405943 0.00103663 0.0018110 0.0000 + 10 -379.6145157558 -0.002358506460 0.03110969 0.00094227 0.0011429 0.0000 + 11 -379.6028132462 0.011702509626 0.02344588 0.00068565 0.0007740 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 12 -379.5857563692 0.017056876959 0.00123429 0.00005197 0.0003202 0.0000 + 13 -379.5857507167 0.000005652527 0.00130317 0.00004448 0.0003320 0.0000 + 14 -379.5855330585 0.000217658214 0.00267912 0.00008713 0.0003064 0.0000 + 15 -379.5855077367 0.000025321733 0.00473038 0.00014696 0.0003134 0.0000 + 16 -379.5856632777 -0.000155540941 0.00300587 0.00009138 0.0003107 0.0000 + 17 -379.5857072930 -0.000044015286 0.00240762 0.00007510 0.0003173 0.0000 + 18 -379.5856972477 0.000010045251 0.00056089 0.00001760 0.0003180 0.0000 + 19 -379.5856740501 0.000023197646 0.00008298 0.00000254 0.0003164 0.0000 + 20 -379.5857085488 -0.000034498746 0.00283051 0.00008640 0.0003162 0.0000 + 21 -379.5856595744 0.000048974453 0.00137171 0.00004180 0.0003214 0.0000 + 22 -379.5855468396 0.000112734769 0.00450425 0.00013791 0.0003235 0.0000 + 23 -379.5857375636 -0.000190723970 0.00029686 0.00000907 0.0003194 0.0000 + 24 -379.5857453526 -0.000007789000 0.00076482 0.00002322 0.0003209 0.0000 + 25 -379.5857564473 -0.000011094749 0.00135138 0.00004107 0.0003227 0.0000 + 26 -379.5856649000 0.000091547293 0.00030842 0.00000943 0.0003257 0.0000 + 27 -379.5856155503 0.000049349708 0.00149546 0.00004558 0.0003260 0.0000 + 28 -379.5857860630 -0.000170512694 0.00115662 0.00003514 0.0003233 0.0000 + 29 -379.5857510725 0.000034990509 0.00103248 0.00003139 0.0003272 0.0000 + 30 -379.5856843624 0.000066710099 0.00003337 0.00000120 0.0003302 0.0000 + 31 -379.5857052665 -0.000020904117 0.00024260 0.00000738 0.0003305 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 32 -379.5858386038 -0.000133337317 0.00143776 0.00004371 0.0003313 0.0000 + 33 -379.5857995329 0.000039070918 0.00105401 0.00003205 0.0003358 0.0000 + 34 -379.5856871533 0.000112379654 0.00010301 0.00000313 0.0003389 0.0000 + 35 -379.5856707205 0.000016432719 0.00002823 0.00000086 0.0003391 0.0000 + 36 -379.5856739427 -0.000003222189 0.00000014 0.00000000 0.0003391 0.0000 + 37 -379.5858280887 -0.000154145959 0.00125833 0.00003827 0.0003391 0.0000 + 38 -379.5857265404 0.000101548320 0.00040685 0.00001237 0.0003428 0.0000 + 39 -379.5856886477 0.000037892635 0.00010051 0.00000306 0.0003439 0.0000 + 40 -379.5857284515 -0.000039803785 0.00041345 0.00001258 0.0003441 0.0000 + 41 -379.5857414414 -0.000012989883 0.00050888 0.00001548 0.0003452 0.0000 + 42 -379.5857860803 -0.000044638929 0.00084483 0.00002570 0.0003465 0.0000 + 43 -379.5856939813 0.000092099033 0.00011980 0.00000364 0.0003487 0.0000 + 44 -379.5857443191 -0.000050337777 0.00049963 0.00001520 0.0003490 0.0000 + 45 -379.5857492553 -0.000004936263 0.00052646 0.00001602 0.0003502 0.0000 + 46 -379.5857561655 -0.000006910192 0.00056676 0.00001725 0.0003515 0.0000 + 47 -379.5857552379 0.000000927596 0.00054675 0.00001664 0.0003529 0.0000 + 48 -379.5857259707 0.000029267193 0.00031825 0.00000968 0.0003542 0.0000 + 49 -379.5857683169 -0.000042346140 0.00062106 0.00001890 0.0003549 0.0000 + 50 -379.5857574374 0.000010879426 0.00052641 0.00001602 0.0003563 0.0000 + 51 -379.5857615992 -0.000004161776 0.00054349 0.00001654 0.0003575 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 52 -379.5859035756 -0.000141976330 0.00154510 0.00004704 0.0003586 0.0000 + 53 -379.5858744566 0.000029118987 0.00128213 0.00003904 0.0003618 0.0000 + 54 -379.5857665623 0.000107894251 0.00049256 0.00001500 0.0003643 0.0000 + 55 -379.5856946120 0.000071950331 0.00001325 0.00000041 0.0003651 0.0000 + 56 -379.5856963977 -0.000001785671 0.00000002 0.00000000 0.0003651 0.0000 + 57 -379.5858748548 -0.000178457194 0.00122425 0.00003730 0.0003651 0.0000 + 58 -379.5858282359 0.000046618935 0.00086301 0.00002629 0.0003674 0.0000 + 59 -379.5857467166 0.000081519357 0.00028765 0.00000876 0.0003688 0.0000 + 60 -379.5857644539 -0.000017737314 0.00040023 0.00001219 0.0003692 0.0000 + 61 -379.5857961320 -0.000031678082 0.00060175 0.00001834 0.0003698 0.0000 + 62 -379.5858481570 -0.000052025084 0.00092859 0.00002831 0.0003707 0.0000 + 63 -379.5858076944 0.000040462596 0.00063125 0.00001924 0.0003721 0.0000 + 64 -379.5857890600 0.000018634428 0.00049070 0.00001496 0.0003730 0.0000 + 65 -379.5858126365 -0.000023576482 0.00063023 0.00001922 0.0003736 0.0000 + 66 -379.5858327680 -0.000020131515 0.00074120 0.00002261 0.0003744 0.0000 + 67 -379.5858436046 -0.000010836563 0.00078685 0.00002400 0.0003753 0.0000 + 68 -379.5858306286 0.000012975980 0.00067849 0.00002070 0.0003762 0.0000 + 69 -379.5858337102 -0.000003081635 0.00067672 0.00002065 0.0003769 0.0000 + 70 -379.5858497865 -0.000016076254 0.00075651 0.00002309 0.0003775 0.0000 + 71 -379.5858624180 -0.000012631559 0.00081067 0.00002475 0.0003782 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 72 -379.5859967226 -0.000134304560 0.00162025 0.00004948 0.0003789 0.0000 + 73 -379.5859929391 0.000003783497 0.00153083 0.00004677 0.0003801 0.0000 + 74 -379.5859574820 0.000035457143 0.00125440 0.00003834 0.0003808 0.0000 + 75 -379.5859040838 0.000053398127 0.00088766 0.00002713 0.0003812 0.0000 + 76 -379.5858563373 0.000047746561 0.00057410 0.00001755 0.0003813 0.0000 + 77 -379.5859594901 -0.000103152860 0.00116267 0.00003557 0.0003813 0.0000 + 78 -379.5860112363 -0.000051746172 0.00142162 0.00004350 0.0003816 0.0000 + 79 -379.5860585118 -0.000047275524 0.00163855 0.00005017 0.0003814 0.0000 + 80 -379.5861438698 -0.000085358002 0.00205758 0.00006304 0.0003809 0.0000 + 81 -379.5863434043 -0.000199534423 0.00308249 0.00009455 0.0003799 0.0000 + 82 -379.5869734212 -0.000630016985 0.00634420 0.00019505 0.0003778 0.0000 + 83 -379.5904905625 -0.003517141214 0.02358463 0.00073209 0.0003717 0.0000 + 84 -379.5908669238 -0.000376361323 0.01991793 0.00062652 0.0003524 0.0000 + 85 -379.5868658712 0.004001052553 0.00366604 0.00011417 0.0001707 0.0000 + 86 -379.5906134391 -0.003747567835 0.01435899 0.00046465 0.0001248 0.0000 + 87 -379.5842701537 0.006343285350 0.00772731 0.00025269 0.0002232 0.0000 + 88 -379.5867129929 -0.002442839214 0.00135936 0.00004394 0.0000451 0.0000 + 89 -379.5862822321 0.000430760780 0.00031543 0.00001004 0.0000133 0.0000 + 90 -379.5863196928 -0.000037460619 0.00015059 0.00000506 0.0000061 0.0000 + 91 -379.5863372483 -0.000017555544 0.00009290 0.00000323 0.0000035 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 92 -379.5863795973 -0.000042349001 0.00000855 0.00000032 0.0000020 0.0000 + 93 -379.5863733372 0.000006260139 0.00001271 0.00000047 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 94 CYCLES * + ***************************************************** + +Old exchange energy = -55.082284958 Eh +New exchange energy = -55.082155501 Eh +Exchange energy change after final integration = 0.000129456 Eh +Total energy after final integration = -379.586238330 Eh +Final COS-X integration done in = 0.626 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.58623833 Eh -10329.06666 eV + +Components: +Nuclear Repulsion : 450.00613607 Eh 12245.28950 eV +Electronic Energy : -829.59237440 Eh -22574.35617 eV +One Electron Energy: -1393.56496583 Eh -37920.83058 eV +Two Electron Energy: 563.97259143 Eh 15346.47441 eV + +Virial components: +Potential Energy : -755.36004508 Eh -20554.39179 eV +Kinetic Energy : 375.77380675 Eh 10225.32513 eV +Virial Ratio : 2.01014555 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5504e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 0.0000e+00 Tolerance : 1.0000e-07 + Last RMS-Density change ... 0.0000e+00 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9457e-07 Tolerance : 5.0000e-07 + + **** THE GBW FILE WAS UPDATED (dvb_rocis.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_rocis.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_rocis.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 1.356983 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.606983 + + **** THE GBW FILE WAS UPDATED (dvb_rocis.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_rocis.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -11.310719 -307.7803 + 1 1.0000 -11.310639 -307.7781 + 2 1.0000 -11.291069 -307.2456 + 3 1.0000 -11.290992 -307.2435 + 4 1.0000 -11.243760 -305.9583 + 5 1.0000 -11.243687 -305.9563 + 6 1.0000 -11.218141 -305.2611 + 7 1.0000 -11.218141 -305.2611 + 8 1.0000 -11.213788 -305.1427 + 9 1.0000 -11.213788 -305.1427 + 10 1.0000 -1.343567 -36.5603 + 11 1.0000 -1.245946 -33.9039 + 12 1.0000 -1.176444 -32.0127 + 13 1.0000 -1.172382 -31.9021 + 14 1.0000 -1.136031 -30.9130 + 15 1.0000 -1.012747 -27.5583 + 16 1.0000 -0.985994 -26.8303 + 17 1.0000 -0.908504 -24.7217 + 18 1.0000 -0.905748 -24.6467 + 19 1.0000 -0.826496 -22.4901 + 20 1.0000 -0.811779 -22.0896 + 21 1.0000 -0.787585 -21.4313 + 22 1.0000 -0.764043 -20.7907 + 23 1.0000 -0.736240 -20.0341 + 24 1.0000 -0.735078 -20.0025 + 25 1.0000 -0.711980 -19.3740 + 26 1.0000 -0.702360 -19.1122 + 27 1.0000 -0.682211 -18.5639 + 28 1.0000 -0.645254 -17.5583 + 29 1.0000 -0.629806 -17.1379 + 30 1.0000 -0.610141 -16.6028 + 31 1.0000 -0.603438 -16.4204 + 32 1.0000 -0.533891 -14.5279 + 33 1.0000 -0.512573 -13.9478 + 34 1.0000 -0.476269 -12.9599 + 35 0.0000 -0.044312 -1.2058 + 36 0.0000 0.066926 1.8211 + 37 0.0000 0.141358 3.8465 + 38 0.0000 0.207988 5.6596 + 39 0.0000 0.301606 8.2071 + 40 0.0000 0.353067 9.6074 + 41 0.0000 0.369609 10.0576 + 42 0.0000 0.399998 10.8845 + 43 0.0000 0.422427 11.4948 + 44 0.0000 0.456880 12.4323 + 45 0.0000 0.467615 12.7245 + 46 0.0000 0.493019 13.4157 + 47 0.0000 0.494534 13.4570 + 48 0.0000 0.531828 14.4718 + 49 0.0000 0.559466 15.2238 + 50 0.0000 0.587979 15.9997 + 51 0.0000 0.633401 17.2357 + 52 0.0000 0.655197 17.8288 + 53 0.0000 0.683303 18.5936 + 54 0.0000 0.725336 19.7374 + 55 0.0000 0.751396 20.4465 + 56 0.0000 0.794394 21.6166 + 57 0.0000 0.853267 23.2186 + 58 0.0000 0.906239 24.6600 + 59 0.0000 0.912114 24.8199 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -11.299215 -307.4673 + 1 1.0000 -11.299163 -307.4659 + 2 1.0000 -11.284825 -307.0757 + 3 1.0000 -11.284770 -307.0742 + 4 1.0000 -11.251418 -306.1666 + 5 1.0000 -11.251349 -306.1648 + 6 1.0000 -11.233822 -305.6878 + 7 1.0000 -11.233822 -305.6878 + 8 1.0000 -11.195501 -304.6451 + 9 1.0000 -11.195501 -304.6451 + 10 1.0000 -1.321867 -35.9698 + 11 1.0000 -1.224335 -33.3159 + 12 1.0000 -1.179042 -32.0834 + 13 1.0000 -1.167729 -31.7755 + 14 1.0000 -1.098315 -29.8867 + 15 1.0000 -0.997565 -27.1451 + 16 1.0000 -0.971041 -26.4234 + 17 1.0000 -0.908179 -24.7128 + 18 1.0000 -0.897089 -24.4110 + 19 1.0000 -0.826585 -22.4925 + 20 1.0000 -0.806260 -21.9394 + 21 1.0000 -0.778544 -21.1853 + 22 1.0000 -0.759718 -20.6730 + 23 1.0000 -0.735480 -20.0134 + 24 1.0000 -0.733074 -19.9480 + 25 1.0000 -0.698468 -19.0063 + 26 1.0000 -0.678628 -18.4664 + 27 1.0000 -0.652943 -17.7675 + 28 1.0000 -0.641196 -17.4478 + 29 1.0000 -0.624384 -16.9904 + 30 1.0000 -0.608952 -16.5704 + 31 1.0000 -0.565282 -15.3821 + 32 1.0000 -0.507540 -13.8109 + 33 1.0000 -0.497234 -13.5304 + 34 0.0000 -0.155743 -4.2380 + 35 0.0000 0.070927 1.9300 + 36 0.0000 0.096012 2.6126 + 37 0.0000 0.177787 4.8378 + 38 0.0000 0.235261 6.4018 + 39 0.0000 0.336045 9.1443 + 40 0.0000 0.349598 9.5130 + 41 0.0000 0.370416 10.0795 + 42 0.0000 0.395713 10.7679 + 43 0.0000 0.430108 11.7038 + 44 0.0000 0.467952 12.7336 + 45 0.0000 0.476179 12.9575 + 46 0.0000 0.488246 13.2859 + 47 0.0000 0.499932 13.6038 + 48 0.0000 0.552927 15.0459 + 49 0.0000 0.574461 15.6319 + 50 0.0000 0.596872 16.2417 + 51 0.0000 0.638904 17.3855 + 52 0.0000 0.655342 17.8328 + 53 0.0000 0.688568 18.7369 + 54 0.0000 0.731702 19.9106 + 55 0.0000 0.753957 20.5162 + 56 0.0000 0.797249 21.6942 + 57 0.0000 0.856207 23.2986 + 58 0.0000 0.912726 24.8365 + 59 0.0000 0.916973 24.9521 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : 0.093098 0.480136 + 1 C : -0.048415 -0.311194 + 2 C : 0.015786 0.270880 + 3 C : 0.093098 0.480135 + 4 C : -0.048415 -0.311193 + 5 C : 0.015786 0.270879 + 6 H : 0.117013 0.021770 + 7 H : 0.128479 -0.019922 + 8 H : 0.117013 0.021770 + 9 H : 0.128479 -0.019922 + 10 C : -0.032798 -0.639404 + 11 C : -0.079492 0.766462 + 12 H : 0.104702 0.045752 + 13 H : 0.114129 -0.058127 + 14 H : 0.087497 -0.056352 + 15 C : -0.032798 -0.639404 + 16 C : -0.079492 0.766462 + 17 H : 0.104702 0.045752 + 18 H : 0.114129 -0.058127 + 19 H : 0.087497 -0.056352 +Sum of atomic charges : 1.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.156376 s : 3.156376 + pz : 0.784514 p : 2.750526 + px : 0.965562 + py : 1.000450 + 1 C s : 3.127837 s : 3.127837 + pz : 0.997606 p : 2.920577 + px : 0.996899 + py : 0.926072 + 2 C s : 3.156224 s : 3.156224 + pz : 0.831495 p : 2.827990 + px : 0.987894 + py : 1.008600 + 3 C s : 3.156375 s : 3.156375 + pz : 0.784514 p : 2.750526 + px : 0.965563 + py : 1.000450 + 4 C s : 3.127837 s : 3.127837 + pz : 0.997606 p : 2.920577 + px : 0.996899 + py : 0.926072 + 5 C s : 3.156224 s : 3.156224 + pz : 0.831495 p : 2.827990 + px : 0.987894 + py : 1.008600 + 6 H s : 0.882987 s : 0.882987 + 7 H s : 0.871521 s : 0.871521 + 8 H s : 0.882987 s : 0.882987 + 9 H s : 0.871521 s : 0.871521 + 10 C s : 3.144296 s : 3.144296 + pz : 0.988398 p : 2.888502 + px : 1.013356 + py : 0.886747 + 11 C s : 3.165509 s : 3.165509 + pz : 0.897986 p : 2.913983 + px : 0.996429 + py : 1.019568 + 12 H s : 0.895298 s : 0.895298 + 13 H s : 0.885871 s : 0.885871 + 14 H s : 0.912503 s : 0.912503 + 15 C s : 3.144296 s : 3.144296 + pz : 0.988398 p : 2.888502 + px : 1.013356 + py : 0.886747 + 16 C s : 3.165509 s : 3.165509 + pz : 0.897986 p : 2.913983 + px : 0.996429 + py : 1.019568 + 17 H s : 0.895298 s : 0.895298 + 18 H s : 0.885871 s : 0.885871 + 19 H s : 0.912503 s : 0.912503 + +SPIN + 0 C s : 0.056042 s : 0.056042 + pz : 0.356165 p : 0.424094 + px : 0.015435 + py : 0.052494 + 1 C s : -0.041672 s : -0.041672 + pz : -0.214914 p : -0.269522 + px : -0.024912 + py : -0.029696 + 2 C s : 0.025213 s : 0.025213 + pz : 0.228638 p : 0.245667 + px : -0.003179 + py : 0.020208 + 3 C s : 0.056042 s : 0.056042 + pz : 0.356165 p : 0.424093 + px : 0.015435 + py : 0.052494 + 4 C s : -0.041672 s : -0.041672 + pz : -0.214913 p : -0.269521 + px : -0.024912 + py : -0.029696 + 5 C s : 0.025213 s : 0.025213 + pz : 0.228637 p : 0.245666 + px : -0.003179 + py : 0.020208 + 6 H s : 0.021770 s : 0.021770 + 7 H s : -0.019922 s : -0.019922 + 8 H s : 0.021770 s : 0.021770 + 9 H s : -0.019922 s : -0.019922 + 10 C s : -0.083771 s : -0.083771 + pz : -0.448274 p : -0.555633 + px : -0.046103 + py : -0.061257 + 11 C s : 0.090262 s : 0.090262 + pz : 0.578386 p : 0.676200 + px : 0.048474 + py : 0.049340 + 12 H s : 0.045752 s : 0.045752 + 13 H s : -0.058127 s : -0.058127 + 14 H s : -0.056352 s : -0.056352 + 15 C s : -0.083771 s : -0.083771 + pz : -0.448274 p : -0.555633 + px : -0.046103 + py : -0.061257 + 16 C s : 0.090262 s : 0.090262 + pz : 0.578386 p : 0.676200 + px : 0.048474 + py : 0.049340 + 17 H s : 0.045752 s : 0.045752 + 18 H s : -0.058127 s : -0.058127 + 19 H s : -0.056352 s : -0.056352 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.125512 0.434218 + 1 C : -0.025696 -0.268926 + 2 C : 0.065780 0.253665 + 3 C : 0.125512 0.434218 + 4 C : -0.025696 -0.268925 + 5 C : 0.065780 0.253664 + 6 H : 0.073298 0.015957 + 7 H : 0.082759 -0.014403 + 8 H : 0.073298 0.015957 + 9 H : 0.082759 -0.014403 + 10 C : 0.000115 -0.562144 + 11 C : -0.011196 0.691963 + 12 H : 0.063232 0.033595 + 13 H : 0.072925 -0.042721 + 14 H : 0.053271 -0.041205 + 15 C : 0.000116 -0.562144 + 16 C : -0.011196 0.691963 + 17 H : 0.063232 0.033595 + 18 H : 0.072925 -0.042721 + 19 H : 0.053271 -0.041205 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 3.043980 s : 3.043980 + pz : 0.784191 p : 2.830508 + px : 1.014943 + py : 1.031375 + 1 C s : 3.012919 s : 3.012919 + pz : 0.997696 p : 3.012777 + px : 1.028045 + py : 0.987036 + 2 C s : 3.031078 s : 3.031078 + pz : 0.832430 p : 2.903142 + px : 1.027280 + py : 1.043433 + 3 C s : 3.043979 s : 3.043979 + pz : 0.784191 p : 2.830508 + px : 1.014943 + py : 1.031375 + 4 C s : 3.012919 s : 3.012919 + pz : 0.997696 p : 3.012777 + px : 1.028045 + py : 0.987036 + 5 C s : 3.031078 s : 3.031078 + pz : 0.832429 p : 2.903142 + px : 1.027280 + py : 1.043433 + 6 H s : 0.926702 s : 0.926702 + 7 H s : 0.917241 s : 0.917241 + 8 H s : 0.926702 s : 0.926702 + 9 H s : 0.917241 s : 0.917241 + 10 C s : 3.028044 s : 3.028044 + pz : 0.986798 p : 2.971841 + px : 1.041900 + py : 0.943143 + 11 C s : 3.029441 s : 3.029441 + pz : 0.898886 p : 2.981755 + px : 1.032813 + py : 1.050056 + 12 H s : 0.936768 s : 0.936768 + 13 H s : 0.927075 s : 0.927075 + 14 H s : 0.946729 s : 0.946729 + 15 C s : 3.028044 s : 3.028044 + pz : 0.986798 p : 2.971841 + px : 1.041900 + py : 0.943143 + 16 C s : 3.029442 s : 3.029442 + pz : 0.898886 p : 2.981755 + px : 1.032813 + py : 1.050056 + 17 H s : 0.936768 s : 0.936768 + 18 H s : 0.927075 s : 0.927075 + 19 H s : 0.946729 s : 0.946729 + +SPIN + 0 C s : 0.035943 s : 0.035943 + pz : 0.345331 p : 0.398275 + px : 0.011572 + py : 0.041372 + 1 C s : -0.024969 s : -0.024969 + pz : -0.204131 p : -0.243956 + px : -0.018351 + py : -0.021475 + 2 C s : 0.015852 s : 0.015852 + pz : 0.224611 p : 0.237813 + px : -0.001716 + py : 0.014918 + 3 C s : 0.035943 s : 0.035943 + pz : 0.345331 p : 0.398275 + px : 0.011572 + py : 0.041372 + 4 C s : -0.024969 s : -0.024969 + pz : -0.204130 p : -0.243955 + px : -0.018351 + py : -0.021475 + 5 C s : 0.015852 s : 0.015852 + pz : 0.224611 p : 0.237812 + px : -0.001716 + py : 0.014918 + 6 H s : 0.015957 s : 0.015957 + 7 H s : -0.014403 s : -0.014403 + 8 H s : 0.015957 s : 0.015957 + 9 H s : -0.014403 s : -0.014403 + 10 C s : -0.051692 s : -0.051692 + pz : -0.430008 p : -0.510452 + px : -0.033614 + py : -0.046830 + 11 C s : 0.055095 s : 0.055095 + pz : 0.564196 p : 0.636867 + px : 0.035956 + py : 0.036716 + 12 H s : 0.033595 s : 0.033595 + 13 H s : -0.042721 s : -0.042721 + 14 H s : -0.041205 s : -0.041205 + 15 C s : -0.051692 s : -0.051692 + pz : -0.430008 p : -0.510452 + px : -0.033614 + py : -0.046830 + 16 C s : 0.055095 s : 0.055095 + pz : 0.564196 p : 0.636867 + px : 0.035956 + py : 0.036715 + 17 H s : 0.033595 s : 0.033595 + 18 H s : -0.042721 s : -0.042721 + 19 H s : -0.041205 s : -0.041205 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9069 6.0000 0.0931 3.9263 3.7921 0.1341 + 1 C 6.0484 6.0000 -0.0484 3.9661 3.9164 0.0496 + 2 C 5.9842 6.0000 0.0158 3.9372 3.8832 0.0540 + 3 C 5.9069 6.0000 0.0931 3.9263 3.7921 0.1341 + 4 C 6.0484 6.0000 -0.0484 3.9661 3.9164 0.0496 + 5 C 5.9842 6.0000 0.0158 3.9372 3.8832 0.0540 + 6 H 0.8830 1.0000 0.1170 0.9863 0.9858 0.0005 + 7 H 0.8715 1.0000 0.1285 0.9835 0.9831 0.0004 + 8 H 0.8830 1.0000 0.1170 0.9863 0.9858 0.0005 + 9 H 0.8715 1.0000 0.1285 0.9835 0.9831 0.0004 + 10 C 6.0328 6.0000 -0.0328 3.9578 3.7436 0.2142 + 11 C 6.0795 6.0000 -0.0795 3.9519 3.6043 0.3476 + 12 H 0.8953 1.0000 0.1047 0.9890 0.9869 0.0021 + 13 H 0.8859 1.0000 0.1141 0.9870 0.9836 0.0034 + 14 H 0.9125 1.0000 0.0875 0.9923 0.9892 0.0032 + 15 C 6.0328 6.0000 -0.0328 3.9578 3.7436 0.2142 + 16 C 6.0795 6.0000 -0.0795 3.9519 3.6043 0.3476 + 17 H 0.8953 1.0000 0.1047 0.9890 0.9869 0.0021 + 18 H 0.8859 1.0000 0.1141 0.9870 0.9836 0.0034 + 19 H 0.9125 1.0000 0.0875 0.9923 0.9892 0.0032 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.2869 B( 0-C , 5-C ) : 1.2158 B( 0-C , 15-C ) : 1.1033 +B( 1-C , 2-C ) : 1.5365 B( 1-C , 6-H ) : 0.9604 B( 2-C , 3-C ) : 1.2158 +B( 2-C , 7-H ) : 0.9540 B( 3-C , 4-C ) : 1.2869 B( 3-C , 10-C ) : 1.1033 +B( 4-C , 5-C ) : 1.5365 B( 4-C , 8-H ) : 0.9604 B( 5-C , 9-H ) : 0.9540 +B( 10-C , 11-C ) : 1.6028 B( 10-C , 12-H ) : 0.9589 B( 11-C , 13-H ) : 0.9632 +B( 11-C , 14-H ) : 0.9643 B( 15-C , 16-C ) : 1.6028 B( 15-C , 17-H ) : 0.9589 +B( 16-C , 18-H ) : 0.9632 B( 16-C , 19-H ) : 0.9643 + + + ***UHF Natural Orbitals were saved in dvb_rocis.unso*** + + + ***UHF Natural Orbitals were saved in dvb_rocis.uno*** + +QR-MO GENERATION + Dim = 60 + Mult = 2 + NEl = 69 + N(DOMO) = 34 + N(SOMO) = 1 + N(VMO) = 25 + + + ***Quasi-Restricted Orbitals were saved in dvb_rocis.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -11.299214 a.u. -307.467 eV + 1( 2) : -11.299162 a.u. -307.466 eV + 2( 2) : -11.284825 a.u. -307.076 eV + 3( 2) : -11.284770 a.u. -307.074 eV + 4( 2) : -11.251418 a.u. -306.167 eV + 5( 2) : -11.251349 a.u. -306.165 eV + 6( 2) : -11.233819 a.u. -305.688 eV + 7( 2) : -11.233819 a.u. -305.688 eV + 8( 2) : -11.195495 a.u. -304.645 eV + 9( 2) : -11.195495 a.u. -304.645 eV + 10( 2) : -1.321442 a.u. -35.958 eV + 11( 2) : -1.223364 a.u. -33.289 eV + 12( 2) : -1.178787 a.u. -32.076 eV + 13( 2) : -1.166503 a.u. -31.742 eV + 14( 2) : -1.097529 a.u. -29.865 eV + 15( 2) : -0.997301 a.u. -27.138 eV + 16( 2) : -0.970508 a.u. -26.409 eV + 17( 2) : -0.907466 a.u. -24.693 eV + 18( 2) : -0.896671 a.u. -24.400 eV + 19( 2) : -0.826269 a.u. -22.484 eV + 20( 2) : -0.806015 a.u. -21.933 eV + 21( 2) : -0.778400 a.u. -21.181 eV + 22( 2) : -0.759476 a.u. -20.666 eV + 23( 2) : -0.735289 a.u. -20.008 eV + 24( 2) : -0.732733 a.u. -19.939 eV + 25( 2) : -0.698067 a.u. -18.995 eV + 26( 2) : -0.678352 a.u. -18.459 eV + 27( 2) : -0.640999 a.u. -17.442 eV + 28( 2) : -0.639741 a.u. -17.408 eV + 29( 2) : -0.623883 a.u. -16.977 eV + 30( 2) : -0.608479 a.u. -16.558 eV + 31( 2) : -0.540200 a.u. -14.700 eV + 32( 2) : -0.489897 a.u. -13.331 eV + 33( 2) : -0.445814 a.u. -12.131 eV + 34( 1) : -0.321654 a.u. -8.753 eV alpha= -14.030 beta= -3.475 + 35( 0) : -0.063731 a.u. -1.734 eV + 36( 0) : 0.052870 a.u. 1.439 eV + 37( 0) : 0.106639 a.u. 2.902 eV + 38( 0) : 0.178639 a.u. 4.861 eV + 39( 0) : 0.292487 a.u. 7.959 eV + 40( 0) : 0.352411 a.u. 9.590 eV + 41( 0) : 0.369089 a.u. 10.043 eV + 42( 0) : 0.399407 a.u. 10.868 eV + 43( 0) : 0.421958 a.u. 11.482 eV + 44( 0) : 0.456537 a.u. 12.423 eV + 45( 0) : 0.467126 a.u. 12.711 eV + 46( 0) : 0.492551 a.u. 13.403 eV + 47( 0) : 0.493906 a.u. 13.440 eV + 48( 0) : 0.530932 a.u. 14.447 eV + 49( 0) : 0.558910 a.u. 15.209 eV + 50( 0) : 0.587540 a.u. 15.988 eV + 51( 0) : 0.633213 a.u. 17.231 eV + 52( 0) : 0.655031 a.u. 17.824 eV + 53( 0) : 0.682976 a.u. 18.585 eV + 54( 0) : 0.724965 a.u. 19.727 eV + 55( 0) : 0.751065 a.u. 20.438 eV + 56( 0) : 0.793917 a.u. 21.604 eV + 57( 0) : 0.852670 a.u. 23.202 eV + 58( 0) : 0.906061 a.u. 24.655 eV + 59( 0) : 0.911830 a.u. 24.812 eV +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 35 sec + +Total time .... 35.025 sec +Sum of individual times .... 34.904 sec ( 99.7%) + +Fock matrix formation .... 34.454 sec ( 98.4%) + Split-RI-J .... 8.420 sec ( 24.4% of F) + Chain of spheres X .... 25.971 sec ( 75.4% of F) + COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) +Diagonalization .... 0.075 sec ( 0.2%) +Density matrix formation .... 0.006 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.0%) +Initial guess .... 0.100 sec ( 0.3%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.029 sec ( 0.1%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +-------------------------------------------------------------------------------- + ORCA ROCIS CALCULATION +-------------------------------------------------------------------------------- + + +Making the Fock densities.....Done! + +Entering the Fock Matrix building section.... +--------------------------------------------- +OPEN-SHELL RESTRICTED HIGH-SPIN FOCK OPERATOR +--------------------------------------------- + +Warning (ORCA_ROCIS): The one-electron matrix doesn't exist - is recalculated +Entering RIJCOSX section for the Fock matrix +Trying to retrieve the full J-matrix ... done +Updating the Fock matrix ... done +Making the frozen core Coulomb matrix ... done +Retrieving the full K-matrix ... done +Calculating the frozen core K-matrix ... done +Updating the Fock matrix ... done + +----------------- +RI-TRANSFORMATION (AUX index driven) +----------------- + +Dimension of the orbital-basis ... 60 +Dimension of the aux-basis ... 790 +Transformation of internal MOs ... 33- 34 +Transformation of internal/external MOs... 33- 34 to 35- 59 +Number Format for Storage ... Double (8 Byte) +Integral mode ... Direct + +First Phase: integral generation and transformation of MO indices + Aux angular momentum 0 ... done ( 0.015 sec) + Aux angular momentum 1 ... done ( 0.014 sec) + Aux angular momentum 2 ... done ( 0.008 sec) +Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.67) +Closing buffer VIA ( 0.00 GB; CompressionRatio= 0.97) + Phase 1 completed in 0.092 sec +Second Phase: sorting and transformation of aux index + +IJ-Transformation +Memory available ... 2500 MB +Max. # MO pairs treated in a batch ... 1 +# of internal orbitals ... 2 +# batches for internal orbitals ... 1 +Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00) +(ij|v) transformation done in 0.001 sec + +IA-Transformation +Memory available ... 2500 MB +Max. # MO pairs treated in a batch ... 1 +# of internal orbitals ... 2 +# batches for internal orbitals ... 1 +Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00) +(ia|v) transformation done in 0.002 sec + + Phase 2 completed in 0.004 sec +RI-Integral transformation completed in 0.097 sec + +----------------------- +RI-FORMATION OF (ia|jb) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.2 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 1.00) +(ia|jb) transformation completed in 0.001 sec + +----------------------- +RI-FORMATION OF (ik|ja) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.0 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.97) +(ik|ja) transformation completed in 0.000 sec + +----------------------- +RI-FORMATION OF (ij|ka) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO pair ... 0.0 MB +# of MO pairs included in trafo ... 3 +# of MO pairs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.97) +(ij|ka) transformation completed in 0.000 sec + +------------------------------ +INTEGRAL RI-(ij|ab) +------------------------------ + +Orbital Window ... 33.. 34 - 35.. 59 +Memory available ... 2500 MB + +Reading internal integrals ... done ( 0.000 sec) +Generating and transforming integrals ... + Aux angular momentum 0 ... done ( 0.015 sec) + Aux angular momentum 1 ... done ( 0.014 sec) + Aux angular momentum 2 ... done ( 0.008 sec) + (v|ab) ... done ( 0.038 sec) +Orthogonalizing and resorting integrals... + (a|vb) ... done ( 0.012 sec) +Generating ij|ab ... + (ij|ab) ... done ( 0.001 sec) + +(ij|ab) transformation completed in 0.106 sec +Closing buffer IJAB[0] ( 0.00 GB; CompressionRatio= 1.00) + +----------------------- +RI-FORMATION OF (ik|jl) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO ... 0.0 MB +# of MOs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.73) +(ik|jl) transformation completed in 0.001 sec + +----------------------- +RI-FORMATION OF (ij|kl) +----------------------- + +Max core memory to be used ... 2500 MB +Memory needed per MO pair ... 0.0 MB +# of MO pairs included in trafo ... 3 +# of MO pairs treated in a batch ... 1 +# of batches needed ... 1 +Data format used ... DOUBLE + done ( 0.000 sec) +Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.67) +(ij|kl) transformation completed in 0.000 sec + +Integral Transformation Done! +Done! +The corrected E0: -379.73233322 + +....Fock Matrices have successfully been built! + + +----------------------- +CALCULATION PREPARATION +----------------------- + +Setting data ...Done! +Reading Input file ...Done! +Passing the integral buffers ...Done! +Passing the Fock matrices ...Done! + +NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 52 + + +Entering Solve() + ... Initialized Buffers +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 52 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 52 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Calculating Preconditioner ... o.k. +Evaluating a part of the CI matrix ... o.k. +Diagonalizing the Guess matrix ... o.k. +Number of trial vectors determined ... 52 + + + ****Iteration 0**** + +Building the sigma vectors ... o.k. +Building the Hamiltonian ... o.k. +Diagonalizing the Hamiltonian ... o.k. + Size of expansion space: 15 + lowest eigenvalues of A: + E[ 0] = -379.7323394487 (change= -379.7323394487) + E[ 1] = -369.1754438948 (change= -369.1754438948) 287.261 eV + E[ 2] = -368.9084415899 (change= -368.9084415899) 294.526 eV + E[ 3] = -368.7704647825 (change= -368.7704647825) 298.280 eV + E[ 4] = -368.6696849300 (change= -368.6696849300) 301.023 eV + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_rocis.Davidson.ci.tmp + + *** DAVIDSON DONE *** + + + +Eigenvectors of ROCIS calculation: +the threshold for printing is: 1e-02 + + i->a single excitation from orbital i to a + i->t->a single excitation from orbital i to a with a spin flip in orbital t + i->t ; w->a double excitation from orbital i to t and orbital w to a + +STATE 0 Exc. Energy: 0.000mEh 0.000eV 0.0cm**-1 + 0 : 1.0000 (-1.000000) + +STATE 1 Exc. Energy: 10556.896mEh 287.268eV 2316970.8cm**-1 + 0->34 : 0.9622 (-0.980941) + 0->34 ->39 : 0.0257 (-0.160325) + +STATE 2 Exc. Energy: 10823.898mEh 294.533eV 2375571.0cm**-1 + 0->35 : 0.6464 (0.803990) + 0->38 : 0.0811 (-0.284773) + 0->34 ->35 : 0.2377 (0.487582) + 0->34 ->38 : 0.0322 (-0.179342) + +STATE 3 Exc. Energy: 10961.875mEh 298.288eV 2405853.4cm**-1 + 0->35 : 0.2430 (-0.492980) + 0->38 : 0.0273 (0.165271) + 0->34 ->35 : 0.6435 (0.802206) + 0->34 ->38 : 0.0835 (-0.288952) + +STATE 4 Exc. Energy: 11062.655mEh 301.030eV 2427972.0cm**-1 + 0->36 : 0.7760 (-0.880933) + 0->34 ->36 : 0.2032 (-0.450767) + + +--------------------- +HIGHER MULTIPLICITY CI +--------------------- + +Setting data ...Done! +Reading Input file ...Done! +Passing the integral buffers ...Done! +Passing the Fock matrices ...Done! + +NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 25 +Entering Solve() + ... Initialized Buffers +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 25 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 25 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Calculating Preconditioner ... o.k. +Evaluating a part of the CI matrix ... o.k. +Diagonalizing the Guess matrix ... o.k. +Number of trial vectors determined ... 10 + + + ****Iteration 0**** + +Building the sigma vectors ... o.k. +Building the Hamiltonian ... o.k. +Diagonalizing the Hamiltonian ... o.k. + Size of expansion space: 10 + lowest eigenvalues of A: + E[ 0] = -368.9273119715 (change= -368.9273119715) + E[ 1] = -368.6763013023 (change= -368.6763013023) 6.830 eV + E[ 2] = -368.5611195635 (change= -368.5611195635) 9.964 eV + E[ 3] = -368.5052870101 (change= -368.5052870101) 11.484 eV + E[ 4] = -368.5035919330 (change= -368.5035919330) 11.530 eV + Maximum residual norm : 0.000000000000 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_rocis.Davidson.hm.ci.tmp + + *** DAVIDSON DONE *** + + + +Eigenvectors of ROCIS calculation with S'=S+1: +the threshold for printing is: 1e-02 + + i->a single excitation from orbital i to a + +STATE 0 Exc. Energy: 10805.027mEh 294.020eV 2371429.4cm**-1 + 0->35 : 0.8771 (0.936510) + 0->38 : 0.1199 (-0.346266) + +STATE 1 Exc. Energy: 11056.038mEh 300.850eV 2426519.9cm**-1 + 0->36 : 0.9778 (0.988856) + 0->38 : 0.0123 (-0.110936) + +STATE 2 Exc. Energy: 11171.220mEh 303.984eV 2451799.4cm**-1 + 0->37 : 0.7260 (0.852060) + 0->39 : 0.2740 (-0.523443) + +STATE 3 Exc. Energy: 11227.052mEh 305.504eV 2464053.2cm**-1 + 0->37 : 0.2602 (0.510131) + 0->38 : 0.0429 (0.207165) + 0->39 : 0.6901 (0.830717) + +STATE 4 Exc. Energy: 11228.748mEh 305.550eV 2464425.2cm**-1 + 0->35 : 0.1073 (-0.327578) + 0->36 : 0.0181 (-0.134700) + 0->37 : 0.0138 (0.117304) + 0->38 : 0.8249 (-0.908226) + 0->39 : 0.0359 (0.189511) + +Calculating transition densities ...Done + +------------------- +Excitation energies +------------------- + + +-------------------------------------------------------------------------------- + ROOT Mult Excitation energy[Eh] [cm-1] [eV] +-------------------------------------------------------------------------------- + 0 2 0.00000000 0.00 0.000 + 1 2 10.55689555 2316970.76 287.268 + 2 4 10.80502748 2371429.42 294.020 + 3 2 10.82389786 2375570.99 294.533 + 4 2 10.96187467 2405853.40 298.288 + 5 4 11.05603815 2426519.89 300.850 + 6 2 11.06265452 2427972.02 301.030 + 7 4 11.17121989 2451799.36 303.984 + 8 4 11.22705244 2464053.19 305.504 + 9 4 11.22874752 2464425.22 305.550 + +------------------------ +ROCIS-EXCITATION SPECTRA +------------------------ + +NOTE: At this point no SOC is included!!! +Hence only transitions to states with the same spin multiplicity +as the ground state are observed!!! + +Center of mass = ( -0.0000, 0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Quadrupole integrals ... done +Transforming integrals ... done +Calculating the Angular Momentum integrals ... done +Transforming integrals ... done +Calculating the Octupole and +the Magnetic Quadrupole integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 2316970.8 4.3 0.030641599 0.00435 0.00000 0.00000 -0.06598 + 3 2375571.0 4.2 0.000000625 0.00000 -0.00000 -0.00000 0.00029 + 4 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 6 2427972.0 4.1 0.000000022 0.00000 0.00000 -0.00000 -0.00005 + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 2316970.8 4.3 0.019727447 0.31239 0.00000 0.00000 0.55892 + 3 2375571.0 4.2 0.000000419 0.00001 0.00000 -0.00000 -0.00261 + 4 2405853.4 4.2 0.000000000 0.00000 -0.00000 0.00000 0.00008 + 6 2427972.0 4.1 0.000000015 0.00000 -0.00000 -0.00000 0.00049 + +------------------------------------------------------------------------------------------------------ + COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM +------------------------------------------------------------------------------------------------------ +State Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) +------------------------------------------------------------------------------------------------------ + 1 2316970.8 4.3 0.03064 0.00253 0.00226 0.03064160394932 1.00000 0.00000 0.00000 + 3 2375571.0 4.2 0.00000 446.86131 412.79298 0.00086027901431 0.00073 0.51944 0.47984 + 4 2405853.4 4.2 0.00000 165.61806 155.70452 0.00032132257752 0.00000 0.51543 0.48457 + 6 2427972.0 4.1 0.00000 7.46974 7.40923 0.00001490116347 0.00149 0.50129 0.49722 + + +------------------------------------------------------------------------------------------------------ + COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted) +------------------------------------------------------------------------------------------------------ +State Energy Wavelength D2 m2 Q2 D2+m2+Q2 D2/TOT m2/TOT Q2/TOT + (cm-1) (nm) (*1e6) (*1e6) +------------------------------------------------------------------------------------------------------ + 1 2316970.8 4.3 0.03064 0.00231 0.00248 0.03064160393931 1.00000 0.00000 0.00000 + 3 2375571.0 4.2 0.00000 405.11912 452.59582 0.00085833966716 0.00073 0.47198 0.52729 + 4 2405853.4 4.2 0.00000 165.61806 155.70452 0.00032132257752 0.00000 0.51543 0.48457 + 6 2427972.0 4.1 0.00000 7.08872 7.74071 0.00001485162333 0.00149 0.47730 0.52120 + + + +Timings within the ROCIS calculation: + calculation preparation: 0.067 Sec. ( 4.7%) + integral transformation: 0.397 Sec. ( 28.1%) + fock matrix formation: 0.940 Sec. ( 66.5%) + ROCIS calculation: 0.006 Sec. ( 0.4%) + density formation/plotting: 0.002 Sec. ( 0.2%) + TOTAL ROCIS TIME: 1.412 Sec. (100.0%) + + +Entering the SOC calculation section... + + +Passing data... done +SetVariables... done +SetData ... done +Loading the effective charges ... done +Entering the SOC calc. section ... +------------------------------------------------------------------------------ + ORCA SPIN-ORBIT COUPLING CALCULATION +------------------------------------------------------------------------------ + +GBW file ... dvb_rocis.gbw +Input density ... dvb_rocis.rocisp0 +Output integrals ... dvb_rocis.rocis +Operator type ... Mean-field/Effective potential + One-Electron Terms ... 1 + Coulomb Contribution ... 2 + Exchange Contribution ... 3 + Correlation Contribution ... 0 + Maximum number of centers ... 4 +Setting up the integration grid ... done +Evaluating density on the grid ... (NumEl= 69.000379) done +Evaluating Coulomb term semi-analytically ... done +One-Center Exchange (+SOO) ... done +Evaluating the spin-orbit operator ... done + .... returned from the SOC program +Transforming the SOC integrals ... Done +Setting up the SOC Hamiltonian ... + +Making the S'=S SOC Reduced Matrix Elements ... Done + +Making the Diagonal S'=S+1 SOC Reduced Matrix Elements ... Done + +Making the Off Diagonal S'=S+1 SOC Reduced Matrix Elements ... Done +Done +Diagonalizing SOC Hamiltonian ... Done + + + +Eigenvectors of SOC calculation: +the threshold for printing is: 0.010000 + weight real image : Root Spin Ms +State 0: 0.00 cm**-1 0.00000 eV + 1.000000 0.542427 0.840103 : 0 1/2 -1/2 + +State 1: 0.00 cm**-1 0.00000 eV + 1.000000 -0.615544 -0.788103 : 0 1/2 1/2 + +State 2: 2316970.76 cm**-1 287.26773 eV + 1.000000 -0.361912 0.932212 : 1 1/2 1/2 + +State 3: 2316970.76 cm**-1 287.26773 eV + 1.000000 0.954116 -0.299438 : 1 1/2 -1/2 + +State 4: 2371429.42 cm**-1 294.01975 eV + 1.000000 -0.000000 1.000000 : 2 3/2 -3/2 + +State 5: 2371429.42 cm**-1 294.01975 eV + 1.000000 0.788318 0.615267 : 2 3/2 1/2 + +State 6: 2371429.42 cm**-1 294.01975 eV + 0.036058 -0.187903 -0.027399 : 2 3/2 3/2 + 0.963942 0.947808 -0.256128 : 2 3/2 -1/2 + +State 7: 2371429.42 cm**-1 294.01975 eV + 0.963942 -0.640004 0.744538 : 2 3/2 3/2 + 0.036058 -0.056355 0.181335 : 2 3/2 -1/2 + +State 8: 2375570.99 cm**-1 294.53323 eV + 0.999283 0.837476 -0.545819 : 3 1/2 1/2 + +State 9: 2375570.99 cm**-1 294.53323 eV + 0.999283 -0.960506 0.276969 : 3 1/2 -1/2 + +State 10: 2405853.40 cm**-1 298.28777 eV + 0.999362 -0.385365 0.922418 : 4 1/2 1/2 + +State 11: 2405853.40 cm**-1 298.28777 eV + 0.999362 0.996878 -0.074806 : 4 1/2 -1/2 + +State 12: 2426519.89 cm**-1 300.85009 eV + 0.998043 -0.459464 -0.887094 : 5 3/2 3/2 + +State 13: 2426519.89 cm**-1 300.85009 eV + 1.000000 0.000002 -1.000000 : 5 3/2 -3/2 + +State 14: 2426519.89 cm**-1 300.85009 eV + 0.999976 -0.989048 0.147512 : 5 3/2 1/2 + +State 15: 2426519.89 cm**-1 300.85009 eV + 0.998019 -0.989335 -0.138690 : 5 3/2 -1/2 + +State 16: 2427972.02 cm**-1 301.03013 eV + 0.999990 -0.949970 -0.312325 : 6 1/2 -1/2 + +State 17: 2427972.02 cm**-1 301.03013 eV + 0.999990 0.967748 0.251899 : 6 1/2 1/2 + +State 18: 2451799.36 cm**-1 303.98435 eV + 0.999981 0.546634 0.837360 : 7 3/2 -1/2 + +State 19: 2451799.36 cm**-1 303.98435 eV + 1.000000 0.000000 1.000000 : 7 3/2 -3/2 + +State 20: 2451799.36 cm**-1 303.98435 eV + 0.995202 0.979718 0.188025 : 7 3/2 1/2 + +State 21: 2451799.36 cm**-1 303.98435 eV + 0.995185 -0.915915 0.395328 : 7 3/2 3/2 + +State 22: 2464053.19 cm**-1 305.50363 eV + 0.999653 -0.999779 0.009735 : 8 3/2 -1/2 + +State 23: 2464053.19 cm**-1 305.50363 eV + 0.019086 0.133174 0.036744 : 8 3/2 3/2 + 0.980629 0.990178 -0.013325 : 8 3/2 1/2 + +State 24: 2464053.19 cm**-1 305.50363 eV + 0.999939 0.000020 0.999969 : 8 3/2 -3/2 + +State 25: 2464053.19 cm**-1 305.50363 eV + 0.980911 -0.633085 -0.761652 : 8 3/2 3/2 + 0.019088 0.114441 0.077405 : 8 3/2 1/2 + +State 26: 2464425.22 cm**-1 305.54975 eV + 0.714733 0.219641 -0.816389 : 9 3/2 3/2 + 0.224525 -0.194980 0.431865 : 9 3/2 1/2 + 0.049920 -0.127144 0.183724 : 9 3/2 -1/2 + 0.010822 0.104030 0.000000 : 9 3/2 -3/2 + +State 27: 2464425.22 cm**-1 305.54975 eV + 0.989178 0.994574 0.000000 : 9 3/2 -3/2 + +State 28: 2464425.22 cm**-1 305.54975 eV + 0.178911 -0.106794 0.409275 : 9 3/2 3/2 + 0.759522 -0.358673 0.794277 : 9 3/2 1/2 + 0.061567 0.151102 -0.196813 : 9 3/2 -1/2 + +State 29: 2464425.22 cm**-1 305.54975 eV + 0.098537 -0.104618 0.295959 : 9 3/2 3/2 + 0.013497 -0.047764 0.105902 : 9 3/2 1/2 + 0.887966 -0.608880 0.719189 : 9 3/2 -1/2 + + +------------------------------- +Excitation energies (after SOC) +------------------------------- + + +-------------------------------------------------------------------------------- + ROOT Excitation energy[Eh] [cm-1] [eV] +-------------------------------------------------------------------------------- + 0 0.00000000 0.00 0.000 + 1 0.00000000 0.00 0.000 + 2 10.55689555 2316970.76 287.268 + 3 10.55689555 2316970.76 287.268 + 4 10.80502748 2371429.42 294.020 + 5 10.80502748 2371429.42 294.020 + 6 10.80502748 2371429.42 294.020 + 7 10.80502748 2371429.42 294.020 + 8 10.82389786 2375570.99 294.533 + 9 10.82389786 2375570.99 294.533 + 10 10.96187467 2405853.40 298.288 + 11 10.96187467 2405853.40 298.288 + 12 11.05603815 2426519.89 300.850 + 13 11.05603815 2426519.89 300.850 + 14 11.05603815 2426519.89 300.850 + 15 11.05603815 2426519.89 300.850 + 16 11.06265452 2427972.02 301.030 + 17 11.06265452 2427972.02 301.030 + 18 11.17121989 2451799.36 303.984 + 19 11.17121989 2451799.36 303.984 + 20 11.17121989 2451799.36 303.984 + 21 11.17121989 2451799.36 303.984 + 22 11.22705244 2464053.19 305.504 + 23 11.22705244 2464053.19 305.504 + 24 11.22705244 2464053.19 305.504 + 25 11.22705244 2464053.19 305.504 + 26 11.22874752 2464425.22 305.550 + 27 11.22874752 2464425.22 305.550 + 28 11.22874752 2464425.22 305.550 + 29 11.22874752 2464425.22 305.550 + +------------------------ +ROCIS-EXCITATION SPECTRA +------------------------ + + +Center of mass = ( -0.0000, 0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating the Quadrupole integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done +Calculating the Octupole and +the Magnetic Quadrupole integrals ... done +Transforming integrals ... done +Calculating Optical Spectra ... + +Energy levels: cm-1 eV Boltzmann populations for T = 300.00 K + + 0 : 0.000 0.0000 5.00e-01 + 1 : 0.000 0.0000 5.00e-01 + +------------------------------------------------------------------------------- +SPIN ORBIT CORRECTED ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +------------------------------------------------------------------------------- +States Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +------------------------------------------------------------------------------- + 0 1 0.0 0.0 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 2 2316970.8 4.3 0.000000001 0.00000 0.00000 0.00000 0.00001 + 0 3 2316970.8 4.3 0.015320799 0.00435 0.00000 0.00000 0.06598 + 0 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 8 2375571.0 4.2 0.000000000 0.00000 0.00000 0.00000 0.00001 + 0 9 2375571.0 4.2 0.000000312 0.00000 0.00000 0.00000 0.00029 + 0 10 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 11 2405853.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 12 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 13 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 14 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 15 2426519.9 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 16 2427972.0 4.1 0.000000011 0.00000 0.00000 0.00000 0.00005 + 0 17 2427972.0 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 18 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 19 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 20 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 21 2451799.4 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 22 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 23 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 24 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 25 2464053.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 26 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 27 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 28 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 0 29 2464425.2 4.1 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 2 2316970.8 4.3 0.015320799 0.00435 0.00000 0.00000 0.06598 + 1 3 2316970.8 4.3 0.000000001 0.00000 0.00000 0.00000 0.00001 + 1 4 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 5 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 6 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 7 2371429.4 4.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 1 8 2375571.0 4.2 0.000000312 0.00000 0.00000 0.00000 0.00029 + 1 9 2375571.0 4.2 0.000000000 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( 0.1%) + SOC integral transformation: 1.469 Sec. ( 99.5%) + SOC calculation: 0.003 Sec. ( 0.2%) + Density formation: 0.002 Sec. ( 0.2%) + TOTAL ROCIS SOC TIME: 1.476 Sec. (100.0%) + + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.732339448746 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_rocis.gbw +Electron density file ... dvb_rocis.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, -0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 -0.00000 +Nuclear contribution : -0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153862 0.023555 0.020428 +Rotational constants in MHz : 4612.665232 706.155435 612.402415 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000001 0.000000 -0.000000 +x,y,z [Debye]: 0.000004 0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 41.146 sec (= 0.686 min) +GTO integral calculation ... 0.746 sec (= 0.012 min) 1.8 % +SCF iterations ... 35.577 sec (= 0.593 min) 86.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 41 seconds 790 msec diff --git a/ORCA/ORCA4.2/dvb_scan.inp b/ORCA/ORCA4.2/dvb_scan.inp new file mode 100644 index 0000000..8f264de --- /dev/null +++ b/ORCA/ORCA4.2/dvb_scan.inp @@ -0,0 +1,35 @@ +! HF STO-3G Opt + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 +end + +%geom Scan +D 9 8 3 2 = 0, 360, 12 +end +end + +*xyz 0 1 +C 0.26948 -1.41009 0.00000 +C -1.06475 -0.92070 0.00000 +C -1.32543 0.45703 0.00000 +C -0.26948 1.41009 0.00000 +C 1.06475 0.92070 0.00000 +H -1.90444 -1.62760 0.00000 +H -2.36477 0.81317 0.00000 +H 1.90444 1.62760 0.00000 +C -0.60373 2.86992 0.00000 +C 0.26948 3.89195 0.00000 +H 1.35517 3.74201 0.00000 +H -1.68190 3.09000 0.00000 +H -0.07403 4.93297 0.00000 +C 0.60373 -2.86992 0.00000 +H 1.68190 -3.09000 0.00000 +C -0.26948 -3.89195 0.00000 +H -1.35517 -3.74201 0.00000 +H 0.07403 -4.93297 0.00000 +C 1.32543 -0.45703 0.00000 +H 2.36477 -0.81317 0.00000 +* diff --git a/ORCA/ORCA4.2/dvb_scan.out b/ORCA/ORCA4.2/dvb_scan.out new file mode 100644 index 0000000..3a16830 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_scan.out @@ -0,0 +1,93237 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_scan.inp +| 1> ! HF STO-3G Opt +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> end +| 8> +| 9> %geom Scan +| 10> D 9 8 3 2 = 0, 360, 12 +| 11> end +| 12> end +| 13> +| 14> *xyz 0 1 +| 15> C 0.26948 -1.41009 0.00000 +| 16> C -1.06475 -0.92070 0.00000 +| 17> C -1.32543 0.45703 0.00000 +| 18> C -0.26948 1.41009 0.00000 +| 19> C 1.06475 0.92070 0.00000 +| 20> H -1.90444 -1.62760 0.00000 +| 21> H -2.36477 0.81317 0.00000 +| 22> H 1.90444 1.62760 0.00000 +| 23> C -0.60373 2.86992 0.00000 +| 24> C 0.26948 3.89195 0.00000 +| 25> H 1.35517 3.74201 0.00000 +| 26> H -1.68190 3.09000 0.00000 +| 27> H -0.07403 4.93297 0.00000 +| 28> C 0.60373 -2.86992 0.00000 +| 29> H 1.68190 -3.09000 0.00000 +| 30> C -0.26948 -3.89195 0.00000 +| 31> H -1.35517 -3.74201 0.00000 +| 32> H 0.07403 -4.93297 0.00000 +| 33> C 1.32543 -0.45703 0.00000 +| 34> H 2.36477 -0.81317 0.00000 +| 35> * +| 36> +| 37> ****END OF INPUT**** +================================================================================ + + ****************************** + * Relaxed Surface Scan * + ****************************** + + Dihedral ( 9, 8, 3, 2): range= 0.00000000 .. 360.00000000 steps = 12 + +There is 1 parameter to be scanned. +There will be 12 constrained geometry optimizations. + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 1 * + * * + * Dihedral ( 9, 8, 3, 2) : 0.00000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.6122281511 RMS(Int)= 1.9801041657 + Iter 1: RMS(Cart)= 0.3858792803 RMS(Int)= 1.5609890654 + Iter 2: RMS(Cart)= 0.3042028534 RMS(Int)= 1.3324921256 + Iter 3: RMS(Cart)= 0.2596737643 RMS(Int)= 1.1829246111 + Iter 4: RMS(Cart)= 0.2305263054 RMS(Int)= 1.0754259929 + Iter 5: RMS(Cart)= 0.2095771603 RMS(Int)= 0.9935617211 + Iter 6: RMS(Cart)= 0.1936235924 RMS(Int)= 0.9286858409 + Iter 7: RMS(Cart)= 0.1809806929 RMS(Int)= 0.8757446845 + Iter 8: RMS(Cart)= 0.1706636118 RMS(Int)= 0.8315582998 + Iter 9: RMS(Cart)= 0.1620526454 RMS(Int)= 0.7940126955 + Iter 10: RMS(Cart)= 0.1547358229 RMS(Int)= 0.7616410753 + Iter 11: RMS(Cart)= 0.1484272975 RMS(Int)= 0.7333900920 + Iter 12: RMS(Cart)= 0.1429217946 RMS(Int)= 0.7084815862 + Iter 13: RMS(Cart)= 0.1380676680 RMS(Int)= 0.6863268758 + Iter 14: RMS(Cart)= 0.1337501963 RMS(Int)= 0.6664715161 + Iter 15: RMS(Cart)= 0.1298808181 RMS(Int)= 0.6485585118 + Iter 16: RMS(Cart)= 0.1263899628 RMS(Int)= 0.6323031178 + Iter 17: RMS(Cart)= 0.1232221397 RMS(Int)= 0.6174751539 + Iter 18: RMS(Cart)= 0.1203324917 RMS(Int)= 0.6038863241 + Iter 19: RMS(Cart)= 0.1176843240 RMS(Int)= 0.5913809509 + Iter 20: RMS(Cart)= 0.1152472984 RMS(Int)= 0.5798290912 + Iter 21: RMS(Cart)= 0.1129960920 RMS(Int)= 0.5691213427 + Iter 22: RMS(Cart)= 0.1109093844 RMS(Int)= 0.5591648726 + Iter 23: RMS(Cart)= 0.1089690847 RMS(Int)= 0.5498803436 + Iter 24: RMS(Cart)= 0.1071597318 RMS(Int)= 0.5411995062 + Iter 25: RMS(Cart)= 0.1054680252 RMS(Int)= 0.5330632953 + Iter 26: RMS(Cart)= 0.1038824544 RMS(Int)= 0.5254203094 + Iter 27: RMS(Cart)= 0.1023930025 RMS(Int)= 0.5182255860 + Iter 28: RMS(Cart)= 0.1009909073 RMS(Int)= 0.5114396068 + Iter 29: RMS(Cart)= 0.0996684674 RMS(Int)= 0.5050274844 + Iter 30: RMS(Cart)= 0.0984188840 RMS(Int)= 0.4989582917 + Iter 31: RMS(Cart)= 0.0972361302 RMS(Int)= 0.4932045060 + Iter 32: RMS(Cart)= 0.0961148424 RMS(Int)= 0.4877415453 + Iter 33: RMS(Cart)= 0.0950502300 RMS(Int)= 0.4825473790 + Iter 34: RMS(Cart)= 0.0940379999 RMS(Int)= 0.4776022001 + Iter 35: RMS(Cart)= 0.0930742920 RMS(Int)= 0.4728881467 + Iter 36: RMS(Cart)= 0.0921556254 RMS(Int)= 0.4683890649 + Iter 37: RMS(Cart)= 0.0912788521 RMS(Int)= 0.4640903060 + Iter 38: RMS(Cart)= 0.0904411174 RMS(Int)= 0.4599785527 + Iter 39: RMS(Cart)= 0.0896398260 RMS(Int)= 0.4560416682 + Iter 40: RMS(Cart)= 0.0888726128 RMS(Int)= 0.4522685665 + Iter 41: RMS(Cart)= 0.0881373172 RMS(Int)= 0.4486490990 + Iter 42: RMS(Cart)= 0.0874319616 RMS(Int)= 0.4451739560 + Iter 43: RMS(Cart)= 0.0867547318 RMS(Int)= 0.4418345804 + Iter 44: RMS(Cart)= 0.0861039600 RMS(Int)= 0.4386230918 + Iter 45: RMS(Cart)= 0.0854781107 RMS(Int)= 0.4355322201 + Iter 46: RMS(Cart)= 0.0848757669 RMS(Int)= 0.4325552465 + Iter 47: RMS(Cart)= 0.0842956194 RMS(Int)= 0.4296859511 + Iter 48: RMS(Cart)= 0.0837364561 RMS(Int)= 0.4269185675 + Iter 49: RMS(Cart)= 0.0831971532 RMS(Int)= 0.4242477406 + Iter 50: RMS(Cart)= 0.0826766670 RMS(Int)= 0.4216684909 + Iter 51: RMS(Cart)= 0.0821740273 RMS(Int)= 0.4191761810 + Iter 52: RMS(Cart)= 0.0816883303 RMS(Int)= 0.4167664867 + Iter 53: RMS(Cart)= 0.0812187332 RMS(Int)= 0.4144353704 + Iter 54: RMS(Cart)= 0.0807644493 RMS(Int)= 0.4121790575 + Iter 55: RMS(Cart)= 0.0803247429 RMS(Int)= 0.4099940149 + Iter 56: RMS(Cart)= 0.0798989256 RMS(Int)= 0.4078769318 + Iter 57: RMS(Cart)= 0.0794863521 RMS(Int)= 0.4058247024 + Iter 58: RMS(Cart)= 0.0790864172 RMS(Int)= 0.4038344097 + Iter 59: RMS(Cart)= 0.0786985524 RMS(Int)= 0.4019033115 + Iter 60: RMS(Cart)= 0.0783222233 RMS(Int)= 0.4000288270 + Iter 61: RMS(Cart)= 0.0779569270 RMS(Int)= 0.3982085254 + Iter 62: RMS(Cart)= 0.0776021898 RMS(Int)= 0.3964401146 + Iter 63: RMS(Cart)= 0.0772575649 RMS(Int)= 0.3947214314 + Iter 64: RMS(Cart)= 0.0769226309 RMS(Int)= 0.3930504326 + Iter 65: RMS(Cart)= 0.0765969895 RMS(Int)= 0.3914251867 + Iter 66: RMS(Cart)= 0.0762802644 RMS(Int)= 0.3898438660 + Iter 67: RMS(Cart)= 0.0759720994 RMS(Int)= 0.3883047398 + Iter 68: RMS(Cart)= 0.0756721571 RMS(Int)= 0.3868061681 + Iter 69: RMS(Cart)= 0.0753801181 RMS(Int)= 0.3853465956 + Iter 70: RMS(Cart)= 0.0750956791 RMS(Int)= 0.3839245461 + Iter 71: RMS(Cart)= 0.0748185525 RMS(Int)= 0.3825386174 + Iter 72: RMS(Cart)= 0.0745484652 RMS(Int)= 0.3811874772 + Iter 73: RMS(Cart)= 0.0742851573 RMS(Int)= 0.3798698580 + Iter 74: RMS(Cart)= 0.0740283819 RMS(Int)= 0.3785845538 + Iter 75: RMS(Cart)= 0.0737779041 RMS(Int)= 0.3773304160 + Iter 76: RMS(Cart)= 0.0735334999 RMS(Int)= 0.3761063502 + Iter 77: RMS(Cart)= 0.0732949560 RMS(Int)= 0.3749113128 + Iter 78: RMS(Cart)= 0.0730620692 RMS(Int)= 0.3737443084 + Iter 79: RMS(Cart)= 0.0728346454 RMS(Int)= 0.3726043864 + Iter 80: RMS(Cart)= 0.0726124994 RMS(Int)= 0.3714906394 + Iter 81: RMS(Cart)= 0.0723954543 RMS(Int)= 0.3704021997 + Iter 82: RMS(Cart)= 0.0721833410 RMS(Int)= 0.3693382380 + Iter 83: RMS(Cart)= 0.0719759980 RMS(Int)= 0.3682979609 + Iter 84: RMS(Cart)= 0.0717732706 RMS(Int)= 0.3672806089 + Iter 85: RMS(Cart)= 0.0715750108 RMS(Int)= 0.3662854548 + Iter 86: RMS(Cart)= 0.0713810769 RMS(Int)= 0.3653118018 + Iter 87: RMS(Cart)= 0.0711913331 RMS(Int)= 0.3643589821 + Iter 88: RMS(Cart)= 0.0710056492 RMS(Int)= 0.3634263551 + Iter 89: RMS(Cart)= 0.0708239005 RMS(Int)= 0.3625133065 + Iter 90: RMS(Cart)= 0.0706459671 RMS(Int)= 0.3616192463 + Iter 91: RMS(Cart)= 0.0704717342 RMS(Int)= 0.3607436084 + Iter 92: RMS(Cart)= 0.0703010914 RMS(Int)= 0.3598858485 + Iter 93: RMS(Cart)= 0.0701339327 RMS(Int)= 0.3590454439 + Iter 94: RMS(Cart)= 0.0699701561 RMS(Int)= 0.3582218918 + Iter 95: RMS(Cart)= 0.0698096637 RMS(Int)= 0.3574147087 + Iter 96: RMS(Cart)= 0.0696523612 RMS(Int)= 0.3566234294 + Iter 97: RMS(Cart)= 0.0694981581 RMS(Int)= 0.3558476060 + Iter 98: RMS(Cart)= 0.0693469669 RMS(Int)= 0.3550868073 + Iter 99: RMS(Cart)= 0.0691987038 RMS(Int)= 0.3543406180 + RMS(Cart) too big - taking linear step, building new B-matrix and trying again +Imposing constraints: + Iter 0: RMS(Cart)= 0.5166542095 RMS(Int)= 1.1757871974 + Iter 1: RMS(Cart)= 0.3067896202 RMS(Int)= 0.8310346635 + Iter 2: RMS(Cart)= 0.2168358436 RMS(Int)= 0.6419610515 + Iter 3: RMS(Cart)= 0.1675022382 RMS(Int)= 0.5208266095 + Iter 4: RMS(Cart)= 0.1358955074 RMS(Int)= 0.4358802054 + Iter 5: RMS(Cart)= 0.1137310586 RMS(Int)= 0.3727239968 + Iter 6: RMS(Cart)= 0.0972521675 RMS(Int)= 0.3238059928 + Iter 7: RMS(Cart)= 0.0844883477 RMS(Int)= 0.2847504888 + Iter 8: RMS(Cart)= 0.0742978785 RMS(Int)= 0.2528323066 + Iter 9: RMS(Cart)= 0.0659696988 RMS(Int)= 0.2262585449 + Iter 10: RMS(Cart)= 0.0590360001 RMS(Int)= 0.2037976854 + Iter 11: RMS(Cart)= 0.0531754510 RMS(Int)= 0.1845738400 + Iter 12: RMS(Cart)= 0.0481595125 RMS(Int)= 0.1679458907 + Iter 13: RMS(Cart)= 0.0438209024 RMS(Int)= 0.1534330953 + Iter 14: RMS(Cart)= 0.0400341840 RMS(Int)= 0.1406674742 + Iter 15: RMS(Cart)= 0.0367033432 RMS(Int)= 0.1293623147 + Iter 16: RMS(Cart)= 0.0337535699 RMS(Int)= 0.1192907364 + Iter 17: RMS(Cart)= 0.0311256661 RMS(Int)= 0.1102707409 + Iter 18: RMS(Cart)= 0.0287721441 RMS(Int)= 0.1021545571 + Iter 19: RMS(Cart)= 0.0266544472 RMS(Int)= 0.0948209004 + Iter 20: RMS(Cart)= 0.0247409294 RMS(Int)= 0.0881692536 + Iter 21: RMS(Cart)= 0.0230053635 RMS(Int)= 0.0821155757 + Iter 22: RMS(Cart)= 0.0214258212 RMS(Int)= 0.0765890383 + Iter 23: RMS(Cart)= 0.0199838219 RMS(Int)= 0.0715295119 + Iter 24: RMS(Cart)= 0.0186636764 RMS(Int)= 0.0668856077 + Iter 25: RMS(Cart)= 0.0174519762 RMS(Int)= 0.0626131366 + Iter 26: RMS(Cart)= 0.0163371913 RMS(Int)= 0.0586738842 + Iter 27: RMS(Cart)= 0.0153093508 RMS(Int)= 0.0550346293 + Iter 28: RMS(Cart)= 0.0143597864 RMS(Int)= 0.0516663502 + Iter 29: RMS(Cart)= 0.0134809258 RMS(Int)= 0.0485435788 + Iter 30: RMS(Cart)= 0.0126661237 RMS(Int)= 0.0456438703 + Iter 31: RMS(Cart)= 0.0119095238 RMS(Int)= 0.0429473664 + Iter 32: RMS(Cart)= 0.0112059446 RMS(Int)= 0.0404364314 + Iter 33: RMS(Cart)= 0.0105507846 RMS(Int)= 0.0380953492 + Iter 34: RMS(Cart)= 0.0099399430 RMS(Int)= 0.0359100686 + Iter 35: RMS(Cart)= 0.0093697536 RMS(Int)= 0.0338679875 + Iter 36: RMS(Cart)= 0.0088369282 RMS(Int)= 0.0319577714 + Iter 37: RMS(Cart)= 0.0083385094 RMS(Int)= 0.0301691974 + Iter 38: RMS(Cart)= 0.0078718297 RMS(Int)= 0.0284930214 + Iter 39: RMS(Cart)= 0.0074344773 RMS(Int)= 0.0269208638 + Iter 40: RMS(Cart)= 0.0070242656 RMS(Int)= 0.0254451112 + Iter 41: RMS(Cart)= 0.0066392082 RMS(Int)= 0.0240588307 + Iter 42: RMS(Cart)= 0.0062774961 RMS(Int)= 0.0227556964 + Iter 43: RMS(Cart)= 0.0059374787 RMS(Int)= 0.0215299244 + Iter 44: RMS(Cart)= 0.0056176469 RMS(Int)= 0.0203762166 + Iter 45: RMS(Cart)= 0.0053166183 RMS(Int)= 0.0192897112 + Iter 46: RMS(Cart)= 0.0050331243 RMS(Int)= 0.0182659389 + Iter 47: RMS(Cart)= 0.0047659989 RMS(Int)= 0.0173007850 + Iter 48: RMS(Cart)= 0.0045141683 RMS(Int)= 0.0163904553 + Iter 49: RMS(Cart)= 0.0042766425 RMS(Int)= 0.0155314456 + Iter 50: RMS(Cart)= 0.0040525074 RMS(Int)= 0.0147205157 + Iter 51: RMS(Cart)= 0.0038409173 RMS(Int)= 0.0139546648 + Iter 52: RMS(Cart)= 0.0036410894 RMS(Int)= 0.0132311110 + Iter 53: RMS(Cart)= 0.0034522978 RMS(Int)= 0.0125472717 + Iter 54: RMS(Cart)= 0.0032738685 RMS(Int)= 0.0119007466 + Iter 55: RMS(Cart)= 0.0031051754 RMS(Int)= 0.0112893027 + Iter 56: RMS(Cart)= 0.0029456358 RMS(Int)= 0.0107108603 + Iter 57: RMS(Cart)= 0.0027947070 RMS(Int)= 0.0101634803 + Iter 58: RMS(Cart)= 0.0026518832 RMS(Int)= 0.0096453535 + Iter 59: RMS(Cart)= 0.0025166921 RMS(Int)= 0.0091547898 + Iter 60: RMS(Cart)= 0.0023886929 RMS(Int)= 0.0086902094 + Iter 61: RMS(Cart)= 0.0022674733 RMS(Int)= 0.0082501341 + Iter 62: RMS(Cart)= 0.0021526476 RMS(Int)= 0.0078331800 + Iter 63: RMS(Cart)= 0.0020438548 RMS(Int)= 0.0074380503 + Iter 64: RMS(Cart)= 0.0019407565 RMS(Int)= 0.0070635288 + Iter 65: RMS(Cart)= 0.0018430353 RMS(Int)= 0.0067084746 + Iter 66: RMS(Cart)= 0.0017503936 RMS(Int)= 0.0063718160 + Iter 67: RMS(Cart)= 0.0016625517 RMS(Int)= 0.0060525466 + Iter 68: RMS(Cart)= 0.0015792471 RMS(Int)= 0.0057497198 + Iter 69: RMS(Cart)= 0.0015002327 RMS(Int)= 0.0054624457 + Iter 70: RMS(Cart)= 0.0014252763 RMS(Int)= 0.0051898864 + Iter 71: RMS(Cart)= 0.0013541594 RMS(Int)= 0.0049312530 + Iter 72: RMS(Cart)= 0.0012866761 RMS(Int)= 0.0046858024 + Iter 73: RMS(Cart)= 0.0012226324 RMS(Int)= 0.0044528342 + Iter 74: RMS(Cart)= 0.0011618457 RMS(Int)= 0.0042316880 + Iter 75: RMS(Cart)= 0.0011041436 RMS(Int)= 0.0040217406 + Iter 76: RMS(Cart)= 0.0010493636 RMS(Int)= 0.0038224041 + Iter 77: RMS(Cart)= 0.0009973522 RMS(Int)= 0.0036331234 + Iter 78: RMS(Cart)= 0.0009479645 RMS(Int)= 0.0034533744 + Iter 79: RMS(Cart)= 0.0009010639 RMS(Int)= 0.0032826617 + Iter 80: RMS(Cart)= 0.0008565211 RMS(Int)= 0.0031205172 + Iter 81: RMS(Cart)= 0.0008142139 RMS(Int)= 0.0029664985 + Iter 82: RMS(Cart)= 0.0007740269 RMS(Int)= 0.0028201871 + Iter 83: RMS(Cart)= 0.0007358510 RMS(Int)= 0.0026811872 + Iter 84: RMS(Cart)= 0.0006995827 RMS(Int)= 0.0025491243 + Iter 85: RMS(Cart)= 0.0006651245 RMS(Int)= 0.0024236440 + Iter 86: RMS(Cart)= 0.0006323838 RMS(Int)= 0.0023044105 + Iter 87: RMS(Cart)= 0.0006012731 RMS(Int)= 0.0021911064 + Iter 88: RMS(Cart)= 0.0005717095 RMS(Int)= 0.0020834305 + Iter 89: RMS(Cart)= 0.0005436144 RMS(Int)= 0.0019810979 + Iter 90: RMS(Cart)= 0.0005169135 RMS(Int)= 0.0018838384 + Iter 91: RMS(Cart)= 0.0004915363 RMS(Int)= 0.0017913960 + Iter 92: RMS(Cart)= 0.0004674160 RMS(Int)= 0.0017035281 + Iter 93: RMS(Cart)= 0.0004444892 RMS(Int)= 0.0016200048 + Iter 94: RMS(Cart)= 0.0004226961 RMS(Int)= 0.0015406078 + Iter 95: RMS(Cart)= 0.0004019796 RMS(Int)= 0.0014651303 + Iter 96: RMS(Cart)= 0.0003822858 RMS(Int)= 0.0013933762 + Iter 97: RMS(Cart)= 0.0003635635 RMS(Int)= 0.0013251593 + Iter 98: RMS(Cart)= 0.0003457642 RMS(Int)= 0.0012603030 + Iter 99: RMS(Cart)= 0.0003288417 RMS(Int)= 0.0011986398 + RMS(Cart) too big - taking linear step, building new B-matrix and trying again +Imposing constraints: + Iter 0: RMS(Cart)= 0.3766803784 RMS(Int)= 0.6610950820 + Iter 1: RMS(Cart)= 0.2117913396 RMS(Int)= 0.4259247141 + Iter 2: RMS(Cart)= 0.1364511222 RMS(Int)= 0.2970350247 + Iter 3: RMS(Cart)= 0.0951594521 RMS(Int)= 0.2170971567 + Iter 4: RMS(Cart)= 0.0695502038 RMS(Int)= 0.1635392784 + Iter 5: RMS(Cart)= 0.0523921654 RMS(Int)= 0.1257723001 + Iter 6: RMS(Cart)= 0.0402929694 RMS(Int)= 0.0981726023 + Iter 7: RMS(Cart)= 0.0314510084 RMS(Int)= 0.0774741900 + Iter 8: RMS(Cart)= 0.0248199736 RMS(Int)= 0.0616488763 + Iter 9: RMS(Cart)= 0.0197501062 RMS(Int)= 0.0493702101 + Iter 10: RMS(Cart)= 0.0158164585 RMS(Int)= 0.0397343833 + Iter 11: RMS(Cart)= 0.0127294825 RMS(Int)= 0.0321049054 + Iter 12: RMS(Cart)= 0.0102852693 RMS(Int)= 0.0260213311 + Iter 13: RMS(Cart)= 0.0083363085 RMS(Int)= 0.0211431411 + Iter 14: RMS(Cart)= 0.0067735100 RMS(Int)= 0.0172138852 + Iter 15: RMS(Cart)= 0.0055147163 RMS(Int)= 0.0140375010 + Iter 16: RMS(Cart)= 0.0044971158 RMS(Int)= 0.0114622161 + Iter 17: RMS(Cart)= 0.0036720862 RMS(Int)= 0.0093693260 + Iter 18: RMS(Cart)= 0.0030015987 RMS(Int)= 0.0076651928 + Iter 19: RMS(Cart)= 0.0024556550 RMS(Int)= 0.0062754283 + Iter 20: RMS(Cart)= 0.0020104239 RMS(Int)= 0.0051405905 + Iter 21: RMS(Cart)= 0.0016468623 RMS(Int)= 0.0042129506 + Iter 22: RMS(Cart)= 0.0013496794 RMS(Int)= 0.0034540316 + Iter 23: RMS(Cart)= 0.0011065488 RMS(Int)= 0.0028327131 + Iter 24: RMS(Cart)= 0.0009075005 RMS(Int)= 0.0023237561 + Iter 25: RMS(Cart)= 0.0007444488 RMS(Int)= 0.0019066455 + Iter 26: RMS(Cart)= 0.0006108214 RMS(Int)= 0.0015646758 + Iter 27: RMS(Cart)= 0.0005012664 RMS(Int)= 0.0012842225 + Iter 28: RMS(Cart)= 0.0004114192 RMS(Int)= 0.0010541601 + Iter 29: RMS(Cart)= 0.0003377154 RMS(Int)= 0.0008653948 + Iter 30: RMS(Cart)= 0.0002772417 RMS(Int)= 0.0007104867 + Iter 31: RMS(Cart)= 0.0002276147 RMS(Int)= 0.0005833450 + Iter 32: RMS(Cart)= 0.0001868830 RMS(Int)= 0.0004789806 + Iter 33: RMS(Cart)= 0.0001534483 RMS(Int)= 0.0003933046 + Iter 34: RMS(Cart)= 0.0001260008 RMS(Int)= 0.0003229651 + Iter 35: RMS(Cart)= 0.0001034665 RMS(Int)= 0.0002652130 + Iter 36: RMS(Cart)= 0.0000849648 RMS(Int)= 0.0002177933 + Iter 37: RMS(Cart)= 0.0000697732 RMS(Int)= 0.0001788557 + Iter 38: RMS(Cart)= 0.0000572990 RMS(Int)= 0.0001468817 + Iter 39: RMS(Cart)= 0.0000470557 RMS(Int)= 0.0001206254 + Iter 40: RMS(Cart)= 0.0000386441 RMS(Int)= 0.0000990637 + Iter 41: RMS(Cart)= 0.0000317365 RMS(Int)= 0.0000813568 + Iter 42: RMS(Cart)= 0.0000260638 RMS(Int)= 0.0000668154 + Iter 43: RMS(Cart)= 0.0000214053 RMS(Int)= 0.0000548734 + Iter 44: RMS(Cart)= 0.0000175795 RMS(Int)= 0.0000450660 + Iter 45: RMS(Cart)= 0.0000144376 RMS(Int)= 0.0000370117 + Iter 46: RMS(Cart)= 0.0000118572 RMS(Int)= 0.0000303969 + Iter 47: RMS(Cart)= 0.0000097381 RMS(Int)= 0.0000249644 + Iter 48: RMS(Cart)= 0.0000079977 RMS(Int)= 0.0000205028 + Iter 49: RMS(Cart)= 0.0000065684 RMS(Int)= 0.0000168387 + Iter 50: RMS(Cart)= 0.0000053945 RMS(Int)= 0.0000138294 + Iter 51: RMS(Cart)= 0.0000044304 RMS(Int)= 0.0000113579 + Iter 52: RMS(Cart)= 0.0000036387 RMS(Int)= 0.0000093281 +CONVERGED +Small eigenvalue found = 1.561e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4875 0.557234 + 2. B(C 2,C 1) 1.4455 0.597468 + 3. B(C 3,C 2) 1.7355 0.554590 + 4. B(C 4,C 3) 1.5232 0.557234 + 5. B(H 5,C 1) 1.2716 0.350149 + 6. B(H 6,C 2) 1.2234 0.348819 + 7. B(H 7,C 4) 1.1703 0.350149 + 8. B(C 8,C 3) 1.5784 0.420783 + 9. B(C 9,C 8) 2.8823 0.739112 + 10. B(H 10,C 9) 1.9710 0.352256 + 11. B(H 11,C 8) 1.2365 0.346598 + 12. B(H 12,C 9) 1.2366 0.351951 + 13. B(C 13,C 0) 1.5315 0.420783 + 14. B(H 14,C 13) 1.1859 0.346598 + 15. B(C 15,C 13) 1.4897 0.739112 + 16. B(H 16,C 15) 1.1884 0.352256 + 17. B(H 17,C 15) 1.1160 0.351951 + 18. B(C 18,C 0) 1.5122 0.554590 + 19. B(C 18,C 4) 1.4291 0.597468 + 20. B(H 19,C 18) 1.1398 0.348819 + 21. A(C 13,C 0,C 18) 122.1356 0.397207 + 22. A(C 1,C 0,C 18) 116.7938 0.417437 + 23. A(C 1,C 0,C 13) 120.6614 0.397539 + 24. A(C 0,C 1,C 2) 116.3934 0.423019 + 25. A(C 0,C 1,H 5) 124.0757 0.344981 + 26. A(C 2,C 1,H 5) 119.4206 0.349052 + 27. A(C 1,C 2,H 6) 108.3564 0.348828 + 28. A(C 1,C 2,C 3) 129.6570 0.422660 + 29. A(C 3,C 2,H 6) 121.4606 0.344485 + 30. A(C 2,C 3,C 8) 102.9145 0.397207 + 31. A(C 4,C 3,C 8) 120.3639 0.397539 + 32. A(C 2,C 3,C 4) 97.1442 0.417437 + 33. A(C 3,C 4,H 7) 114.8081 0.344981 + 34. A(H 7,C 4,C 18) 115.0150 0.349052 + 35. A(C 3,C 4,C 18) 130.1334 0.423019 + 36. A(C 3,C 8,C 9) 89.7061 0.417909 + 37. A(C 3,C 8,H 11) 120.2976 0.328661 + 38. A(C 9,C 8,H 11) 91.8487 0.361252 + 39. A(H 10,C 9,H 12) 81.3561 0.288798 + 40. A(C 8,C 9,H 10) 150.8046 0.362252 + 41. A(C 8,C 9,H 12) 127.8393 0.362198 + 42. A(C 0,C 13,H 14) 110.0636 0.328661 + 43. A(C 0,C 13,C 15) 126.3351 0.417909 + 44. A(H 14,C 13,C 15) 123.6013 0.361252 + 45. A(C 13,C 15,H 16) 127.1759 0.362252 + 46. A(C 13,C 15,H 17) 120.4735 0.362198 + 47. A(H 16,C 15,H 17) 112.3505 0.288798 + 48. A(C 0,C 18,C 4) 122.2003 0.422660 + 49. A(C 0,C 18,H 19) 121.0094 0.344485 + 50. A(C 4,C 18,H 19) 116.4945 0.348828 + 51. D(C 2,C 1,C 0,C 13) 178.5054 0.021262 + 52. D(C 2,C 1,C 0,C 18) 5.6925 0.021262 + 53. D(H 5,C 1,C 0,C 13) 2.3579 0.021262 + 54. D(H 5,C 1,C 0,C 18) -170.4549 0.021262 + 55. D(C 3,C 2,C 1,H 5) -168.0692 0.024597 + 56. D(C 3,C 2,C 1,C 0) 15.5940 0.024597 + 57. D(H 6,C 2,C 1,H 5) 3.5471 0.024597 + 58. D(H 6,C 2,C 1,C 0) -172.7897 0.024597 + 59. D(C 4,C 3,C 2,H 6) 159.5780 0.021053 + 60. D(C 4,C 3,C 2,C 1) -29.7584 0.021053 + 61. D(C 8,C 3,C 2,H 6) 36.1144 0.021053 + 62. D(C 8,C 3,C 2,C 1) -153.2220 0.021053 + 63. D(H 7,C 4,C 3,C 2) -154.1344 0.021262 + 64. D(H 7,C 4,C 3,C 8) -44.5932 0.021262 + 65. D(C 18,C 4,C 3,C 2) 28.4137 0.021262 + 66. D(C 18,C 4,C 3,C 8) 137.9549 0.021262 + 67. D(C 9,C 8,C 3,C 2) 0.0005 0.012116 C + 68. D(C 9,C 8,C 3,C 4) -106.3917 0.012116 + 69. D(H 11,C 8,C 3,C 2) -91.9690 0.012116 + 70. D(H 11,C 8,C 3,C 4) 161.6388 0.012116 + 71. D(H 10,C 9,C 8,C 3) 38.1547 0.038850 + 72. D(H 10,C 9,C 8,H 11) 158.4591 0.038850 + 73. D(H 12,C 9,C 8,C 3) -141.8453 0.038850 + 74. D(H 12,C 9,C 8,H 11) -21.5409 0.038850 + 75. D(H 14,C 13,C 0,C 1) -175.1328 0.012116 + 76. D(H 14,C 13,C 0,C 18) -2.7113 0.012116 + 77. D(C 15,C 13,C 0,C 1) 4.8672 0.012116 + 78. D(C 15,C 13,C 0,C 18) 177.2887 0.012116 + 79. D(H 16,C 15,C 13,C 0) -0.0000 0.038850 + 80. D(H 16,C 15,C 13,H 14) 180.0000 0.038850 + 81. D(H 17,C 15,C 13,C 0) 180.0000 0.038850 + 82. D(H 17,C 15,C 13,H 14) -0.0000 0.038850 + 83. D(C 4,C 18,C 0,C 1) -7.4416 0.021053 + 84. D(H 19,C 18,C 4,C 3) 171.1786 0.024597 + 85. D(H 19,C 18,C 0,C 1) 166.0921 0.021053 + 86. D(H 19,C 18,C 0,C 13) -6.6064 0.021053 + 87. D(C 0,C 18,C 4,C 3) -15.0129 0.024597 + 88. D(C 4,C 18,C 0,C 13) 179.8600 0.021053 + 89. D(C 0,C 18,C 4,H 7) 167.5395 0.024597 + 90. D(H 19,C 18,C 4,H 7) -6.2690 0.024597 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.421693 -1.257527 -0.337636 + C -0.617402 -0.368284 0.247416 + C -0.654089 0.989325 -0.247483 + C 0.074986 1.670666 -1.667393 + C 1.272537 0.731738 -1.734575 + H -1.404228 -0.712792 1.185020 + H -1.454310 1.623590 0.426421 + H 2.212724 1.172893 -2.274015 + C 0.270421 3.185972 -1.271103 + C -0.891808 2.645324 1.310475 + H -1.138952 1.471517 2.874396 + H -0.605305 4.017905 -1.535666 + H -1.651392 3.367524 1.966717 + C 0.570068 -2.705008 0.140184 + H 1.508409 -3.210835 -0.379492 + C -0.312824 -3.408554 1.112153 + H -1.265049 -2.965675 1.668362 + H -0.113302 -4.470194 1.392353 + C 1.411252 -0.617904 -1.285515 + H 2.366570 -1.159680 -1.590618 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.796885 -2.376381 -0.638040 + 1 C 6.0000 0 12.011 -1.166722 -0.695956 0.467548 + 2 C 6.0000 0 12.011 -1.236049 1.869553 -0.467675 + 3 C 6.0000 0 12.011 0.141702 3.157101 -3.150915 + 4 C 6.0000 0 12.011 2.404747 1.382784 -3.277872 + 5 H 1.0000 0 1.008 -2.653606 -1.346981 2.239363 + 6 H 1.0000 0 1.008 -2.748247 3.068141 0.805819 + 7 H 1.0000 0 1.008 4.181442 2.216447 -4.297266 + 8 C 6.0000 0 12.011 0.511021 6.020614 -2.402037 + 9 C 6.0000 0 12.011 -1.685274 4.998939 2.476440 + 10 H 1.0000 0 1.008 -2.152307 2.780765 5.431821 + 11 H 1.0000 0 1.008 -1.143860 7.592740 -2.901989 + 12 H 1.0000 0 1.008 -3.120679 6.363698 3.716557 + 13 C 6.0000 0 12.011 1.077273 -5.111725 0.264910 + 14 H 1.0000 0 1.008 2.850479 -6.067599 -0.717136 + 15 C 6.0000 0 12.011 -0.591151 -6.441234 2.101665 + 16 H 1.0000 0 1.008 -2.390597 -5.604314 3.152747 + 17 H 1.0000 0 1.008 -0.214110 -8.447442 2.631167 + 18 C 6.0000 0 12.011 2.666881 -1.167670 -2.429272 + 19 H 1.0000 0 1.008 4.472170 -2.191478 -3.005832 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.421151738908 0.00000000 0.00000000 + C 2 1 0 1.402174744923 120.85708903 0.00000000 + C 3 2 1 1.422446401837 121.35393700 0.00000000 + C 4 3 2 1.421151738908 117.78897398 0.00000000 + H 2 1 3 1.097627854102 119.76454566 180.00000000 + H 3 2 1 1.098664341462 119.62878683 180.00000000 + H 5 4 3 1.097627854102 119.76454566 180.00000000 + C 4 3 2 1.497606988298 119.17176843 180.00000000 + C 9 4 3 1.344262260498 126.59339485 180.00000000 + H 10 9 4 1.095994881238 122.64703918 0.00000000 + H 9 4 3 1.100402542391 114.43336299 0.00000000 + H 10 9 4 1.096230705874 121.22825614 180.00000085 + C 1 2 3 1.497606988298 123.03925759 180.00000000 + H 14 1 2 1.100402542391 114.43336299 180.00000000 + C 14 1 2 1.344262260498 126.59339485 0.00000000 + H 16 14 1 1.095994881238 122.64703918 0.00000000 + H 16 14 1 1.096230705874 121.22825614 180.00000085 + C 5 4 3 1.402174744923 120.85708903 0.00000000 + H 19 5 4 1.098664341462 119.62878683 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.685587581281 0.00000000 0.00000000 + C 2 1 0 2.649726259805 120.85708903 0.00000000 + C 3 2 1 2.688034139654 121.35393700 0.00000000 + C 4 3 2 2.685587581281 117.78897398 0.00000000 + H 2 1 3 2.074216041216 119.76454566 180.00000000 + H 3 2 1 2.076174718468 119.62878683 180.00000000 + H 5 4 3 2.074216041216 119.76454566 180.00000000 + C 4 3 2 2.830067064130 119.17176843 180.00000000 + C 9 4 3 2.540287524508 126.59339485 180.00000000 + H 10 9 4 2.071130169719 122.64703918 0.00000000 + H 9 4 3 2.079459442189 114.43336299 0.00000000 + H 10 9 4 2.071575813696 121.22825614 180.00000085 + C 1 2 3 2.830067064130 123.03925759 180.00000000 + H 14 1 2 2.079459442189 114.43336299 180.00000000 + C 14 1 2 2.540287524508 126.59339485 0.00000000 + H 16 14 1 2.071130169719 122.64703918 0.00000000 + H 16 14 1 2.071575813696 121.22825614 180.00000085 + C 5 4 3 2.649726259805 120.85708903 0.00000000 + H 19 5 4 2.076174718468 119.62878683 180.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 419.0894865818 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.239e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22701 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22701 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1135 +Average number of shells per batch ... 27.26 (68.14%) +Average number of basis functions per batch ... 44.65 (74.42%) +Average number of large shells per batch ... 19.82 (72.70%) +Average number of large basis fcns per batch ... 33.37 (74.72%) +Maximum spatial batch extension ... 22.34, 20.81, 20.86 au +Average spatial batch extension ... 4.14, 3.77, 4.29 au + +Time for grid setup = 0.180 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.4 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -378.722225349146 Eh + Energy Change : -378.722225349146 Eh + MAX-DP : 0.062547718872 + RMS-DP : 0.003763740464 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -378.772410670101 Eh + Energy Change : -0.050185320955 Eh + MAX-DP : 0.060228325372 + RMS-DP : 0.003434110950 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -378.809116682306 Eh + Energy Change : -0.036706012205 Eh + MAX-DP : 0.144829891220 + RMS-DP : 0.008596666410 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.048546282878 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -378.818635853984 Eh + Energy Change : -0.009519171678 Eh + MAX-DP : 0.029263034822 + RMS-DP : 0.002199625167 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.020258973470 + DIIS coefficients: + 0.05323 0.94677 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -378.930333623996 Eh + Energy Change : -0.111697770012 Eh + MAX-DP : 0.015951880300 + RMS-DP : 0.001428061815 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.012399392663 + DIIS coefficients: + -0.04356 -0.17317 1.21673 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -378.880703414205 Eh + Energy Change : 0.049630209791 Eh + MAX-DP : 0.015613046781 + RMS-DP : 0.001297062735 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.008307827012 + DIIS coefficients: + -0.00952 -0.20931 -0.47436 1.69319 + + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -378.899859242442 Eh + Energy Change : -0.019155828237 Eh + MAX-DP : 0.010119530887 + RMS-DP : 0.000838999235 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004365314951 + DIIS coefficients: + 0.00393 -0.00082 -0.29028 -0.15590 1.44307 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -378.910943968063 Eh + Energy Change : -0.011084725621 Eh + MAX-DP : 0.008001946359 + RMS-DP : 0.000557820170 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.002312997136 + DIIS coefficients: + 1.59299 0.03182 0.03648 -0.29171 -0.36957 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -378.906457177829 Eh + Energy Change : 0.004486790234 Eh + MAX-DP : 0.005856859647 + RMS-DP : 0.000410087462 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.001569105835 + DIIS coefficients: + -0.43388 1.72958 0.03779 0.07287 -0.40635 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -378.909406376550 Eh + Energy Change : -0.002949198721 Eh + MAX-DP : 0.004701456355 + RMS-DP : 0.000327685732 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.001303444825 + DIIS coefficients: + -0.29369 -0.62530 1.88371 0.04300 -0.00773 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -378.908336948588 Eh + Energy Change : 0.001069427961 Eh + MAX-DP : 0.003100177301 + RMS-DP : 0.000203632552 + Orbital gradient : 0.002237883411 + Orbital Rotation : 0.002237883411 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -378.908182764645 Eh + Energy Change : 0.000154183944 Eh + MAX-DP : 0.001655469066 + RMS-DP : 0.000097867930 + Orbital gradient : 0.000705932587 + Orbital Rotation : 0.002211978333 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 12 ! + ---------------------------- + Total Energy : -378.908189609430 Eh + Energy Change : -0.000006844786 Eh + MAX-DP : 0.003762240997 + RMS-DP : 0.000202452357 + Orbital gradient : 0.000259850765 + Orbital Rotation : 0.003536111137 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 13 ! + ---------------------------- + Total Energy : -378.908197852488 Eh + Energy Change : -0.000008243058 Eh + MAX-DP : 0.002125872415 + RMS-DP : 0.000089976414 + Orbital gradient : 0.000164941967 + Orbital Rotation : 0.001012057580 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 14 ! + ---------------------------- + Total Energy : -378.908200060493 Eh + Energy Change : -0.000002208005 Eh + MAX-DP : 0.001421296967 + RMS-DP : 0.000054811322 + Orbital gradient : 0.000147455606 + Orbital Rotation : 0.000540655930 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 15 ! + ---------------------------- + Total Energy : -378.908200859069 Eh + Energy Change : -0.000000798577 Eh + MAX-DP : 0.000291203965 + RMS-DP : 0.000016276220 + Orbital gradient : 0.000038571752 + Orbital Rotation : 0.000198497332 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 16 ! + ---------------------------- + Total Energy : -378.908200985221 Eh + Energy Change : -0.000000126151 Eh + MAX-DP : 0.000144610707 + RMS-DP : 0.000010767315 + Orbital gradient : 0.000024217081 + Orbital Rotation : 0.000130651122 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 17 ! + ---------------------------- + Total Energy : -378.908201033955 Eh + Energy Change : -0.000000048734 Eh + MAX-DP : 0.000109750993 + RMS-DP : 0.000006903269 + Orbital gradient : 0.000012523711 + Orbital Rotation : 0.000051198434 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 18 ! + ---------------------------- + Total Energy : -378.908201051517 Eh + Energy Change : -0.000000017562 Eh + MAX-DP : 0.000060437581 + RMS-DP : 0.000003347842 + Orbital gradient : 0.000007180490 + Orbital Rotation : 0.000041226398 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 19 ! + ---------------------------- + Total Energy : -378.908201055177 Eh + Energy Change : -0.000000003660 Eh + MAX-DP : 0.000019252691 + RMS-DP : 0.000001398093 + Orbital gradient : 0.000003617686 + Orbital Rotation : 0.000018055987 + Actual Damping : 0.0000 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -378.90820106 Eh -10310.61633 eV + +Components: +Nuclear Repulsion : 419.08948658 Eh 11404.00470 eV +Electronic Energy : -797.99768764 Eh -21714.62103 eV +One Electron Energy: -1347.07418605 Eh -36655.75214 eV +Two Electron Energy: 549.07649841 Eh 14941.13111 eV + +Virial components: +Potential Energy : -755.09054017 Eh -20547.05819 eV +Kinetic Energy : 376.18233912 Eh 10236.44186 eV 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3C 2s 0.048315 -0.187597 0.155068 -0.512847 0.243174 0.211846 + 3C 1pz 0.082488 -0.278919 0.031887 -0.158664 -0.097121 0.206157 + 3C 1px -0.032510 0.113108 0.185113 -0.419774 0.380644 -0.122217 + 3C 1py -0.063379 -0.044198 -0.369659 -0.006016 -0.058078 0.791330 + 4C 1s -0.008953 0.071075 0.097435 -0.127095 0.055936 -0.039609 + 4C 2s 0.057825 -0.422580 -0.565159 0.780903 -0.345167 0.246780 + 4C 1pz -0.050525 0.296138 0.051979 0.072078 0.095641 -0.085787 + 4C 1px 0.080507 -0.373909 0.011734 -0.062493 0.122403 -0.285808 + 4C 1py 0.017171 -0.247515 -0.103698 -0.039009 -0.307699 0.028130 + 5H 1s -0.034131 -0.149644 0.197439 0.027198 -0.254028 0.065438 + 6H 1s -0.160470 -0.150011 0.547364 0.324465 0.465192 0.342386 + 7H 1s -0.100331 0.672742 0.339681 -0.267686 0.183873 0.043343 + 8C 1s -0.004229 0.009283 -0.032013 0.013691 -0.007591 0.058072 + 8C 2s 0.022871 -0.052918 0.178504 -0.080779 0.043604 -0.341461 + 8C 1pz -0.029738 0.097097 -0.053557 0.042637 0.021340 0.129122 + 8C 1px -0.006656 0.106449 -0.139381 0.342140 -0.166328 0.028092 + 8C 1py -0.007071 -0.340841 -0.121701 -0.586883 0.171841 0.663983 + 9C 1s 0.002021 -0.006521 0.021482 0.011597 0.020888 0.015884 + 9C 2s -0.012874 0.038617 -0.120688 -0.063964 -0.119485 -0.094843 + 9C 1pz -0.126080 -0.041325 0.169470 0.120901 0.124937 0.047142 + 9C 1px 0.006867 -0.053779 0.139159 0.062685 0.122298 0.110395 + 9C 1py -0.119602 -0.055068 0.209580 0.135693 0.129962 0.066470 + 10H 1s 0.005199 0.003415 -0.000288 0.003080 0.007776 0.000964 + 11H 1s -0.014651 0.291192 -0.098401 0.525244 -0.184530 -0.161218 + 12H 1s 0.123225 0.000590 -0.055013 -0.059724 -0.007563 0.036426 + 13C 1s 0.104858 0.065559 0.020139 0.009965 0.041270 0.037392 + 13C 2s -0.622398 -0.379430 -0.117092 -0.066171 -0.259926 -0.230227 + 13C 1pz 0.348402 -0.003005 -0.050335 -0.022226 -0.065296 -0.015472 + 13C 1px -0.372719 0.122031 0.106289 0.002556 0.022743 -0.020707 + 13C 1py -0.148468 -0.244236 -0.024301 0.080246 0.113052 0.124994 + 14H 1s 0.636908 -0.010603 -0.017802 0.021438 0.087303 0.137769 + 15C 1s 0.108974 -0.044578 -0.044258 0.020064 0.045197 -0.029243 + 15C 2s -0.660237 0.267841 0.267040 -0.123552 -0.287254 0.184212 + 15C 1pz -0.240249 -0.063180 0.010083 -0.127992 -0.325343 -0.100051 + 15C 1px 0.268802 0.218697 0.006137 0.081978 0.202245 0.259223 + 15C 1py 0.080297 -0.248855 -0.059198 0.144729 0.414062 -0.264079 + 16H 1s 0.564589 0.154591 -0.123747 0.098198 0.250603 0.198275 + 17H 1s 0.407227 -0.405148 -0.193760 0.200574 0.514413 -0.326690 + 18C 1s -0.045638 0.037259 -0.125235 0.044109 0.084002 -0.017364 + 18C 2s 0.276497 -0.230693 0.745019 -0.266968 -0.521717 0.105483 + 18C 1pz 0.036820 0.075273 -0.029193 0.183238 -0.164616 0.280344 + 18C 1px 0.077499 -0.252503 0.275140 -0.028902 0.035457 -0.240074 + 18C 1py -0.160639 0.152571 -0.204058 -0.381483 0.255662 -0.064376 + 19H 1s -0.294019 0.391307 -0.704511 0.032275 0.262386 0.148717 + 54 55 56 57 58 59 + 0.76473 0.78871 0.84796 0.86565 0.94306 0.96092 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.037839 0.058693 0.052063 0.051991 0.031922 -0.003426 + 0C 2s -0.241251 -0.365899 -0.336594 -0.343310 -0.217464 0.018017 + 0C 1pz -0.101651 -0.122942 0.075133 -0.257372 0.370405 -0.301314 + 0C 1px 0.128651 0.052135 -0.137449 0.302276 -0.118159 0.577628 + 0C 1py -0.115607 0.209559 0.073864 -0.019951 -0.725587 -0.405888 + 1C 1s -0.033975 -0.067884 0.060734 0.004748 -0.060255 -0.030639 + 1C 2s 0.223459 0.431497 -0.406620 -0.036191 0.410111 0.207473 + 1C 1pz -0.370532 -0.160233 0.168270 -0.107205 -0.407277 -0.182337 + 1C 1px 0.381769 0.042982 0.034216 0.337643 0.261414 0.336463 + 1C 1py 0.068314 0.293412 -0.542361 -0.512266 0.420613 -0.399108 + 2C 1s -0.017269 0.045066 -0.058464 -0.048906 0.054484 -0.015739 + 2C 2s 0.101554 -0.292776 0.396800 0.330119 -0.375651 0.112296 + 2C 1pz 0.253192 -0.103834 0.356607 0.349457 -0.075150 0.183268 + 2C 1px -0.433429 -0.035135 -0.111978 -0.293177 -0.092086 -0.091889 + 2C 1py 0.406408 0.437168 -0.506252 -0.201311 0.450493 -0.114919 + 3C 1s -0.002738 0.018515 -0.034740 -0.072665 -0.025494 0.022179 + 3C 2s 0.006811 -0.108401 0.206414 0.444740 0.162244 -0.152306 + 3C 1pz 0.068361 -0.086262 0.181419 0.101156 -0.010863 0.112766 + 3C 1px -0.070991 0.053913 -0.007110 0.297826 0.205531 -0.271318 + 3C 1py 0.116601 -0.351057 -0.227439 -0.148046 -0.302075 0.009074 + 4C 1s 0.012235 0.028215 0.025306 -0.020466 0.019851 0.053370 + 4C 2s -0.079552 -0.185553 -0.168624 0.147792 -0.134698 -0.386062 + 4C 1pz 0.189156 -0.077279 -0.276618 0.121979 -0.130809 -0.185786 + 4C 1px -0.406735 0.190036 0.382903 0.328681 0.421896 -0.231916 + 4C 1py -0.096004 0.182842 0.259329 -0.683323 -0.063883 0.718510 + 5H 1s 0.275163 -0.026470 -0.039745 0.113755 0.215124 0.078321 + 6H 1s -0.672502 -0.034925 -0.161650 -0.353110 -0.042875 -0.092291 + 7H 1s 0.385509 -0.120742 -0.314038 -0.012759 -0.193596 0.007905 + 8C 1s 0.012048 -0.025279 -0.009920 0.002539 -0.012207 -0.003012 + 8C 2s -0.067529 0.154510 0.055743 -0.019069 0.078643 0.019301 + 8C 1pz -0.001330 -0.074073 -0.039438 0.001854 -0.049109 -0.023150 + 8C 1px 0.038479 -0.020601 -0.034962 -0.074553 -0.050127 0.038299 + 8C 1py 0.084879 -0.243724 -0.025792 0.121638 -0.061276 -0.049892 + 9C 1s -0.029439 -0.001185 -0.007208 -0.014863 -0.001035 -0.003540 + 9C 2s 0.170932 0.008442 0.041995 0.087345 0.006658 0.021480 + 9C 1pz -0.126062 0.026694 -0.058481 -0.077612 0.014935 -0.016056 + 9C 1px -0.165783 -0.015974 -0.034575 -0.075193 -0.008959 -0.019481 + 9C 1py -0.161117 0.002529 -0.030562 -0.071835 -0.006537 -0.010866 + 10H 1s -0.008146 -0.003220 0.007492 0.002871 -0.007910 0.002095 + 11H 1s 0.006152 0.035871 -0.027615 -0.073108 -0.024778 0.024439 + 12H 1s -0.014149 -0.019808 0.004634 -0.002196 -0.006720 -0.004263 + 13C 1s 0.036877 0.014095 0.019399 -0.038998 0.031459 0.005358 + 13C 2s -0.236301 -0.094450 -0.129462 0.250568 -0.205791 -0.032570 + 13C 1pz -0.283569 -0.049959 -0.434564 0.275384 0.101851 0.332606 + 13C 1px 0.287348 -0.267979 0.403788 -0.379237 0.106223 -0.289595 + 13C 1py 0.181956 0.629168 0.292228 0.055610 -0.439154 -0.254111 + 14H 1s -0.105437 0.388917 -0.217000 0.188722 -0.098013 0.171787 + 15C 1s -0.018887 -0.033371 -0.038877 0.020306 0.006513 0.026520 + 15C 2s 0.112968 0.218816 0.252128 -0.124976 -0.049057 -0.178654 + 15C 1pz -0.336369 -0.146927 -0.355992 0.256105 0.061585 0.210482 + 15C 1px 0.237284 0.483364 0.336278 -0.149413 -0.164390 -0.211770 + 15C 1py 0.358762 -0.554642 0.234060 -0.349176 0.156933 -0.118551 + 16H 1s 0.077957 0.422315 0.134950 -0.033500 -0.141044 -0.089858 + 17H 1s 0.263768 -0.564263 0.087901 -0.224917 0.132024 -0.024335 + 18C 1s -0.022752 -0.025361 -0.030900 0.084800 -0.026470 -0.038619 + 18C 2s 0.137324 0.160696 0.199145 -0.573341 0.164016 0.278934 + 18C 1pz -0.069066 -0.059701 0.140859 0.175106 0.358137 -0.327537 + 18C 1px 0.278416 -0.064038 -0.430379 -0.054690 -0.630940 0.032671 + 18C 1py -0.123235 0.166684 0.277953 -0.378577 0.036675 0.802254 + 19H 1s -0.313213 0.004342 0.319292 0.136097 0.377435 0.088701 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.030360 + 1 C : -0.059905 + 2 C : 0.028902 + 3 C : -0.056030 + 4 C : -0.019850 + 5 H : 0.058525 + 6 H : 0.013273 + 7 H : 0.051252 + 8 C : 0.041444 + 9 C : 0.025139 + 10 H : -0.151584 + 11 H : 0.014731 + 12 H : 0.004284 + 13 C : -0.043827 + 14 H : 0.053150 + 15 C : -0.087333 + 16 H : 0.057506 + 17 H : 0.061238 + 18 C : -0.077088 + 19 H : 0.055812 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.195557 s : 3.195557 + pz : 0.916342 p : 2.774082 + px : 0.928092 + py : 0.929648 + 1 C s : 3.191619 s : 3.191619 + pz : 0.993691 p : 2.868286 + px : 0.979892 + py : 0.894703 + 2 C s : 3.290229 s : 3.290229 + pz : 0.863794 p : 2.680869 + px : 0.923385 + py : 0.893690 + 3 C s : 3.340532 s : 3.340532 + pz : 0.911133 p : 2.715498 + px : 0.904531 + py : 0.899834 + 4 C s : 3.200478 s : 3.200478 + pz : 0.950655 p : 2.819372 + px : 0.893044 + py : 0.975673 + 5 H s : 0.941475 s : 0.941475 + 6 H s : 0.986727 s : 0.986727 + 7 H s : 0.948748 s : 0.948748 + 8 C s : 3.634065 s : 3.634065 + pz : 0.355401 p : 2.324491 + px : 1.124738 + py : 0.844351 + 9 C s : 3.799977 s : 3.799977 + pz : 0.723753 p : 2.174884 + px : 0.738050 + py : 0.713081 + 10 H s : 1.151584 s : 1.151584 + 11 H s : 0.985269 s : 0.985269 + 12 H s : 0.995716 s : 0.995716 + 13 C s : 3.201330 s : 3.201330 + pz : 0.968237 p : 2.842497 + px : 0.961884 + py : 0.912376 + 14 H s : 0.946850 s : 0.946850 + 15 C s : 3.217261 s : 3.217261 + pz : 0.951685 p : 2.870072 + px : 0.953110 + py : 0.965278 + 16 H s : 0.942494 s : 0.942494 + 17 H s : 0.938762 s : 0.938762 + 18 C s : 3.164866 s : 3.164866 + pz : 1.012896 p : 2.912222 + px : 0.963443 + py : 0.935883 + 19 H s : 0.944188 s : 0.944188 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.8954 B( 0-C , 2-C ) : -0.0565 B( 0-C , 13-C ) : 0.7897 +B( 0-C , 14-H ) : -0.0524 B( 0-C , 18-C ) : 0.9198 B( 1-C , 2-C ) : 0.9883 +B( 1-C , 5-H ) : 0.6979 B( 1-C , 6-H ) : -0.0571 B( 2-C , 3-C ) : 0.6511 +B( 2-C , 6-H ) : 0.6183 B( 2-C , 9-C ) : -0.0654 B( 3-C , 4-C ) : 0.8513 +B( 3-C , 8-C ) : 0.6578 B( 4-C , 7-H ) : 0.7306 B( 4-C , 18-C ) : 0.9890 +B( 4-C , 19-H ) : -0.0508 B( 7-H , 18-C ) : -0.0507 B( 8-C , 11-H ) : 0.6113 +B( 9-C , 10-H ) : 0.2858 B( 9-C , 12-H ) : 0.5470 B( 13-C , 14-H ) : 0.7303 +B( 13-C , 15-C ) : 1.0526 B( 15-C , 16-H ) : 0.7301 B( 15-C , 17-H ) : 0.7584 +B( 18-C , 19-H ) : 0.7599 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.046832 + 1 C : -0.049388 + 2 C : 0.055867 + 3 C : -0.063979 + 4 C : 0.016823 + 5 H : 0.036049 + 6 H : 0.016509 + 7 H : 0.023340 + 8 C : 0.048385 + 9 C : 0.034658 + 10 H : -0.152087 + 11 H : -0.003745 + 12 H : -0.011558 + 13 C : -0.019550 + 14 H : 0.026408 + 15 C : -0.033435 + 16 H : 0.032261 + 17 H : 0.030821 + 18 C : -0.061649 + 19 H : 0.027439 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.093939 s : 3.093939 + pz : 0.934721 p : 2.859229 + px : 0.956113 + py : 0.968395 + 1 C s : 3.090317 s : 3.090317 + pz : 1.007974 p : 2.959071 + px : 0.999832 + py : 0.951266 + 2 C s : 3.189918 s : 3.189918 + pz : 0.884042 p : 2.754215 + px : 0.937854 + py : 0.932319 + 3 C s : 3.249862 s : 3.249862 + pz : 0.933525 p : 2.814118 + px : 0.941459 + py : 0.939134 + 4 C s : 3.087799 s : 3.087799 + pz : 0.957727 p : 2.895378 + px : 0.924097 + py : 1.013553 + 5 H s : 0.963951 s : 0.963951 + 6 H s : 0.983491 s : 0.983491 + 7 H s : 0.976660 s : 0.976660 + 8 C s : 3.555547 s : 3.555547 + pz : 0.364950 p : 2.396068 + px : 1.141798 + py : 0.889320 + 9 C s : 3.740879 s : 3.740879 + pz : 0.736561 p : 2.224463 + px : 0.756749 + py : 0.731153 + 10 H s : 1.152087 s : 1.152087 + 11 H s : 1.003745 s : 1.003745 + 12 H s : 1.011558 s : 1.011558 + 13 C s : 3.095896 s : 3.095896 + pz : 0.986316 p : 2.923654 + px : 0.982563 + py : 0.954775 + 14 H s : 0.973592 s : 0.973592 + 15 C s : 3.095278 s : 3.095278 + pz : 0.969968 p : 2.938157 + px : 0.975022 + py : 0.993166 + 16 H s : 0.967739 s : 0.967739 + 17 H s : 0.969179 s : 0.969179 + 18 C s : 3.058096 s : 3.058096 + pz : 1.029898 p : 3.003553 + px : 0.989695 + py : 0.983959 + 19 H s : 0.972561 s : 0.972561 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3098 B( 0-C , 3-C ) : 0.1250 B( 0-C , 13-C ) : 1.0874 +B( 0-C , 18-C ) : 1.3746 B( 1-C , 2-C ) : 1.5643 B( 1-C , 4-C ) : 0.0598 +B( 1-C , 5-H ) : 0.9648 B( 2-C , 3-C ) : 1.1434 B( 2-C , 6-H ) : 0.7816 +B( 2-C , 8-C ) : 0.0894 B( 2-C , 9-C ) : 0.1919 B( 2-C , 18-C ) : 0.0888 +B( 3-C , 4-C ) : 1.3698 B( 3-C , 8-C ) : 1.0679 B( 4-C , 7-H ) : 0.9740 +B( 4-C , 18-C ) : 1.4676 B( 6-H , 9-C ) : 0.1959 B( 8-C , 11-H ) : 0.9765 +B( 9-C , 10-H ) : 0.9603 B( 9-C , 12-H ) : 0.9908 B( 13-C , 14-H ) : 0.9764 +B( 13-C , 15-C ) : 1.8946 B( 15-C , 16-H ) : 0.9835 B( 15-C , 17-H ) : 0.9877 +B( 18-C , 19-H ) : 0.9771 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.06856 -11.06422 -11.04801 -11.04588 -11.04112 -11.03758 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 99.9 0.0 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 0.0 99.9 + 2 C s 0.0 99.9 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 99.9 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.9 0.0 0.0 +15 C s 0.0 0.0 0.0 0.0 99.9 0.0 + + 6 7 8 9 10 11 + -11.02959 -11.02844 -11.01894 -11.01641 -1.04787 -0.96763 + 2.00000 2.00000 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0.0 0.0 0.0 0.0 0.0 0.9 +18 C pz 0.0 1.1 3.7 6.1 3.6 8.6 +18 C px 0.0 0.5 1.3 2.2 1.5 4.3 +18 C py 0.0 0.2 0.5 1.3 0.6 3.0 +19 H s 0.0 0.0 0.0 0.0 0.0 0.6 + + 42 43 44 45 46 47 + 0.46565 0.49520 0.51918 0.53188 0.55310 0.58143 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 2.3 0.1 15.9 0.4 + 0 C pz 0.2 0.9 0.0 0.1 0.0 0.3 + 0 C px 0.1 0.1 0.3 1.1 2.9 0.0 + 0 C py 1.2 1.4 0.2 4.6 0.4 0.0 + 1 C s 10.4 3.6 0.1 3.3 2.8 0.4 + 1 C pz 4.2 2.6 1.2 1.1 2.0 0.1 + 1 C px 3.6 0.0 0.0 0.0 0.0 0.4 + 1 C py 0.1 0.1 1.1 2.4 0.9 0.0 + 2 C s 5.4 0.4 5.1 2.9 0.5 0.4 + 2 C pz 5.0 1.4 3.7 1.6 0.6 1.4 + 2 C px 0.9 0.2 0.3 0.1 0.0 0.1 + 2 C py 0.0 0.3 0.1 0.4 0.3 0.3 + 3 C s 0.3 4.8 3.4 4.1 0.3 0.0 + 3 C pz 14.3 0.1 7.5 3.5 0.6 0.0 + 3 C px 5.7 6.7 1.1 0.0 0.4 0.1 + 3 C py 3.4 2.7 0.8 0.0 0.2 0.1 + 4 C s 0.4 0.8 0.2 4.9 3.3 0.0 + 4 C pz 0.3 2.3 0.1 0.0 0.0 0.0 + 4 C px 1.8 5.9 0.0 0.4 2.0 0.0 + 4 C py 0.8 0.1 0.4 0.5 0.2 0.0 + 5 H s 22.3 5.4 0.6 4.1 5.2 0.0 + 6 H s 0.0 1.0 1.0 1.2 0.3 0.0 + 7 H s 1.0 4.2 0.1 4.7 4.7 0.0 + 8 C s 0.4 10.2 1.0 4.8 0.0 0.0 + 8 C pz 6.3 4.1 0.3 0.3 0.1 0.0 + 8 C px 0.3 6.6 2.5 6.6 0.0 0.1 + 8 C py 0.0 0.0 0.0 0.5 0.1 0.3 + 9 C s 0.0 0.3 0.1 0.1 0.1 7.5 + 9 C pz 0.1 0.0 0.1 0.1 0.0 12.6 + 9 C px 0.0 0.9 0.5 0.4 0.2 13.2 + 9 C py 0.2 0.1 0.4 0.4 0.0 15.7 +10 H s 0.1 0.0 0.0 0.0 0.0 0.0 +11 H s 0.4 16.8 2.4 11.7 0.0 0.3 +12 H s 0.0 0.5 0.0 0.0 0.1 44.8 +13 C s 1.6 0.5 6.3 0.1 15.0 0.2 +13 C pz 0.1 0.0 0.1 0.0 0.5 0.0 +13 C px 0.1 0.8 1.8 3.3 0.8 0.1 +13 C py 0.0 0.4 6.1 6.4 0.9 0.1 +14 H s 0.8 0.1 15.1 7.4 1.4 0.2 +15 C s 2.3 1.0 7.0 0.1 13.5 0.2 +15 C pz 0.0 0.0 0.1 0.2 0.4 0.0 +15 C px 0.4 0.0 2.9 1.7 0.9 0.1 +15 C py 0.2 0.0 5.0 2.5 0.1 0.0 +16 H s 2.0 0.2 16.2 4.4 2.6 0.2 +17 H s 0.4 0.6 0.3 2.4 5.5 0.0 +18 C s 0.0 2.5 0.9 0.1 7.9 0.0 +18 C pz 2.3 0.1 0.5 0.1 3.5 0.0 +18 C px 0.1 2.5 0.7 1.3 2.8 0.0 +18 C py 0.4 0.1 0.1 1.5 0.0 0.0 +19 H s 0.0 6.3 0.0 2.5 0.0 0.1 + + 48 49 50 51 52 53 + 0.61060 0.61904 0.63583 0.66599 0.70155 0.72144 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 3.1 2.1 2.0 4.2 0.1 3.5 + 0 C pz 2.9 1.3 0.3 0.5 4.8 0.4 + 0 C px 1.6 0.1 0.1 1.4 8.8 0.2 + 0 C py 2.7 4.1 3.1 1.8 0.0 3.9 + 1 C s 2.6 0.4 0.4 1.2 5.9 0.3 + 1 C pz 0.6 1.8 0.9 0.9 0.1 0.5 + 1 C px 0.7 0.7 2.8 2.9 0.0 1.6 + 1 C py 0.0 1.0 2.1 3.4 0.6 0.2 + 2 C s 0.4 3.2 0.6 0.0 1.2 0.6 + 2 C pz 0.6 0.2 0.0 0.1 2.9 0.7 + 2 C px 0.1 0.0 1.3 1.3 1.7 0.5 + 2 C py 1.4 0.4 5.4 0.6 0.0 1.1 + 3 C s 0.1 1.0 0.5 6.1 1.3 1.1 + 3 C pz 0.4 3.8 0.1 1.1 0.5 1.8 + 3 C px 0.1 0.6 1.4 7.5 6.4 0.6 + 3 C py 0.2 0.1 6.0 0.0 0.1 26.7 + 4 C s 0.1 4.7 7.1 13.9 3.2 1.6 + 4 C pz 0.1 4.0 0.2 0.2 0.3 0.4 + 4 C px 0.3 6.0 0.0 0.2 0.6 3.8 + 4 C py 0.0 2.6 0.7 0.0 3.4 0.0 + 5 H s 0.1 1.0 1.6 0.1 2.2 0.2 + 6 H s 0.9 0.7 10.6 3.7 7.1 3.8 + 7 H s 0.4 17.6 4.0 2.2 1.1 0.1 + 8 C s 0.0 0.1 0.9 0.2 0.1 2.9 + 8 C pz 0.1 0.6 0.1 0.1 0.0 0.7 + 8 C px 0.0 0.5 0.9 5.3 1.3 0.0 + 8 C py 0.0 5.6 0.8 15.5 1.2 19.8 + 9 C s 0.0 0.0 0.3 0.1 0.3 0.2 + 9 C pz 0.8 0.1 1.5 0.7 0.8 0.1 + 9 C px 0.0 0.2 1.1 0.2 0.8 0.6 + 9 C py 0.7 0.2 2.3 0.9 0.8 0.2 +11 H s 0.0 3.5 0.4 11.0 1.3 1.1 +12 H s 0.6 0.0 0.1 0.1 0.0 0.0 +13 C s 10.1 3.5 0.4 0.2 1.7 1.3 +13 C pz 5.0 0.0 0.1 0.0 0.2 0.0 +13 C px 5.9 0.7 0.5 0.0 0.0 0.0 +13 C py 0.8 2.8 0.1 0.2 0.6 0.5 +14 H s 15.4 0.0 0.0 0.0 0.2 0.6 +15 C s 11.4 1.6 1.7 0.3 1.8 0.7 +15 C pz 2.3 0.2 0.0 0.7 4.2 0.4 +15 C px 3.0 2.0 0.0 0.3 1.6 2.6 +15 C py 0.2 2.8 0.1 0.8 6.7 2.8 +16 H s 12.0 1.1 0.5 0.3 2.2 1.6 +17 H s 5.6 6.0 1.3 1.4 9.1 3.6 +18 C s 2.1 1.3 12.4 1.5 6.8 0.3 +18 C pz 0.1 0.3 0.0 1.2 1.1 3.2 +18 C px 0.2 2.9 3.3 0.0 0.1 2.2 +18 C py 1.2 0.8 2.2 5.3 2.5 0.1 +19 H s 3.1 5.8 17.8 0.0 2.2 0.9 + + 54 55 56 57 58 59 + 0.76473 0.78871 0.84796 0.86565 0.94306 0.96092 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.3 2.8 2.7 2.7 0.8 0.0 + 0 C pz 0.5 0.6 0.2 2.1 4.8 3.1 + 0 C px 0.6 0.1 0.6 3.1 0.5 11.3 + 0 C py 0.4 2.1 0.2 0.0 17.2 5.3 + 1 C s 1.0 3.7 3.4 0.0 2.9 0.9 + 1 C pz 5.4 0.9 1.0 0.4 5.4 1.2 + 1 C px 5.7 0.0 0.0 4.0 2.3 3.9 + 1 C py 0.2 3.2 10.1 9.0 5.7 5.5 + 2 C s 0.2 1.7 2.9 2.2 2.6 0.2 + 2 C pz 2.6 0.3 4.5 4.1 0.1 1.3 + 2 C px 7.7 0.1 0.4 3.1 0.3 0.3 + 2 C py 6.4 6.9 8.7 1.3 6.5 0.5 + 3 C s 0.0 0.3 1.0 4.6 0.5 0.5 + 3 C pz 0.2 0.3 1.5 0.4 0.0 0.5 + 3 C px 0.2 0.1 0.0 3.3 1.5 2.9 + 3 C py 0.6 4.8 2.1 0.9 3.1 0.0 + 4 C s 0.1 0.8 0.5 0.3 0.4 2.7 + 4 C pz 1.4 0.2 2.7 0.5 0.5 1.1 + 4 C px 6.5 1.5 5.3 3.6 6.1 1.7 + 4 C py 0.4 1.2 2.3 15.2 0.2 16.3 + 5 H s 3.0 0.0 0.1 0.4 1.7 0.2 + 6 H s 14.7 0.1 0.6 3.5 0.1 0.2 + 7 H s 5.3 0.6 3.4 0.0 1.2 0.0 + 8 C s 0.1 0.6 0.1 0.0 0.1 0.0 + 8 C pz 0.0 0.2 0.1 0.0 0.1 0.0 + 8 C px 0.1 0.0 0.0 0.2 0.1 0.1 + 8 C py 0.3 2.5 0.0 0.5 0.2 0.1 + 9 C s 0.6 0.0 0.0 0.1 0.0 0.0 + 9 C pz 0.7 0.0 0.1 0.2 0.0 0.0 + 9 C px 1.2 0.0 0.1 0.2 0.0 0.0 + 9 C py 1.1 0.0 0.0 0.2 0.0 0.0 +11 H s 0.0 0.1 0.0 0.2 0.0 0.0 +13 C s 1.4 0.2 0.4 1.3 1.0 0.0 +13 C pz 3.1 0.1 6.7 2.8 0.4 3.6 +13 C px 3.3 2.9 5.9 5.1 0.4 2.7 +13 C py 1.2 15.2 2.9 0.1 7.1 2.2 +14 H s 0.5 5.3 1.6 1.3 0.4 0.9 +15 C s 0.3 0.9 1.4 0.4 0.1 0.7 +15 C pz 4.4 0.8 4.6 2.3 0.2 1.5 +15 C px 2.1 8.9 4.1 0.8 1.0 1.5 +15 C py 4.9 11.6 2.0 4.3 0.8 0.5 +16 H s 0.3 6.5 0.7 0.0 0.6 0.3 +17 H s 2.5 10.3 0.3 1.7 0.5 0.0 +18 C s 0.3 0.4 0.8 6.9 0.6 1.3 +18 C pz 0.2 0.2 0.7 1.0 4.3 3.5 +18 C px 3.1 0.1 6.5 0.1 13.4 0.1 +18 C py 0.6 1.0 2.8 4.8 0.0 20.8 +19 H s 3.3 0.0 3.5 0.4 4.5 0.3 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9696 6.0000 0.0304 3.9440 3.9440 -0.0000 + 1 C 6.0599 6.0000 -0.0599 3.9368 3.9368 0.0000 + 2 C 5.9711 6.0000 0.0289 3.8503 3.8503 -0.0000 + 3 C 6.0560 6.0000 -0.0560 3.7397 3.7397 -0.0000 + 4 C 6.0198 6.0000 -0.0198 3.9259 3.9259 -0.0000 + 5 H 0.9415 1.0000 0.0585 0.9966 0.9966 0.0000 + 6 H 0.9867 1.0000 0.0133 0.9998 0.9998 -0.0000 + 7 H 0.9487 1.0000 0.0513 0.9974 0.9974 -0.0000 + 8 C 5.9586 6.0000 0.0414 2.2287 2.2287 0.0000 + 9 C 5.9749 6.0000 0.0251 2.3706 2.3706 -0.0000 + 10 H 1.1516 1.0000 -0.1516 0.9770 0.9770 -0.0000 + 11 H 0.9853 1.0000 0.0147 0.9998 0.9998 0.0000 + 12 H 0.9957 1.0000 0.0043 1.0000 1.0000 -0.0000 + 13 C 6.0438 6.0000 -0.0438 3.9422 3.9422 -0.0000 + 14 H 0.9468 1.0000 0.0532 0.9972 0.9972 -0.0000 + 15 C 6.0873 6.0000 -0.0873 3.9433 3.9433 -0.0000 + 16 H 0.9425 1.0000 0.0575 0.9967 0.9967 0.0000 + 17 H 0.9388 1.0000 0.0612 0.9962 0.9962 -0.0000 + 18 C 6.0771 6.0000 -0.0771 3.9488 3.9488 0.0000 + 19 H 0.9442 1.0000 0.0558 0.9969 0.9969 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.2881 B( 0-C , 3-C ) : 0.1236 B( 0-C , 13-C ) : 1.0620 +B( 0-C , 18-C ) : 1.3537 B( 1-C , 2-C ) : 1.5369 B( 1-C , 5-H ) : 0.9506 +B( 2-C , 3-C ) : 1.1141 B( 2-C , 6-H ) : 0.7893 B( 2-C , 9-C ) : 0.1654 +B( 3-C , 4-C ) : 1.3428 B( 3-C , 8-C ) : 1.0323 B( 4-C , 7-H ) : 0.9627 +B( 4-C , 18-C ) : 1.4458 B( 6-H , 9-C ) : 0.1769 B( 8-C , 11-H ) : 0.9668 +B( 9-C , 10-H ) : 0.9606 B( 9-C , 12-H ) : 0.9905 B( 13-C , 14-H ) : 0.9622 +B( 13-C , 15-C ) : 1.8689 B( 15-C , 16-H ) : 0.9687 B( 15-C , 17-H ) : 0.9729 +B( 18-C , 19-H ) : 0.9646 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 11 sec + +Total time .... 11.283 sec +Sum of individual times .... 11.135 sec ( 98.7%) + +Fock matrix formation .... 10.695 sec ( 94.8%) +Diagonalization .... 0.006 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.238 sec ( 2.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.003 sec ( 0.0%) +SOSCF solution .... 0.004 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -378.908201055784 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.010575045 -0.043902681 0.007731558 + 2 C : 0.002818561 -0.017399805 -0.002201812 + 3 C : 0.040208153 0.012333466 0.059406028 + 4 C : -0.012900616 0.089803871 -0.178816026 + 5 C : -0.006599851 -0.047340216 0.029664846 + 6 H : -0.074150385 -0.029876030 0.083242759 + 7 H : -0.009379212 0.048101821 0.069360386 + 8 H : 0.051499184 0.027087892 -0.017511290 + 9 C : 0.016210684 -0.023437330 0.022303221 + 10 C : -0.006495234 -0.017263951 -0.201373782 + 11 H : -0.021878838 -0.069471005 0.106399495 + 12 H : -0.031718185 0.071039322 -0.008272329 + 13 H : -0.009861438 0.037387829 0.056037049 + 14 C : 0.047884155 0.063775141 -0.061947935 + 15 H : 0.060453489 -0.017090647 -0.039543912 + 16 C : -0.054156636 -0.075003725 0.072922480 + 17 H : -0.063051252 0.018235861 0.041715575 + 18 H : -0.000432917 -0.024992439 0.010372357 + 19 C : 0.040412697 0.013900000 -0.034958173 + 20 H : 0.041712686 -0.015887373 -0.014530494 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.4318668574 +RMS gradient ... 0.0557537715 +MAX gradient ... 0.2013737823 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.740 sec + +One electron gradient .... 0.049 sec ( 2.8%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.592 sec ( 91.5%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -378.908201056 Eh +Current gradient norm .... 0.431866857 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.767316418 +Lowest eigenvalues of augmented Hessian: + -0.427832146 0.001500447 0.002053418 0.002660840 0.009434125 +Length of the computed step .... 0.835729122 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.427832 + iter: 1 x= -0.684145 g= 2.373830 f(x)= 0.608443 + iter: 2 x= -1.003357 g= 0.791148 f(x)= 0.252544 + iter: 3 x= -1.309075 g= 0.306330 f(x)= 0.093651 + iter: 4 x= -1.482448 g= 0.154374 f(x)= 0.026764 + iter: 5 x= -1.518457 g= 0.111290 f(x)= 0.004008 + iter: 6 x= -1.519657 g= 0.104431 f(x)= 0.000125 + iter: 7 x= -1.519658 g= 0.104212 f(x)= 0.000000 + iter: 8 x= -1.519658 g= 0.104212 f(x)= 0.000000 + iter: 9 x= -1.519658 g= 0.104212 f(x)= -0.000000 +The output lambda is .... -1.519658 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.2733169309 RMS(Int)= 0.6630009190 + Iter 1: RMS(Cart)= 0.0176551620 RMS(Int)= 0.6623680705 + Iter 2: RMS(Cart)= 0.0032378577 RMS(Int)= 0.0004108081 + Iter 3: RMS(Cart)= 0.0004108716 RMS(Int)= 0.0002227408 + Iter 4: RMS(Cart)= 0.0000770018 RMS(Int)= 0.0000122853 + Iter 5: RMS(Cart)= 0.0000097638 RMS(Int)= 0.0000053806 + Iter 6: RMS(Cart)= 0.0000018187 RMS(Int)= 0.0000003611 + Iter 7: RMS(Cart)= 0.0000002321 RMS(Int)= 0.0000001319 + Iter 8: RMS(Cart)= 0.0000000428 RMS(Int)= 0.0000000105 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0006359420 RMS(Int)= 0.0006118151 + Iter 1: RMS(Cart)= 0.0002968211 RMS(Int)= 0.0002855260 + Iter 2: RMS(Cart)= 0.0001385225 RMS(Int)= 0.0001332438 + Iter 3: RMS(Cart)= 0.0000646430 RMS(Int)= 0.0000621781 + Iter 4: RMS(Cart)= 0.0000301656 RMS(Int)= 0.0000290150 + Iter 5: RMS(Cart)= 0.0000140766 RMS(Int)= 0.0000135396 + Iter 6: RMS(Cart)= 0.0000065687 RMS(Int)= 0.0000063181 + Iter 7: RMS(Cart)= 0.0000030652 RMS(Int)= 0.0000029483 + Iter 8: RMS(Cart)= 0.0000014303 RMS(Int)= 0.0000013758 + Iter 9: RMS(Cart)= 0.0000006675 RMS(Int)= 0.0000006420 + Iter 10: RMS(Cart)= 0.0000003115 RMS(Int)= 0.0000002996 + Iter 11: RMS(Cart)= 0.0000001453 RMS(Int)= 0.0000001398 + Iter 12: RMS(Cart)= 0.0000000678 RMS(Int)= 0.0000000652 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0550888942 0.0001000000 NO + MAX gradient 0.2525273804 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1494922176 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0515 Max(Angles) 8.57 + Max(Dihed) 2.45 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4875 0.076418 -0.0228 1.4647 + 2. B(C 2,C 1) 1.4455 0.089681 -0.0229 1.4226 + 3. B(C 3,C 2) 1.7355 0.136375 -0.0402 1.6953 + 4. B(C 4,C 3) 1.5232 0.083353 -0.0211 1.5021 + 5. B(H 5,C 1) 1.2716 0.115357 -0.0358 1.2358 + 6. B(H 6,C 2) 1.2234 0.069278 -0.0211 1.2024 + 7. B(H 7,C 4) 1.1703 0.059657 -0.0177 1.1526 + 8. B(C 8,C 3) 1.5784 -0.014583 0.0042 1.5826 + 9. B(C 9,C 8) 2.8823 -0.010201 0.0035 2.8858 + 10. B(H 10,C 9) 1.9710 0.128542 -0.0443 1.9266 + 11. B(H 11,C 8) 1.2365 0.072028 -0.0220 1.2145 + 12. B(H 12,C 9) 1.2366 0.057630 -0.0176 1.2190 + 13. B(C 13,C 0) 1.5315 0.039588 -0.0111 1.5204 + 14. B(H 14,C 13) 1.1859 0.072451 -0.0216 1.1643 + 15. B(C 15,C 13) 1.4897 0.189899 -0.0515 1.4382 + 16. B(H 16,C 15) 1.1884 0.076842 -0.0230 1.1654 + 17. B(H 17,C 15) 1.1160 0.026303 -0.0075 1.1084 + 18. B(C 18,C 0) 1.5122 0.113529 -0.0339 1.4784 + 19. B(C 18,C 4) 1.4291 0.052340 -0.0137 1.4154 + 20. B(H 19,C 18) 1.1398 0.046401 -0.0135 1.1263 + 21. A(C 13,C 0,C 18) 122.14 0.011594 -0.18 121.95 + 22. A(C 1,C 0,C 18) 116.79 0.002987 -0.44 116.36 + 23. A(C 1,C 0,C 13) 120.66 -0.015928 0.65 121.31 + 24. A(C 0,C 1,C 2) 116.39 -0.013067 0.43 116.83 + 25. A(C 0,C 1,H 5) 124.08 0.008821 -0.30 123.77 + 26. A(C 2,C 1,H 5) 119.42 0.004342 -0.14 119.28 + 27. A(C 1,C 2,H 6) 108.36 -0.008376 0.02 108.38 + 28. A(C 1,C 2,C 3) 129.66 0.005870 0.30 129.95 + 29. A(C 3,C 2,H 6) 121.46 0.003574 -0.38 121.08 + 30. A(C 2,C 3,C 8) 102.91 -0.105224 3.26 106.18 + 31. A(C 4,C 3,C 8) 120.36 0.050139 -1.86 118.50 + 32. A(C 2,C 3,C 4) 97.14 -0.019628 -0.27 96.88 + 33. A(C 3,C 4,H 7) 114.81 -0.007583 -0.07 114.74 + 34. A(H 7,C 4,C 18) 115.02 -0.003967 -0.16 114.86 + 35. A(C 3,C 4,C 18) 130.13 0.011921 0.21 130.34 + 36. A(C 3,C 8,C 9) 89.71 -0.284233 8.57 98.27 + 37. A(C 3,C 8,H 11) 120.30 0.054899 -1.86 118.44 + 38. A(C 9,C 8,H 11) 91.85 0.042108 -3.53 88.32 + 39. A(H 10,C 9,H 12) 81.36 -0.024212 0.82 82.18 + 40. A(C 8,C 9,H 10) 150.80 0.013506 -0.46 150.34 + 41. A(C 8,C 9,H 12) 127.84 0.010706 -0.36 127.48 + 42. A(C 0,C 13,H 14) 110.06 -0.019740 0.62 110.68 + 43. A(C 0,C 13,C 15) 126.34 0.003256 -0.10 126.23 + 44. A(H 14,C 13,C 15) 123.60 0.016484 -0.52 123.08 + 45. A(C 13,C 15,H 16) 127.18 0.013450 -0.42 126.75 + 46. A(C 13,C 15,H 17) 120.47 -0.000010 -0.00 120.47 + 47. A(H 16,C 15,H 17) 112.35 -0.013440 0.43 112.78 + 48. A(C 0,C 18,C 4) 122.20 -0.002817 0.05 122.25 + 49. A(C 0,C 18,H 19) 121.01 0.005912 -0.20 120.81 + 50. A(C 4,C 18,H 19) 116.49 -0.004585 0.18 116.67 + 51. D(C 2,C 1,C 0,C 13) 178.51 0.002474 -0.08 178.43 + 52. D(C 2,C 1,C 0,C 18) 5.69 0.013340 -0.32 5.37 + 53. D(H 5,C 1,C 0,C 13) 2.36 0.000700 0.04 2.40 + 54. D(H 5,C 1,C 0,C 18) -170.45 0.011566 -0.20 -170.66 + 55. D(C 3,C 2,C 1,H 5) -168.07 0.004814 0.08 -167.99 + 56. D(C 3,C 2,C 1,C 0) 15.59 0.002902 0.20 15.79 + 57. D(H 6,C 2,C 1,H 5) 3.55 0.013319 -0.44 3.11 + 58. D(H 6,C 2,C 1,C 0) -172.79 0.011407 -0.32 -173.11 + 59. D(C 4,C 3,C 2,H 6) 159.58 -0.030032 0.92 160.49 + 60. D(C 4,C 3,C 2,C 1) -29.76 -0.021360 0.38 -29.38 + 61. D(C 8,C 3,C 2,H 6) 36.11 -0.044873 2.02 38.13 + 62. D(C 8,C 3,C 2,C 1) -153.22 -0.036201 1.48 -151.74 + 63. D(H 7,C 4,C 3,C 2) -154.13 0.043227 -1.17 -155.30 + 64. D(H 7,C 4,C 3,C 8) -44.59 -0.079874 1.96 -42.63 + 65. D(C 18,C 4,C 3,C 2) 28.41 0.032496 -0.68 27.73 + 66. D(C 18,C 4,C 3,C 8) 137.95 -0.090605 2.45 140.40 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.141764 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -106.39 -0.066895 -1.12 -107.51 + 69. D(H 11,C 8,C 3,C 2) -91.97 -0.025235 -0.89 -92.86 + 70. D(H 11,C 8,C 3,C 4) 161.64 0.049635 -2.01 159.63 + 71. D(H 10,C 9,C 8,C 3) 38.15 -0.022461 0.79 38.94 + 72. D(H 10,C 9,C 8,H 11) 158.46 0.023240 -0.82 157.64 + 73. D(H 12,C 9,C 8,C 3) -141.85 -0.053325 1.95 -139.89 + 74. D(H 12,C 9,C 8,H 11) -21.54 -0.007624 0.34 -21.20 + 75. D(H 14,C 13,C 0,C 1) -175.13 0.006006 -0.12 -175.25 + 76. D(H 14,C 13,C 0,C 18) -2.71 -0.006226 0.13 -2.59 + 77. D(C 15,C 13,C 0,C 1) 4.87 0.005807 -0.11 4.76 + 78. D(C 15,C 13,C 0,C 18) 177.29 -0.006426 0.13 177.42 + 79. D(H 16,C 15,C 13,C 0) -0.00 -0.000120 0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 180.00 -0.000345 0.01 180.01 + 81. D(H 17,C 15,C 13,C 0) 180.00 -0.000022 0.00 180.00 + 82. D(H 17,C 15,C 13,H 14) -0.00 -0.000247 0.01 0.01 + 83. D(C 4,C 18,C 0,C 1) -7.44 -0.008149 0.16 -7.28 + 84. D(H 19,C 18,C 4,C 3) 171.18 -0.011693 0.14 171.32 + 85. D(H 19,C 18,C 0,C 1) 166.09 -0.024663 0.59 166.69 + 86. D(H 19,C 18,C 0,C 13) -6.61 -0.011479 0.28 -6.33 + 87. D(C 0,C 18,C 4,C 3) -15.01 -0.026866 0.54 -14.48 + 88. D(C 4,C 18,C 0,C 13) 179.86 0.005035 -0.15 179.71 + 89. D(C 0,C 18,C 4,H 7) 167.54 -0.037541 1.02 168.56 + 90. D(H 19,C 18,C 4,H 7) -6.27 -0.022368 0.63 -5.64 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.426575 -1.332665 -0.360081 + C -0.640038 -0.495655 0.194504 + C -0.700049 0.851626 -0.258267 + C 0.034004 1.582328 -1.600332 + C 1.238995 0.687393 -1.656854 + H -1.426225 -0.874830 1.069309 + H -1.533435 1.431449 0.385971 + H 2.163418 1.154020 -2.163091 + C 0.240767 3.103807 -1.216862 + C -0.883615 3.022836 1.439789 + H -1.135523 2.122562 3.124502 + H -0.622503 3.901492 -1.522645 + H -1.594788 3.858893 1.969939 + C 0.606439 -2.777106 0.079188 + H 1.557451 -3.239645 -0.407918 + C -0.254118 -3.508223 0.969976 + H -1.217775 -3.110784 1.491180 + H -0.031418 -4.563275 1.226696 + C 1.403164 -0.654964 -1.239171 + H 2.368671 -1.159261 -1.525832 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.806110 -2.518371 -0.680454 + 1 C 6.0000 0 12.011 -1.209496 -0.936652 0.367560 + 2 C 6.0000 0 12.011 -1.322900 1.609340 -0.488054 + 3 C 6.0000 0 12.011 0.064258 2.990167 -3.024189 + 4 C 6.0000 0 12.011 2.341362 1.298984 -3.131000 + 5 H 1.0000 0 1.008 -2.695174 -1.653189 2.020701 + 6 H 1.0000 0 1.008 -2.897772 2.705047 0.729379 + 7 H 1.0000 0 1.008 4.088268 2.180783 -4.087650 + 8 C 6.0000 0 12.011 0.454984 5.865345 -2.299537 + 9 C 6.0000 0 12.011 -1.669790 5.712332 2.720807 + 10 H 1.0000 0 1.008 -2.145827 4.011060 5.904453 + 11 H 1.0000 0 1.008 -1.176360 7.372752 -2.877382 + 12 H 1.0000 0 1.008 -3.013712 7.292251 3.722645 + 13 C 6.0000 0 12.011 1.146004 -5.247971 0.149644 + 14 H 1.0000 0 1.008 2.943157 -6.122042 -0.770854 + 15 C 6.0000 0 12.011 -0.480213 -6.629580 1.832990 + 16 H 1.0000 0 1.008 -2.301262 -5.878529 2.817922 + 17 H 1.0000 0 1.008 -0.059371 -8.623340 2.318119 + 18 C 6.0000 0 12.011 2.651596 -1.237703 -2.341695 + 19 H 1.0000 0 1.008 4.476140 -2.190686 -2.883404 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.464859324172 0.00000000 0.00000000 + C 2 1 0 1.422592344236 116.83121937 0.00000000 + C 3 2 1 1.695257009567 129.93406939 15.77923756 + C 4 3 2 1.502035130807 96.91231884 330.63297649 + H 2 1 3 1.235777890048 123.77365523 183.96468040 + H 3 2 1 1.202401634405 108.38512112 186.88126516 + H 5 4 3 1.152638468625 114.75389782 204.69459606 + C 4 3 2 1.582623398650 106.20804995 208.23960382 + C 7 3 2 2.016261425912 115.92937758 120.22660783 + H 10 7 3 1.926709698260 92.64101036 249.56626289 + H 9 4 3 1.214512665458 118.52563926 267.19133986 + H 10 7 3 1.218941122946 125.49545163 167.29238398 + C 1 2 3 1.520434239902 121.30484586 178.43221386 + H 14 1 2 1.164319061383 110.68083536 184.74577725 + C 14 1 2 1.438260232461 126.23384758 4.75353628 + H 16 14 1 1.165438423513 126.75325172 0.00000000 + H 16 14 1 1.108438707998 120.46969353 180.00082813 + C 5 4 3 1.415391301244 130.31705360 27.72179062 + H 19 5 4 1.126363053952 116.67567458 171.33136733 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.768182947406 0.00000000 0.00000000 + C 2 1 0 2.688309930819 116.83121937 0.00000000 + C 3 2 1 3.203571474692 129.93406939 15.77923756 + C 4 3 2 2.838435040754 96.91231884 330.63297649 + H 2 1 3 2.335281774545 123.77365523 183.96468040 + H 3 2 1 2.272209792005 108.38512112 186.88126516 + H 5 4 3 2.178171037124 114.75389782 204.69459606 + C 4 3 2 2.990724796584 106.20804995 208.23960382 + C 7 3 2 3.810181909362 115.92937758 120.22660783 + H 10 7 3 3.640953669281 92.64101036 249.56626289 + H 9 4 3 2.295096323893 118.52563926 267.19133986 + H 10 7 3 2.303464895743 125.49545163 167.29238398 + C 1 2 3 2.873204318051 121.30484586 178.43221386 + H 14 1 2 2.200244158518 110.68083536 184.74577725 + C 14 1 2 2.717917948661 126.23384758 4.75353628 + H 16 14 1 2.202359446388 126.75325172 0.00000000 + H 16 14 1 2.094645594354 120.46969353 180.00082813 + C 5 4 3 2.674701931685 130.31705360 27.72179062 + H 19 5 4 2.128517699337 116.67567458 171.33136733 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.117e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -378.9956179712 0.000000000000 0.01583208 0.00105504 0.0663492 0.7000 + 1 -379.0020990214 -0.006481050166 0.01781101 0.00109655 0.0561612 0.7000 + ***Turning on DIIS*** + 2 -379.0080543542 -0.005955332790 0.05579288 0.00322079 0.0459613 0.0000 + 3 -378.9611129642 0.046941389983 0.03764855 0.00186714 0.0187462 0.0000 + 4 -379.0060868204 -0.044973856225 0.02933086 0.00104268 0.0132259 0.0000 + 5 -379.0267802391 -0.020693418697 0.02622761 0.00085184 0.0112323 0.0000 + 6 -379.0274608951 -0.000680656024 0.02321828 0.00075939 0.0081782 0.0000 + 7 -379.0266619959 0.000798899233 0.01364878 0.00045779 0.0047283 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -379.03152922 -0.0048672269 0.003230 0.003230 0.006048 0.000230 + *** Restarting incremental Fock matrix formation *** + 9 -379.03432419 -0.0027949674 0.000971 0.002069 0.002445 0.000086 + 10 -379.03433395 -0.0000097610 0.000725 0.006267 0.007478 0.000254 + 11 -379.03434626 -0.0000123134 0.000087 0.000194 0.000575 0.000029 + 12 -379.03434669 -0.0000004258 0.000076 0.000134 0.000180 0.000012 + 13 -379.03434685 -0.0000001627 0.000024 0.000089 0.000220 0.000010 + 14 -379.03434690 -0.0000000476 0.000015 0.000071 0.000170 0.000007 + 15 -379.03434692 -0.0000000156 0.000011 0.000072 0.000160 0.000006 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -379.03434693 Eh -10314.04894 eV + Last Energy change ... -9.7427e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.7883e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.034346926115 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.008490729 -0.034897914 0.006904277 + 2 C : 0.002343996 -0.011388804 -0.001943412 + 3 C : 0.060127733 -0.033619242 0.036190557 + 4 C : -0.016484356 0.093451074 -0.180833354 + 5 C : -0.007595729 -0.053671505 0.038741601 + 6 H : -0.067612750 -0.029576992 0.070199756 + 7 H : -0.046757108 0.030350418 0.058434375 + 8 H : 0.040983971 0.024590724 -0.012407122 + 9 C : 0.016874328 -0.013265122 0.025022379 + 10 C : 0.041147466 0.009618713 -0.164167067 + 11 H : -0.023113523 -0.054663545 0.119295484 + 12 H : -0.025581311 0.060965743 -0.009094230 + 13 H : -0.024913897 0.027972634 0.035762871 + 14 C : 0.036657993 0.055888992 -0.047004414 + 15 H : 0.051651265 -0.011293871 -0.031660664 + 16 C : -0.043008787 -0.061937786 0.054719113 + 17 H : -0.054194323 0.012582589 0.033486626 + 18 H : 0.000300875 -0.020129996 0.007542777 + 19 C : 0.033505373 0.019948237 -0.028504612 + 20 H : 0.034159514 -0.010924346 -0.010684942 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.3940705363 +RMS gradient ... 0.0508742875 +MAX gradient ... 0.1808333544 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.703 sec + +One electron gradient .... 0.048 sec ( 2.8%) +Prescreening matrices .... 0.011 sec ( 0.7%) +Two electron gradient .... 1.556 sec ( 91.4%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.034346926 Eh +Current gradient norm .... 0.394070536 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.753589441 +Lowest eigenvalues of augmented Hessian: + -0.311799940 0.001500450 0.002444002 0.002629000 0.009533412 +Length of the computed step .... 0.872285820 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.311800 + iter: 1 x= -0.485265 g= 3.867535 f(x)= 0.670883 + iter: 2 x= -0.704248 g= 1.277495 f(x)= 0.279750 + iter: 3 x= -0.922152 g= 0.484106 f(x)= 0.105488 + iter: 4 x= -1.055946 g= 0.235178 f(x)= 0.031465 + iter: 5 x= -1.088185 g= 0.162716 f(x)= 0.005246 + iter: 6 x= -1.089592 g= 0.149872 f(x)= 0.000211 + iter: 7 x= -1.089595 g= 0.149343 f(x)= 0.000000 + iter: 8 x= -1.089595 g= 0.149342 f(x)= 0.000000 + iter: 9 x= -1.089595 g= 0.149342 f(x)= 0.000000 +The output lambda is .... -1.089595 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0782998923 RMS(Int)= 0.6630459320 + Iter 1: RMS(Cart)= 0.0014817387 RMS(Int)= 0.0007737175 + Iter 2: RMS(Cart)= 0.0000652741 RMS(Int)= 0.0000265625 + Iter 3: RMS(Cart)= 0.0000024998 RMS(Int)= 0.0000014835 + Iter 4: RMS(Cart)= 0.0000000890 RMS(Int)= 0.0000000596 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000636515 RMS(Int)= 0.0000730059 + Iter 1: RMS(Cart)= 0.0000318708 RMS(Int)= 0.0000365541 + Iter 2: RMS(Cart)= 0.0000159577 RMS(Int)= 0.0000183026 + Iter 3: RMS(Cart)= 0.0000079900 RMS(Int)= 0.0000091640 + Iter 4: RMS(Cart)= 0.0000040006 RMS(Int)= 0.0000045884 + Iter 5: RMS(Cart)= 0.0000020031 RMS(Int)= 0.0000022974 + Iter 6: RMS(Cart)= 0.0000010029 RMS(Int)= 0.0000011503 + Iter 7: RMS(Cart)= 0.0000005022 RMS(Int)= 0.0000005759 + Iter 8: RMS(Cart)= 0.0000002514 RMS(Int)= 0.0000002884 + Iter 9: RMS(Cart)= 0.0000001259 RMS(Int)= 0.0000001444 + Iter 10: RMS(Cart)= 0.0000000630 RMS(Int)= 0.0000000723 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.1261458703 0.0000050000 NO + RMS gradient 0.0391083828 0.0001000000 NO + MAX gradient 0.1526034825 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1226371174 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0649 Max(Angles) 1.93 + Max(Dihed) 1.89 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4649 0.050702 -0.0208 1.4441 + 2. B(C 2,C 1) 1.4226 0.065369 -0.0255 1.3971 + 3. B(C 3,C 2) 1.6953 0.134693 -0.0606 1.6347 + 4. B(C 4,C 3) 1.5020 0.072251 -0.0294 1.4726 + 5. B(H 5,C 1) 1.2358 0.101784 -0.0451 1.1907 + 6. B(H 6,C 2) 1.2024 0.078352 -0.0360 1.1664 + 7. B(H 7,C 4) 1.1526 0.048274 -0.0205 1.1322 + 8. B(C 8,C 3) 1.5826 0.029061 -0.0155 1.5671 + 9. B(C 9,C 8) 2.8859 -0.005226 0.0017 2.8877 + 10. B(H 10,C 9) 1.9267 0.132876 -0.0649 1.8618 + 11. B(H 11,C 8) 1.2145 0.060515 -0.0263 1.1882 + 12. B(H 12,C 9) 1.2189 0.049276 -0.0215 1.1974 + 13. B(C 13,C 0) 1.5204 0.027565 -0.0111 1.5094 + 14. B(H 14,C 13) 1.1643 0.059921 -0.0256 1.1387 + 15. B(C 15,C 13) 1.4383 0.152603 -0.0619 1.3764 + 16. B(H 16,C 15) 1.1654 0.064078 -0.0275 1.1380 + 17. B(H 17,C 15) 1.1084 0.020968 -0.0087 1.0997 + 18. B(C 18,C 0) 1.4784 0.090116 -0.0377 1.4407 + 19. B(C 18,C 4) 1.4154 0.038315 -0.0151 1.4003 + 20. B(H 19,C 18) 1.1264 0.036892 -0.0155 1.1109 + 21. A(C 13,C 0,C 18) 121.95 0.012056 -0.50 121.45 + 22. A(C 1,C 0,C 18) 116.37 0.000649 -0.15 116.22 + 23. A(C 1,C 0,C 13) 121.30 -0.013517 0.67 121.98 + 24. A(C 0,C 1,C 2) 116.83 -0.018327 0.89 117.72 + 25. A(C 0,C 1,H 5) 123.77 0.011834 -0.58 123.19 + 26. A(C 2,C 1,H 5) 119.28 0.006390 -0.30 118.98 + 27. A(C 1,C 2,H 6) 108.39 -0.028503 1.40 109.78 + 28. A(C 1,C 2,C 3) 129.93 0.024242 -1.05 128.88 + 29. A(C 3,C 2,H 6) 121.09 0.004208 -0.32 120.77 + 30. A(C 2,C 3,C 8) 106.21 -0.023763 0.29 106.50 + 31. A(C 4,C 3,C 8) 118.50 0.018337 -0.52 117.97 + 32. A(C 2,C 3,C 4) 96.91 -0.037919 1.61 98.53 + 33. A(C 3,C 4,H 7) 114.75 -0.012675 0.55 115.30 + 34. A(H 7,C 4,C 18) 114.87 -0.007457 0.29 115.16 + 35. A(C 3,C 4,C 18) 130.32 0.020394 -0.85 129.47 + 36. A(C 3,C 8,C 9) 98.35 -0.089340 1.93 100.28 + 37. A(C 3,C 8,H 11) 118.53 0.036365 -1.66 116.86 + 38. A(C 9,C 8,H 11) 88.47 0.015204 -1.30 87.17 + 39. A(H 10,C 9,H 12) 82.18 -0.023458 1.16 83.33 + 40. A(C 8,C 9,H 10) 150.34 0.012526 -0.61 149.73 + 41. A(C 8,C 9,H 12) 127.48 0.010973 -0.55 126.93 + 42. A(C 0,C 13,H 14) 110.68 -0.016551 0.76 111.44 + 43. A(C 0,C 13,C 15) 126.23 0.001425 -0.06 126.18 + 44. A(H 14,C 13,C 15) 123.09 0.015126 -0.70 122.38 + 45. A(C 13,C 15,H 16) 126.75 0.012129 -0.56 126.19 + 46. A(C 13,C 15,H 17) 120.47 -0.001092 0.06 120.53 + 47. A(H 16,C 15,H 17) 112.78 -0.011037 0.51 113.28 + 48. A(C 0,C 18,C 4) 122.25 0.004239 -0.26 121.99 + 49. A(C 0,C 18,H 19) 120.82 0.002711 -0.11 120.71 + 50. A(C 4,C 18,H 19) 116.68 -0.007580 0.39 117.06 + 51. D(C 2,C 1,C 0,C 13) 178.43 -0.000824 0.09 178.52 + 52. D(C 2,C 1,C 0,C 18) 5.37 0.005662 -0.13 5.24 + 53. D(H 5,C 1,C 0,C 13) 2.40 0.000751 0.02 2.42 + 54. D(H 5,C 1,C 0,C 18) -170.67 0.007238 -0.19 -170.86 + 55. D(C 3,C 2,C 1,H 5) -168.00 0.007132 -0.32 -168.32 + 56. D(C 3,C 2,C 1,C 0) 15.78 0.008347 -0.37 15.40 + 57. D(H 6,C 2,C 1,H 5) 3.10 0.006090 -0.10 3.00 + 58. D(H 6,C 2,C 1,C 0) -173.12 0.007305 -0.15 -173.27 + 59. D(C 4,C 3,C 2,H 6) 160.50 -0.009644 0.07 160.58 + 60. D(C 4,C 3,C 2,C 1) -29.37 -0.012892 0.44 -28.93 + 61. D(C 8,C 3,C 2,H 6) 38.11 -0.005901 -0.05 38.06 + 62. D(C 8,C 3,C 2,C 1) -151.76 -0.009149 0.32 -151.45 + 63. D(H 7,C 4,C 3,C 2) -155.31 0.017133 -0.52 -155.83 + 64. D(H 7,C 4,C 3,C 8) -42.62 -0.028877 0.70 -41.92 + 65. D(C 18,C 4,C 3,C 2) 27.72 0.011028 -0.22 27.51 + 66. D(C 18,C 4,C 3,C 8) 140.41 -0.034982 1.00 141.41 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.049764 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -107.48 0.003978 -1.89 -109.37 + 69. D(H 11,C 8,C 3,C 2) -92.81 -0.024320 0.64 -92.17 + 70. D(H 11,C 8,C 3,C 4) 159.71 0.029423 -1.25 158.46 + 71. D(H 10,C 9,C 8,C 3) 38.98 -0.017502 0.90 39.89 + 72. D(H 10,C 9,C 8,H 11) 157.60 0.017186 -0.87 156.73 + 73. D(H 12,C 9,C 8,C 3) -139.86 -0.022496 0.72 -139.14 + 74. D(H 12,C 9,C 8,H 11) -21.24 0.012192 -1.05 -22.29 + 75. D(H 14,C 13,C 0,C 1) -175.25 0.003736 -0.12 -175.38 + 76. D(H 14,C 13,C 0,C 18) -2.58 -0.004044 0.14 -2.44 + 77. D(C 15,C 13,C 0,C 1) 4.75 0.003513 -0.11 4.64 + 78. D(C 15,C 13,C 0,C 18) 177.43 -0.004267 0.15 177.58 + 79. D(H 16,C 15,C 13,C 0) 0.00 -0.000117 0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) -179.99 -0.000363 0.02 -179.97 + 81. D(H 17,C 15,C 13,C 0) -180.00 0.000033 -0.00 -180.00 + 82. D(H 17,C 15,C 13,H 14) 0.01 -0.000213 0.01 0.02 + 83. D(C 4,C 18,C 0,C 1) -7.28 -0.007545 0.32 -6.95 + 84. D(H 19,C 18,C 4,C 3) 171.33 -0.006725 0.20 171.53 + 85. D(H 19,C 18,C 0,C 1) 166.69 -0.015316 0.58 167.27 + 86. D(H 19,C 18,C 0,C 13) -6.32 -0.006855 0.27 -6.05 + 87. D(C 0,C 18,C 4,C 3) -14.46 -0.013640 0.41 -14.05 + 88. D(C 4,C 18,C 0,C 13) 179.71 0.000916 0.02 179.72 + 89. D(C 0,C 18,C 4,H 7) 168.57 -0.019624 0.71 169.28 + 90. D(H 19,C 18,C 4,H 7) -5.64 -0.012709 0.50 -5.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.420855 -1.329996 -0.360275 + C -0.631417 -0.500470 0.178112 + C -0.699125 0.826175 -0.254959 + C 0.026571 1.523623 -1.543066 + C 1.216751 0.659579 -1.617673 + H -1.392013 -0.873657 1.014794 + H -1.510588 1.399802 0.355717 + H 2.118806 1.121263 -2.122582 + C 0.237148 3.031836 -1.173330 + C -0.895747 3.075721 1.482475 + H -1.136911 2.265483 3.141303 + H -0.622954 3.787925 -1.490257 + H -1.588741 3.930280 1.955071 + C 0.603228 -2.766603 0.065244 + H 1.533498 -3.225031 -0.404897 + C -0.221217 -3.474741 0.909795 + H -1.163568 -3.083097 1.413312 + H 0.000941 -4.522712 1.158290 + C 1.377912 -0.670850 -1.211723 + H 2.326572 -1.174529 -1.495351 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.795300 -2.513329 -0.680822 + 1 C 6.0000 0 12.011 -1.193205 -0.945752 0.336584 + 2 C 6.0000 0 12.011 -1.321155 1.561244 -0.481802 + 3 C 6.0000 0 12.011 0.050212 2.879230 -2.915972 + 4 C 6.0000 0 12.011 2.299326 1.246424 -3.056959 + 5 H 1.0000 0 1.008 -2.630523 -1.650972 1.917684 + 6 H 1.0000 0 1.008 -2.854597 2.645242 0.672207 + 7 H 1.0000 0 1.008 4.003963 2.118879 -4.011099 + 8 C 6.0000 0 12.011 0.448146 5.729340 -2.217273 + 9 C 6.0000 0 12.011 -1.692717 5.812270 2.801471 + 10 H 1.0000 0 1.008 -2.148450 4.281142 5.936202 + 11 H 1.0000 0 1.008 -1.177213 7.158140 -2.816178 + 12 H 1.0000 0 1.008 -3.002284 7.427152 3.694548 + 13 C 6.0000 0 12.011 1.139935 -5.228121 0.123294 + 14 H 1.0000 0 1.008 2.897891 -6.094425 -0.765144 + 15 C 6.0000 0 12.011 -0.418040 -6.566309 1.719264 + 16 H 1.0000 0 1.008 -2.198824 -5.826210 2.670773 + 17 H 1.0000 0 1.008 0.001777 -8.546687 2.188852 + 18 C 6.0000 0 12.011 2.603876 -1.267722 -2.289825 + 19 H 1.0000 0 1.008 4.396584 -2.219538 -2.825803 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.444039608541 0.00000000 0.00000000 + C 2 1 0 1.397183722994 117.72290113 0.00000000 + C 3 2 1 1.634713884839 128.89057355 15.40236450 + C 4 3 2 1.472639229021 98.53266873 331.07744508 + H 2 1 3 1.190718652837 123.18964649 183.89352096 + H 3 2 1 1.166380320509 109.77954789 186.72100004 + H 5 4 3 1.132160608155 115.29407743 204.17535534 + C 4 3 2 1.567084717559 106.52062469 208.51897578 + C 7 3 2 2.110999415463 117.85698292 120.01261957 + H 10 7 3 1.861815241174 95.29829102 250.11553484 + H 9 4 3 1.188229527848 116.88573106 267.87397224 + H 10 7 3 1.197437526308 127.49346911 164.45855297 + C 1 2 3 1.509359037895 121.98496848 178.52499218 + H 14 1 2 1.138680060574 111.43859368 184.62569212 + C 14 1 2 1.376384857469 126.17860236 4.64556140 + H 16 14 1 1.137953557139 126.19004992 0.00000000 + H 16 14 1 1.099703382000 120.52640364 179.99821298 + C 5 4 3 1.400288916114 129.47849147 27.50520450 + H 19 5 4 1.110897442130 117.06782093 171.52270925 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.728839386677 0.00000000 0.00000000 + C 2 1 0 2.640294595230 117.72290113 0.00000000 + C 3 2 1 3.089161549665 128.89057355 15.40236450 + C 4 3 2 2.782884836919 98.53266873 331.07744508 + H 2 1 3 2.250132156413 123.18964649 183.89352096 + H 3 2 1 2.204139373757 109.77954789 186.72100004 + H 5 4 3 2.139473489028 115.29407743 204.17535534 + C 4 3 2 2.961360944840 106.52062469 208.51897578 + C 7 3 2 3.989210764094 117.85698292 120.01261957 + H 10 7 3 3.518320917780 95.29829102 250.11553484 + H 9 4 3 2.245428391871 116.88573106 267.87397224 + H 10 7 3 2.262828987201 127.49346911 164.45855297 + C 1 2 3 2.852275219380 121.98496848 178.52499218 + H 14 1 2 2.151793468642 111.43859368 184.62569212 + C 14 1 2 2.600990435492 126.17860236 4.64556140 + H 16 14 1 2.150420576114 126.19004992 0.00000000 + H 16 14 1 2.078138220527 120.52640364 179.99821298 + C 5 4 3 2.646162559821 129.47849147 27.50520450 + H 19 5 4 2.099291928499 117.06782093 171.52270925 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.973e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.1305314166 0.000000000000 0.00618964 0.00037326 0.0119593 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.13104331 -0.0005118961 0.002551 0.002551 0.020052 0.001210 + *** Restarting incremental Fock matrix formation *** + 2 -379.13273466 -0.0016913435 0.002944 0.003636 0.010037 0.000529 + 3 -379.13299848 -0.0002638201 0.001067 0.003938 0.006260 0.000445 + 4 -379.13307458 -0.0000761036 0.000582 0.001796 0.002099 0.000123 + 5 -379.13308562 -0.0000110355 0.000380 0.002123 0.002500 0.000130 + 6 -379.13309230 -0.0000066815 0.000132 0.000714 0.001084 0.000046 + 7 -379.13309319 -0.0000008953 0.000047 0.000256 0.000395 0.000019 + 8 -379.13309338 -0.0000001916 0.000035 0.000175 0.000365 0.000017 + 9 -379.13309348 -0.0000000986 0.000021 0.000094 0.000196 0.000008 + 10 -379.13309351 -0.0000000273 0.000007 0.000047 0.000111 0.000005 + 11 -379.13309352 -0.0000000084 0.000006 0.000018 0.000049 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -379.13309352 Eh -10316.73597 eV + Last Energy change ... -3.1852e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4640e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.133093521200 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005571328 -0.023745401 0.004330888 + 2 C : 0.003997767 -0.001170887 -0.006921463 + 3 C : 0.055830713 -0.043175364 0.045732983 + 4 C : -0.017004889 0.079726884 -0.175215681 + 5 C : -0.007672260 -0.051635642 0.045185484 + 6 H : -0.054031486 -0.023429952 0.054370288 + 7 H : -0.036702990 0.021691587 0.046301357 + 8 H : 0.029939629 0.018580346 -0.007573439 + 9 C : 0.013686661 -0.011553757 0.025925095 + 10 C : 0.039590224 0.017554453 -0.160998941 + 11 H : -0.023631915 -0.051857422 0.125073631 + 12 H : -0.018157385 0.048353916 -0.007849908 + 13 H : -0.020352467 0.020853498 0.029124613 + 14 C : 0.015592319 0.032958658 -0.022927950 + 15 H : 0.037632651 -0.007806913 -0.023001620 + 16 C : -0.020591433 -0.033400638 0.027437828 + 17 H : -0.039408315 0.008612516 0.024358338 + 18 H : 0.000591988 -0.013820956 0.004775095 + 19 C : 0.022575508 0.020009844 -0.021000554 + 20 H : 0.023687008 -0.006744772 -0.007126045 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.3524957136 +RMS gradient ... 0.0455070010 +MAX gradient ... 0.1752156810 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.744 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.597 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.133093521 Eh +Current gradient norm .... 0.352495714 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.763629907 +Lowest eigenvalues of augmented Hessian: + -0.229189852 0.001500449 0.001543413 0.002606117 0.009053249 +Length of the computed step .... 0.845506716 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.229190 + iter: 1 x= -0.355412 g= 4.950661 f(x)= 0.624882 + iter: 2 x= -0.518424 g= 1.616489 f(x)= 0.263507 + iter: 3 x= -0.681961 g= 0.610969 f(x)= 0.099916 + iter: 4 x= -0.781196 g= 0.298766 f(x)= 0.029648 + iter: 5 x= -0.804273 g= 0.208889 f(x)= 0.004821 + iter: 6 x= -0.805213 g= 0.193407 f(x)= 0.000182 + iter: 7 x= -0.805215 g= 0.192810 f(x)= 0.000000 + iter: 8 x= -0.805215 g= 0.192809 f(x)= 0.000000 + iter: 9 x= -0.805215 g= 0.192809 f(x)= 0.000000 +The output lambda is .... -0.805215 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0877257010 RMS(Int)= 0.0313457015 + Iter 1: RMS(Cart)= 0.0024410547 RMS(Int)= 0.0012212701 + Iter 2: RMS(Cart)= 0.0001193309 RMS(Int)= 0.0000555885 + Iter 3: RMS(Cart)= 0.0000055637 RMS(Int)= 0.0000036553 + Iter 4: RMS(Cart)= 0.0000002828 RMS(Int)= 0.0000001628 + Iter 5: RMS(Cart)= 0.0000000164 RMS(Int)= 0.0000000135 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0003118704 RMS(Int)= 0.0003743123 + Iter 1: RMS(Cart)= 0.0001554799 RMS(Int)= 0.0001865967 + Iter 2: RMS(Cart)= 0.0000775076 RMS(Int)= 0.0000930163 + Iter 3: RMS(Cart)= 0.0000386366 RMS(Int)= 0.0000463667 + Iter 4: RMS(Cart)= 0.0000192596 RMS(Int)= 0.0000231127 + Iter 5: RMS(Cart)= 0.0000096004 RMS(Int)= 0.0000115210 + Iter 6: RMS(Cart)= 0.0000047856 RMS(Int)= 0.0000057429 + Iter 7: RMS(Cart)= 0.0000023855 RMS(Int)= 0.0000028627 + Iter 8: RMS(Cart)= 0.0000011891 RMS(Int)= 0.0000014270 + Iter 9: RMS(Cart)= 0.0000005927 RMS(Int)= 0.0000007113 + Iter 10: RMS(Cart)= 0.0000002955 RMS(Int)= 0.0000003546 + Iter 11: RMS(Cart)= 0.0000001473 RMS(Int)= 0.0000001767 + Iter 12: RMS(Cart)= 0.0000000734 RMS(Int)= 0.0000000881 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0987465951 0.0000050000 NO + RMS gradient 0.0308836605 0.0001000000 NO + MAX gradient 0.1370659710 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1729285744 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0915 Max(Angles) 2.56 + Max(Dihed) 2.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4440 0.031980 -0.0138 1.4302 + 2. B(C 2,C 1) 1.3972 0.037561 -0.0143 1.3829 + 3. B(C 3,C 2) 1.6347 0.116833 -0.0639 1.5708 + 4. B(C 4,C 3) 1.4726 0.052016 -0.0234 1.4492 + 5. B(H 5,C 1) 1.1907 0.080061 -0.0408 1.1499 + 6. B(H 6,C 2) 1.1664 0.060444 -0.0308 1.1355 + 7. B(H 7,C 4) 1.1322 0.034809 -0.0162 1.1160 + 8. B(C 8,C 3) 1.5671 0.023942 -0.0139 1.5531 + 9. B(C 9,C 8) 2.8877 -0.004735 0.0028 2.8905 + 10. B(H 10,C 9) 1.8618 0.137066 -0.0915 1.7703 + 11. B(H 11,C 8) 1.1882 0.046005 -0.0226 1.1656 + 12. B(H 12,C 9) 1.1974 0.038155 -0.0191 1.1784 + 13. B(C 13,C 0) 1.5094 0.015062 -0.0052 1.5041 + 14. B(H 14,C 13) 1.1387 0.043385 -0.0203 1.1184 + 15. B(C 15,C 13) 1.3764 0.090161 -0.0357 1.3406 + 16. B(H 16,C 15) 1.1380 0.046377 -0.0217 1.1162 + 17. B(H 17,C 15) 1.0997 0.014369 -0.0064 1.0933 + 18. B(C 18,C 0) 1.4406 0.060361 -0.0273 1.4133 + 19. B(C 18,C 4) 1.4003 0.018863 -0.0065 1.3938 + 20. B(H 19,C 18) 1.1109 0.025105 -0.0111 1.0998 + 21. A(C 13,C 0,C 18) 121.46 0.008391 -0.36 121.10 + 22. A(C 1,C 0,C 18) 116.21 0.000949 -0.18 116.03 + 23. A(C 1,C 0,C 13) 121.98 -0.010099 0.58 122.56 + 24. A(C 0,C 1,C 2) 117.72 -0.015587 0.93 118.65 + 25. A(C 0,C 1,H 5) 123.19 0.010360 -0.63 122.56 + 26. A(C 2,C 1,H 5) 118.98 0.005078 -0.29 118.69 + 27. A(C 1,C 2,H 6) 109.78 -0.026148 1.53 111.31 + 28. A(C 1,C 2,C 3) 128.89 0.021446 -1.09 127.80 + 29. A(C 3,C 2,H 6) 120.77 0.004485 -0.42 120.35 + 30. A(C 2,C 3,C 8) 106.52 -0.017740 0.61 107.13 + 31. A(C 4,C 3,C 8) 117.91 0.013401 -0.51 117.40 + 32. A(C 2,C 3,C 4) 98.53 -0.039406 2.14 100.67 + 33. A(C 3,C 4,H 7) 115.29 -0.012091 0.64 115.93 + 34. A(H 7,C 4,C 18) 115.15 -0.007709 0.39 115.54 + 35. A(C 3,C 4,C 18) 129.48 0.020009 -1.04 128.44 + 36. A(C 3,C 8,C 9) 100.31 -0.069329 2.56 102.87 + 37. A(C 3,C 8,H 11) 116.89 0.029763 -1.78 115.11 + 38. A(C 9,C 8,H 11) 87.23 0.011036 -1.71 85.52 + 39. A(H 10,C 9,H 12) 83.34 -0.023424 1.54 84.88 + 40. A(C 8,C 9,H 10) 149.73 0.012442 -0.82 148.91 + 41. A(C 8,C 9,H 12) 126.93 0.011003 -0.72 126.21 + 42. A(C 0,C 13,H 14) 111.44 -0.011762 0.59 112.03 + 43. A(C 0,C 13,C 15) 126.18 -0.000436 0.08 126.26 + 44. A(H 14,C 13,C 15) 122.38 0.012198 -0.67 121.71 + 45. A(C 13,C 15,H 16) 126.19 0.010047 -0.56 125.63 + 46. A(C 13,C 15,H 17) 120.53 -0.002144 0.16 120.69 + 47. A(H 16,C 15,H 17) 113.28 -0.007903 0.40 113.68 + 48. A(C 0,C 18,C 4) 121.98 0.005337 -0.38 121.60 + 49. A(C 0,C 18,H 19) 120.71 0.001021 -0.02 120.69 + 50. A(C 4,C 18,H 19) 117.07 -0.006876 0.42 117.49 + 51. D(C 2,C 1,C 0,C 13) 178.52 -0.001691 0.15 178.68 + 52. D(C 2,C 1,C 0,C 18) 5.24 0.004902 -0.20 5.04 + 53. D(H 5,C 1,C 0,C 13) 2.42 0.000762 -0.01 2.41 + 54. D(H 5,C 1,C 0,C 18) -170.86 0.007354 -0.36 -171.23 + 55. D(C 3,C 2,C 1,H 5) -168.32 0.007695 -0.44 -168.76 + 56. D(C 3,C 2,C 1,C 0) 15.40 0.009782 -0.58 14.83 + 57. D(H 6,C 2,C 1,H 5) 3.00 0.005625 -0.29 2.71 + 58. D(H 6,C 2,C 1,C 0) -173.28 0.007712 -0.42 -173.70 + 59. D(C 4,C 3,C 2,H 6) 160.59 -0.009299 0.45 161.04 + 60. D(C 4,C 3,C 2,C 1) -28.92 -0.013596 0.75 -28.17 + 61. D(C 8,C 3,C 2,H 6) 38.03 0.000041 -0.06 37.97 + 62. D(C 8,C 3,C 2,C 1) -151.48 -0.004255 0.24 -151.24 + 63. D(H 7,C 4,C 3,C 2) -155.82 0.015521 -0.78 -156.61 + 64. D(H 7,C 4,C 3,C 8) -41.94 -0.025864 1.15 -40.79 + 65. D(C 18,C 4,C 3,C 2) 27.51 0.011278 -0.52 26.98 + 66. D(C 18,C 4,C 3,C 8) 141.39 -0.030107 1.41 142.80 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.043022 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -109.40 0.010845 -2.80 -112.21 + 69. D(H 11,C 8,C 3,C 2) -92.13 -0.025926 0.81 -91.32 + 70. D(H 11,C 8,C 3,C 4) 158.47 0.027942 -2.00 156.47 + 71. D(H 10,C 9,C 8,C 3) 39.89 -0.014960 0.94 40.84 + 72. D(H 10,C 9,C 8,H 11) 156.73 0.014675 -0.92 155.80 + 73. D(H 12,C 9,C 8,C 3) -139.13 -0.017764 0.98 -138.15 + 74. D(H 12,C 9,C 8,H 11) -22.30 0.011871 -0.89 -23.19 + 75. D(H 14,C 13,C 0,C 1) -175.37 0.003584 -0.18 -175.56 + 76. D(H 14,C 13,C 0,C 18) -2.44 -0.003934 0.21 -2.23 + 77. D(C 15,C 13,C 0,C 1) 4.65 0.003382 -0.17 4.48 + 78. D(C 15,C 13,C 0,C 18) 177.58 -0.004136 0.22 177.80 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000106 0.01 0.02 + 80. D(H 16,C 15,C 13,H 14) -179.97 -0.000324 0.02 -179.95 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000022 -0.00 180.00 + 82. D(H 17,C 15,C 13,H 14) 0.02 -0.000196 0.01 0.03 + 83. D(C 4,C 18,C 0,C 1) -6.95 -0.007939 0.48 -6.48 + 84. D(H 19,C 18,C 4,C 3) 171.52 -0.007204 0.36 171.88 + 85. D(H 19,C 18,C 0,C 1) 167.26 -0.014583 0.81 168.07 + 86. D(H 19,C 18,C 0,C 13) -6.06 -0.006689 0.38 -5.68 + 87. D(C 0,C 18,C 4,C 3) -14.06 -0.013213 0.65 -13.41 + 88. D(C 4,C 18,C 0,C 13) 179.73 -0.000044 0.05 179.78 + 89. D(C 0,C 18,C 4,H 7) 169.26 -0.017330 0.91 170.17 + 90. D(H 19,C 18,C 4,H 7) -5.15 -0.011320 0.61 -4.54 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.422224 -1.339377 -0.364246 + C -0.622027 -0.517455 0.164211 + C -0.700168 0.800747 -0.246430 + C 0.017742 1.471499 -1.472168 + C 1.200409 0.640609 -1.579472 + H -1.359879 -0.891529 0.962957 + H -1.497014 1.366549 0.331816 + H 2.078910 1.105633 -2.086783 + C 0.228817 2.968492 -1.116220 + C -0.912579 3.170535 1.531637 + H -1.138046 2.472030 3.142626 + H -0.631396 3.683093 -1.445041 + H -1.589249 4.047834 1.932911 + C 0.607159 -2.775434 0.043100 + H 1.521588 -3.227140 -0.415698 + C -0.195436 -3.479198 0.854201 + H -1.121564 -3.095716 1.345271 + H 0.026653 -4.523350 1.090335 + C 1.364191 -0.688245 -1.192333 + H 2.299666 -1.189578 -1.480675 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.797887 -2.531055 -0.688325 + 1 C 6.0000 0 12.011 -1.175461 -0.977849 0.310313 + 2 C 6.0000 0 12.011 -1.323126 1.513192 -0.465685 + 3 C 6.0000 0 12.011 0.033527 2.780730 -2.781995 + 4 C 6.0000 0 12.011 2.268445 1.210575 -2.984769 + 5 H 1.0000 0 1.008 -2.569798 -1.684745 1.819724 + 6 H 1.0000 0 1.008 -2.828947 2.582404 0.627042 + 7 H 1.0000 0 1.008 3.928570 2.089343 -3.943448 + 8 C 6.0000 0 12.011 0.432402 5.609637 -2.109350 + 9 C 6.0000 0 12.011 -1.724525 5.991442 2.894375 + 10 H 1.0000 0 1.008 -2.150596 4.671460 5.938703 + 11 H 1.0000 0 1.008 -1.193165 6.960037 -2.730732 + 12 H 1.0000 0 1.008 -3.003245 7.649298 3.652672 + 13 C 6.0000 0 12.011 1.147365 -5.244809 0.081447 + 14 H 1.0000 0 1.008 2.875385 -6.098411 -0.785555 + 15 C 6.0000 0 12.011 -0.369321 -6.574731 1.614206 + 16 H 1.0000 0 1.008 -2.119449 -5.850055 2.542194 + 17 H 1.0000 0 1.008 0.050368 -8.547893 2.060435 + 18 C 6.0000 0 12.011 2.577947 -1.300595 -2.253183 + 19 H 1.0000 0 1.008 4.345738 -2.247977 -2.798070 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.430133344450 0.00000000 0.00000000 + C 2 1 0 1.382891020820 118.64402605 0.00000000 + C 3 2 1 1.570903824315 127.79846019 14.81273155 + C 4 3 2 1.449342512363 100.71363485 331.84499981 + H 2 1 3 1.149934830762 122.56295280 183.72598037 + H 3 2 1 1.135546061834 111.30903262 186.27774619 + H 5 4 3 1.115963524170 115.92115621 203.38465816 + C 4 3 2 1.553139339058 107.14756718 208.69305156 + C 7 3 2 2.243991228023 119.34551265 120.71049021 + H 10 7 3 1.770318935192 97.82759375 250.41828100 + H 9 4 3 1.165651834943 115.21051677 268.73841352 + H 10 7 3 1.178370178428 129.12669557 160.66600390 + C 1 2 3 1.504124574143 122.57572441 178.67915628 + H 14 1 2 1.118353304779 112.02777467 184.44195428 + C 14 1 2 1.340645043173 126.25848375 4.47508965 + H 16 14 1 1.116208148390 125.62927124 0.00000000 + H 16 14 1 1.093314738402 120.69048128 179.99703549 + C 5 4 3 1.393755151560 128.45621714 26.97080589 + H 19 5 4 1.099813020550 117.49929506 171.88028165 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.702560356000 0.00000000 0.00000000 + C 2 1 0 2.613285302409 118.64402605 0.00000000 + C 3 2 1 2.968578010685 127.79846019 14.81273155 + C 4 3 2 2.738860422615 100.71363485 331.84499981 + H 2 1 3 2.173061901998 122.56295280 183.72598037 + H 3 2 1 2.145871069319 111.30903262 186.27774619 + H 5 4 3 2.108865436127 115.92115621 203.38465816 + C 4 3 2 2.935007998640 107.14756718 208.69305156 + C 7 3 2 4.240528867884 119.34551265 120.71049021 + H 10 7 3 3.345417957208 97.82759375 250.41828100 + H 9 4 3 2.202762735545 115.21051677 268.73841352 + H 10 7 3 2.226796921608 129.12669557 160.66600390 + C 1 2 3 2.842383516432 122.57572441 178.67915628 + H 14 1 2 2.113381466999 112.02777467 184.44195428 + C 14 1 2 2.533451974396 126.25848375 4.47508965 + H 16 14 1 2.109327708909 125.62927124 0.00000000 + H 16 14 1 2.066065433760 120.69048128 179.99703549 + C 5 4 3 2.633815534190 128.45621714 26.97080589 + H 19 5 4 2.078345407361 117.49929506 171.88028165 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.871e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.2083998805 0.000000000000 0.00647193 0.00038029 0.0158997 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.20896508 -0.0005651967 0.002848 0.002848 0.020794 0.001235 + *** Restarting incremental Fock matrix formation *** + 2 -379.21084773 -0.0018826500 0.003250 0.003639 0.008888 0.000532 + 3 -379.21113455 -0.0002868247 0.001180 0.004186 0.007686 0.000411 + 4 -379.21120928 -0.0000747322 0.000660 0.001927 0.002367 0.000114 + 5 -379.21121958 -0.0000102929 0.000427 0.002530 0.003292 0.000135 + 6 -379.21122619 -0.0000066109 0.000108 0.000559 0.000970 0.000035 + 7 -379.21122682 -0.0000006282 0.000039 0.000180 0.000316 0.000014 + 8 -379.21122693 -0.0000001168 0.000025 0.000082 0.000145 0.000009 + 9 -379.21122697 -0.0000000400 0.000014 0.000050 0.000067 0.000004 + 10 -379.21122698 -0.0000000096 0.000005 0.000024 0.000044 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.21122699 Eh -10318.86209 eV + Last Energy change ... -3.3345e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5059e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.211226985719 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001176328 -0.013584866 -0.001251333 + 2 C : 0.000821432 0.005121252 -0.006279856 + 3 C : 0.050698694 -0.041929909 0.048714037 + 4 C : -0.020855392 0.063741314 -0.161070652 + 5 C : -0.008680342 -0.040384556 0.047112813 + 6 H : -0.038398919 -0.016408405 0.036709102 + 7 H : -0.025635895 0.012712573 0.032552204 + 8 H : 0.020419052 0.013376724 -0.003761656 + 9 C : 0.009952936 -0.010854102 0.026518044 + 10 C : 0.038181504 0.024716438 -0.158359919 + 11 H : -0.024235156 -0.047522347 0.131137507 + 12 H : -0.010689807 0.036150685 -0.006572336 + 13 H : -0.016095228 0.014000294 0.023392284 + 14 C : 0.001456770 0.012848486 -0.005311702 + 15 H : 0.025043234 -0.004330031 -0.015461791 + 16 C : -0.004952714 -0.011807837 0.008093533 + 17 H : -0.026019567 0.004614194 0.016352272 + 18 H : 0.000473889 -0.009059182 0.002935112 + 19 C : 0.011855238 0.012333790 -0.010968902 + 20 H : 0.015483943 -0.003734517 -0.004478763 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.3170676731 +RMS gradient ... 0.0409332606 +MAX gradient ... 0.1610706519 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.770 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.607 sec ( 90.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.211226986 Eh +Current gradient norm .... 0.317067673 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.748402535 +Lowest eigenvalues of augmented Hessian: + -0.190760806 0.001501144 0.001542107 0.002602314 0.009050237 +Length of the computed step .... 0.886213976 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.190761 + iter: 1 x= -0.290154 g= 6.996204 f(x)= 0.695375 + iter: 2 x= -0.418492 g= 2.280412 f(x)= 0.292664 + iter: 3 x= -0.550742 g= 0.848122 f(x)= 0.112164 + iter: 4 x= -0.636546 g= 0.401670 f(x)= 0.034465 + iter: 5 x= -0.659267 g= 0.270264 f(x)= 0.006141 + iter: 6 x= -0.660439 g= 0.245471 f(x)= 0.000288 + iter: 7 x= -0.660442 g= 0.244277 f(x)= 0.000001 + iter: 8 x= -0.660442 g= 0.244274 f(x)= 0.000000 + iter: 9 x= -0.660442 g= 0.244274 f(x)= 0.000000 +The output lambda is .... -0.660442 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0737918159 RMS(Int)= 0.0314372536 + Iter 1: RMS(Cart)= 0.0019743966 RMS(Int)= 0.0009312517 + Iter 2: RMS(Cart)= 0.0000772925 RMS(Int)= 0.0000494751 + Iter 3: RMS(Cart)= 0.0000036092 RMS(Int)= 0.0000027334 + Iter 4: RMS(Cart)= 0.0000001938 RMS(Int)= 0.0000000921 + Iter 5: RMS(Cart)= 0.0000000097 RMS(Int)= 0.0000000065 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0002024927 RMS(Int)= 0.0002605269 + Iter 1: RMS(Cart)= 0.0001019673 RMS(Int)= 0.0001311851 + Iter 2: RMS(Cart)= 0.0000513443 RMS(Int)= 0.0000660551 + Iter 3: RMS(Cart)= 0.0000258532 RMS(Int)= 0.0000332600 + Iter 4: RMS(Cart)= 0.0000130176 RMS(Int)= 0.0000167470 + Iter 5: RMS(Cart)= 0.0000065546 RMS(Int)= 0.0000084324 + Iter 6: RMS(Cart)= 0.0000033003 RMS(Int)= 0.0000042458 + Iter 7: RMS(Cart)= 0.0000016618 RMS(Int)= 0.0000021378 + Iter 8: RMS(Cart)= 0.0000008367 RMS(Int)= 0.0000010764 + Iter 9: RMS(Cart)= 0.0000004213 RMS(Int)= 0.0000005420 + Iter 10: RMS(Cart)= 0.0000002121 RMS(Int)= 0.0000002729 + Iter 11: RMS(Cart)= 0.0000001068 RMS(Int)= 0.0000001374 + Iter 12: RMS(Cart)= 0.0000000538 RMS(Int)= 0.0000000692 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0781334645 0.0000050000 NO + RMS gradient 0.0244223159 0.0001000000 NO + MAX gradient 0.1411721861 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2157158069 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1142 Max(Angles) 2.36 + Max(Dihed) 3.21 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4301 0.020309 -0.0108 1.4193 + 2. B(C 2,C 1) 1.3829 0.018354 -0.0072 1.3757 + 3. B(C 3,C 2) 1.5709 0.092258 -0.0568 1.5141 + 4. B(C 4,C 3) 1.4493 0.033161 -0.0163 1.4331 + 5. B(H 5,C 1) 1.1499 0.055474 -0.0310 1.1189 + 6. B(H 6,C 2) 1.1355 0.040900 -0.0223 1.1133 + 7. B(H 7,C 4) 1.1160 0.023358 -0.0125 1.1035 + 8. B(C 8,C 3) 1.5531 0.019196 -0.0117 1.5414 + 9. B(C 9,C 8) 2.8905 -0.003276 0.0019 2.8923 + 10. B(H 10,C 9) 1.7703 0.141172 -0.1142 1.6562 + 11. B(H 11,C 8) 1.1657 0.031905 -0.0178 1.1479 + 12. B(H 12,C 9) 1.1784 0.027632 -0.0160 1.1624 + 13. B(C 13,C 0) 1.5041 0.008682 -0.0038 1.5003 + 14. B(H 14,C 13) 1.1184 0.028569 -0.0151 1.1033 + 15. B(C 15,C 13) 1.3406 0.043356 -0.0167 1.3239 + 16. B(H 16,C 15) 1.1162 0.030368 -0.0159 1.1003 + 17. B(H 17,C 15) 1.0933 0.009382 -0.0048 1.0885 + 18. B(C 18,C 0) 1.4132 0.032617 -0.0154 1.3978 + 19. B(C 18,C 4) 1.3938 0.010257 -0.0045 1.3893 + 20. B(H 19,C 18) 1.0998 0.016047 -0.0082 1.0917 + 21. A(C 13,C 0,C 18) 121.11 0.005694 -0.28 120.83 + 22. A(C 1,C 0,C 18) 116.00 -0.000357 -0.04 115.96 + 23. A(C 1,C 0,C 13) 122.58 -0.005996 0.37 122.94 + 24. A(C 0,C 1,C 2) 118.64 -0.011465 0.76 119.41 + 25. A(C 0,C 1,H 5) 122.56 0.008142 -0.56 122.00 + 26. A(C 2,C 1,H 5) 118.69 0.003152 -0.19 118.50 + 27. A(C 1,C 2,H 6) 111.31 -0.022285 1.42 112.73 + 28. A(C 1,C 2,C 3) 127.80 0.018460 -1.03 126.77 + 29. A(C 3,C 2,H 6) 120.35 0.003469 -0.36 119.99 + 30. A(C 2,C 3,C 8) 107.15 -0.011481 0.67 107.82 + 31. A(C 4,C 3,C 8) 117.30 0.008207 -0.29 117.01 + 32. A(C 2,C 3,C 4) 100.71 -0.038469 2.36 103.07 + 33. A(C 3,C 4,H 7) 115.92 -0.011329 0.70 116.62 + 34. A(H 7,C 4,C 18) 115.54 -0.007713 0.46 116.00 + 35. A(C 3,C 4,C 18) 128.46 0.019178 -1.17 127.29 + 36. A(C 3,C 8,C 9) 102.92 -0.044388 1.96 104.88 + 37. A(C 3,C 8,H 11) 115.21 0.023334 -1.69 113.52 + 38. A(C 9,C 8,H 11) 85.65 0.006330 -1.62 84.03 + 39. A(H 10,C 9,H 12) 84.88 -0.023295 1.83 86.71 + 40. A(C 8,C 9,H 10) 148.91 0.012263 -0.97 147.94 + 41. A(C 8,C 9,H 12) 126.21 0.011038 -0.86 125.35 + 42. A(C 0,C 13,H 14) 112.03 -0.008388 0.50 112.53 + 43. A(C 0,C 13,C 15) 126.26 -0.000754 0.07 126.33 + 44. A(H 14,C 13,C 15) 121.71 0.009142 -0.57 121.14 + 45. A(C 13,C 15,H 16) 125.63 0.008100 -0.53 125.10 + 46. A(C 13,C 15,H 17) 120.69 -0.002297 0.17 120.86 + 47. A(H 16,C 15,H 17) 113.68 -0.005803 0.36 114.04 + 48. A(C 0,C 18,C 4) 121.58 0.005279 -0.38 121.21 + 49. A(C 0,C 18,H 19) 120.70 -0.000016 0.02 120.72 + 50. A(C 4,C 18,H 19) 117.50 -0.005661 0.38 117.88 + 51. D(C 2,C 1,C 0,C 13) 178.68 -0.002113 0.19 178.87 + 52. D(C 2,C 1,C 0,C 18) 5.04 0.004176 -0.23 4.81 + 53. D(H 5,C 1,C 0,C 13) 2.41 0.000923 -0.03 2.38 + 54. D(H 5,C 1,C 0,C 18) -171.24 0.007211 -0.44 -171.68 + 55. D(C 3,C 2,C 1,H 5) -168.77 0.008084 -0.56 -169.32 + 56. D(C 3,C 2,C 1,C 0) 14.81 0.010782 -0.74 14.07 + 57. D(H 6,C 2,C 1,H 5) 2.70 0.005025 -0.31 2.38 + 58. D(H 6,C 2,C 1,C 0) -173.72 0.007723 -0.50 -174.22 + 59. D(C 4,C 3,C 2,H 6) 161.06 -0.008777 0.56 161.63 + 60. D(C 4,C 3,C 2,C 1) -28.16 -0.013826 0.95 -27.20 + 61. D(C 8,C 3,C 2,H 6) 37.91 0.005786 -0.37 37.55 + 62. D(C 8,C 3,C 2,C 1) -151.31 0.000736 0.02 -151.29 + 63. D(H 7,C 4,C 3,C 2) -156.62 0.013818 -0.93 -157.54 + 64. D(H 7,C 4,C 3,C 8) -40.81 -0.021939 1.30 -39.51 + 65. D(C 18,C 4,C 3,C 2) 26.97 0.011456 -0.75 26.22 + 66. D(C 18,C 4,C 3,C 8) 142.78 -0.024300 1.49 144.26 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.035196 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -112.22 0.016272 -3.21 -115.43 + 69. D(H 11,C 8,C 3,C 2) -91.26 -0.026826 1.14 -90.12 + 70. D(H 11,C 8,C 3,C 4) 156.52 0.024642 -2.07 154.45 + 71. D(H 10,C 9,C 8,C 3) 40.88 -0.012466 0.98 41.86 + 72. D(H 10,C 9,C 8,H 11) 155.77 0.011855 -0.91 154.86 + 73. D(H 12,C 9,C 8,C 3) -138.11 -0.013166 0.95 -137.16 + 74. D(H 12,C 9,C 8,H 11) -23.23 0.011155 -0.94 -24.16 + 75. D(H 14,C 13,C 0,C 1) -175.56 0.003344 -0.21 -175.77 + 76. D(H 14,C 13,C 0,C 18) -2.23 -0.003684 0.24 -1.99 + 77. D(C 15,C 13,C 0,C 1) 4.48 0.003167 -0.20 4.28 + 78. D(C 15,C 13,C 0,C 18) 177.80 -0.003861 0.26 178.06 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000086 0.01 0.02 + 80. D(H 16,C 15,C 13,H 14) -179.95 -0.000273 0.02 -179.93 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000018 -0.00 180.00 + 82. D(H 17,C 15,C 13,H 14) 0.03 -0.000168 0.01 0.05 + 83. D(C 4,C 18,C 0,C 1) -6.47 -0.007676 0.54 -5.93 + 84. D(H 19,C 18,C 4,C 3) 171.88 -0.007162 0.45 172.33 + 85. D(H 19,C 18,C 0,C 1) 168.06 -0.013012 0.87 168.94 + 86. D(H 19,C 18,C 0,C 13) -5.68 -0.006027 0.41 -5.27 + 87. D(C 0,C 18,C 4,C 3) -13.42 -0.012060 0.75 -12.66 + 88. D(C 4,C 18,C 0,C 13) 179.78 -0.000691 0.08 179.86 + 89. D(C 0,C 18,C 4,H 7) 170.16 -0.014301 0.93 171.09 + 90. D(H 19,C 18,C 4,H 7) -4.55 -0.009402 0.63 -3.92 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.425898 -1.347564 -0.367072 + C -0.610046 -0.532609 0.158934 + C -0.697352 0.783722 -0.231173 + C 0.013794 1.431777 -1.400387 + C 1.192286 0.629697 -1.549224 + H -1.328851 -0.910327 0.928722 + H -1.482894 1.345237 0.322869 + H 2.047928 1.099534 -2.063802 + C 0.223109 2.920233 -1.058759 + C -0.932475 3.250312 1.572081 + H -1.136594 2.647628 3.101140 + H -0.642370 3.595326 -1.394730 + H -1.599027 4.141874 1.906770 + C 0.610820 -2.784764 0.021650 + H 1.511008 -3.233027 -0.432189 + C -0.180603 -3.491047 0.813822 + H -1.092417 -3.111379 1.298637 + H 0.039200 -4.533405 1.037283 + C 1.358010 -0.700090 -1.182671 + H 2.280576 -1.201130 -1.481901 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.804830 -2.546526 -0.693666 + 1 C 6.0000 0 12.011 -1.152820 -1.006485 0.300341 + 2 C 6.0000 0 12.011 -1.317805 1.481021 -0.436854 + 3 C 6.0000 0 12.011 0.026067 2.705667 -2.646348 + 4 C 6.0000 0 12.011 2.253095 1.189955 -2.927610 + 5 H 1.0000 0 1.008 -2.511164 -1.720269 1.755031 + 6 H 1.0000 0 1.008 -2.802263 2.542129 0.610135 + 7 H 1.0000 0 1.008 3.870022 2.077819 -3.900021 + 8 C 6.0000 0 12.011 0.421615 5.518440 -2.000764 + 9 C 6.0000 0 12.011 -1.762122 6.142199 2.970803 + 10 H 1.0000 0 1.008 -2.147851 5.003292 5.860306 + 11 H 1.0000 0 1.008 -1.213904 6.794181 -2.635657 + 12 H 1.0000 0 1.008 -3.021724 7.827008 3.603272 + 13 C 6.0000 0 12.011 1.154282 -5.262442 0.040913 + 14 H 1.0000 0 1.008 2.855391 -6.109535 -0.816720 + 15 C 6.0000 0 12.011 -0.341290 -6.597123 1.537902 + 16 H 1.0000 0 1.008 -2.064368 -5.879653 2.454068 + 17 H 1.0000 0 1.008 0.074076 -8.566894 1.960180 + 18 C 6.0000 0 12.011 2.566267 -1.322978 -2.234924 + 19 H 1.0000 0 1.008 4.309664 -2.269806 -2.800388 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.419159445122 0.00000000 0.00000000 + C 2 1 0 1.375693829625 119.38620558 0.00000000 + C 3 2 1 1.514188136640 126.77542422 14.05510602 + C 4 3 2 1.433293051260 103.11125509 332.82556006 + H 2 1 3 1.118895093251 122.01180500 183.50724599 + H 3 2 1 1.113255371081 112.72315894 185.75504743 + H 5 4 3 1.103475888029 116.59716620 202.44009981 + C 4 3 2 1.541434990252 107.81336205 208.62970688 + C 7 3 2 2.343672724013 120.63377735 121.51853598 + H 10 7 3 1.656174512709 99.63431445 250.89716330 + H 9 4 3 1.147903154052 113.61859302 269.93191231 + H 10 7 3 1.162407683550 129.96043421 157.09590418 + C 1 2 3 1.500282525410 122.95956501 178.86448259 + H 14 1 2 1.103289574342 112.53203507 184.22953982 + C 14 1 2 1.323904232100 126.32790276 4.27630326 + H 16 14 1 1.100271573374 125.09755692 0.02335412 + H 16 14 1 1.088465324973 120.86461678 179.99566864 + C 5 4 3 1.389301842566 127.32360430 26.20354658 + H 19 5 4 1.091653991256 117.89161445 172.32208671 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681822691648 0.00000000 0.00000000 + C 2 1 0 2.599684582116 119.38620558 0.00000000 + C 3 2 1 2.861400893481 126.77542422 14.05510602 + C 4 3 2 2.708531336534 103.11125509 332.82556006 + H 2 1 3 2.114405298832 122.01180500 183.50724599 + H 3 2 1 2.103747768460 112.72315894 185.75504743 + H 5 4 3 2.085267223760 116.59716620 202.44009981 + C 4 3 2 2.912889984819 107.81336205 208.62970688 + C 7 3 2 4.428899595926 120.63377735 121.51853598 + H 10 7 3 3.129716259001 99.63431445 250.89716330 + H 9 4 3 2.169222589422 113.61859302 269.93191231 + H 10 7 3 2.196632177876 129.96043421 157.09590418 + C 1 2 3 2.835123096533 122.95956501 178.86448259 + H 14 1 2 2.084915141917 112.53203507 184.22953982 + C 14 1 2 2.501816426208 126.32790276 4.27630326 + H 16 14 1 2.079211946616 125.09755692 0.02335412 + H 16 14 1 2.056901370468 120.86461678 179.99566864 + C 5 4 3 2.625399999802 127.32360430 26.20354658 + H 19 5 4 2.062927076476 117.89161445 172.32208671 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.800e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.2719920209 0.000000000000 0.00612475 0.00034870 0.0152077 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.27245910 -0.0004670795 0.002820 0.002820 0.019451 0.001127 + *** Restarting incremental Fock matrix formation *** + 2 -379.27401305 -0.0015539516 0.003255 0.003480 0.008398 0.000474 + 3 -379.27424125 -0.0002281953 0.001220 0.003375 0.006125 0.000352 + 4 -379.27429706 -0.0000558145 0.000495 0.001356 0.001617 0.000091 + 5 -379.27430363 -0.0000065718 0.000310 0.001602 0.002241 0.000096 + 6 -379.27430737 -0.0000037326 0.000089 0.000409 0.000655 0.000028 + 7 -379.27430775 -0.0000003860 0.000042 0.000166 0.000223 0.000013 + 8 -379.27430785 -0.0000000957 0.000024 0.000087 0.000131 0.000009 + 9 -379.27430789 -0.0000000380 0.000014 0.000054 0.000052 0.000004 + 10 -379.27430789 -0.0000000073 0.000004 0.000020 0.000026 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.27430790 Eh -10320.57861 eV + Last Energy change ... -2.3472e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0101e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.274307895679 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.006776539 -0.006446790 -0.005718033 + 2 C : -0.003957712 0.008438794 -0.003465130 + 3 C : 0.047664534 -0.034135612 0.045620970 + 4 C : -0.027353661 0.046405583 -0.141598331 + 5 C : -0.008896150 -0.026856961 0.046179828 + 6 H : -0.023823283 -0.009620943 0.021124929 + 7 H : -0.015510919 0.006127285 0.021260670 + 8 H : 0.012855349 0.008751213 -0.000782645 + 9 C : 0.006423435 -0.010708160 0.026509355 + 10 C : 0.035224885 0.029542031 -0.155522275 + 11 H : -0.024336957 -0.043315940 0.134080022 + 12 H : -0.004147592 0.025531078 -0.005288144 + 13 H : -0.011873560 0.007843972 0.019296119 + 14 C : -0.003056587 0.001772426 0.001852682 + 15 H : 0.014779925 -0.001363422 -0.009542442 + 16 C : 0.000750977 -0.000558794 -0.000007685 + 17 H : -0.015138277 0.001430060 0.010016598 + 18 H : 0.000084635 -0.005341593 0.001761733 + 19 C : 0.004446423 0.003822779 -0.003120011 + 20 H : 0.009087996 -0.001317006 -0.002658210 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.2887998544 +RMS gradient ... 0.0372839009 +MAX gradient ... 0.1555222751 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.776 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.628 sec ( 91.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.274307896 Eh +Current gradient norm .... 0.288799854 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.737466862 +Lowest eigenvalues of augmented Hessian: + -0.167847830 0.001501881 0.001542086 0.002602137 0.009044399 +Length of the computed step .... 0.915815141 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.167848 + iter: 1 x= -0.253263 g= 8.765630 f(x)= 0.748717 + iter: 2 x= -0.362941 g= 2.863335 f(x)= 0.314046 + iter: 3 x= -0.476947 g= 1.058685 f(x)= 0.120696 + iter: 4 x= -0.553301 g= 0.493491 f(x)= 0.037680 + iter: 5 x= -0.574926 g= 0.325074 f(x)= 0.007030 + iter: 6 x= -0.576190 g= 0.291780 f(x)= 0.000369 + iter: 7 x= -0.576194 g= 0.289979 f(x)= 0.000001 + iter: 8 x= -0.576194 g= 0.289973 f(x)= 0.000000 + iter: 9 x= -0.576194 g= 0.289973 f(x)= 0.000000 +The output lambda is .... -0.576194 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0665220105 RMS(Int)= 0.0315121429 + Iter 1: RMS(Cart)= 0.0016902217 RMS(Int)= 0.0007560245 + Iter 2: RMS(Cart)= 0.0000688989 RMS(Int)= 0.0000468648 + Iter 3: RMS(Cart)= 0.0000042514 RMS(Int)= 0.0000029363 + Iter 4: RMS(Cart)= 0.0000002849 RMS(Int)= 0.0000001458 + Iter 5: RMS(Cart)= 0.0000000167 RMS(Int)= 0.0000000091 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001490338 RMS(Int)= 0.0002047518 + Iter 1: RMS(Cart)= 0.0000758624 RMS(Int)= 0.0001042210 + Iter 2: RMS(Cart)= 0.0000386149 RMS(Int)= 0.0000530488 + Iter 3: RMS(Cart)= 0.0000196551 RMS(Int)= 0.0000270018 + Iter 4: RMS(Cart)= 0.0000100044 RMS(Int)= 0.0000137438 + Iter 5: RMS(Cart)= 0.0000050922 RMS(Int)= 0.0000069955 + Iter 6: RMS(Cart)= 0.0000025919 RMS(Int)= 0.0000035607 + Iter 7: RMS(Cart)= 0.0000013193 RMS(Int)= 0.0000018124 + Iter 8: RMS(Cart)= 0.0000006715 RMS(Int)= 0.0000009225 + Iter 9: RMS(Cart)= 0.0000003418 RMS(Int)= 0.0000004695 + Iter 10: RMS(Cart)= 0.0000001740 RMS(Int)= 0.0000002390 + Iter 11: RMS(Cart)= 0.0000000885 RMS(Int)= 0.0000001216 + Iter 12: RMS(Cart)= 0.0000000451 RMS(Int)= 0.0000000619 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0630809100 0.0000050000 NO + RMS gradient 0.0202643395 0.0001000000 NO + MAX gradient 0.1425512224 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2458376456 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1301 Max(Angles) 2.30 + Max(Dihed) 3.37 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4192 0.012915 -0.0083 1.4109 + 2. B(C 2,C 1) 1.3757 0.005295 -0.0014 1.3743 + 3. B(C 3,C 2) 1.5142 0.064526 -0.0419 1.4723 + 4. B(C 4,C 3) 1.4333 0.017568 -0.0088 1.4245 + 5. B(H 5,C 1) 1.1189 0.033086 -0.0191 1.0998 + 6. B(H 6,C 2) 1.1133 0.024616 -0.0143 1.0989 + 7. B(H 7,C 4) 1.1035 0.014059 -0.0082 1.0953 + 8. B(C 8,C 3) 1.5414 0.012990 -0.0083 1.5331 + 9. B(C 9,C 8) 2.8923 -0.002235 0.0015 2.8939 + 10. B(H 10,C 9) 1.6562 0.142551 -0.1301 1.5261 + 11. B(H 11,C 8) 1.1479 0.019690 -0.0118 1.1361 + 12. B(H 12,C 9) 1.1624 0.018381 -0.0117 1.1507 + 13. B(C 13,C 0) 1.5003 0.004630 -0.0025 1.4978 + 14. B(H 14,C 13) 1.1033 0.016538 -0.0093 1.0939 + 15. B(C 15,C 13) 1.3239 0.017978 -0.0077 1.3162 + 16. B(H 16,C 15) 1.1003 0.017453 -0.0098 1.0905 + 17. B(H 17,C 15) 1.0885 0.005494 -0.0032 1.0853 + 18. B(C 18,C 0) 1.3976 0.012089 -0.0052 1.3924 + 19. B(C 18,C 4) 1.3893 0.006153 -0.0037 1.3856 + 20. B(H 19,C 18) 1.0917 0.009013 -0.0050 1.0867 + 21. A(C 13,C 0,C 18) 120.85 0.004215 -0.26 120.59 + 22. A(C 1,C 0,C 18) 115.92 -0.001880 0.12 116.04 + 23. A(C 1,C 0,C 13) 122.96 -0.002892 0.19 123.15 + 24. A(C 0,C 1,C 2) 119.39 -0.007471 0.56 119.94 + 25. A(C 0,C 1,H 5) 122.01 0.005906 -0.46 121.55 + 26. A(C 2,C 1,H 5) 118.51 0.001401 -0.09 118.42 + 27. A(C 1,C 2,H 6) 112.72 -0.017808 1.24 113.96 + 28. A(C 1,C 2,C 3) 126.78 0.015402 -0.96 125.82 + 29. A(C 3,C 2,H 6) 119.99 0.001969 -0.24 119.75 + 30. A(C 2,C 3,C 8) 107.81 -0.009428 0.83 108.64 + 31. A(C 4,C 3,C 8) 116.86 0.004588 -0.06 116.79 + 32. A(C 2,C 3,C 4) 103.11 -0.034451 2.30 105.41 + 33. A(C 3,C 4,H 7) 116.60 -0.009811 0.66 117.26 + 34. A(H 7,C 4,C 18) 115.98 -0.007292 0.49 116.47 + 35. A(C 3,C 4,C 18) 127.32 0.017175 -1.16 126.17 + 36. A(C 3,C 8,C 9) 104.92 -0.029277 1.47 106.39 + 37. A(C 3,C 8,H 11) 113.62 0.017957 -1.51 112.11 + 38. A(C 9,C 8,H 11) 84.14 0.003958 -1.54 82.60 + 39. A(H 10,C 9,H 12) 86.71 -0.022923 2.02 88.73 + 40. A(C 8,C 9,H 10) 147.94 0.012027 -1.07 146.87 + 41. A(C 8,C 9,H 12) 125.35 0.010894 -0.95 124.39 + 42. A(C 0,C 13,H 14) 112.53 -0.006061 0.43 112.96 + 43. A(C 0,C 13,C 15) 126.33 -0.000704 0.05 126.38 + 44. A(H 14,C 13,C 15) 121.14 0.006765 -0.48 120.66 + 45. A(C 13,C 15,H 16) 125.10 0.006366 -0.47 124.63 + 46. A(C 13,C 15,H 17) 120.86 -0.001943 0.15 121.01 + 47. A(H 16,C 15,H 17) 114.04 -0.004423 0.33 114.36 + 48. A(C 0,C 18,C 4) 121.19 0.003848 -0.26 120.92 + 49. A(C 0,C 18,H 19) 120.73 0.000083 -0.02 120.71 + 50. A(C 4,C 18,H 19) 117.89 -0.004250 0.31 118.20 + 51. D(C 2,C 1,C 0,C 13) 178.86 -0.001999 0.19 179.05 + 52. D(C 2,C 1,C 0,C 18) 4.80 0.003834 -0.25 4.55 + 53. D(H 5,C 1,C 0,C 13) 2.37 0.001145 -0.06 2.31 + 54. D(H 5,C 1,C 0,C 18) -171.69 0.006977 -0.49 -172.19 + 55. D(C 3,C 2,C 1,H 5) -169.33 0.008173 -0.64 -169.97 + 56. D(C 3,C 2,C 1,C 0) 14.06 0.011032 -0.86 13.20 + 57. D(H 6,C 2,C 1,H 5) 2.37 0.004432 -0.31 2.06 + 58. D(H 6,C 2,C 1,C 0) -174.24 0.007292 -0.53 -174.77 + 59. D(C 4,C 3,C 2,H 6) 161.67 -0.008907 0.67 162.34 + 60. D(C 4,C 3,C 2,C 1) -27.17 -0.014233 1.13 -26.04 + 61. D(C 8,C 3,C 2,H 6) 37.47 0.009305 -0.64 36.83 + 62. D(C 8,C 3,C 2,C 1) -151.37 0.003979 -0.18 -151.55 + 63. D(H 7,C 4,C 3,C 2) -157.56 0.013278 -1.06 -158.62 + 64. D(H 7,C 4,C 3,C 8) -39.52 -0.020014 1.44 -38.09 + 65. D(C 18,C 4,C 3,C 2) 26.20 0.012277 -0.96 25.25 + 66. D(C 18,C 4,C 3,C 8) 144.24 -0.021015 1.54 145.78 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.029898 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -115.45 0.017841 -3.37 -118.82 + 69. D(H 11,C 8,C 3,C 2) -90.07 -0.026330 1.33 -88.74 + 70. D(H 11,C 8,C 3,C 4) 154.48 0.021409 -2.04 152.44 + 71. D(H 10,C 9,C 8,C 3) 41.90 -0.010243 0.93 42.83 + 72. D(H 10,C 9,C 8,H 11) 154.82 0.009279 -0.82 154.00 + 73. D(H 12,C 9,C 8,C 3) -137.13 -0.009786 0.84 -136.29 + 74. D(H 12,C 9,C 8,H 11) -24.20 0.009736 -0.92 -25.12 + 75. D(H 14,C 13,C 0,C 1) -175.77 0.003083 -0.23 -176.00 + 76. D(H 14,C 13,C 0,C 18) -1.99 -0.003405 0.26 -1.73 + 77. D(C 15,C 13,C 0,C 1) 4.28 0.002929 -0.21 4.06 + 78. D(C 15,C 13,C 0,C 18) 178.06 -0.003559 0.27 178.33 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000069 0.01 0.03 + 80. D(H 16,C 15,C 13,H 14) -179.93 -0.000230 0.02 -179.91 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000016 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) 0.05 -0.000145 0.01 0.06 + 83. D(C 4,C 18,C 0,C 1) -5.94 -0.006875 0.54 -5.40 + 84. D(H 19,C 18,C 4,C 3) 172.32 -0.006853 0.50 172.82 + 85. D(H 19,C 18,C 0,C 1) 168.92 -0.011361 0.87 169.79 + 86. D(H 19,C 18,C 0,C 13) -5.28 -0.005215 0.40 -4.87 + 87. D(C 0,C 18,C 4,C 3) -12.68 -0.011013 0.81 -11.87 + 88. D(C 4,C 18,C 0,C 13) 179.86 -0.000730 0.07 179.94 + 89. D(C 0,C 18,C 4,H 7) 171.06 -0.011920 0.90 171.96 + 90. D(H 19,C 18,C 4,H 7) -3.93 -0.007760 0.60 -3.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.429230 -1.356406 -0.367597 + C -0.599128 -0.549695 0.163100 + C -0.694663 0.770396 -0.206701 + C 0.014659 1.404001 -1.330647 + C 1.190912 0.623800 -1.524664 + H -1.304579 -0.935759 0.913357 + H -1.472634 1.329393 0.331714 + H 2.026649 1.098999 -2.049359 + C 0.221255 2.887694 -1.004382 + C -0.953599 3.322958 1.604191 + H -1.134210 2.802610 3.027413 + H -0.653145 3.528287 -1.344819 + H -1.614363 4.224613 1.877266 + C 0.613650 -2.796442 0.000676 + H 1.502614 -3.242877 -0.454453 + C -0.170751 -3.509367 0.780938 + H -1.071511 -3.131612 1.265774 + H 0.046659 -4.551898 0.990149 + C 1.356161 -0.707848 -1.179006 + H 2.266792 -1.210846 -1.492950 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.811128 -2.563236 -0.694657 + 1 C 6.0000 0 12.011 -1.132187 -1.038773 0.308215 + 2 C 6.0000 0 12.011 -1.312724 1.455838 -0.390609 + 3 C 6.0000 0 12.011 0.027702 2.653177 -2.514558 + 4 C 6.0000 0 12.011 2.250498 1.178811 -2.881198 + 5 H 1.0000 0 1.008 -2.465297 -1.768328 1.725994 + 6 H 1.0000 0 1.008 -2.782874 2.512189 0.626849 + 7 H 1.0000 0 1.008 3.829812 2.076808 -3.872728 + 8 C 6.0000 0 12.011 0.418112 5.456951 -1.898007 + 9 C 6.0000 0 12.011 -1.802041 6.279480 3.031482 + 10 H 1.0000 0 1.008 -2.143346 5.296166 5.720982 + 11 H 1.0000 0 1.008 -1.234264 6.667495 -2.541339 + 12 H 1.0000 0 1.008 -3.050705 7.983361 3.547518 + 13 C 6.0000 0 12.011 1.159630 -5.284510 0.001278 + 14 H 1.0000 0 1.008 2.839529 -6.128150 -0.858792 + 15 C 6.0000 0 12.011 -0.322672 -6.631743 1.475760 + 16 H 1.0000 0 1.008 -2.024863 -5.917889 2.391967 + 17 H 1.0000 0 1.008 0.088173 -8.601841 1.871111 + 18 C 6.0000 0 12.011 2.562773 -1.337638 -2.227999 + 19 H 1.0000 0 1.008 4.283615 -2.288168 -2.821267 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.410653005930 0.00000000 0.00000000 + C 2 1 0 1.374234730544 119.91949456 0.00000000 + C 3 2 1 1.472361230798 125.82448043 13.18571077 + C 4 3 2 1.424755085092 105.42826534 333.99898827 + H 2 1 3 1.099814103318 121.56670898 183.26279250 + H 3 2 1 1.098911545204 113.95455326 185.21026380 + H 5 4 3 1.095251411553 117.23308260 201.35238507 + C 4 3 2 1.533126491330 108.59791057 208.34675997 + C 7 3 2 2.421341256885 121.63745781 122.81097742 + H 10 7 3 1.526087375347 100.60307564 251.12305968 + H 9 4 3 1.136147423606 112.22053917 271.30683730 + H 10 7 3 1.150722168687 130.29688985 153.69632678 + C 1 2 3 1.497778477876 123.16708577 179.04438734 + H 14 1 2 1.093940071495 112.96232342 184.00511342 + C 14 1 2 1.316189520665 126.38145363 4.06577795 + H 16 14 1 1.090474534798 124.62595002 0.02918634 + H 16 14 1 1.085314076963 121.01066625 179.99419133 + C 5 4 3 1.385666373563 126.20966602 25.21356009 + H 19 5 4 1.086653735500 118.21043681 172.80470554 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.665747851200 0.00000000 0.00000000 + C 2 1 0 2.596927284451 119.91949456 0.00000000 + C 3 2 1 2.782359496411 125.82448043 13.18571077 + C 4 3 2 2.692396918735 105.42826534 333.99898827 + H 2 1 3 2.078347453496 121.56670898 183.26279250 + H 3 2 1 2.076641865840 113.95455326 185.21026380 + H 5 4 3 2.069725215626 117.23308260 201.35238507 + C 4 3 2 2.897189197273 108.59791057 208.34675997 + C 7 3 2 4.575671852278 121.63745781 122.81097742 + H 10 7 3 2.883887195840 100.60307564 251.12305968 + H 9 4 3 2.147007478376 112.22053917 271.30683730 + H 10 7 3 2.174549755051 130.29688985 153.69632678 + C 1 2 3 2.830391132466 123.16708577 179.04438734 + H 14 1 2 2.067247142049 112.96232342 184.00511342 + C 14 1 2 2.487237734394 126.38145363 4.06577795 + H 16 14 1 2.060698226783 124.62595002 0.02918634 + H 16 14 1 2.050946374750 121.01066625 179.99419133 + C 5 4 3 2.618529959017 126.20966602 25.21356009 + H 19 5 4 2.053477962497 118.21043681 172.80470554 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.757e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.3257851171 0.000000000000 0.00557555 0.00032915 0.0145403 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.32620668 -0.0004215633 0.002712 0.002712 0.018361 0.001066 + *** Restarting incremental Fock matrix formation *** + 2 -379.32762007 -0.0014133901 0.003141 0.003273 0.007761 0.000451 + 3 -379.32783385 -0.0002137804 0.001226 0.002614 0.005280 0.000350 + 4 -379.32788893 -0.0000550839 0.000350 0.001061 0.001253 0.000087 + 5 -379.32789466 -0.0000057213 0.000204 0.001113 0.001590 0.000090 + 6 -379.32789770 -0.0000030461 0.000082 0.000289 0.000523 0.000025 + 7 -379.32789806 -0.0000003543 0.000052 0.000208 0.000449 0.000020 + 8 -379.32789821 -0.0000001485 0.000034 0.000129 0.000249 0.000012 + 9 -379.32789826 -0.0000000506 0.000020 0.000060 0.000081 0.000005 + 10 -379.32789827 -0.0000000104 0.000007 0.000018 0.000031 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.32789827 Eh -10322.03687 eV + Last Energy change ... -2.4444e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7662e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.327898268527 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008886246 -0.002952545 -0.007291937 + 2 C : -0.007331048 0.009015219 -0.000947886 + 3 C : 0.045246826 -0.023820245 0.039599307 + 4 C : -0.034753492 0.031505002 -0.121841784 + 5 C : -0.007097837 -0.015720437 0.043252670 + 6 H : -0.013421253 -0.004763798 0.010505903 + 7 H : -0.008141117 0.001890270 0.013149933 + 8 H : 0.007910427 0.005249346 0.001056840 + 9 C : 0.004323527 -0.010647104 0.026139300 + 10 C : 0.031950848 0.030208756 -0.147523222 + 11 H : -0.023528269 -0.037751510 0.129867851 + 12 H : 0.000315509 0.017621658 -0.004387831 + 13 H : -0.008786921 0.003547555 0.016595829 + 14 C : -0.003793659 -0.003344560 0.004093822 + 15 H : 0.007941409 0.000432393 -0.005554271 + 16 C : 0.002326726 0.004411549 -0.002811030 + 17 H : -0.007973367 -0.000429374 0.005775214 + 18 H : -0.000192895 -0.002916355 0.001052495 + 19 C : 0.001153700 -0.001835696 0.000897066 + 20 H : 0.004964641 0.000299874 -0.001628268 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.2620707784 +RMS gradient ... 0.0338331920 +MAX gradient ... 0.1475232218 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.776 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.627 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.327898269 Eh +Current gradient norm .... 0.262070778 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.743791070 +Lowest eigenvalues of augmented Hessian: + -0.145067609 0.001504075 0.001546091 0.002604180 0.009043449 +Length of the computed step .... 0.898655831 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.145068 + iter: 1 x= -0.222399 g= 9.279342 f(x)= 0.717582 + iter: 2 x= -0.320507 g= 3.052815 f(x)= 0.299505 + iter: 3 x= -0.420284 g= 1.142476 f(x)= 0.113994 + iter: 4 x= -0.484481 g= 0.542836 f(x)= 0.034848 + iter: 5 x= -0.501382 g= 0.365808 f(x)= 0.006182 + iter: 6 x= -0.502248 g= 0.332446 f(x)= 0.000288 + iter: 7 x= -0.502250 g= 0.330848 f(x)= 0.000001 + iter: 8 x= -0.502250 g= 0.330845 f(x)= 0.000000 + iter: 9 x= -0.502250 g= 0.330845 f(x)= -0.000000 +The output lambda is .... -0.502250 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0627593317 RMS(Int)= 0.0315676423 + Iter 1: RMS(Cart)= 0.0014796215 RMS(Int)= 0.0006272140 + Iter 2: RMS(Cart)= 0.0000622284 RMS(Int)= 0.0000436713 + Iter 3: RMS(Cart)= 0.0000044887 RMS(Int)= 0.0000032409 + Iter 4: RMS(Cart)= 0.0000003516 RMS(Int)= 0.0000002174 + Iter 5: RMS(Cart)= 0.0000000264 RMS(Int)= 0.0000000164 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000686300 RMS(Int)= 0.0000999914 + Iter 1: RMS(Cart)= 0.0000352781 RMS(Int)= 0.0000513982 + Iter 2: RMS(Cart)= 0.0000181339 RMS(Int)= 0.0000264198 + Iter 3: RMS(Cart)= 0.0000093212 RMS(Int)= 0.0000135803 + Iter 4: RMS(Cart)= 0.0000047913 RMS(Int)= 0.0000069806 + Iter 5: RMS(Cart)= 0.0000024628 RMS(Int)= 0.0000035881 + Iter 6: RMS(Cart)= 0.0000012659 RMS(Int)= 0.0000018444 + Iter 7: RMS(Cart)= 0.0000006507 RMS(Int)= 0.0000009480 + Iter 8: RMS(Cart)= 0.0000003345 RMS(Int)= 0.0000004873 + Iter 9: RMS(Cart)= 0.0000001719 RMS(Int)= 0.0000002505 + Iter 10: RMS(Cart)= 0.0000000884 RMS(Int)= 0.0000001288 + Iter 11: RMS(Cart)= 0.0000000454 RMS(Int)= 0.0000000662 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0535903728 0.0000050000 NO + RMS gradient 0.0175287103 0.0001000000 NO + MAX gradient 0.1367707842 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2604081311 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1378 Max(Angles) 2.19 + Max(Dihed) 3.40 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4107 0.008603 -0.0067 1.4040 + 2. B(C 2,C 1) 1.3742 -0.001407 0.0018 1.3760 + 3. B(C 3,C 2) 1.4724 0.040673 -0.0270 1.4453 + 4. B(C 4,C 3) 1.4248 0.008023 -0.0040 1.4207 + 5. B(H 5,C 1) 1.0998 0.017448 -0.0102 1.0897 + 6. B(H 6,C 2) 1.0989 0.013168 -0.0080 1.0909 + 7. B(H 7,C 4) 1.0953 0.007807 -0.0050 1.0903 + 8. B(C 8,C 3) 1.5331 0.007863 -0.0053 1.5278 + 9. B(C 9,C 8) 2.8939 -0.001408 0.0010 2.8948 + 10. B(H 10,C 9) 1.5261 0.136771 -0.1378 1.3883 + 11. B(H 11,C 8) 1.1361 0.011007 -0.0069 1.1292 + 12. B(H 12,C 9) 1.1507 0.011764 -0.0083 1.1424 + 13. B(C 13,C 0) 1.4978 0.002195 -0.0014 1.4963 + 14. B(H 14,C 13) 1.0939 0.008588 -0.0052 1.0888 + 15. B(C 15,C 13) 1.3162 0.005284 -0.0029 1.3132 + 16. B(H 16,C 15) 1.0905 0.009005 -0.0054 1.0851 + 17. B(H 17,C 15) 1.0853 0.002966 -0.0019 1.0834 + 18. B(C 18,C 0) 1.3922 0.001141 0.0004 1.3926 + 19. B(C 18,C 4) 1.3857 0.004333 -0.0034 1.3822 + 20. B(H 19,C 18) 1.0867 0.004492 -0.0027 1.0840 + 21. A(C 13,C 0,C 18) 120.61 0.003514 -0.27 120.34 + 22. A(C 1,C 0,C 18) 115.99 -0.002989 0.25 116.24 + 23. A(C 1,C 0,C 13) 123.17 -0.000980 0.07 123.24 + 24. A(C 0,C 1,C 2) 119.92 -0.004451 0.38 120.30 + 25. A(C 0,C 1,H 5) 121.57 0.004071 -0.35 121.21 + 26. A(C 2,C 1,H 5) 118.44 0.000238 -0.01 118.42 + 27. A(C 1,C 2,H 6) 113.95 -0.013826 1.06 115.01 + 28. A(C 1,C 2,C 3) 125.82 0.012723 -0.89 124.94 + 29. A(C 3,C 2,H 6) 119.75 0.000636 -0.12 119.63 + 30. A(C 2,C 3,C 8) 108.60 -0.008963 1.01 109.61 + 31. A(C 4,C 3,C 8) 116.59 0.002046 0.15 116.75 + 32. A(C 2,C 3,C 4) 105.43 -0.028881 2.09 107.52 + 33. A(C 3,C 4,H 7) 117.23 -0.007854 0.56 117.80 + 34. A(H 7,C 4,C 18) 116.45 -0.006622 0.50 116.95 + 35. A(C 3,C 4,C 18) 126.21 0.014501 -1.07 125.14 + 36. A(C 3,C 8,C 9) 106.42 -0.019480 1.03 107.46 + 37. A(C 3,C 8,H 11) 112.22 0.013636 -1.30 110.92 + 38. A(C 9,C 8,H 11) 82.69 0.002773 -1.46 81.23 + 39. A(H 10,C 9,H 12) 88.73 -0.022173 2.19 90.92 + 40. A(C 8,C 9,H 10) 146.87 0.011621 -1.16 145.71 + 41. A(C 8,C 9,H 12) 124.39 0.010546 -1.03 123.37 + 42. A(C 0,C 13,H 14) 112.96 -0.004328 0.35 113.31 + 43. A(C 0,C 13,C 15) 126.38 -0.000671 0.05 126.43 + 44. A(H 14,C 13,C 15) 120.66 0.004999 -0.40 120.25 + 45. A(C 13,C 15,H 16) 124.63 0.004864 -0.40 124.23 + 46. A(C 13,C 15,H 17) 121.01 -0.001486 0.11 121.13 + 47. A(H 16,C 15,H 17) 114.36 -0.003378 0.29 114.65 + 48. A(C 0,C 18,C 4) 120.91 0.002046 -0.11 120.80 + 49. A(C 0,C 18,H 19) 120.71 0.000773 -0.11 120.60 + 50. A(C 4,C 18,H 19) 118.21 -0.003080 0.25 118.46 + 51. D(C 2,C 1,C 0,C 13) 179.04 -0.001665 0.17 179.21 + 52. D(C 2,C 1,C 0,C 18) 4.54 0.003568 -0.28 4.27 + 53. D(H 5,C 1,C 0,C 13) 2.31 0.001314 -0.09 2.22 + 54. D(H 5,C 1,C 0,C 18) -172.20 0.006547 -0.53 -172.73 + 55. D(C 3,C 2,C 1,H 5) -169.98 0.007921 -0.71 -170.68 + 56. D(C 3,C 2,C 1,C 0) 13.19 0.010676 -0.94 12.24 + 57. D(H 6,C 2,C 1,H 5) 2.05 0.003814 -0.29 1.75 + 58. D(H 6,C 2,C 1,C 0) -174.79 0.006569 -0.53 -175.32 + 59. D(C 4,C 3,C 2,H 6) 162.40 -0.009136 0.77 163.17 + 60. D(C 4,C 3,C 2,C 1) -26.00 -0.014423 1.30 -24.70 + 61. D(C 8,C 3,C 2,H 6) 36.74 0.011285 -0.89 35.86 + 62. D(C 8,C 3,C 2,C 1) -151.65 0.005998 -0.36 -152.02 + 63. D(H 7,C 4,C 3,C 2) -158.65 0.013013 -1.18 -159.83 + 64. D(H 7,C 4,C 3,C 8) -38.11 -0.018661 1.56 -36.55 + 65. D(C 18,C 4,C 3,C 2) 25.21 0.012881 -1.14 24.07 + 66. D(C 18,C 4,C 3,C 8) 145.75 -0.018793 1.59 147.35 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.025582 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -118.84 0.017353 -3.40 -122.24 + 69. D(H 11,C 8,C 3,C 2) -88.69 -0.024743 1.46 -87.23 + 70. D(H 11,C 8,C 3,C 4) 152.47 0.018192 -1.93 150.53 + 71. D(H 10,C 9,C 8,C 3) 42.88 -0.008368 0.88 43.76 + 72. D(H 10,C 9,C 8,H 11) 153.96 0.007054 -0.71 153.25 + 73. D(H 12,C 9,C 8,C 3) -136.25 -0.007187 0.70 -135.54 + 74. D(H 12,C 9,C 8,H 11) -25.17 0.008235 -0.88 -26.05 + 75. D(H 14,C 13,C 0,C 1) -175.99 0.002759 -0.23 -176.23 + 76. D(H 14,C 13,C 0,C 18) -1.74 -0.003065 0.27 -1.47 + 77. D(C 15,C 13,C 0,C 1) 4.07 0.002621 -0.22 3.85 + 78. D(C 15,C 13,C 0,C 18) 178.32 -0.003203 0.28 178.61 + 79. D(H 16,C 15,C 13,C 0) 0.03 -0.000056 0.01 0.03 + 80. D(H 16,C 15,C 13,H 14) -179.91 -0.000198 0.02 -179.89 + 81. D(H 17,C 15,C 13,C 0) 179.99 0.000016 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) 0.06 -0.000126 0.01 0.07 + 83. D(C 4,C 18,C 0,C 1) -5.41 -0.005849 0.51 -4.90 + 84. D(H 19,C 18,C 4,C 3) 172.80 -0.006271 0.52 173.33 + 85. D(H 19,C 18,C 0,C 1) 169.76 -0.009685 0.84 170.60 + 86. D(H 19,C 18,C 0,C 13) -4.89 -0.004342 0.38 -4.52 + 87. D(C 0,C 18,C 4,C 3) -11.90 -0.009840 0.82 -11.08 + 88. D(C 4,C 18,C 0,C 13) 179.93 -0.000505 0.05 179.98 + 89. D(C 0,C 18,C 4,H 7) 171.93 -0.009921 0.86 172.79 + 90. D(H 19,C 18,C 4,H 7) -3.36 -0.006353 0.56 -2.80 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.431388 -1.365168 -0.365920 + C -0.589862 -0.568292 0.175029 + C -0.692777 0.758728 -0.173840 + C 0.020189 1.385970 -1.263568 + C 1.193416 0.620988 -1.503436 + H -1.286245 -0.966375 0.912544 + H -1.466259 1.316221 0.356213 + H 2.012145 1.101206 -2.039840 + C 0.223846 2.868246 -0.954472 + C -0.974919 3.390107 1.628297 + H -1.131765 2.939690 2.932086 + H -0.661789 3.479037 -1.297576 + H -1.632602 4.299061 1.843612 + C 0.615617 -2.809283 -0.020065 + H 1.495731 -3.254022 -0.481604 + C -0.163067 -3.531855 0.752054 + H -1.055238 -3.155981 1.242094 + H 0.052681 -4.575869 0.945138 + C 1.355194 -0.712660 -1.178000 + H 2.254317 -1.219749 -1.508745 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.815204 -2.579794 -0.691488 + 1 C 6.0000 0 12.011 -1.114678 -1.073917 0.330756 + 2 C 6.0000 0 12.011 -1.309159 1.433789 -0.328509 + 3 C 6.0000 0 12.011 0.038152 2.619104 -2.387798 + 4 C 6.0000 0 12.011 2.255230 1.173497 -2.841082 + 5 H 1.0000 0 1.008 -2.430652 -1.826184 1.724458 + 6 H 1.0000 0 1.008 -2.770828 2.487298 0.673146 + 7 H 1.0000 0 1.008 3.802403 2.080978 -3.854740 + 8 C 6.0000 0 12.011 0.423007 5.420200 -1.803691 + 9 C 6.0000 0 12.011 -1.842330 6.406373 3.077035 + 10 H 1.0000 0 1.008 -2.138725 5.555210 5.540839 + 11 H 1.0000 0 1.008 -1.250599 6.574427 -2.452062 + 12 H 1.0000 0 1.008 -3.085170 8.124049 3.483922 + 13 C 6.0000 0 12.011 1.163347 -5.308775 -0.037917 + 14 H 1.0000 0 1.008 2.826522 -6.149210 -0.910100 + 15 C 6.0000 0 12.011 -0.308151 -6.674239 1.421176 + 16 H 1.0000 0 1.008 -1.994112 -5.963940 2.347217 + 17 H 1.0000 0 1.008 0.099552 -8.647140 1.786051 + 18 C 6.0000 0 12.011 2.560946 -1.346733 -2.226097 + 19 H 1.0000 0 1.008 4.260042 -2.304992 -2.851115 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403776318207 0.00000000 0.00000000 + C 2 1 0 1.375966530871 120.27706094 0.00000000 + C 3 2 1 1.445427694505 124.94364145 12.24104302 + C 4 3 2 1.420984409354 107.51182213 335.35169513 + H 2 1 3 1.089654828227 121.22302075 183.00644397 + H 3 2 1 1.090884560715 115.00546089 184.66959148 + H 5 4 3 1.090255107046 117.77156691 200.12811013 + C 4 3 2 1.527795108099 109.52652794 207.86654818 + C 7 3 2 2.482058044412 122.38948778 124.60817328 + H 10 7 3 1.388287056113 100.82829574 251.00273243 + H 9 4 3 1.129218057595 111.02427283 272.80016022 + H 10 7 3 1.142412185464 130.34843453 150.40041164 + C 1 2 3 1.496336745933 123.25432225 179.20658323 + H 14 1 2 1.088766804494 113.31393111 183.77956035 + C 14 1 2 1.313250127655 126.43463985 3.85469250 + H 16 14 1 1.085076373232 124.22608505 0.03463665 + H 16 14 1 1.083417446681 121.12529227 179.99229040 + C 5 4 3 1.382280108879 125.19038046 24.02318905 + H 19 5 4 1.083953051488 118.46348730 173.30260028 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.652752794696 0.00000000 0.00000000 + C 2 1 0 2.600199912789 120.27706094 0.00000000 + C 3 2 1 2.731462488999 124.94364145 12.24104302 + C 4 3 2 2.685271374251 107.51182213 335.35169513 + H 2 1 3 2.059149205853 121.22302075 183.00644397 + H 3 2 1 2.061473063475 115.00546089 184.66959148 + H 5 4 3 2.060283568425 117.77156691 200.12811013 + C 4 3 2 2.887114343052 109.52652794 207.86654818 + C 7 3 2 4.690409952436 122.38948778 124.60817328 + H 10 7 3 2.623482331322 100.82829574 251.00273243 + H 9 4 3 2.133912874333 111.02427283 272.80016022 + H 10 7 3 2.158846162581 130.34843453 150.40041164 + C 1 2 3 2.827666653937 123.25432225 179.20658323 + H 14 1 2 2.057471084198 113.31393111 183.77956035 + C 14 1 2 2.481683086605 126.43463985 3.85469250 + H 16 14 1 2.050497179796 124.22608505 0.03463665 + H 16 14 1 2.047362262940 121.12529227 179.99229040 + C 5 4 3 2.612130846149 125.19038046 24.02318905 + H 19 5 4 2.048374409341 118.46348730 173.30260028 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.732e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.3718059602 0.000000000000 0.00604116 0.00032455 0.0135976 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.37220981 -0.0004038450 0.002477 0.002477 0.019627 0.001052 + *** Restarting incremental Fock matrix formation *** + 2 -379.37356934 -0.0013595352 0.002884 0.002956 0.008481 0.000445 + 3 -379.37377582 -0.0002064806 0.001163 0.002742 0.006184 0.000346 + 4 -379.37382938 -0.0000535596 0.000329 0.000991 0.001407 0.000081 + 5 -379.37383440 -0.0000050162 0.000225 0.001336 0.001980 0.000096 + 6 -379.37383725 -0.0000028543 0.000077 0.000262 0.000552 0.000024 + 7 -379.37383761 -0.0000003617 0.000054 0.000276 0.000575 0.000024 + 8 -379.37383780 -0.0000001888 0.000036 0.000124 0.000225 0.000011 + 9 -379.37383784 -0.0000000430 0.000019 0.000053 0.000068 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -379.37383785 Eh -10323.28695 eV + Last Energy change ... -9.1849e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8079e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.373837853706 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008082848 -0.001302484 -0.006709151 + 2 C : -0.008185559 0.007574945 0.000263386 + 3 C : 0.042179442 -0.014819607 0.034109769 + 4 C : -0.040481745 0.020730580 -0.105495030 + 5 C : -0.003681528 -0.008486667 0.039293178 + 6 H : -0.007245431 -0.001966618 0.004525100 + 7 H : -0.003848391 -0.000291216 0.008063781 + 8 H : 0.004997609 0.002864770 0.001926922 + 9 C : 0.003903803 -0.010341542 0.025443185 + 10 C : 0.027901710 0.025190379 -0.127008872 + 11 H : -0.021087761 -0.028977648 0.112119908 + 12 H : 0.002651081 0.012163726 -0.003843559 + 13 H : -0.006885612 0.001181363 0.014604602 + 14 C : -0.003043297 -0.004753813 0.003948839 + 15 H : 0.003945628 0.001224054 -0.003117914 + 16 C : 0.002142333 0.005608858 -0.003028947 + 17 H : -0.003850762 -0.001225540 0.003207620 + 18 H : -0.000334922 -0.001483448 0.000648319 + 19 C : 0.000235672 -0.004105835 0.002136734 + 20 H : 0.002604880 0.001215743 -0.001087868 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.2262749300 +RMS gradient ... 0.0292119679 +MAX gradient ... 0.1270088720 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.772 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.624 sec ( 91.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.373837854 Eh +Current gradient norm .... 0.226274930 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.791203367 +Lowest eigenvalues of augmented Hessian: + -0.105745082 0.001509456 0.001569025 0.002613097 0.009045018 +Length of the computed step .... 0.772940506 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.105745 + iter: 1 x= -0.179420 g= 6.887502 f(x)= 0.507437 + iter: 2 x= -0.266275 g= 2.367027 f(x)= 0.205587 + iter: 3 x= -0.342165 g= 0.962802 f(x)= 0.073068 + iter: 4 x= -0.378294 g= 0.523601 f(x)= 0.018917 + iter: 5 x= -0.383735 g= 0.407387 f(x)= 0.002217 + iter: 6 x= -0.383836 g= 0.392975 f(x)= 0.000040 + iter: 7 x= -0.383836 g= 0.392715 f(x)= 0.000000 + iter: 8 x= -0.383836 g= 0.392715 f(x)= 0.000000 +The output lambda is .... -0.383836 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0643494582 RMS(Int)= 0.6629886278 + Iter 1: RMS(Cart)= 0.0016218823 RMS(Int)= 0.0006301097 + Iter 2: RMS(Cart)= 0.0000615811 RMS(Int)= 0.0000434762 + Iter 3: RMS(Cart)= 0.0000042689 RMS(Int)= 0.0000035256 + Iter 4: RMS(Cart)= 0.0000003369 RMS(Int)= 0.0000002475 + Iter 5: RMS(Cart)= 0.0000000260 RMS(Int)= 0.0000000191 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000561123 RMS(Int)= 0.0000858477 + Iter 1: RMS(Cart)= 0.0000290102 RMS(Int)= 0.0000443839 + Iter 2: RMS(Cart)= 0.0000149985 RMS(Int)= 0.0000229470 + Iter 3: RMS(Cart)= 0.0000077544 RMS(Int)= 0.0000118639 + Iter 4: RMS(Cart)= 0.0000040091 RMS(Int)= 0.0000061338 + Iter 5: RMS(Cart)= 0.0000020728 RMS(Int)= 0.0000031712 + Iter 6: RMS(Cart)= 0.0000010716 RMS(Int)= 0.0000016396 + Iter 7: RMS(Cart)= 0.0000005541 RMS(Int)= 0.0000008477 + Iter 8: RMS(Cart)= 0.0000002865 RMS(Int)= 0.0000004383 + Iter 9: RMS(Cart)= 0.0000001481 RMS(Int)= 0.0000002266 + Iter 10: RMS(Cart)= 0.0000000766 RMS(Int)= 0.0000001171 + Iter 11: RMS(Cart)= 0.0000000396 RMS(Int)= 0.0000000606 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0459395852 0.0000050000 NO + RMS gradient 0.0146435601 0.0001000000 NO + MAX gradient 0.1170797306 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2566718189 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1358 Max(Angles) 2.58 + Max(Dihed) 3.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4038 0.005575 -0.0056 1.3982 + 2. B(C 2,C 1) 1.3760 -0.003752 0.0034 1.3793 + 3. B(C 3,C 2) 1.4454 0.024492 -0.0184 1.4270 + 4. B(C 4,C 3) 1.4210 0.003475 -0.0020 1.4190 + 5. B(H 5,C 1) 1.0897 0.008412 -0.0052 1.0844 + 6. B(H 6,C 2) 1.0909 0.006498 -0.0045 1.0864 + 7. B(H 7,C 4) 1.0903 0.004067 -0.0031 1.0872 + 8. B(C 8,C 3) 1.5278 0.004417 -0.0035 1.5243 + 9. B(C 9,C 8) 2.8948 -0.000694 0.0003 2.8951 + 10. B(H 10,C 9) 1.3883 0.117080 -0.1358 1.2525 + 11. B(H 11,C 8) 1.1292 0.005668 -0.0040 1.1252 + 12. B(H 12,C 9) 1.1424 0.007656 -0.0068 1.1356 + 13. B(C 13,C 0) 1.4963 0.000851 -0.0007 1.4956 + 14. B(H 14,C 13) 1.0888 0.004011 -0.0027 1.0861 + 15. B(C 15,C 13) 1.3133 0.000102 -0.0008 1.3125 + 16. B(H 16,C 15) 1.0851 0.004190 -0.0028 1.0822 + 17. B(H 17,C 15) 1.0834 0.001478 -0.0011 1.0823 + 18. B(C 18,C 0) 1.3924 -0.003017 0.0028 1.3952 + 19. B(C 18,C 4) 1.3823 0.003029 -0.0032 1.3791 + 20. B(H 19,C 18) 1.0840 0.001924 -0.0013 1.0827 + 21. A(C 13,C 0,C 18) 120.36 0.003000 -0.31 120.05 + 22. A(C 1,C 0,C 18) 116.19 -0.003257 0.34 116.53 + 23. A(C 1,C 0,C 13) 123.25 -0.000107 0.01 123.27 + 24. A(C 0,C 1,C 2) 120.28 -0.002544 0.28 120.56 + 25. A(C 0,C 1,H 5) 121.22 0.002754 -0.30 120.92 + 26. A(C 2,C 1,H 5) 118.43 -0.000329 0.03 118.47 + 27. A(C 1,C 2,H 6) 115.01 -0.010554 0.99 116.00 + 28. A(C 1,C 2,C 3) 124.94 0.010201 -0.88 124.07 + 29. A(C 3,C 2,H 6) 119.62 -0.000101 -0.05 119.57 + 30. A(C 2,C 3,C 8) 109.53 -0.008735 1.30 110.83 + 31. A(C 4,C 3,C 8) 116.51 0.000339 0.37 116.88 + 32. A(C 2,C 3,C 4) 107.51 -0.023227 2.07 109.58 + 33. A(C 3,C 4,H 7) 117.77 -0.005841 0.48 118.26 + 34. A(H 7,C 4,C 18) 116.93 -0.005761 0.54 117.47 + 35. A(C 3,C 4,C 18) 125.19 0.011595 -1.02 124.17 + 36. A(C 3,C 8,C 9) 107.47 -0.012908 0.73 108.20 + 37. A(C 3,C 8,H 11) 111.02 0.010220 -1.20 109.83 + 38. A(C 9,C 8,H 11) 81.30 0.002121 -1.55 79.76 + 39. A(H 10,C 9,H 12) 90.92 -0.020816 2.58 93.50 + 40. A(C 8,C 9,H 10) 145.71 0.010904 -1.37 144.34 + 41. A(C 8,C 9,H 12) 123.37 0.009903 -1.21 122.16 + 42. A(C 0,C 13,H 14) 113.31 -0.003036 0.31 113.62 + 43. A(C 0,C 13,C 15) 126.43 -0.000658 0.07 126.50 + 44. A(H 14,C 13,C 15) 120.25 0.003694 -0.37 119.88 + 45. A(C 13,C 15,H 16) 124.23 0.003607 -0.36 123.86 + 46. A(C 13,C 15,H 17) 121.13 -0.001048 0.09 121.22 + 47. A(H 16,C 15,H 17) 114.65 -0.002559 0.27 114.92 + 48. A(C 0,C 18,C 4) 120.78 0.000781 -0.00 120.78 + 49. A(C 0,C 18,H 19) 120.60 0.001360 -0.21 120.39 + 50. A(C 4,C 18,H 19) 118.46 -0.002351 0.24 118.70 + 51. D(C 2,C 1,C 0,C 13) 179.21 -0.001360 0.17 179.38 + 52. D(C 2,C 1,C 0,C 18) 4.26 0.003237 -0.32 3.94 + 53. D(H 5,C 1,C 0,C 13) 2.21 0.001356 -0.13 2.08 + 54. D(H 5,C 1,C 0,C 18) -172.73 0.005952 -0.62 -173.36 + 55. D(C 3,C 2,C 1,H 5) -170.68 0.007387 -0.85 -171.53 + 56. D(C 3,C 2,C 1,C 0) 12.24 0.009933 -1.13 11.12 + 57. D(H 6,C 2,C 1,H 5) 1.75 0.003214 -0.31 1.44 + 58. D(H 6,C 2,C 1,C 0) -175.33 0.005759 -0.59 -175.92 + 59. D(C 4,C 3,C 2,H 6) 163.25 -0.009212 0.99 164.24 + 60. D(C 4,C 3,C 2,C 1) -24.65 -0.014241 1.64 -23.01 + 61. D(C 8,C 3,C 2,H 6) 35.76 0.012213 -1.27 34.50 + 62. D(C 8,C 3,C 2,C 1) -152.13 0.007185 -0.62 -152.75 + 63. D(H 7,C 4,C 3,C 2) -159.87 0.012594 -1.45 -161.32 + 64. D(H 7,C 4,C 3,C 8) -36.57 -0.017389 1.87 -34.70 + 65. D(C 18,C 4,C 3,C 2) 24.02 0.012977 -1.47 22.55 + 66. D(C 18,C 4,C 3,C 8) 147.33 -0.017006 1.85 149.18 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.021968 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -122.26 0.015948 -3.80 -126.05 + 69. D(H 11,C 8,C 3,C 2) -87.20 -0.022586 1.75 -85.45 + 70. D(H 11,C 8,C 3,C 4) 150.54 0.015330 -2.05 148.50 + 71. D(H 10,C 9,C 8,C 3) 43.80 -0.006818 0.93 44.73 + 72. D(H 10,C 9,C 8,H 11) 153.21 0.005165 -0.65 152.57 + 73. D(H 12,C 9,C 8,C 3) -135.50 -0.005141 0.63 -134.87 + 74. D(H 12,C 9,C 8,H 11) -26.09 0.006842 -0.95 -27.04 + 75. D(H 14,C 13,C 0,C 1) -176.22 0.002398 -0.26 -176.48 + 76. D(H 14,C 13,C 0,C 18) -1.48 -0.002693 0.30 -1.18 + 77. D(C 15,C 13,C 0,C 1) 3.85 0.002274 -0.24 3.61 + 78. D(C 15,C 13,C 0,C 18) 178.60 -0.002817 0.32 178.91 + 79. D(H 16,C 15,C 13,C 0) 0.03 -0.000045 0.01 0.04 + 80. D(H 16,C 15,C 13,H 14) -179.89 -0.000171 0.02 -179.86 + 81. D(H 17,C 15,C 13,C 0) 179.99 0.000017 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) 0.07 -0.000110 0.01 0.09 + 83. D(C 4,C 18,C 0,C 1) -4.92 -0.004918 0.54 -4.38 + 84. D(H 19,C 18,C 4,C 3) 173.30 -0.005592 0.60 173.90 + 85. D(H 19,C 18,C 0,C 1) 170.57 -0.008176 0.89 171.46 + 86. D(H 19,C 18,C 0,C 13) -4.54 -0.003565 0.39 -4.15 + 87. D(C 0,C 18,C 4,C 3) -11.12 -0.008620 0.92 -10.19 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000307 0.03 180.01 + 89. D(C 0,C 18,C 4,H 7) 172.75 -0.008230 0.90 173.65 + 90. D(H 19,C 18,C 4,H 7) -2.83 -0.005201 0.58 -2.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.432969 -1.374267 -0.362533 + C -0.580402 -0.588110 0.193719 + C -0.689866 0.747673 -0.132177 + C 0.031298 1.373763 -1.192661 + C 1.198002 0.619569 -1.483010 + H -1.269706 -1.000777 0.922073 + H -1.460008 1.304553 0.394122 + H 2.000048 1.104633 -2.033818 + C 0.231450 2.857343 -0.905721 + C -0.999123 3.458778 1.644867 + H -1.132800 3.068647 2.827485 + H -0.668046 3.439032 -1.250279 + H -1.654997 4.372931 1.798907 + C 0.616767 -2.823580 -0.042313 + H 1.488464 -3.266525 -0.515030 + C -0.155756 -3.558020 0.723490 + H -1.039855 -3.184396 1.223500 + H 0.058625 -4.604477 0.897547 + C 1.353398 -0.716565 -1.178667 + H 2.239539 -1.230204 -1.529499 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.818193 -2.596988 -0.685088 + 1 C 6.0000 0 12.011 -1.096801 -1.111366 0.366075 + 2 C 6.0000 0 12.011 -1.303659 1.412897 -0.249779 + 3 C 6.0000 0 12.011 0.059144 2.596037 -2.253802 + 4 C 6.0000 0 12.011 2.263895 1.170816 -2.802484 + 5 H 1.0000 0 1.008 -2.399397 -1.891194 1.742466 + 6 H 1.0000 0 1.008 -2.759014 2.465248 0.744782 + 7 H 1.0000 0 1.008 3.779543 2.087453 -3.843360 + 8 C 6.0000 0 12.011 0.437377 5.399596 -1.711566 + 9 C 6.0000 0 12.011 -1.888070 6.536143 3.108347 + 10 H 1.0000 0 1.008 -2.140682 5.798903 5.343173 + 11 H 1.0000 0 1.008 -1.262425 6.498828 -2.362686 + 12 H 1.0000 0 1.008 -3.127491 8.263641 3.399442 + 13 C 6.0000 0 12.011 1.165521 -5.335793 -0.079960 + 14 H 1.0000 0 1.008 2.812789 -6.172838 -0.973265 + 15 C 6.0000 0 12.011 -0.294336 -6.723683 1.367198 + 16 H 1.0000 0 1.008 -1.965040 -6.017636 2.312079 + 17 H 1.0000 0 1.008 0.110786 -8.701201 1.696117 + 18 C 6.0000 0 12.011 2.557551 -1.354111 -2.227357 + 19 H 1.0000 0 1.008 4.232116 -2.324749 -2.890334 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397991406957 0.00000000 0.00000000 + C 2 1 0 1.379313210720 120.53839317 0.00000000 + C 3 2 1 1.427127378815 124.07867114 11.12389087 + C 4 3 2 1.419263781025 109.52959770 337.05317960 + H 2 1 3 1.084405498225 120.93195012 182.71079287 + H 3 2 1 1.086380900448 115.99037655 184.08025753 + H 5 4 3 1.087177586727 118.22964475 198.62393163 + C 4 3 2 1.524271530936 110.69942776 207.11760059 + C 7 3 2 2.533271026281 123.10097370 126.99638584 + H 10 7 3 1.252460863254 100.48006751 250.56456105 + H 9 4 3 1.125244802637 109.90945936 274.56403915 + H 10 7 3 1.135594206601 130.27418323 146.79192959 + C 1 2 3 1.495603795795 123.28692147 179.37428387 + H 14 1 2 1.086055545649 113.61996905 183.53375342 + C 14 1 2 1.312497235642 126.50174268 3.62573025 + H 16 14 1 1.082235796016 123.86367758 0.04006802 + H 16 14 1 1.082279240119 121.21825829 179.98950950 + C 5 4 3 1.379139596569 124.21552375 22.49666215 + H 19 5 4 1.082661403231 118.70783499 173.86846213 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.641820896724 0.00000000 0.00000000 + C 2 1 0 2.606524221161 120.53839317 0.00000000 + C 3 2 1 2.696879904181 124.07867114 11.12389087 + C 4 3 2 2.682019857930 109.52959770 337.05317960 + H 2 1 3 2.049229409764 120.93195012 182.71079287 + H 3 2 1 2.052962378970 115.99037655 184.08025753 + H 5 4 3 2.054467897851 118.22964475 198.62393163 + C 4 3 2 2.880455747202 110.69942776 207.11760059 + C 7 3 2 4.787188462668 123.10097370 126.99638584 + H 10 7 3 2.366808025004 100.48006751 250.56456105 + H 9 4 3 2.126404510603 109.90945936 274.56403915 + H 10 7 3 2.145962049743 130.27418323 146.79192959 + C 1 2 3 2.826281578905 123.28692147 179.37428387 + H 14 1 2 2.052347547504 113.61996905 183.53375342 + C 14 1 2 2.480260326892 126.50174268 3.62573025 + H 16 14 1 2.045129266797 123.86367758 0.04006802 + H 16 14 1 2.045211364253 121.21825829 179.98950950 + C 5 4 3 2.606196137963 124.21552375 22.49666215 + H 19 5 4 2.045933547874 118.70783499 173.86846213 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.717e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4071839863 0.000000000000 0.00716157 0.00035728 0.0129891 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.40765431 -0.0004703190 0.002633 0.002633 0.023705 0.001155 + *** Restarting incremental Fock matrix formation *** + 2 -379.40923941 -0.0015851073 0.003059 0.003097 0.010824 0.000484 + 3 -379.40947818 -0.0002387691 0.001237 0.002800 0.007663 0.000368 + 4 -379.40953889 -0.0000607095 0.000351 0.001025 0.001670 0.000082 + 5 -379.40954432 -0.0000054321 0.000255 0.001595 0.002557 0.000113 + 6 -379.40954779 -0.0000034680 0.000095 0.000260 0.000621 0.000027 + 7 -379.40954823 -0.0000004388 0.000060 0.000304 0.000572 0.000025 + 8 -379.40954845 -0.0000002205 0.000034 0.000126 0.000192 0.000011 + 9 -379.40954849 -0.0000000432 0.000017 0.000047 0.000069 0.000004 + 10 -379.40954850 -0.0000000075 0.000005 0.000009 0.000020 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.40954850 Eh -10324.25869 eV + Last Energy change ... -1.4101e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.0173e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.409548502799 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005812611 -0.000440356 -0.005061338 + 2 C : -0.007225680 0.005060971 0.000487701 + 3 C : 0.037918069 -0.007438750 0.029647108 + 4 C : -0.044088801 0.012795128 -0.091379356 + 5 C : 0.000473031 -0.003964550 0.034574961 + 6 H : -0.003700731 -0.000503879 0.001358278 + 7 H : -0.001532179 -0.001179797 0.004762956 + 8 H : 0.003242898 0.001280989 0.002092548 + 9 C : 0.004861622 -0.009649517 0.024310496 + 10 C : 0.021533169 0.013265407 -0.084435690 + 11 H : -0.015897817 -0.014971449 0.072604096 + 12 H : 0.003418051 0.008173866 -0.003449034 + 13 H : -0.005635457 0.000236430 0.012164183 + 14 C : -0.001949739 -0.004266178 0.002904880 + 15 H : 0.001715428 0.001318269 -0.001628137 + 16 C : 0.001484633 0.004901990 -0.002282649 + 17 H : -0.001606276 -0.001322990 0.001656798 + 18 H : -0.000363036 -0.000669025 0.000407063 + 19 C : 0.000213933 -0.004201990 0.002036573 + 20 H : 0.001326273 0.001575431 -0.000771437 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1698131088 +RMS gradient ... 0.0219227781 +MAX gradient ... 0.0913793559 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.769 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.621 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.409548503 Eh +Current gradient norm .... 0.169813109 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.841857156 +Lowest eigenvalues of augmented Hessian: + -0.056753116 0.001510823 0.001611777 0.002617612 0.009071822 +Length of the computed step .... 0.641083115 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.056753 + iter: 1 x= -0.101986 g= 7.096401 f(x)= 0.320988 + iter: 2 x= -0.154480 g= 2.482137 f(x)= 0.130299 + iter: 3 x= -0.193753 g= 1.099834 f(x)= 0.043194 + iter: 4 x= -0.206790 g= 0.687970 f(x)= 0.008969 + iter: 5 x= -0.207788 g= 0.599098 f(x)= 0.000598 + iter: 6 x= -0.207793 g= 0.592966 f(x)= 0.000003 + iter: 7 x= -0.207793 g= 0.592935 f(x)= 0.000000 + iter: 8 x= -0.207793 g= 0.592935 f(x)= 0.000000 +The output lambda is .... -0.207793 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0787635024 RMS(Int)= 0.0316813344 + Iter 1: RMS(Cart)= 0.0031633321 RMS(Int)= 0.0011031737 + Iter 2: RMS(Cart)= 0.0001154223 RMS(Int)= 0.0000599864 + Iter 3: RMS(Cart)= 0.0000068536 RMS(Int)= 0.0000052111 + Iter 4: RMS(Cart)= 0.0000003839 RMS(Int)= 0.0000002398 + Iter 5: RMS(Cart)= 0.0000000314 RMS(Int)= 0.0000000209 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0002903254 RMS(Int)= 0.0004616995 + Iter 1: RMS(Cart)= 0.0001498885 RMS(Int)= 0.0002383790 + Iter 2: RMS(Cart)= 0.0000773886 RMS(Int)= 0.0001230806 + Iter 3: RMS(Cart)= 0.0000399575 RMS(Int)= 0.0000635504 + Iter 4: RMS(Cart)= 0.0000206313 RMS(Int)= 0.0000328133 + Iter 5: RMS(Cart)= 0.0000106527 RMS(Int)= 0.0000169427 + Iter 6: RMS(Cart)= 0.0000055004 RMS(Int)= 0.0000087482 + Iter 7: RMS(Cart)= 0.0000028401 RMS(Int)= 0.0000045170 + Iter 8: RMS(Cart)= 0.0000014664 RMS(Int)= 0.0000023323 + Iter 9: RMS(Cart)= 0.0000007572 RMS(Int)= 0.0000012043 + Iter 10: RMS(Cart)= 0.0000003910 RMS(Int)= 0.0000006218 + Iter 11: RMS(Cart)= 0.0000002019 RMS(Int)= 0.0000003211 + Iter 12: RMS(Cart)= 0.0000001042 RMS(Int)= 0.0000001658 + Iter 13: RMS(Cart)= 0.0000000538 RMS(Int)= 0.0000000856 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0357106491 0.0000050000 NO + RMS gradient 0.0101733811 0.0001000000 NO + MAX gradient 0.0749156821 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1974902993 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1045 Max(Angles) 3.59 + Max(Dihed) 5.71 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3980 0.003180 -0.0056 1.3924 + 2. B(C 2,C 1) 1.3793 -0.003634 0.0044 1.3837 + 3. B(C 3,C 2) 1.4271 0.013993 -0.0199 1.4073 + 4. B(C 4,C 3) 1.4193 0.001721 -0.0026 1.4166 + 5. B(H 5,C 1) 1.0844 0.003456 -0.0044 1.0800 + 6. B(H 6,C 2) 1.0864 0.002789 -0.0041 1.0822 + 7. B(H 7,C 4) 1.0872 0.001904 -0.0029 1.0843 + 8. B(C 8,C 3) 1.5243 0.002210 -0.0037 1.5205 + 9. B(C 9,C 8) 2.8951 -0.000012 -0.0012 2.8939 + 10. B(H 10,C 9) 1.2525 0.074916 -0.1045 1.1480 + 11. B(H 11,C 8) 1.1252 0.002549 -0.0035 1.1218 + 12. B(H 12,C 9) 1.1356 0.005095 -0.0084 1.1272 + 13. B(C 13,C 0) 1.4956 0.000175 -0.0005 1.4951 + 14. B(H 14,C 13) 1.0861 0.001548 -0.0022 1.0838 + 15. B(C 15,C 13) 1.3125 -0.001471 -0.0000 1.3125 + 16. B(H 16,C 15) 1.0822 0.001621 -0.0024 1.0799 + 17. B(H 17,C 15) 1.0823 0.000640 -0.0010 1.0812 + 18. B(C 18,C 0) 1.3949 -0.003686 0.0041 1.3990 + 19. B(C 18,C 4) 1.3791 0.001841 -0.0033 1.3759 + 20. B(H 19,C 18) 1.0827 0.000588 -0.0009 1.0817 + 21. A(C 13,C 0,C 18) 120.07 0.002393 -0.41 119.66 + 22. A(C 1,C 0,C 18) 116.48 -0.002887 0.49 116.97 + 23. A(C 1,C 0,C 13) 123.29 0.000217 -0.01 123.27 + 24. A(C 0,C 1,C 2) 120.54 -0.001336 0.32 120.86 + 25. A(C 0,C 1,H 5) 120.93 0.001767 -0.35 120.58 + 26. A(C 2,C 1,H 5) 118.48 -0.000526 0.06 118.53 + 27. A(C 1,C 2,H 6) 115.99 -0.007618 1.24 117.24 + 28. A(C 1,C 2,C 3) 124.08 0.007590 -1.11 122.97 + 29. A(C 3,C 2,H 6) 119.56 -0.000384 -0.03 119.53 + 30. A(C 2,C 3,C 8) 110.70 -0.008295 2.14 112.84 + 31. A(C 4,C 3,C 8) 116.60 -0.000799 0.85 117.45 + 32. A(C 2,C 3,C 4) 109.53 -0.017657 2.76 112.29 + 33. A(C 3,C 4,H 7) 118.23 -0.003933 0.55 118.78 + 34. A(H 7,C 4,C 18) 117.45 -0.004706 0.73 118.18 + 35. A(C 3,C 4,C 18) 124.22 0.008612 -1.28 122.93 + 36. A(C 3,C 8,C 9) 108.19 -0.008053 0.52 108.71 + 37. A(C 3,C 8,H 11) 109.91 0.007289 -1.46 108.45 + 38. A(C 9,C 8,H 11) 79.78 0.001622 -2.19 77.59 + 39. A(H 10,C 9,H 12) 93.50 -0.017954 3.59 97.09 + 40. A(C 8,C 9,H 10) 144.34 0.009414 -1.91 142.43 + 41. A(C 8,C 9,H 12) 122.16 0.008533 -1.68 120.48 + 42. A(C 0,C 13,H 14) 113.62 -0.001972 0.34 113.96 + 43. A(C 0,C 13,C 15) 126.50 -0.000615 0.10 126.60 + 44. A(H 14,C 13,C 15) 119.88 0.002588 -0.44 119.43 + 45. A(C 13,C 15,H 16) 123.86 0.002479 -0.42 123.44 + 46. A(C 13,C 15,H 17) 121.22 -0.000649 0.10 121.32 + 47. A(H 16,C 15,H 17) 114.92 -0.001830 0.32 115.24 + 48. A(C 0,C 18,C 4) 120.77 0.000088 0.05 120.82 + 49. A(C 0,C 18,H 19) 120.40 0.001613 -0.34 120.06 + 50. A(C 4,C 18,H 19) 118.71 -0.001861 0.32 119.03 + 51. D(C 2,C 1,C 0,C 13) 179.37 -0.001113 0.26 179.63 + 52. D(C 2,C 1,C 0,C 18) 3.94 0.002809 -0.49 3.45 + 53. D(H 5,C 1,C 0,C 13) 2.09 0.001281 -0.21 1.88 + 54. D(H 5,C 1,C 0,C 18) -173.35 0.005203 -0.96 -174.31 + 55. D(C 3,C 2,C 1,H 5) -171.52 0.006618 -1.35 -172.87 + 56. D(C 3,C 2,C 1,C 0) 11.12 0.008892 -1.79 9.33 + 57. D(H 6,C 2,C 1,H 5) 1.44 0.002611 -0.42 1.02 + 58. D(H 6,C 2,C 1,C 0) -175.92 0.004884 -0.85 -176.77 + 59. D(C 4,C 3,C 2,H 6) 164.33 -0.009029 1.63 165.96 + 60. D(C 4,C 3,C 2,C 1) -22.95 -0.013618 2.71 -20.24 + 61. D(C 8,C 3,C 2,H 6) 34.40 0.012434 -2.23 32.17 + 62. D(C 8,C 3,C 2,C 1) -152.88 0.007844 -1.14 -154.03 + 63. D(H 7,C 4,C 3,C 2) -161.38 0.011862 -2.31 -163.69 + 64. D(H 7,C 4,C 3,C 8) -34.72 -0.015951 2.97 -31.74 + 65. D(C 18,C 4,C 3,C 2) 22.50 0.012559 -2.43 20.07 + 66. D(C 18,C 4,C 3,C 8) 149.16 -0.015255 2.86 152.01 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.018685 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -126.08 0.014021 -5.71 -131.79 + 69. D(H 11,C 8,C 3,C 2) -85.44 -0.019955 2.69 -82.74 + 70. D(H 11,C 8,C 3,C 4) 148.49 0.012750 -3.02 145.47 + 71. D(H 10,C 9,C 8,C 3) 44.77 -0.005406 1.32 46.10 + 72. D(H 10,C 9,C 8,H 11) 152.53 0.003434 -0.72 151.81 + 73. D(H 12,C 9,C 8,C 3) -134.83 -0.003347 0.67 -134.16 + 74. D(H 12,C 9,C 8,H 11) -27.07 0.005493 -1.37 -28.45 + 75. D(H 14,C 13,C 0,C 1) -176.47 0.002005 -0.38 -176.85 + 76. D(H 14,C 13,C 0,C 18) -1.19 -0.002286 0.45 -0.74 + 77. D(C 15,C 13,C 0,C 1) 3.63 0.001896 -0.35 3.27 + 78. D(C 15,C 13,C 0,C 18) 178.90 -0.002395 0.48 179.38 + 79. D(H 16,C 15,C 13,C 0) 0.04 -0.000031 0.01 0.05 + 80. D(H 16,C 15,C 13,H 14) -179.86 -0.000143 0.03 -179.83 + 81. D(H 17,C 15,C 13,C 0) 179.99 0.000020 -0.01 179.98 + 82. D(H 17,C 15,C 13,H 14) 0.09 -0.000092 0.02 0.11 + 83. D(C 4,C 18,C 0,C 1) -4.40 -0.004086 0.81 -3.59 + 84. D(H 19,C 18,C 4,C 3) 173.87 -0.004833 0.92 174.79 + 85. D(H 19,C 18,C 0,C 1) 171.42 -0.006756 1.32 172.74 + 86. D(H 19,C 18,C 0,C 13) -4.17 -0.002873 0.56 -3.61 + 87. D(C 0,C 18,C 4,C 3) -10.24 -0.007317 1.38 -8.86 + 88. D(C 4,C 18,C 0,C 13) -179.99 -0.000203 0.06 -179.93 + 89. D(C 0,C 18,C 4,H 7) 173.60 -0.006648 1.27 174.87 + 90. D(H 19,C 18,C 4,H 7) -2.29 -0.004164 0.81 -1.47 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.435767 -1.385188 -0.357546 + C -0.564760 -0.610690 0.222770 + C -0.680331 0.736031 -0.073167 + C 0.054998 1.361872 -1.097322 + C 1.205084 0.617534 -1.460291 + H -1.245513 -1.041304 0.942171 + H -1.444881 1.294134 0.451439 + H 1.983571 1.107833 -2.034099 + C 0.249554 2.849340 -0.849063 + C -1.036695 3.548761 1.647147 + H -1.151011 3.210096 2.738027 + H -0.669492 3.391825 -1.194573 + H -1.690108 4.464600 1.716678 + C 0.616537 -2.841570 -0.071744 + H 1.475394 -3.283359 -0.563522 + C -0.147158 -3.590540 0.688818 + H -1.018987 -3.218870 1.206377 + H 0.064032 -4.640609 0.836640 + C 1.349256 -0.722498 -1.183591 + H 2.214742 -1.247396 -1.565147 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.823480 -2.617626 -0.675663 + 1 C 6.0000 0 12.011 -1.067242 -1.154038 0.420974 + 2 C 6.0000 0 12.011 -1.285639 1.390896 -0.138266 + 3 C 6.0000 0 12.011 0.103932 2.573566 -2.073639 + 4 C 6.0000 0 12.011 2.277279 1.166970 -2.759550 + 5 H 1.0000 0 1.008 -2.353678 -1.967779 1.780445 + 6 H 1.0000 0 1.008 -2.730429 2.445559 0.853095 + 7 H 1.0000 0 1.008 3.748406 2.093501 -3.843890 + 8 C 6.0000 0 12.011 0.471589 5.384472 -1.604497 + 9 C 6.0000 0 12.011 -1.959070 6.706186 3.112657 + 10 H 1.0000 0 1.008 -2.175095 6.066202 5.174121 + 11 H 1.0000 0 1.008 -1.265157 6.409620 -2.257417 + 12 H 1.0000 0 1.008 -3.193841 8.436871 3.244051 + 13 C 6.0000 0 12.011 1.165085 -5.369789 -0.135577 + 14 H 1.0000 0 1.008 2.788091 -6.204650 -1.064903 + 15 C 6.0000 0 12.011 -0.278088 -6.785137 1.301678 + 16 H 1.0000 0 1.008 -1.925607 -6.082782 2.279723 + 17 H 1.0000 0 1.008 0.121003 -8.769481 1.581020 + 18 C 6.0000 0 12.011 2.549725 -1.365324 -2.236663 + 19 H 1.0000 0 1.008 4.185256 -2.357236 -2.957699 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392001251926 0.00000000 0.00000000 + C 2 1 0 1.383688159845 120.82368478 0.00000000 + C 3 2 1 1.407579837526 123.00597110 9.36803176 + C 4 3 2 1.417209406400 112.13362013 339.88274289 + H 2 1 3 1.079995302180 120.59166320 182.25538641 + H 3 2 1 1.082232416201 117.20978616 183.23529148 + H 5 4 3 1.084292525280 118.73008329 196.18971039 + C 4 3 2 1.520540528776 112.51957956 205.72699872 + C 7 3 2 2.584506868355 124.23330658 130.72258262 + H 10 7 3 1.147945846486 99.58761322 249.52486140 + H 9 4 3 1.121746061176 108.54013465 277.25871553 + H 10 7 3 1.127184107703 130.22427199 141.66326933 + C 1 2 3 1.495127949181 123.31110344 179.63060983 + H 14 1 2 1.083817342657 113.96222342 183.18023015 + C 14 1 2 1.312493999113 126.60377841 3.29900606 + H 16 14 1 1.079857822395 123.44247336 0.04594817 + H 16 14 1 1.081248266830 121.31641091 179.98357768 + C 5 4 3 1.375876159176 123.02874361 19.95516122 + H 19 5 4 1.081743076729 119.04484842 174.71603806 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.630501144215 0.00000000 0.00000000 + C 2 1 0 2.614791676856 120.82368478 0.00000000 + C 3 2 1 2.659940404553 123.00597110 9.36803176 + C 4 3 2 2.678137652513 112.13362013 339.88274289 + H 2 1 3 2.040895347042 120.59166320 182.25538641 + H 3 2 1 2.045122879872 117.20978616 183.23529148 + H 5 4 3 2.049015921836 118.73008329 196.18971039 + C 4 3 2 2.873405174914 112.51957956 205.72699872 + C 7 3 2 4.884010172429 124.23330658 130.72258262 + H 10 7 3 2.169303266432 99.58761322 249.52486140 + H 9 4 3 2.119792847427 108.54013465 277.25871553 + H 10 7 3 2.130069266067 130.22427199 141.66326933 + C 1 2 3 2.825382359123 123.31110344 179.63060983 + H 14 1 2 2.048117956817 113.96222342 183.18023015 + C 14 1 2 2.480254210738 126.60377841 3.29900606 + H 16 14 1 2.040635547899 123.44247336 0.04594817 + H 16 14 1 2.043263107086 121.31641091 179.98357768 + C 5 4 3 2.600029135034 123.02874361 19.95516122 + H 19 5 4 2.044198162284 119.04484842 174.71603806 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.701e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4267949339 0.000000000000 0.00836382 0.00046351 0.0177797 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.42762141 -0.0008264805 0.002560 0.002560 0.027529 0.001496 + *** Restarting incremental Fock matrix formation *** + 2 -379.43043045 -0.0028090388 0.002943 0.003247 0.012456 0.000628 + 3 -379.43086489 -0.0004344390 0.001168 0.003441 0.008708 0.000477 + 4 -379.43097589 -0.0001110000 0.000439 0.001258 0.002328 0.000110 + 5 -379.43098587 -0.0000099806 0.000338 0.002131 0.003681 0.000162 + 6 -379.43099270 -0.0000068267 0.000130 0.000345 0.000861 0.000037 + 7 -379.43099353 -0.0000008260 0.000085 0.000405 0.000704 0.000032 + 8 -379.43099392 -0.0000003919 0.000032 0.000142 0.000187 0.000012 + 9 -379.43099398 -0.0000000651 0.000013 0.000050 0.000066 0.000004 + 10 -379.43099399 -0.0000000097 0.000005 0.000010 0.000019 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.43099399 Eh -10324.84225 eV + Last Energy change ... -2.0739e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.2099e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.430993994150 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002831456 0.000249523 -0.002830871 + 2 C : -0.005258133 0.002081721 0.000369864 + 3 C : 0.032297957 0.001025217 0.023470124 + 4 C : -0.047162048 0.003572458 -0.072662627 + 5 C : 0.005180092 0.000380701 0.027898946 + 6 H : -0.000485255 0.000820319 -0.001333094 + 7 H : 0.000517218 -0.001615651 0.001450609 + 8 H : 0.001496410 -0.000194616 0.001887931 + 9 C : 0.006735794 -0.008359238 0.021961417 + 10 C : 0.011101893 0.000527030 -0.024188225 + 11 H : -0.007715905 -0.000250691 0.017981395 + 12 H : 0.003599176 0.003931227 -0.002676324 + 13 H : -0.003535680 -0.000647760 0.007001084 + 14 C : -0.000509275 -0.002878153 0.001279704 + 15 H : -0.000217627 0.001109853 -0.000216568 + 16 C : 0.000501437 0.003189145 -0.001012920 + 17 H : 0.000307636 -0.001133479 0.000180581 + 18 H : -0.000337544 0.000037229 0.000199521 + 19 C : 0.000377929 -0.003503798 0.001582366 + 20 H : 0.000274469 0.001658965 -0.000342912 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1086644475 +RMS gradient ... 0.0140285198 +MAX gradient ... 0.0726626265 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.763 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.616 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.430993994 Eh +Current gradient norm .... 0.108664447 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.825959648 +Lowest eigenvalues of augmented Hessian: + -0.029719734 0.001510158 0.001681904 0.002621020 0.009076220 +Length of the computed step .... 0.682514267 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.029720 + iter: 1 x= -0.053217 g= 15.994386 f(x)= 0.375826 + iter: 2 x= -0.079707 g= 5.658483 f(x)= 0.149892 + iter: 3 x= -0.100099 g= 2.462303 f(x)= 0.050212 + iter: 4 x= -0.107570 g= 1.485122 f(x)= 0.011096 + iter: 5 x= -0.108264 g= 1.259648 f(x)= 0.000874 + iter: 6 x= -0.108269 g= 1.241132 f(x)= 0.000006 + iter: 7 x= -0.108269 g= 1.240995 f(x)= 0.000000 + iter: 8 x= -0.108269 g= 1.240995 f(x)= -0.000000 +The output lambda is .... -0.108269 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0903604601 RMS(Int)= 0.6623410837 + Iter 1: RMS(Cart)= 0.0051098452 RMS(Int)= 0.0017332427 + Iter 2: RMS(Cart)= 0.0002056172 RMS(Int)= 0.0000820514 + Iter 3: RMS(Cart)= 0.0000148329 RMS(Int)= 0.0000083908 + Iter 4: RMS(Cart)= 0.0000008201 RMS(Int)= 0.0000004491 + Iter 5: RMS(Cart)= 0.0000000857 RMS(Int)= 0.0000000500 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0006880931 RMS(Int)= 0.0011441932 + Iter 1: RMS(Cart)= 0.0003561010 RMS(Int)= 0.0005922153 + Iter 2: RMS(Cart)= 0.0001843119 RMS(Int)= 0.0003065406 + Iter 3: RMS(Cart)= 0.0000954030 RMS(Int)= 0.0001586759 + Iter 4: RMS(Cart)= 0.0000493838 RMS(Int)= 0.0000821375 + Iter 5: RMS(Cart)= 0.0000255632 RMS(Int)= 0.0000425183 + Iter 6: RMS(Cart)= 0.0000132327 RMS(Int)= 0.0000220096 + Iter 7: RMS(Cart)= 0.0000068499 RMS(Int)= 0.0000113933 + Iter 8: RMS(Cart)= 0.0000035459 RMS(Int)= 0.0000058978 + Iter 9: RMS(Cart)= 0.0000018355 RMS(Int)= 0.0000030530 + Iter 10: RMS(Cart)= 0.0000009502 RMS(Int)= 0.0000015804 + Iter 11: RMS(Cart)= 0.0000004919 RMS(Int)= 0.0000008181 + Iter 12: RMS(Cart)= 0.0000002546 RMS(Int)= 0.0000004235 + Iter 13: RMS(Cart)= 0.0000001318 RMS(Int)= 0.0000002192 + Iter 14: RMS(Cart)= 0.0000000682 RMS(Int)= 0.0000001135 + Iter 15: RMS(Cart)= 0.0000000353 RMS(Int)= 0.0000000587 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0214454914 0.0000050000 NO + RMS gradient 0.0051467644 0.0001000000 NO + MAX gradient 0.0207148410 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1367554201 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0174 Max(Angles) 3.39 + Max(Dihed) 7.84 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3920 0.000758 -0.0040 1.3880 + 2. B(C 2,C 1) 1.3837 -0.002724 0.0037 1.3874 + 3. B(C 3,C 2) 1.4076 0.002314 -0.0174 1.3902 + 4. B(C 4,C 3) 1.4172 0.000565 -0.0045 1.4128 + 5. B(H 5,C 1) 1.0800 -0.000909 -0.0037 1.0763 + 6. B(H 6,C 2) 1.0822 -0.000495 -0.0043 1.0780 + 7. B(H 7,C 4) 1.0843 -0.000013 -0.0027 1.0816 + 8. B(C 8,C 3) 1.5205 -0.000113 -0.0040 1.5165 + 9. B(C 9,C 8) 2.8939 0.000662 -0.0038 2.8901 + 10. B(H 10,C 9) 1.1479 0.017930 -0.0150 1.1329 + 11. B(H 11,C 8) 1.1217 -0.000223 -0.0031 1.1186 + 12. B(H 12,C 9) 1.1272 0.001955 -0.0080 1.1192 + 13. B(C 13,C 0) 1.4951 -0.000265 -0.0005 1.4947 + 14. B(H 14,C 13) 1.0838 -0.000527 -0.0021 1.0817 + 15. B(C 15,C 13) 1.3125 -0.001835 -0.0008 1.3117 + 16. B(H 16,C 15) 1.0799 -0.000552 -0.0022 1.0776 + 17. B(H 17,C 15) 1.0812 -0.000075 -0.0010 1.0803 + 18. B(C 18,C 0) 1.3986 -0.003455 0.0044 1.4029 + 19. B(C 18,C 4) 1.3759 0.000547 -0.0028 1.3731 + 20. B(H 19,C 18) 1.0817 -0.000464 -0.0009 1.0809 + 21. A(C 13,C 0,C 18) 119.70 0.001613 -0.49 119.21 + 22. A(C 1,C 0,C 18) 116.88 -0.002342 0.69 117.56 + 23. A(C 1,C 0,C 13) 123.31 0.000552 -0.10 123.22 + 24. A(C 0,C 1,C 2) 120.82 -0.000116 0.37 121.20 + 25. A(C 0,C 1,H 5) 120.59 0.000710 -0.39 120.21 + 26. A(C 2,C 1,H 5) 118.55 -0.000657 0.05 118.59 + 27. A(C 1,C 2,H 6) 117.21 -0.004098 1.39 118.60 + 28. A(C 1,C 2,C 3) 123.01 0.004395 -1.28 121.73 + 29. A(C 3,C 2,H 6) 119.50 -0.000619 0.07 119.58 + 30. A(C 2,C 3,C 8) 112.52 -0.007725 3.29 115.81 + 31. A(C 4,C 3,C 8) 116.86 -0.001915 1.77 118.63 + 32. A(C 2,C 3,C 4) 112.13 -0.010498 3.39 115.52 + 33. A(C 3,C 4,H 7) 118.73 -0.001804 0.61 119.34 + 34. A(H 7,C 4,C 18) 118.14 -0.003232 0.85 118.98 + 35. A(C 3,C 4,C 18) 123.03 0.004994 -1.44 121.58 + 36. A(C 3,C 8,C 9) 108.69 -0.004054 0.11 108.80 + 37. A(C 3,C 8,H 11) 108.54 0.003962 -1.61 106.93 + 38. A(C 9,C 8,H 11) 77.56 0.001077 -2.74 74.82 + 39. A(H 10,C 9,H 12) 97.09 -0.010857 3.39 100.48 + 40. A(C 8,C 9,H 10) 142.43 0.005748 -1.83 140.61 + 41. A(C 8,C 9,H 12) 120.48 0.005115 -1.56 118.92 + 42. A(C 0,C 13,H 14) 113.96 -0.000810 0.33 114.29 + 43. A(C 0,C 13,C 15) 126.60 -0.000475 0.11 126.71 + 44. A(H 14,C 13,C 15) 119.43 0.001285 -0.44 119.00 + 45. A(C 13,C 15,H 16) 123.44 0.001166 -0.41 123.04 + 46. A(C 13,C 15,H 17) 121.32 -0.000189 0.09 121.40 + 47. A(H 16,C 15,H 17) 115.24 -0.000977 0.32 115.56 + 48. A(C 0,C 18,C 4) 120.79 -0.000668 0.13 120.92 + 49. A(C 0,C 18,H 19) 120.07 0.001694 -0.40 119.66 + 50. A(C 4,C 18,H 19) 119.04 -0.001131 0.32 119.37 + 51. D(C 2,C 1,C 0,C 13) 179.63 -0.000791 0.39 180.02 + 52. D(C 2,C 1,C 0,C 18) 3.47 0.002231 -0.67 2.80 + 53. D(H 5,C 1,C 0,C 13) 1.89 0.001117 -0.28 1.61 + 54. D(H 5,C 1,C 0,C 18) -174.28 0.004138 -1.34 -175.62 + 55. D(C 3,C 2,C 1,H 5) -172.84 0.005448 -2.05 -174.89 + 56. D(C 3,C 2,C 1,C 0) 9.37 0.007287 -2.68 6.69 + 57. D(H 6,C 2,C 1,H 5) 1.03 0.001885 -0.46 0.57 + 58. D(H 6,C 2,C 1,C 0) -176.76 0.003725 -1.09 -177.85 + 59. D(C 4,C 3,C 2,H 6) 166.15 -0.008442 2.29 168.44 + 60. D(C 4,C 3,C 2,C 1) -20.12 -0.012276 4.09 -16.03 + 61. D(C 8,C 3,C 2,H 6) 31.99 0.012042 -3.40 28.60 + 62. D(C 8,C 3,C 2,C 1) -154.27 0.008208 -1.60 -155.87 + 63. D(H 7,C 4,C 3,C 2) -163.81 0.010582 -3.34 -167.15 + 64. D(H 7,C 4,C 3,C 8) -31.79 -0.013967 4.27 -27.52 + 65. D(C 18,C 4,C 3,C 2) 19.96 0.011484 -3.60 16.36 + 66. D(C 18,C 4,C 3,C 8) 151.98 -0.013065 4.01 155.99 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.014893 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -131.85 0.011001 -7.84 -139.68 + 69. D(H 11,C 8,C 3,C 2) -82.74 -0.016059 3.52 -79.22 + 70. D(H 11,C 8,C 3,C 4) 145.41 0.009834 -4.31 141.10 + 71. D(H 10,C 9,C 8,C 3) 46.14 -0.003666 1.71 47.86 + 72. D(H 10,C 9,C 8,H 11) 151.76 0.001408 -0.50 151.25 + 73. D(H 12,C 9,C 8,C 3) -134.11 -0.001263 0.31 -133.80 + 74. D(H 12,C 9,C 8,H 11) -28.50 0.003810 -1.91 -30.40 + 75. D(H 14,C 13,C 0,C 1) -176.82 0.001497 -0.53 -177.35 + 76. D(H 14,C 13,C 0,C 18) -0.76 -0.001752 0.65 -0.11 + 77. D(C 15,C 13,C 0,C 1) 3.30 0.001411 -0.49 2.81 + 78. D(C 15,C 13,C 0,C 18) 179.36 -0.001838 0.69 180.05 + 79. D(H 16,C 15,C 13,C 0) 0.05 -0.000008 0.00 0.05 + 80. D(H 16,C 15,C 13,H 14) -179.83 -0.000096 0.04 -179.79 + 81. D(H 17,C 15,C 13,C 0) 179.98 0.000022 -0.01 179.97 + 82. D(H 17,C 15,C 13,H 14) 0.11 -0.000065 0.03 0.14 + 83. D(C 4,C 18,C 0,C 1) -3.62 -0.003074 1.19 -2.44 + 84. D(H 19,C 18,C 4,C 3) 174.72 -0.003743 1.29 176.00 + 85. D(H 19,C 18,C 0,C 1) 172.65 -0.005013 1.87 174.52 + 86. D(H 19,C 18,C 0,C 13) -3.66 -0.002071 0.80 -2.86 + 87. D(C 0,C 18,C 4,C 3) -8.97 -0.005559 1.92 -7.06 + 88. D(C 4,C 18,C 0,C 13) -179.93 -0.000131 0.11 -179.82 + 89. D(C 0,C 18,C 4,H 7) 174.77 -0.004711 1.67 176.44 + 90. D(H 19,C 18,C 4,H 7) -1.54 -0.002895 1.04 -0.50 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.440560 -1.396801 -0.351577 + C -0.540841 -0.632707 0.262129 + C -0.660804 0.724626 0.000823 + C 0.096975 1.351795 -0.982686 + C 1.213619 0.614042 -1.439143 + H -1.211077 -1.081910 0.974412 + H -1.415494 1.285644 0.527827 + H 1.961244 1.108341 -2.044551 + C 0.283661 2.844606 -0.791913 + C -1.089966 3.650975 1.619720 + H -1.203049 3.348529 2.705650 + H -0.656738 3.340365 -1.140016 + H -1.738018 4.563171 1.594094 + C 0.613587 -2.861085 -0.106627 + H 1.453382 -3.302942 -0.625972 + C -0.138001 -3.623553 0.651196 + H -0.991580 -3.252753 1.194581 + H 0.066385 -4.677938 0.767244 + C 1.340689 -0.731296 -1.195393 + H 2.175464 -1.271107 -1.619797 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.832538 -2.639571 -0.664383 + 1 C 6.0000 0 12.011 -1.022040 -1.195643 0.495351 + 2 C 6.0000 0 12.011 -1.248738 1.369346 0.001555 + 3 C 6.0000 0 12.011 0.183257 2.554522 -1.857008 + 4 C 6.0000 0 12.011 2.293408 1.160371 -2.719587 + 5 H 1.0000 0 1.008 -2.288603 -2.044513 1.841372 + 6 H 1.0000 0 1.008 -2.674896 2.429515 0.997448 + 7 H 1.0000 0 1.008 3.706215 2.094460 -3.863642 + 8 C 6.0000 0 12.011 0.536042 5.375526 -1.496499 + 9 C 6.0000 0 12.011 -2.059737 6.899343 3.060828 + 10 H 1.0000 0 1.008 -2.273434 6.327802 5.112938 + 11 H 1.0000 0 1.008 -1.241055 6.312375 -2.154319 + 12 H 1.0000 0 1.008 -3.284379 8.623144 3.012402 + 13 C 6.0000 0 12.011 1.159512 -5.406668 -0.201496 + 14 H 1.0000 0 1.008 2.746494 -6.241655 -1.182915 + 15 C 6.0000 0 12.011 -0.260784 -6.847523 1.230582 + 16 H 1.0000 0 1.008 -1.873815 -6.146813 2.257431 + 17 H 1.0000 0 1.008 0.125450 -8.840022 1.449881 + 18 C 6.0000 0 12.011 2.533535 -1.381950 -2.258965 + 19 H 1.0000 0 1.008 4.111031 -2.402045 -3.060973 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.386946490044 0.00000000 0.00000000 + C 2 1 0 1.387453328543 121.11808642 0.00000000 + C 3 2 1 1.390992015553 121.81316191 6.79590170 + C 4 3 2 1.414046031302 115.03678160 344.23958149 + H 2 1 3 1.076265413955 120.23554740 181.61367465 + H 3 2 1 1.077975701711 118.52858188 182.18697328 + H 5 4 3 1.081570206827 119.21613157 192.56369079 + C 4 3 2 1.516486247556 114.95816966 203.55050707 + C 7 3 2 2.625450522691 125.83047007 136.04009800 + H 10 7 3 1.132919138089 98.38072219 246.93583166 + H 9 4 3 1.118616741393 107.07548160 280.77536115 + H 10 7 3 1.119254715333 130.76389039 135.24938658 + C 1 2 3 1.494679693372 123.30616439 180.02205160 + H 14 1 2 1.081762592131 114.28930268 182.71944566 + C 14 1 2 1.311692771047 126.71356909 2.87887268 + H 16 14 1 1.077662929343 123.03506718 0.04758684 + H 16 14 1 1.080262940228 121.40034497 179.97173239 + C 5 4 3 1.373133472799 121.79934374 16.09557389 + H 19 5 4 1.080909335763 119.41057999 175.81944020 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.620949028587 0.00000000 0.00000000 + C 2 1 0 2.621906814544 121.11808642 0.00000000 + C 3 2 1 2.628593963866 121.81316191 6.79590170 + C 4 3 2 2.672159739919 115.03678160 344.23958149 + H 2 1 3 2.033846879787 120.23554740 181.61367465 + H 3 2 1 2.037078855254 118.52858188 182.18697328 + H 5 4 3 2.043871485513 119.21613157 192.56369079 + C 4 3 2 2.865743693739 114.95816966 203.55050707 + C 7 3 2 4.961382466046 125.83047007 136.04009800 + H 10 7 3 2.140906902866 98.38072219 246.93583166 + H 9 4 3 2.113879290052 107.07548160 280.77536115 + H 10 7 3 2.115084886080 130.76389039 135.24938658 + C 1 2 3 2.824535278406 123.30616439 180.02205160 + H 14 1 2 2.044235041048 114.28930268 182.71944566 + C 14 1 2 2.478740109123 126.71356909 2.87887268 + H 16 14 1 2.036487801137 123.03506718 0.04758684 + H 16 14 1 2.041401109656 121.40034497 179.97173239 + C 5 4 3 2.594846208909 121.79934374 16.09557389 + H 19 5 4 2.042622620192 119.41057999 175.81944020 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4357914008 0.000000000000 0.00785321 0.00053891 0.0243921 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.43704981 -0.0012584131 0.002457 0.002457 0.024957 0.001741 + *** Restarting incremental Fock matrix formation *** + 2 -379.44135634 -0.0043065233 0.003135 0.003922 0.010290 0.000729 + 3 -379.44202740 -0.0006710590 0.001360 0.004253 0.006955 0.000537 + 4 -379.44219219 -0.0001647888 0.000514 0.001438 0.002560 0.000126 + 5 -379.44220620 -0.0000140196 0.000367 0.002221 0.004147 0.000193 + 6 -379.44221613 -0.0000099292 0.000137 0.000473 0.001019 0.000043 + 7 -379.44221728 -0.0000011489 0.000085 0.000464 0.000789 0.000036 + 8 -379.44221782 -0.0000005337 0.000032 0.000145 0.000189 0.000012 + 9 -379.44221789 -0.0000000764 0.000012 0.000048 0.000048 0.000004 + 10 -379.44221790 -0.0000000115 0.000006 0.000016 0.000025 0.000002 + 11 -379.44221791 -0.0000000025 0.000004 0.000010 0.000015 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -379.44221791 Eh -10325.14767 eV + Last Energy change ... 9.2314e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1442e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.442217906768 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000374203 0.000792204 -0.000223180 + 2 C : -0.002573111 -0.000786734 0.000268666 + 3 C : 0.024142594 0.008769874 0.017082803 + 4 C : -0.047196519 -0.004990471 -0.051139094 + 5 C : 0.009245839 0.003785877 0.019442259 + 6 H : 0.002358605 0.002111204 -0.003620539 + 7 H : 0.002621666 -0.002096829 -0.001798635 + 8 H : -0.000372666 -0.001532022 0.001495367 + 9 C : 0.008822664 -0.006671375 0.017879069 + 10 C : 0.002524487 0.005707083 -0.007932270 + 11 H : -0.002907099 -0.002546672 0.008234589 + 12 H : 0.003536911 -0.000201743 -0.001181750 + 13 H : -0.000151000 -0.002722689 0.000583601 + 14 C : 0.000030816 -0.002171202 0.000409356 + 15 H : -0.001990978 0.000823595 0.001182066 + 16 C : 0.000352206 0.002228335 -0.000598266 + 17 H : 0.002039072 -0.000853171 -0.001300934 + 18 H : -0.000256574 0.000720305 0.000005143 + 19 C : 0.000804504 -0.002029020 0.000891090 + 20 H : -0.000657215 0.001663452 0.000320660 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0838347137 +RMS gradient ... 0.0108230150 +MAX gradient ... 0.0511390939 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.761 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.613 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.442217907 Eh +Current gradient norm .... 0.083834714 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.864083231 +Lowest eigenvalues of augmented Hessian: + -0.019195703 0.001509860 0.001866031 0.002703603 0.009164205 +Length of the computed step .... 0.582523692 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.019196 + iter: 1 x= -0.037357 g= 13.729053 f(x)= 0.249334 + iter: 2 x= -0.056610 g= 5.093259 f(x)= 0.098062 + iter: 3 x= -0.068257 g= 2.497983 f(x)= 0.029095 + iter: 4 x= -0.070915 g= 1.756070 f(x)= 0.004667 + iter: 5 x= -0.071019 g= 1.630088 f(x)= 0.000170 + iter: 6 x= -0.071019 g= 1.625392 f(x)= 0.000000 + iter: 7 x= -0.071019 g= 1.625385 f(x)= 0.000000 + iter: 8 x= -0.071019 g= 1.625385 f(x)= 0.000000 +The output lambda is .... -0.071019 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0939314714 RMS(Int)= 0.6621032669 + Iter 1: RMS(Cart)= 0.0055999972 RMS(Int)= 0.0013675530 + Iter 2: RMS(Cart)= 0.0002146734 RMS(Int)= 0.0000759978 + Iter 3: RMS(Cart)= 0.0000189094 RMS(Int)= 0.0000063512 + Iter 4: RMS(Cart)= 0.0000009317 RMS(Int)= 0.0000004092 + Iter 5: RMS(Cart)= 0.0000000916 RMS(Int)= 0.0000000350 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0012581886 RMS(Int)= 0.0022011449 + Iter 1: RMS(Cart)= 0.0006616652 RMS(Int)= 0.0011577681 + Iter 2: RMS(Cart)= 0.0003480256 RMS(Int)= 0.0006090277 + Iter 3: RMS(Cart)= 0.0001830740 RMS(Int)= 0.0003203871 + Iter 4: RMS(Cart)= 0.0000963085 RMS(Int)= 0.0001685484 + Iter 5: RMS(Cart)= 0.0000506657 RMS(Int)= 0.0000886708 + Iter 6: RMS(Cart)= 0.0000266545 RMS(Int)= 0.0000466487 + Iter 7: RMS(Cart)= 0.0000140226 RMS(Int)= 0.0000245415 + Iter 8: RMS(Cart)= 0.0000073772 RMS(Int)= 0.0000129111 + Iter 9: RMS(Cart)= 0.0000038811 RMS(Int)= 0.0000067924 + Iter 10: RMS(Cart)= 0.0000020418 RMS(Int)= 0.0000035735 + Iter 11: RMS(Cart)= 0.0000010742 RMS(Int)= 0.0000018800 + Iter 12: RMS(Cart)= 0.0000005651 RMS(Int)= 0.0000009890 + Iter 13: RMS(Cart)= 0.0000002973 RMS(Int)= 0.0000005203 + Iter 14: RMS(Cart)= 0.0000001564 RMS(Int)= 0.0000002737 + Iter 15: RMS(Cart)= 0.0000000823 RMS(Int)= 0.0000001440 + Iter 16: RMS(Cart)= 0.0000000433 RMS(Int)= 0.0000000758 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0112239126 0.0000050000 NO + RMS gradient 0.0037657947 0.0001000000 NO + MAX gradient 0.0144304109 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1305275682 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0361 Max(Angles) 3.43 + Max(Dihed) 7.48 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3869 -0.001614 0.0021 1.3891 + 2. B(C 2,C 1) 1.3875 -0.001789 0.0003 1.3877 + 3. B(C 3,C 2) 1.3910 -0.007868 0.0184 1.4094 + 4. B(C 4,C 3) 1.4140 -0.000232 -0.0034 1.4107 + 5. B(H 5,C 1) 1.0763 -0.004746 0.0083 1.0846 + 6. B(H 6,C 2) 1.0780 -0.003806 0.0050 1.0830 + 7. B(H 7,C 4) 1.0816 -0.001795 0.0024 1.0840 + 8. B(C 8,C 3) 1.5165 -0.002667 0.0027 1.5192 + 9. B(C 9,C 8) 2.8902 0.001115 -0.0087 2.8814 + 10. B(H 10,C 9) 1.1329 0.008863 -0.0361 1.0968 + 11. B(H 11,C 8) 1.1186 -0.002695 0.0048 1.1234 + 12. B(H 12,C 9) 1.1193 -0.002145 0.0038 1.1231 + 13. B(C 13,C 0) 1.4947 -0.000762 0.0006 1.4953 + 14. B(H 14,C 13) 1.0818 -0.002450 0.0034 1.0852 + 15. B(C 15,C 13) 1.3117 -0.003535 -0.0012 1.3105 + 16. B(H 16,C 15) 1.0777 -0.002565 0.0034 1.0811 + 17. B(H 17,C 15) 1.0803 -0.000751 0.0008 1.0811 + 18. B(C 18,C 0) 1.4018 -0.002683 0.0015 1.4034 + 19. B(C 18,C 4) 1.3731 -0.001167 0.0006 1.3738 + 20. B(H 19,C 18) 1.0809 -0.001464 0.0019 1.0828 + 21. A(C 13,C 0,C 18) 119.30 0.000663 -0.31 118.99 + 22. A(C 1,C 0,C 18) 117.33 -0.001540 0.51 117.85 + 23. A(C 1,C 0,C 13) 123.31 0.000793 -0.16 123.14 + 24. A(C 0,C 1,C 2) 121.12 0.000943 -0.08 121.03 + 25. A(C 0,C 1,H 5) 120.24 -0.000235 -0.04 120.20 + 26. A(C 2,C 1,H 5) 118.63 -0.000739 0.13 118.76 + 27. A(C 1,C 2,H 6) 118.53 -0.000448 0.49 119.01 + 28. A(C 1,C 2,C 3) 121.81 0.000764 -0.55 121.26 + 29. A(C 3,C 2,H 6) 119.50 -0.000499 0.21 119.71 + 30. A(C 2,C 3,C 8) 114.96 -0.006894 3.43 118.39 + 31. A(C 4,C 3,C 8) 117.19 -0.003309 1.97 119.16 + 32. A(C 2,C 3,C 4) 115.04 -0.002636 1.45 116.48 + 33. A(C 3,C 4,H 7) 119.22 0.000254 -0.04 119.17 + 34. A(H 7,C 4,C 18) 118.89 -0.001558 0.48 119.37 + 35. A(C 3,C 4,C 18) 121.80 0.001258 -0.42 121.38 + 36. A(C 3,C 8,C 9) 108.73 -0.001923 -0.84 107.89 + 37. A(C 3,C 8,H 11) 107.08 0.000643 -0.41 106.66 + 38. A(C 9,C 8,H 11) 74.72 0.000383 -2.40 72.32 + 39. A(H 10,C 9,H 12) 100.47 -0.001439 0.29 100.76 + 40. A(C 8,C 9,H 10) 140.60 0.000900 -0.18 140.43 + 41. A(C 8,C 9,H 12) 118.91 0.000582 -0.13 118.79 + 42. A(C 0,C 13,H 14) 114.29 0.000367 -0.02 114.27 + 43. A(C 0,C 13,C 15) 126.71 -0.000365 0.09 126.81 + 44. A(H 14,C 13,C 15) 119.00 -0.000001 -0.07 118.93 + 45. A(C 13,C 15,H 16) 123.04 -0.000140 -0.00 123.03 + 46. A(C 13,C 15,H 17) 121.40 0.000217 -0.06 121.34 + 47. A(H 16,C 15,H 17) 115.56 -0.000077 0.07 115.63 + 48. A(C 0,C 18,C 4) 120.83 -0.001329 0.40 121.24 + 49. A(C 0,C 18,H 19) 119.68 0.001567 -0.51 119.17 + 50. A(C 4,C 18,H 19) 119.41 -0.000293 0.13 119.54 + 51. D(C 2,C 1,C 0,C 13) -179.98 -0.000436 0.24 -179.74 + 52. D(C 2,C 1,C 0,C 18) 2.86 0.001558 -0.61 2.25 + 53. D(H 5,C 1,C 0,C 13) 1.64 0.000883 -0.30 1.33 + 54. D(H 5,C 1,C 0,C 18) -175.52 0.002877 -1.15 -176.68 + 55. D(C 3,C 2,C 1,H 5) -174.79 0.003880 -1.96 -176.75 + 56. D(C 3,C 2,C 1,C 0) 6.80 0.005171 -2.49 4.30 + 57. D(H 6,C 2,C 1,H 5) 0.60 0.001217 -0.27 0.33 + 58. D(H 6,C 2,C 1,C 0) -177.81 0.002508 -0.81 -178.62 + 59. D(C 4,C 3,C 2,H 6) 168.89 -0.007210 2.68 171.58 + 60. D(C 4,C 3,C 2,C 1) -15.76 -0.009895 4.42 -11.34 + 61. D(C 8,C 3,C 2,H 6) 28.20 0.010888 -4.88 23.32 + 62. D(C 8,C 3,C 2,C 1) -156.45 0.008203 -3.15 -159.60 + 63. D(H 7,C 4,C 3,C 2) -167.44 0.008471 -3.58 -171.02 + 64. D(H 7,C 4,C 3,C 8) -27.66 -0.011497 4.92 -22.74 + 65. D(C 18,C 4,C 3,C 2) 16.10 0.009403 -3.94 12.16 + 66. D(C 18,C 4,C 3,C 8) 155.87 -0.010566 4.56 160.44 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.011095 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -139.81 0.007180 -7.48 -147.29 + 69. D(H 11,C 8,C 3,C 2) -79.22 -0.011218 3.08 -76.15 + 70. D(H 11,C 8,C 3,C 4) 140.97 0.007057 -4.40 136.56 + 71. D(H 10,C 9,C 8,C 3) 47.94 -0.001781 1.43 49.37 + 72. D(H 10,C 9,C 8,H 11) 151.17 -0.000595 0.46 151.63 + 73. D(H 12,C 9,C 8,C 3) -133.71 0.000811 -0.92 -134.63 + 74. D(H 12,C 9,C 8,H 11) -30.49 0.001998 -1.89 -32.38 + 75. D(H 14,C 13,C 0,C 1) -177.28 0.000936 -0.37 -177.65 + 76. D(H 14,C 13,C 0,C 18) -0.18 -0.001154 0.53 0.35 + 77. D(C 15,C 13,C 0,C 1) 2.88 0.000885 -0.34 2.54 + 78. D(C 15,C 13,C 0,C 18) 179.98 -0.001206 0.56 180.54 + 79. D(H 16,C 15,C 13,C 0) 0.05 0.000023 -0.02 0.02 + 80. D(H 16,C 15,C 13,H 14) -179.79 -0.000031 0.01 -179.78 + 81. D(H 17,C 15,C 13,C 0) 179.97 0.000025 -0.02 179.95 + 82. D(H 17,C 15,C 13,H 14) 0.14 -0.000029 0.01 0.15 + 83. D(C 4,C 18,C 0,C 1) -2.53 -0.002059 1.01 -1.52 + 84. D(H 19,C 18,C 4,C 3) 175.82 -0.002468 0.94 176.76 + 85. D(H 19,C 18,C 0,C 1) 174.29 -0.003231 1.47 175.76 + 86. D(H 19,C 18,C 0,C 13) -2.98 -0.001327 0.64 -2.34 + 87. D(C 0,C 18,C 4,C 3) -7.35 -0.003579 1.38 -5.97 + 88. D(C 4,C 18,C 0,C 13) -179.80 -0.000155 0.18 -179.62 + 89. D(C 0,C 18,C 4,H 7) 176.17 -0.002712 1.04 177.21 + 90. D(H 19,C 18,C 4,H 7) -0.66 -0.001602 0.61 -0.05 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.444607 -1.411749 -0.344257 + C -0.515292 -0.655961 0.315668 + C -0.630960 0.708828 0.091453 + C 0.156504 1.363777 -0.877815 + C 1.222348 0.611968 -1.416934 + H -1.180117 -1.124872 1.032912 + H -1.376807 1.268663 0.642143 + H 1.947505 1.106418 -2.053077 + C 0.326089 2.868179 -0.751656 + C -1.144953 3.730463 1.571361 + H -1.273556 3.479995 2.631406 + H -0.635089 3.330682 -1.104124 + H -1.795477 4.642493 1.491400 + C 0.606544 -2.884685 -0.143709 + H 1.427739 -3.323127 -0.701449 + C -0.130340 -3.659550 0.613893 + H -0.965827 -3.293991 1.194506 + H 0.066441 -4.719618 0.693572 + C 1.324762 -0.741561 -1.206554 + H 2.125880 -1.296352 -1.678741 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.840185 -2.667818 -0.650551 + 1 C 6.0000 0 12.011 -0.973761 -1.239588 0.596527 + 2 C 6.0000 0 12.011 -1.192343 1.339491 0.172820 + 3 C 6.0000 0 12.011 0.295749 2.577166 -1.658830 + 4 C 6.0000 0 12.011 2.309903 1.156452 -2.677617 + 5 H 1.0000 0 1.008 -2.230097 -2.125699 1.951921 + 6 H 1.0000 0 1.008 -2.601789 2.397425 1.213475 + 7 H 1.0000 0 1.008 3.680250 2.090828 -3.879753 + 8 C 6.0000 0 12.011 0.616220 5.420073 -1.420425 + 9 C 6.0000 0 12.011 -2.163647 7.049554 2.969442 + 10 H 1.0000 0 1.008 -2.406671 6.576237 4.972638 + 11 H 1.0000 0 1.008 -1.200145 6.294077 -2.086493 + 12 H 1.0000 0 1.008 -3.392960 8.773041 2.818338 + 13 C 6.0000 0 12.011 1.146202 -5.451265 -0.271570 + 14 H 1.0000 0 1.008 2.698036 -6.279800 -1.325546 + 15 C 6.0000 0 12.011 -0.246308 -6.915547 1.160090 + 16 H 1.0000 0 1.008 -1.825148 -6.224741 2.257288 + 17 H 1.0000 0 1.008 0.125555 -8.918786 1.310661 + 18 C 6.0000 0 12.011 2.503437 -1.401347 -2.280056 + 19 H 1.0000 0 1.008 4.017331 -2.449750 -3.172360 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.388567776981 0.00000000 0.00000000 + C 2 1 0 1.387912899945 121.06826841 0.00000000 + C 3 2 1 1.410155298706 121.41379719 4.37154705 + C 4 3 2 1.411343210280 115.90445426 348.68214227 + H 2 1 3 1.084577089059 120.17988115 181.06529881 + H 3 2 1 1.083034145344 118.91761518 181.40515313 + H 5 4 3 1.083979208974 119.10429793 188.98091156 + C 4 3 2 1.519177357013 117.72260803 200.28830740 + C 7 3 2 2.641526841452 126.88157382 143.39886416 + H 10 7 3 1.096799608058 96.71136874 241.09358269 + H 9 4 3 1.123390921854 106.62652568 283.91816082 + H 10 7 3 1.123109167148 132.91575360 129.64885616 + C 1 2 3 1.495321319534 123.17981841 180.30382220 + H 14 1 2 1.085203500783 114.26707570 182.37106273 + C 14 1 2 1.310486399906 126.80318805 2.56192953 + H 16 14 1 1.081101889764 123.03101947 0.02306826 + H 16 14 1 1.081118148562 121.33406309 179.95166180 + C 5 4 3 1.373604618766 121.51396241 12.15716055 + H 19 5 4 1.082840501552 119.55333304 176.73804799 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.624012816882 0.00000000 0.00000000 + C 2 1 0 2.622775278633 121.06826841 0.00000000 + C 3 2 1 2.664807320852 121.41379719 4.37154705 + C 4 3 2 2.667052148398 115.90445426 348.68214227 + H 2 1 3 2.049553669446 120.17988115 181.06529881 + H 3 2 1 2.046637928386 118.91761518 181.40515313 + H 5 4 3 2.048423839826 119.10429793 188.98091156 + C 4 3 2 2.870829153608 117.72260803 200.28830740 + C 7 3 2 4.991762305747 126.88157382 143.39886416 + H 10 7 3 2.072650883023 96.71136874 241.09358269 + H 9 4 3 2.122901183637 106.62652568 283.91816082 + H 10 7 3 2.122368744406 132.91575360 129.64885616 + C 1 2 3 2.825747776133 123.17981841 180.30382220 + H 14 1 2 2.050737416053 114.26707570 182.37106273 + C 14 1 2 2.476460398051 126.80318805 2.56192953 + H 16 14 1 2.042986494518 123.03101947 0.02306826 + H 16 14 1 2.043017219195 121.33406309 179.95166180 + C 5 4 3 2.595736545757 121.51396241 12.15716055 + H 19 5 4 2.046271994652 119.55333304 176.73804799 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.704e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4425171313 0.000000000000 0.00750672 0.00053288 0.0239665 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.44387372 -0.0013565908 0.003082 0.003082 0.024532 0.001723 + *** Restarting incremental Fock matrix formation *** + 2 -379.44851918 -0.0046454584 0.003910 0.004198 0.010289 0.000728 + 3 -379.44925094 -0.0007317555 0.001666 0.003880 0.007071 0.000547 + 4 -379.44943165 -0.0001807183 0.000593 0.001352 0.002561 0.000131 + 5 -379.44944662 -0.0000149639 0.000374 0.002141 0.003934 0.000190 + 6 -379.44945687 -0.0000102553 0.000169 0.000596 0.001039 0.000046 + 7 -379.44945832 -0.0000014481 0.000092 0.000529 0.000914 0.000042 + 8 -379.44945900 -0.0000006748 0.000027 0.000155 0.000269 0.000015 + 9 -379.44945910 -0.0000001001 0.000016 0.000051 0.000060 0.000005 + 10 -379.44945911 -0.0000000171 0.000007 0.000020 0.000031 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.44945912 Eh -10325.34471 eV + Last Energy change ... -2.7710e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0657e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.449459116310 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.003624641 0.000766010 0.002664611 + 2 C : 0.002675198 -0.003304539 -0.002565220 + 3 C : 0.008933064 -0.001814819 0.022960256 + 4 C : -0.029076960 0.006473820 -0.049926478 + 5 C : 0.010754633 -0.004709978 0.013380816 + 6 H : -0.002113238 -0.001280507 0.001566162 + 7 H : -0.001134511 -0.000083771 0.000683265 + 8 H : 0.000484122 0.000021882 -0.000546616 + 9 C : 0.012792398 -0.002972283 0.013357622 + 10 C : 0.001080637 -0.004820130 0.020285797 + 11 H : 0.000269412 0.004943250 -0.020381994 + 12 H : -0.000996764 0.001335766 -0.000621399 + 13 H : -0.002505186 0.000666312 0.000925303 + 14 C : -0.003254879 -0.002426105 0.002930351 + 15 H : 0.000419093 -0.000525102 -0.000333256 + 16 C : 0.003557901 0.003033947 -0.003316122 + 17 H : -0.000541199 0.000470260 0.000300125 + 18 H : 0.000135888 -0.000067129 -0.000086209 + 19 C : 0.001657707 0.004126859 -0.001485330 + 20 H : 0.000487326 0.000166258 0.000208315 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0753819594 +RMS gradient ... 0.0097317691 +MAX gradient ... 0.0499264775 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.749 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.602 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.449459116 Eh +Current gradient norm .... 0.075381959 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.840373664 +Lowest eigenvalues of augmented Hessian: + -0.016810880 0.001515281 0.001674982 0.002741992 0.009133234 +Length of the computed step .... 0.644960092 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.016811 + iter: 1 x= -0.030961 g= 23.036975 f(x)= 0.325974 + iter: 2 x= -0.046244 g= 8.365610 f(x)= 0.127854 + iter: 3 x= -0.056943 g= 3.817560 f(x)= 0.040843 + iter: 4 x= -0.060227 g= 2.449557 f(x)= 0.008044 + iter: 5 x= -0.060449 g= 2.164841 f(x)= 0.000480 + iter: 6 x= -0.060450 g= 2.147241 f(x)= 0.000002 + iter: 7 x= -0.060450 g= 2.147169 f(x)= 0.000000 + iter: 8 x= -0.060450 g= 2.147169 f(x)= -0.000000 +The output lambda is .... -0.060450 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0841680024 RMS(Int)= 0.0317300282 + Iter 1: RMS(Cart)= 0.0049116508 RMS(Int)= 0.0014960225 + Iter 2: RMS(Cart)= 0.0002152227 RMS(Int)= 0.0000830454 + Iter 3: RMS(Cart)= 0.0000175987 RMS(Int)= 0.0000079605 + Iter 4: RMS(Cart)= 0.0000009728 RMS(Int)= 0.0000004222 + Iter 5: RMS(Cart)= 0.0000000835 RMS(Int)= 0.0000000390 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0005104803 RMS(Int)= 0.0009022641 + Iter 1: RMS(Cart)= 0.0002664811 RMS(Int)= 0.0004710335 + Iter 2: RMS(Cart)= 0.0001391184 RMS(Int)= 0.0002459155 + Iter 3: RMS(Cart)= 0.0000726304 RMS(Int)= 0.0001283892 + Iter 4: RMS(Cart)= 0.0000379194 RMS(Int)= 0.0000670309 + Iter 5: RMS(Cart)= 0.0000197974 RMS(Int)= 0.0000349965 + Iter 6: RMS(Cart)= 0.0000103361 RMS(Int)= 0.0000182715 + Iter 7: RMS(Cart)= 0.0000053964 RMS(Int)= 0.0000095395 + Iter 8: RMS(Cart)= 0.0000028175 RMS(Int)= 0.0000049805 + Iter 9: RMS(Cart)= 0.0000014710 RMS(Int)= 0.0000026003 + Iter 10: RMS(Cart)= 0.0000007680 RMS(Int)= 0.0000013576 + Iter 11: RMS(Cart)= 0.0000004010 RMS(Int)= 0.0000007088 + Iter 12: RMS(Cart)= 0.0000002093 RMS(Int)= 0.0000003701 + Iter 13: RMS(Cart)= 0.0000001093 RMS(Int)= 0.0000001932 + Iter 14: RMS(Cart)= 0.0000000571 RMS(Int)= 0.0000001009 + Iter 15: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000527 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0072412095 0.0000050000 NO + RMS gradient 0.0036837068 0.0001000000 NO + MAX gradient 0.0208593752 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1401833616 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0320 Max(Angles) 3.00 + Max(Dihed) 8.03 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3886 -0.002194 0.0015 1.3900 + 2. B(C 2,C 1) 1.3879 0.002152 0.0006 1.3885 + 3. B(C 3,C 2) 1.4102 0.013766 -0.0259 1.3842 + 4. B(C 4,C 3) 1.4113 0.004116 -0.0069 1.4045 + 5. B(H 5,C 1) 1.0846 0.002885 -0.0023 1.0822 + 6. B(H 6,C 2) 1.0830 0.001085 -0.0002 1.0828 + 7. B(H 7,C 4) 1.0840 0.000655 -0.0007 1.0833 + 8. B(C 8,C 3) 1.5192 0.001476 -0.0024 1.5168 + 9. B(C 9,C 8) 2.8817 0.001494 -0.0128 2.8689 + 10. B(H 10,C 9) 1.0968 -0.020859 0.0320 1.1288 + 11. B(H 11,C 8) 1.1234 0.001598 -0.0016 1.1218 + 12. B(H 12,C 9) 1.1231 0.001926 -0.0026 1.1206 + 13. B(C 13,C 0) 1.4953 -0.000512 0.0008 1.4962 + 14. B(H 14,C 13) 1.0852 0.000701 0.0001 1.0853 + 15. B(C 15,C 13) 1.3105 -0.005598 0.0074 1.3179 + 16. B(H 16,C 15) 1.0811 0.000739 0.0001 1.0812 + 17. B(H 17,C 15) 1.0811 0.000084 -0.0000 1.0811 + 18. B(C 18,C 0) 1.4026 0.002927 -0.0005 1.4022 + 19. B(C 18,C 4) 1.3736 -0.003175 0.0020 1.3756 + 20. B(H 19,C 18) 1.0828 0.000184 0.0005 1.0833 + 21. A(C 13,C 0,C 18) 119.02 -0.001193 -0.10 118.92 + 22. A(C 1,C 0,C 18) 117.77 0.001808 0.16 117.92 + 23. A(C 1,C 0,C 13) 123.18 -0.000656 -0.00 123.18 + 24. A(C 0,C 1,C 2) 121.07 -0.000420 0.21 121.28 + 25. A(C 0,C 1,H 5) 120.18 0.000236 -0.22 119.96 + 26. A(C 2,C 1,H 5) 118.74 0.000168 0.03 118.77 + 27. A(C 1,C 2,H 6) 118.92 -0.000122 0.65 119.57 + 28. A(C 1,C 2,C 3) 121.41 -0.001101 -0.38 121.04 + 29. A(C 3,C 2,H 6) 119.60 0.001149 -0.17 119.43 + 30. A(C 2,C 3,C 8) 117.72 -0.002927 3.00 120.72 + 31. A(C 4,C 3,C 8) 118.35 -0.000776 1.63 119.98 + 32. A(C 2,C 3,C 4) 115.90 -0.003445 2.10 118.01 + 33. A(C 3,C 4,H 7) 119.10 -0.000099 0.26 119.36 + 34. A(H 7,C 4,C 18) 119.31 -0.000498 0.55 119.86 + 35. A(C 3,C 4,C 18) 121.51 0.000564 -0.79 120.72 + 36. A(C 3,C 8,C 9) 107.84 -0.001451 -0.18 107.66 + 37. A(C 3,C 8,H 11) 106.63 0.000486 -0.71 105.92 + 38. A(C 9,C 8,H 11) 72.12 -0.001223 -2.32 69.80 + 39. A(H 10,C 9,H 12) 100.74 -0.002086 1.09 101.83 + 40. A(C 8,C 9,H 10) 140.41 0.001125 -0.60 139.81 + 41. A(C 8,C 9,H 12) 118.77 0.001057 -0.53 118.24 + 42. A(C 0,C 13,H 14) 114.27 0.000516 0.03 114.30 + 43. A(C 0,C 13,C 15) 126.80 -0.000514 0.14 126.94 + 44. A(H 14,C 13,C 15) 118.93 -0.000002 -0.17 118.76 + 45. A(C 13,C 15,H 16) 123.03 -0.000226 -0.11 122.92 + 46. A(C 13,C 15,H 17) 121.33 -0.000043 0.02 121.36 + 47. A(H 16,C 15,H 17) 115.63 0.000269 0.09 115.72 + 48. A(C 0,C 18,C 4) 121.21 0.001345 -0.07 121.14 + 49. A(C 0,C 18,H 19) 119.18 -0.000567 -0.19 118.99 + 50. A(C 4,C 18,H 19) 119.55 -0.000810 0.29 119.84 + 51. D(C 2,C 1,C 0,C 13) -179.70 -0.000454 0.32 -179.37 + 52. D(C 2,C 1,C 0,C 18) 2.32 0.000928 -0.54 1.78 + 53. D(H 5,C 1,C 0,C 13) 1.37 0.000529 -0.25 1.12 + 54. D(H 5,C 1,C 0,C 18) -176.61 0.001911 -1.11 -177.72 + 55. D(C 3,C 2,C 1,H 5) -176.68 0.002487 -1.73 -178.41 + 56. D(C 3,C 2,C 1,C 0) 4.37 0.003456 -2.28 2.10 + 57. D(H 6,C 2,C 1,H 5) 0.35 0.000851 -0.36 -0.01 + 58. D(H 6,C 2,C 1,C 0) -178.59 0.001819 -0.91 -179.51 + 59. D(C 4,C 3,C 2,H 6) 171.67 -0.004912 2.41 174.08 + 60. D(C 4,C 3,C 2,C 1) -11.32 -0.006597 3.88 -7.44 + 61. D(C 8,C 3,C 2,H 6) 23.27 0.008109 -4.49 18.78 + 62. D(C 8,C 3,C 2,C 1) -159.71 0.006424 -3.02 -162.74 + 63. D(H 7,C 4,C 3,C 2) -171.02 0.005367 -3.01 -174.03 + 64. D(H 7,C 4,C 3,C 8) -22.83 -0.008454 5.09 -17.75 + 65. D(C 18,C 4,C 3,C 2) 12.16 0.006078 -3.46 8.69 + 66. D(C 18,C 4,C 3,C 8) 160.34 -0.007744 4.64 164.98 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.009383 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -147.61 0.004837 -8.03 -155.64 + 69. D(H 11,C 8,C 3,C 2) -76.08 -0.007862 2.82 -73.26 + 70. D(H 11,C 8,C 3,C 4) 136.31 0.006358 -5.21 131.10 + 71. D(H 10,C 9,C 8,C 3) 49.37 -0.001362 1.63 51.00 + 72. D(H 10,C 9,C 8,H 11) 151.61 -0.000776 0.38 151.99 + 73. D(H 12,C 9,C 8,C 3) -134.63 0.000952 -0.60 -135.23 + 74. D(H 12,C 9,C 8,H 11) -32.39 0.001538 -1.85 -34.24 + 75. D(H 14,C 13,C 0,C 1) -177.63 0.000585 -0.36 -177.99 + 76. D(H 14,C 13,C 0,C 18) 0.33 -0.000756 0.52 0.85 + 77. D(C 15,C 13,C 0,C 1) 2.56 0.000563 -0.34 2.22 + 78. D(C 15,C 13,C 0,C 18) -179.48 -0.000778 0.54 -178.94 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000027 -0.03 -0.00 + 80. D(H 16,C 15,C 13,H 14) -179.78 0.000004 -0.01 -179.78 + 81. D(H 17,C 15,C 13,C 0) 179.95 0.000016 -0.02 179.94 + 82. D(H 17,C 15,C 13,H 14) 0.15 -0.000007 0.01 0.16 + 83. D(C 4,C 18,C 0,C 1) -1.50 -0.001674 1.15 -0.36 + 84. D(H 19,C 18,C 4,C 3) 176.74 -0.001720 1.07 177.81 + 85. D(H 19,C 18,C 0,C 1) 175.72 -0.002450 1.65 177.37 + 86. D(H 19,C 18,C 0,C 13) -2.35 -0.001135 0.81 -1.53 + 87. D(C 0,C 18,C 4,C 3) -6.05 -0.002493 1.55 -4.50 + 88. D(C 4,C 18,C 0,C 13) -179.57 -0.000359 0.31 -179.26 + 89. D(C 0,C 18,C 4,H 7) 177.14 -0.001793 1.11 178.24 + 90. D(H 19,C 18,C 4,H 7) -0.08 -0.001021 0.63 0.55 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.453654 -1.422042 -0.342473 + C -0.477809 -0.664542 0.355258 + C -0.581070 0.706028 0.159335 + C 0.210476 1.359321 -0.771149 + C 1.225606 0.612854 -1.395159 + H -1.133726 -1.139866 1.072958 + H -1.311568 1.271313 0.724404 + H 1.921189 1.115506 -2.056304 + C 0.358200 2.867386 -0.703654 + C -1.203314 3.794464 1.517441 + H -1.349480 3.582685 2.616489 + H -0.617359 3.288933 -1.062687 + H -1.850349 4.697392 1.369969 + C 0.597531 -2.902124 -0.177689 + H 1.394944 -3.341765 -0.768239 + C -0.132154 -3.688488 0.587820 + H -0.944528 -3.322978 1.200523 + H 0.051166 -4.752757 0.637794 + C 1.311437 -0.749260 -1.222260 + H 2.077153 -1.312062 -1.742377 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.857282 -2.687271 -0.647180 + 1 C 6.0000 0 12.011 -0.902929 -1.255802 0.671340 + 2 C 6.0000 0 12.011 -1.098063 1.334200 0.301099 + 3 C 6.0000 0 12.011 0.397742 2.568745 -1.457260 + 4 C 6.0000 0 12.011 2.316060 1.158126 -2.636469 + 5 H 1.0000 0 1.008 -2.142433 -2.154035 2.027597 + 6 H 1.0000 0 1.008 -2.478504 2.402434 1.368926 + 7 H 1.0000 0 1.008 3.630521 2.108001 -3.885852 + 8 C 6.0000 0 12.011 0.676900 5.418575 -1.329713 + 9 C 6.0000 0 12.011 -2.273933 7.170499 2.867547 + 10 H 1.0000 0 1.008 -2.550147 6.770294 4.944448 + 11 H 1.0000 0 1.008 -1.166640 6.215183 -2.008188 + 12 H 1.0000 0 1.008 -3.496653 8.876784 2.588865 + 13 C 6.0000 0 12.011 1.129169 -5.484219 -0.335783 + 14 H 1.0000 0 1.008 2.636062 -6.315020 -1.451761 + 15 C 6.0000 0 12.011 -0.249734 -6.970232 1.110818 + 16 H 1.0000 0 1.008 -1.784900 -6.279518 2.268660 + 17 H 1.0000 0 1.008 0.096690 -8.981410 1.205256 + 18 C 6.0000 0 12.011 2.478258 -1.415896 -2.309737 + 19 H 1.0000 0 1.008 3.925251 -2.479438 -3.292616 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.388617827416 0.00000000 0.00000000 + C 2 1 0 1.388347986832 121.16502016 0.00000000 + C 3 2 1 1.385328769948 121.18678168 2.18076815 + C 4 3 2 1.406091024022 117.40229823 352.78096053 + H 2 1 3 1.082244913098 120.01116072 180.53819686 + H 3 2 1 1.082810348430 119.46565431 180.51936527 + H 5 4 3 1.083331593397 119.21364715 185.75986488 + C 4 3 2 1.516785493800 119.64523158 196.77576708 + C 7 3 2 2.647058128089 128.78285115 149.96380150 + H 10 7 3 1.128770475669 96.17527467 236.28752208 + H 9 4 3 1.121749917498 105.94360152 286.73215145 + H 10 7 3 1.120571675169 134.83072919 122.85508763 + C 1 2 3 1.496160022411 123.28536298 180.56441342 + H 14 1 2 1.085311779363 114.29624581 182.05528675 + C 14 1 2 1.317881207670 126.94206639 2.26610575 + H 16 14 1 1.081182867054 122.92054417 0.00000000 + H 16 14 1 1.081097794456 121.35669247 179.93659661 + C 5 4 3 1.375723474368 120.99055018 8.52627295 + H 19 5 4 1.083322887912 119.87659901 177.60426357 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.624107398496 0.00000000 0.00000000 + C 2 1 0 2.623597473693 121.16502016 0.00000000 + C 3 2 1 2.617891980643 121.18678168 2.18076815 + C 4 3 2 2.657126954766 117.40229823 352.78096053 + H 2 1 3 2.045146495585 120.01116072 180.53819686 + H 3 2 1 2.046215013508 119.46565431 180.51936527 + H 5 4 3 2.047200023745 119.21364715 185.75986488 + C 4 3 2 2.866309187186 119.64523158 196.77576708 + C 7 3 2 5.002214922659 128.78285115 149.96380150 + H 10 7 3 2.133067067070 96.17527467 236.28752208 + H 9 4 3 2.119800134821 105.94360152 286.73215145 + H 10 7 3 2.117573579499 134.83072919 122.85508763 + C 1 2 3 2.827332694879 123.28536298 180.56441342 + H 14 1 2 2.050942032915 114.29624581 182.05528675 + C 14 1 2 2.490434559538 126.94206639 2.26610575 + H 16 14 1 2.043139519421 122.92054417 0.00000000 + H 16 14 1 2.042978755508 121.35669247 179.93659661 + C 5 4 3 2.599740602563 120.99055018 8.52627295 + H 19 5 4 2.047183572762 119.87659901 177.60426357 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4485136373 0.000000000000 0.00730858 0.00053753 0.0244021 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.44983935 -0.0013257116 0.002933 0.002933 0.023172 0.001736 + *** Restarting incremental Fock matrix formation *** + 2 -379.45437791 -0.0045385645 0.003702 0.003952 0.008791 0.000718 + 3 -379.45507023 -0.0006923127 0.001574 0.003359 0.006002 0.000486 + 4 -379.45522143 -0.0001512073 0.000454 0.001131 0.002011 0.000093 + 5 -379.45523042 -0.0000089912 0.000288 0.001729 0.003119 0.000142 + 6 -379.45523648 -0.0000060537 0.000097 0.000360 0.000763 0.000034 + 7 -379.45523727 -0.0000007901 0.000072 0.000436 0.000805 0.000034 + 8 -379.45523768 -0.0000004158 0.000021 0.000120 0.000203 0.000010 + 9 -379.45523774 -0.0000000535 0.000011 0.000043 0.000051 0.000004 + 10 -379.45523775 -0.0000000097 0.000006 0.000016 0.000022 0.000002 + 11 -379.45523775 -0.0000000022 0.000004 0.000011 0.000016 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -379.45523775 Eh -10325.50196 eV + Last Energy change ... -1.1255e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4615e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.455237749667 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000665278 0.001227049 0.000403100 + 2 C : 0.002078409 -0.000402911 -0.001869351 + 3 C : 0.016072506 0.005811439 0.004701891 + 4 C : -0.031558897 -0.005463355 -0.023495582 + 5 C : 0.006418722 0.000569426 0.009928209 + 6 H : -0.000369705 -0.000363865 0.000260255 + 7 H : -0.001093259 0.001307282 -0.000408072 + 8 H : -0.000446536 0.000243455 -0.000917500 + 9 C : 0.011955702 -0.002921110 0.009036792 + 10 C : 0.000036508 0.005079527 -0.003817471 + 11 H : -0.000955728 -0.003328791 0.005816518 + 12 H : -0.001269124 0.000083208 0.001263446 + 13 H : -0.000588882 -0.000767483 -0.001698546 + 14 C : 0.003282743 0.004349203 -0.003835959 + 15 H : 0.000405062 -0.000594408 -0.000336534 + 16 C : -0.002844179 -0.004867004 0.003442644 + 17 H : -0.000543955 0.000488000 0.000316353 + 18 H : -0.000031596 -0.000121522 0.000062509 + 19 C : -0.000367352 0.000400352 0.000744805 + 20 H : 0.000484838 -0.000728492 0.000402493 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0496409048 +RMS gradient ... 0.0064086132 +MAX gradient ... 0.0315588973 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.748 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.601 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.455237750 Eh +Current gradient norm .... 0.049640905 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.878917902 +Lowest eigenvalues of augmented Hessian: + -0.007568342 0.001515288 0.001832551 0.002947379 0.009332127 +Length of the computed step .... 0.542682179 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.007568 + iter: 1 x= -0.013680 g= 33.460170 f(x)= 0.204504 + iter: 2 x= -0.020608 g= 11.997074 f(x)= 0.083117 + iter: 3 x= -0.024852 g= 5.886962 f(x)= 0.024981 + iter: 4 x= -0.025768 g= 4.207930 f(x)= 0.003856 + iter: 5 x= -0.025800 g= 3.938793 f(x)= 0.000125 + iter: 6 x= -0.025800 g= 3.929904 f(x)= 0.000000 + iter: 7 x= -0.025800 g= 3.929894 f(x)= 0.000000 + iter: 8 x= -0.025800 g= 3.929894 f(x)= 0.000000 +The output lambda is .... -0.025800 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0949454654 RMS(Int)= 0.0315155158 + Iter 1: RMS(Cart)= 0.0056311385 RMS(Int)= 0.0013823371 + Iter 2: RMS(Cart)= 0.0002786739 RMS(Int)= 0.0000911285 + Iter 3: RMS(Cart)= 0.0000274040 RMS(Int)= 0.0000085444 + Iter 4: RMS(Cart)= 0.0000015297 RMS(Int)= 0.0000005185 + Iter 5: RMS(Cart)= 0.0000001394 RMS(Int)= 0.0000000482 + Iter 6: RMS(Cart)= 0.0000000080 RMS(Int)= 0.0000000029 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0006033447 RMS(Int)= 0.0010951628 + Iter 1: RMS(Cart)= 0.0003170349 RMS(Int)= 0.0005755072 + Iter 2: RMS(Cart)= 0.0001666016 RMS(Int)= 0.0003024398 + Iter 3: RMS(Cart)= 0.0000875522 RMS(Int)= 0.0001589408 + Iter 4: RMS(Cart)= 0.0000460112 RMS(Int)= 0.0000835289 + Iter 5: RMS(Cart)= 0.0000241805 RMS(Int)= 0.0000438975 + Iter 6: RMS(Cart)= 0.0000127077 RMS(Int)= 0.0000230698 + Iter 7: RMS(Cart)= 0.0000066784 RMS(Int)= 0.0000121241 + Iter 8: RMS(Cart)= 0.0000035098 RMS(Int)= 0.0000063717 + Iter 9: RMS(Cart)= 0.0000018445 RMS(Int)= 0.0000033486 + Iter 10: RMS(Cart)= 0.0000009694 RMS(Int)= 0.0000017598 + Iter 11: RMS(Cart)= 0.0000005094 RMS(Int)= 0.0000009249 + Iter 12: RMS(Cart)= 0.0000002677 RMS(Int)= 0.0000004860 + Iter 13: RMS(Cart)= 0.0000001407 RMS(Int)= 0.0000002554 + Iter 14: RMS(Cart)= 0.0000000739 RMS(Int)= 0.0000001342 + Iter 15: RMS(Cart)= 0.0000000389 RMS(Int)= 0.0000000706 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0057786334 0.0000050000 NO + RMS gradient 0.0021878468 0.0001000000 NO + MAX gradient 0.0093278962 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1301888044 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0305 Max(Angles) 2.81 + Max(Dihed) 7.46 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3886 -0.001247 0.0029 1.3915 + 2. B(C 2,C 1) 1.3883 0.000983 -0.0014 1.3869 + 3. B(C 3,C 2) 1.3853 -0.009143 0.0092 1.3945 + 4. B(C 4,C 3) 1.4061 0.000307 -0.0046 1.4015 + 5. B(H 5,C 1) 1.0822 0.000556 -0.0037 1.0785 + 6. B(H 6,C 2) 1.0828 0.001207 -0.0037 1.0791 + 7. B(H 7,C 4) 1.0833 0.000386 -0.0011 1.0822 + 8. B(C 8,C 3) 1.5168 -0.000478 -0.0010 1.5157 + 9. B(C 9,C 8) 2.8690 0.001371 -0.0305 2.8385 + 10. B(H 10,C 9) 1.1288 0.006412 -0.0035 1.1253 + 11. B(H 11,C 8) 1.1217 0.000731 -0.0030 1.1187 + 12. B(H 12,C 9) 1.1206 -0.000055 -0.0019 1.1186 + 13. B(C 13,C 0) 1.4962 0.000725 -0.0005 1.4957 + 14. B(H 14,C 13) 1.0853 0.000721 -0.0015 1.0838 + 15. B(C 15,C 13) 1.3179 0.006799 -0.0051 1.3128 + 16. B(H 16,C 15) 1.0812 0.000753 -0.0016 1.0796 + 17. B(H 17,C 15) 1.0811 0.000117 -0.0002 1.0809 + 18. B(C 18,C 0) 1.4009 -0.001538 0.0023 1.4031 + 19. B(C 18,C 4) 1.3757 -0.000341 0.0021 1.3778 + 20. B(H 19,C 18) 1.0833 0.000528 -0.0006 1.0827 + 21. A(C 13,C 0,C 18) 119.04 -0.000212 -0.05 118.99 + 22. A(C 1,C 0,C 18) 117.67 -0.000900 0.25 117.91 + 23. A(C 1,C 0,C 13) 123.29 0.001098 -0.21 123.07 + 24. A(C 0,C 1,C 2) 121.17 0.000653 -0.09 121.07 + 25. A(C 0,C 1,H 5) 120.01 -0.000455 -0.00 120.01 + 26. A(C 2,C 1,H 5) 118.82 -0.000202 0.09 118.91 + 27. A(C 1,C 2,H 6) 119.47 0.001031 0.29 119.76 + 28. A(C 1,C 2,C 3) 121.19 -0.000028 -0.45 120.73 + 29. A(C 3,C 2,H 6) 119.33 -0.001029 0.22 119.55 + 30. A(C 2,C 3,C 8) 119.65 -0.003324 2.81 122.45 + 31. A(C 4,C 3,C 8) 118.51 -0.001013 1.16 119.66 + 32. A(C 2,C 3,C 4) 117.40 0.000663 0.96 118.36 + 33. A(C 3,C 4,H 7) 119.21 -0.000325 0.21 119.42 + 34. A(H 7,C 4,C 18) 119.74 0.000286 0.31 120.04 + 35. A(C 3,C 4,C 18) 120.99 0.000015 -0.49 120.50 + 36. A(C 3,C 8,C 9) 107.62 -0.001139 -0.13 107.49 + 37. A(C 3,C 8,H 11) 105.94 -0.000420 -0.14 105.80 + 38. A(C 9,C 8,H 11) 69.70 -0.002540 -0.92 68.77 + 39. A(H 10,C 9,H 12) 101.80 0.002069 -0.06 101.75 + 40. A(C 8,C 9,H 10) 139.79 -0.001075 0.06 139.85 + 41. A(C 8,C 9,H 12) 118.21 -0.000859 -0.08 118.13 + 42. A(C 0,C 13,H 14) 114.30 0.000191 -0.04 114.26 + 43. A(C 0,C 13,C 15) 126.94 0.000278 0.04 126.98 + 44. A(H 14,C 13,C 15) 118.76 -0.000469 -0.00 118.76 + 45. A(C 13,C 15,H 16) 122.92 -0.000402 0.02 122.95 + 46. A(C 13,C 15,H 17) 121.36 0.000279 -0.04 121.32 + 47. A(H 16,C 15,H 17) 115.72 0.000123 0.02 115.74 + 48. A(C 0,C 18,C 4) 121.08 -0.000924 0.18 121.26 + 49. A(C 0,C 18,H 19) 119.00 -0.000233 -0.11 118.89 + 50. A(C 4,C 18,H 19) 119.88 0.001137 -0.04 119.84 + 51. D(C 2,C 1,C 0,C 13) -179.44 -0.000079 -0.02 -179.45 + 52. D(C 2,C 1,C 0,C 18) 1.81 0.000683 -0.41 1.39 + 53. D(H 5,C 1,C 0,C 13) 1.10 0.000478 -0.30 0.80 + 54. D(H 5,C 1,C 0,C 18) -177.66 0.001240 -0.70 -178.36 + 55. D(C 3,C 2,C 1,H 5) -178.35 0.001493 -1.22 -179.57 + 56. D(C 3,C 2,C 1,C 0) 2.18 0.002045 -1.51 0.67 + 57. D(H 6,C 2,C 1,H 5) -0.01 0.000461 0.07 0.06 + 58. D(H 6,C 2,C 1,C 0) -179.48 0.001013 -0.21 -179.70 + 59. D(C 4,C 3,C 2,H 6) 174.44 -0.003344 1.61 176.05 + 60. D(C 4,C 3,C 2,C 1) -7.22 -0.004341 2.90 -4.32 + 61. D(C 8,C 3,C 2,H 6) 18.43 0.006281 -5.68 12.75 + 62. D(C 8,C 3,C 2,C 1) -163.22 0.005284 -4.40 -167.62 + 63. D(H 7,C 4,C 3,C 2) -174.24 0.003618 -2.02 -176.26 + 64. D(H 7,C 4,C 3,C 8) -17.96 -0.006470 6.08 -11.87 + 65. D(C 18,C 4,C 3,C 2) 8.53 0.004181 -2.75 5.78 + 66. D(C 18,C 4,C 3,C 8) 164.81 -0.005907 5.35 170.17 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.007315 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -155.74 0.002026 -7.46 -163.20 + 69. D(H 11,C 8,C 3,C 2) -73.27 -0.004267 0.95 -72.32 + 70. D(H 11,C 8,C 3,C 4) 130.99 0.005074 -6.51 124.48 + 71. D(H 10,C 9,C 8,C 3) 51.03 -0.000665 2.41 53.44 + 72. D(H 10,C 9,C 8,H 11) 151.97 -0.001406 1.78 153.75 + 73. D(H 12,C 9,C 8,C 3) -135.20 0.001595 -2.33 -137.53 + 74. D(H 12,C 9,C 8,H 11) -34.26 0.000854 -2.96 -37.22 + 75. D(H 14,C 13,C 0,C 1) -177.94 0.000337 -0.12 -178.07 + 76. D(H 14,C 13,C 0,C 18) 0.80 -0.000443 0.27 1.07 + 77. D(C 15,C 13,C 0,C 1) 2.27 0.000343 -0.16 2.11 + 78. D(C 15,C 13,C 0,C 18) -178.99 -0.000436 0.24 -178.75 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000028 -0.05 -0.05 + 80. D(H 16,C 15,C 13,H 14) -179.78 0.000033 -0.08 -179.87 + 81. D(H 17,C 15,C 13,C 0) 179.94 0.000006 -0.00 179.94 + 82. D(H 17,C 15,C 13,H 14) 0.16 0.000011 -0.04 0.12 + 83. D(C 4,C 18,C 0,C 1) -0.48 -0.000838 0.59 0.10 + 84. D(H 19,C 18,C 4,C 3) 177.60 -0.000866 0.48 178.08 + 85. D(H 19,C 18,C 0,C 1) 177.14 -0.001391 1.08 178.22 + 86. D(H 19,C 18,C 0,C 13) -1.67 -0.000680 0.74 -0.94 + 87. D(C 0,C 18,C 4,C 3) -4.79 -0.001457 0.98 -3.81 + 88. D(C 4,C 18,C 0,C 13) -179.30 -0.000127 0.24 -179.05 + 89. D(C 0,C 18,C 4,H 7) 177.99 -0.000874 0.26 178.24 + 90. D(H 19,C 18,C 4,H 7) 0.39 -0.000284 -0.24 0.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.455599 -1.434828 -0.336563 + C -0.446600 -0.686497 0.411576 + C -0.537822 0.688930 0.257759 + C 0.264329 1.363406 -0.663789 + C 1.227258 0.619930 -1.361826 + H -1.087964 -1.174461 1.128377 + H -1.243735 1.246530 0.853811 + H 1.903577 1.129585 -2.035662 + C 0.378482 2.874800 -0.659952 + C -1.257918 3.850579 1.444293 + H -1.414275 3.704146 2.548994 + H -0.599861 3.252697 -1.049164 + H -1.886214 4.754510 1.245391 + C 0.583044 -2.920240 -0.216494 + H 1.354252 -3.353117 -0.843022 + C -0.130026 -3.714875 0.547374 + H -0.915615 -3.356802 1.195555 + H 0.040380 -4.782220 0.561646 + C 1.291987 -0.749884 -1.229325 + H 2.021123 -1.312188 -1.798978 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.860957 -2.711432 -0.636011 + 1 C 6.0000 0 12.011 -0.843952 -1.297292 0.777765 + 2 C 6.0000 0 12.011 -1.016336 1.301890 0.487093 + 3 C 6.0000 0 12.011 0.499509 2.576465 -1.254379 + 4 C 6.0000 0 12.011 2.319181 1.171498 -2.573478 + 5 H 1.0000 0 1.008 -2.055954 -2.219410 2.132323 + 6 H 1.0000 0 1.008 -2.350319 2.355601 1.613468 + 7 H 1.0000 0 1.008 3.597239 2.134606 -3.846843 + 8 C 6.0000 0 12.011 0.715228 5.432584 -1.247129 + 9 C 6.0000 0 12.011 -2.377121 7.276539 2.729319 + 10 H 1.0000 0 1.008 -2.672593 6.999821 4.816901 + 11 H 1.0000 0 1.008 -1.133573 6.146706 -1.982632 + 12 H 1.0000 0 1.008 -3.564428 8.984721 2.353448 + 13 C 6.0000 0 12.011 1.101793 -5.518455 -0.409113 + 14 H 1.0000 0 1.008 2.559166 -6.336472 -1.593081 + 15 C 6.0000 0 12.011 -0.245713 -7.020095 1.034386 + 16 H 1.0000 0 1.008 -1.730262 -6.343436 2.259272 + 17 H 1.0000 0 1.008 0.076307 -9.037086 1.061357 + 18 C 6.0000 0 12.011 2.441501 -1.417076 -2.323088 + 19 H 1.0000 0 1.008 3.819369 -2.479677 -3.399576 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.390565370168 0.00000000 0.00000000 + C 2 1 0 1.387005057899 121.10867582 0.00000000 + C 3 2 1 1.395569107241 120.97685842 0.67462513 + C 4 3 2 1.402585221640 117.84382461 355.72835359 + H 2 1 3 1.078545483260 119.99345646 180.21320221 + H 3 2 1 1.079124387067 119.61507090 180.24946048 + H 5 4 3 1.082224649191 119.29367911 183.83242055 + C 4 3 2 1.515702724343 121.57011391 192.14404125 + C 7 3 2 2.670194256322 129.01583243 159.28776580 + H 10 7 3 1.125279534853 95.21686674 228.89866138 + H 9 4 3 1.118681027966 105.67016589 287.82256367 + H 10 7 3 1.118664176862 138.73719765 114.62403356 + C 1 2 3 1.495696603707 123.13007901 180.57894296 + H 14 1 2 1.083827918873 114.25978499 181.94081136 + C 14 1 2 1.312785084266 126.98239038 2.11817548 + H 16 14 1 1.079586184404 122.94554720 359.94787009 + H 16 14 1 1.080956804685 121.31460278 179.93533023 + C 5 4 3 1.377729001867 120.75861575 5.84424250 + H 19 5 4 1.082741690279 119.82747720 178.08534272 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.627787720932 0.00000000 0.00000000 + C 2 1 0 2.621059705792 121.10867582 0.00000000 + C 3 2 1 2.637243413646 120.97685842 0.67462513 + C 4 3 2 2.650501948385 117.84382461 355.72835359 + H 2 1 3 2.038155586340 119.99345646 180.21320221 + H 3 2 1 2.039249555991 119.61507090 180.24946048 + H 5 4 3 2.045108202350 119.29367911 183.83242055 + C 4 3 2 2.864263049446 121.57011391 192.14404125 + C 7 3 2 5.045935868818 129.01583243 159.28776580 + H 10 7 3 2.126470144979 95.21686674 228.89866138 + H 9 4 3 2.114000774069 105.67016589 287.82256367 + H 10 7 3 2.113968930097 138.73719765 114.62403356 + C 1 2 3 2.826456960443 123.13007901 180.57894296 + H 14 1 2 2.048137942968 114.25978499 181.94081136 + C 14 1 2 2.480804281960 126.98239038 2.11817548 + H 16 14 1 2.040122226488 122.94554720 359.94787009 + H 16 14 1 2.042712323454 121.31460278 179.93533023 + C 5 4 3 2.603530500288 120.75861575 5.84424250 + H 19 5 4 2.046085268406 119.82747720 178.08534272 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.695e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4514644593 0.000000000000 0.00713711 0.00054313 0.0212305 0.7000 + 1 -379.4529095658 -0.001445106498 0.00699466 0.00052758 0.0178737 0.7000 + ***Turning on DIIS*** + 2 -379.4541871056 -0.001277539800 0.01960613 0.00147190 0.0146157 0.0000 + 3 -379.4600426941 -0.005855588449 0.00900581 0.00068969 0.0072848 0.0000 + 4 -379.4591150554 0.000927638634 0.00330411 0.00023705 0.0034523 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -379.45894675 0.0001683025 0.001092 0.001092 0.002339 0.000137 + *** Restarting incremental Fock matrix formation *** + 6 -379.45886870 0.0000780486 0.000548 0.001019 0.001713 0.000073 + 7 -379.45887630 -0.0000075945 0.000441 0.002698 0.004417 0.000169 + 8 -379.45888339 -0.0000070925 0.000139 0.000404 0.000634 0.000026 + 9 -379.45888393 -0.0000005350 0.000093 0.000432 0.000664 0.000024 + 10 -379.45888423 -0.0000003062 0.000037 0.000269 0.000423 0.000015 + 11 -379.45888430 -0.0000000716 0.000008 0.000021 0.000038 0.000002 + 12 -379.45888431 -0.0000000044 0.000006 0.000017 0.000020 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.45888431 Eh -10325.60119 eV + Last Energy change ... -7.0429e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6215e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.458884309176 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002864129 -0.000693460 0.002935518 + 2 C : -0.000753214 -0.004098040 0.001520167 + 3 C : 0.003600984 0.002504016 0.009102720 + 4 C : -0.017172291 0.001220454 -0.019189877 + 5 C : 0.006172966 -0.000723520 0.004327459 + 6 H : 0.001838529 0.001162523 -0.001972312 + 7 H : 0.001173203 -0.000773881 -0.001712504 + 8 H : -0.000897236 0.000168398 -0.000117263 + 9 C : 0.009090289 -0.001696118 0.003135113 + 10 C : -0.001418362 0.005228651 -0.002461320 + 11 H : -0.000890081 -0.002037680 0.003366683 + 12 H : -0.000205092 -0.000426628 0.003469245 + 13 H : 0.000153893 -0.001860502 -0.000688935 + 14 C : -0.000396576 -0.000621969 0.000386794 + 15 H : -0.000563252 -0.000112005 0.000512029 + 16 C : 0.000452575 0.000445022 -0.000482985 + 17 H : 0.000557632 0.000190334 -0.000510007 + 18 H : 0.000126714 -0.000042401 -0.000115939 + 19 C : 0.002118422 0.002696174 -0.002114348 + 20 H : -0.000124974 -0.000529372 0.000609761 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0325289593 +RMS gradient ... 0.0041994706 +MAX gradient ... 0.0191898770 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.742 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.595 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.458884309 Eh +Current gradient norm .... 0.032528959 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.857870289 +Lowest eigenvalues of augmented Hessian: + -0.005435548 0.001520629 0.001725606 0.003393252 0.009305625 +Length of the computed step .... 0.599002320 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.005436 + iter: 1 x= -0.009623 g= 64.195013 f(x)= 0.268804 + iter: 2 x= -0.014537 g= 22.391341 f(x)= 0.110043 + iter: 3 x= -0.018055 g= 10.174017 f(x)= 0.035789 + iter: 4 x= -0.019090 g= 6.634893 f(x)= 0.006863 + iter: 5 x= -0.019152 g= 5.932729 f(x)= 0.000373 + iter: 6 x= -0.019153 g= 5.893545 f(x)= 0.000001 + iter: 7 x= -0.019153 g= 5.893415 f(x)= 0.000000 + iter: 8 x= -0.019153 g= 5.893415 f(x)= 0.000000 +The output lambda is .... -0.019153 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0856792647 RMS(Int)= 0.9355182660 + Iter 1: RMS(Cart)= 0.0050470339 RMS(Int)= 0.0012745132 + Iter 2: RMS(Cart)= 0.0002344362 RMS(Int)= 0.0000854350 + Iter 3: RMS(Cart)= 0.0000228870 RMS(Int)= 0.0000077440 + Iter 4: RMS(Cart)= 0.0000011076 RMS(Int)= 0.0000004638 + Iter 5: RMS(Cart)= 0.0000001046 RMS(Int)= 0.0000000420 + Iter 6: RMS(Cart)= 0.0000000052 RMS(Int)= 0.0000000025 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000264373 RMS(Int)= 0.0000488973 + Iter 1: RMS(Cart)= 0.0000138599 RMS(Int)= 0.0000256346 + Iter 2: RMS(Cart)= 0.0000072661 RMS(Int)= 0.0000134390 + Iter 3: RMS(Cart)= 0.0000038093 RMS(Int)= 0.0000070455 + Iter 4: RMS(Cart)= 0.0000019970 RMS(Int)= 0.0000036936 + Iter 5: RMS(Cart)= 0.0000010470 RMS(Int)= 0.0000019364 + Iter 6: RMS(Cart)= 0.0000005489 RMS(Int)= 0.0000010152 + Iter 7: RMS(Cart)= 0.0000002877 RMS(Int)= 0.0000005322 + Iter 8: RMS(Cart)= 0.0000001509 RMS(Int)= 0.0000002790 + Iter 9: RMS(Cart)= 0.0000000791 RMS(Int)= 0.0000001463 + Iter 10: RMS(Cart)= 0.0000000415 RMS(Int)= 0.0000000767 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0036465595 0.0000050000 NO + RMS gradient 0.0013102207 0.0001000000 NO + MAX gradient 0.0048769794 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1403009266 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0537 Max(Angles) 1.71 + Max(Dihed) 8.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3906 -0.001330 0.0036 1.3942 + 2. B(C 2,C 1) 1.3870 0.002109 -0.0037 1.3833 + 3. B(C 3,C 2) 1.3956 0.002279 -0.0074 1.3882 + 4. B(C 4,C 3) 1.4026 0.001353 -0.0050 1.3976 + 5. B(H 5,C 1) 1.0785 -0.002930 0.0103 1.0889 + 6. B(H 6,C 2) 1.0791 -0.002113 0.0059 1.0851 + 7. B(H 7,C 4) 1.0822 -0.000408 0.0010 1.0832 + 8. B(C 8,C 3) 1.5157 -0.000266 -0.0001 1.5156 + 9. B(C 9,C 8) 2.8386 0.001860 -0.0537 2.7849 + 10. B(H 10,C 9) 1.1253 0.003694 -0.0106 1.1147 + 11. B(H 11,C 8) 1.1187 -0.001172 0.0032 1.1219 + 12. B(H 12,C 9) 1.1187 -0.001467 0.0042 1.1228 + 13. B(C 13,C 0) 1.4957 0.000138 -0.0002 1.4955 + 14. B(H 14,C 13) 1.0838 -0.000652 0.0018 1.0856 + 15. B(C 15,C 13) 1.3128 -0.001622 0.0015 1.3142 + 16. B(H 16,C 15) 1.0796 -0.000649 0.0018 1.0814 + 17. B(H 17,C 15) 1.0810 0.000060 -0.0000 1.0809 + 18. B(C 18,C 0) 1.4020 0.003268 -0.0062 1.3958 + 19. B(C 18,C 4) 1.3777 -0.000418 0.0018 1.3795 + 20. B(H 19,C 18) 1.0827 -0.000130 0.0005 1.0832 + 21. A(C 13,C 0,C 18) 119.04 -0.000495 0.12 119.17 + 22. A(C 1,C 0,C 18) 117.82 0.000367 -0.06 117.76 + 23. A(C 1,C 0,C 13) 123.13 0.000122 -0.06 123.07 + 24. A(C 0,C 1,C 2) 121.11 -0.000207 0.00 121.11 + 25. A(C 0,C 1,H 5) 119.99 -0.000092 0.02 120.01 + 26. A(C 2,C 1,H 5) 118.90 0.000297 -0.01 118.89 + 27. A(C 1,C 2,H 6) 119.62 0.000585 -0.05 119.57 + 28. A(C 1,C 2,C 3) 120.98 -0.000243 -0.09 120.89 + 29. A(C 3,C 2,H 6) 119.41 -0.000345 0.07 119.47 + 30. A(C 2,C 3,C 8) 121.57 -0.001255 1.71 123.28 + 31. A(C 4,C 3,C 8) 118.56 -0.000342 0.19 118.75 + 32. A(C 2,C 3,C 4) 117.84 0.000082 0.35 118.19 + 33. A(C 3,C 4,H 7) 119.29 -0.000328 0.12 119.41 + 34. A(H 7,C 4,C 18) 119.92 0.000752 0.01 119.93 + 35. A(C 3,C 4,C 18) 120.76 -0.000434 -0.11 120.65 + 36. A(C 3,C 8,C 9) 107.53 -0.000347 0.04 107.57 + 37. A(C 3,C 8,H 11) 105.67 -0.000178 0.03 105.70 + 38. A(C 9,C 8,H 11) 68.75 -0.003971 1.01 69.76 + 39. A(H 10,C 9,H 12) 101.63 0.001076 -0.43 101.20 + 40. A(C 8,C 9,H 10) 139.74 -0.000620 0.20 139.94 + 41. A(C 8,C 9,H 12) 118.02 -0.000249 -0.10 117.92 + 42. A(C 0,C 13,H 14) 114.26 0.000329 -0.12 114.14 + 43. A(C 0,C 13,C 15) 126.98 0.000178 0.00 126.99 + 44. A(H 14,C 13,C 15) 118.76 -0.000507 0.11 118.87 + 45. A(C 13,C 15,H 16) 122.95 -0.000474 0.14 123.09 + 46. A(C 13,C 15,H 17) 121.31 0.000067 -0.04 121.27 + 47. A(H 16,C 15,H 17) 115.74 0.000406 -0.10 115.64 + 48. A(C 0,C 18,C 4) 121.26 0.000246 -0.04 121.22 + 49. A(C 0,C 18,H 19) 118.88 -0.000911 0.14 119.02 + 50. A(C 4,C 18,H 19) 119.83 0.000654 -0.08 119.75 + 51. D(C 2,C 1,C 0,C 13) -179.42 -0.000117 0.13 -179.29 + 52. D(C 2,C 1,C 0,C 18) 1.45 0.000347 -0.25 1.20 + 53. D(H 5,C 1,C 0,C 13) 0.79 0.000310 -0.32 0.47 + 54. D(H 5,C 1,C 0,C 18) -178.34 0.000773 -0.70 -179.03 + 55. D(C 3,C 2,C 1,H 5) -179.54 0.000734 -0.56 -180.10 + 56. D(C 3,C 2,C 1,C 0) 0.67 0.001158 -1.00 -0.33 + 57. D(H 6,C 2,C 1,H 5) 0.04 0.000310 -0.15 -0.12 + 58. D(H 6,C 2,C 1,C 0) -179.75 0.000733 -0.60 -180.35 + 59. D(C 4,C 3,C 2,H 6) 176.15 -0.002067 1.91 178.06 + 60. D(C 4,C 3,C 2,C 1) -4.27 -0.002487 2.22 -2.05 + 61. D(C 8,C 3,C 2,H 6) 12.57 0.003982 -4.81 7.76 + 62. D(C 8,C 3,C 2,C 1) -167.86 0.003562 -4.50 -172.35 + 63. D(H 7,C 4,C 3,C 2) -176.17 0.002039 -1.66 -177.83 + 64. D(H 7,C 4,C 3,C 8) -12.08 -0.003980 5.21 -6.87 + 65. D(C 18,C 4,C 3,C 2) 5.84 0.002344 -2.10 3.75 + 66. D(C 18,C 4,C 3,C 8) 169.93 -0.003676 4.77 174.70 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.005972 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -163.47 0.000053 -6.73 -170.20 + 69. D(H 11,C 8,C 3,C 2) -72.18 -0.001628 -1.31 -73.49 + 70. D(H 11,C 8,C 3,C 4) 124.35 0.004397 -8.04 116.31 + 71. D(H 10,C 9,C 8,C 3) 53.38 -0.000379 2.57 55.95 + 72. D(H 10,C 9,C 8,H 11) 153.81 -0.001450 2.43 156.24 + 73. D(H 12,C 9,C 8,C 3) -137.59 0.001587 -2.60 -140.19 + 74. D(H 12,C 9,C 8,H 11) -37.15 0.000517 -2.74 -39.90 + 75. D(H 14,C 13,C 0,C 1) -178.06 0.000215 -0.17 -178.23 + 76. D(H 14,C 13,C 0,C 18) 1.06 -0.000247 0.19 1.25 + 77. D(C 15,C 13,C 0,C 1) 2.12 0.000220 -0.19 1.93 + 78. D(C 15,C 13,C 0,C 18) -178.76 -0.000241 0.17 -178.59 + 79. D(H 16,C 15,C 13,C 0) -0.05 -0.000015 0.05 -0.01 + 80. D(H 16,C 15,C 13,H 14) -179.87 -0.000011 0.03 -179.84 + 81. D(H 17,C 15,C 13,C 0) 179.94 -0.000008 0.03 179.96 + 82. D(H 17,C 15,C 13,H 14) 0.12 -0.000004 0.00 0.12 + 83. D(C 4,C 18,C 0,C 1) 0.14 -0.000467 0.41 0.55 + 84. D(H 19,C 18,C 4,C 3) 178.09 -0.000507 0.35 178.43 + 85. D(H 19,C 18,C 0,C 1) 178.21 -0.000836 0.87 179.07 + 86. D(H 19,C 18,C 0,C 13) -0.96 -0.000397 0.51 -0.45 + 87. D(C 0,C 18,C 4,C 3) -3.87 -0.000909 0.82 -3.04 + 88. D(C 4,C 18,C 0,C 13) -179.03 -0.000029 0.05 -178.97 + 89. D(C 0,C 18,C 4,H 7) 178.16 -0.000581 0.38 178.54 + 90. D(H 19,C 18,C 4,H 7) 0.11 -0.000179 -0.09 0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.461841 -1.440400 -0.331641 + C -0.410219 -0.697907 0.462477 + C -0.486377 0.678396 0.346470 + C 0.309997 1.365288 -0.560282 + C 1.223154 0.629881 -1.321930 + H -1.049436 -1.200825 1.186414 + H -1.179671 1.230423 0.972530 + H 1.880090 1.148513 -2.009588 + C 0.385737 2.878198 -0.609762 + C -1.299421 3.874062 1.371160 + H -1.462879 3.791619 2.470714 + H -0.585356 3.212617 -1.061118 + H -1.909667 4.785240 1.130098 + C 0.569456 -2.929956 -0.253718 + H 1.316124 -3.356451 -0.916456 + C -0.132954 -3.734475 0.512186 + H -0.894745 -3.383834 1.194864 + H 0.021879 -4.804109 0.493469 + C 1.272967 -0.745629 -1.229651 + H 1.969482 -1.300651 -1.846235 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.872753 -2.721961 -0.626711 + 1 C 6.0000 0 12.011 -0.775201 -1.318854 0.873954 + 2 C 6.0000 0 12.011 -0.919118 1.281984 0.654734 + 3 C 6.0000 0 12.011 0.585809 2.580020 -1.058780 + 4 C 6.0000 0 12.011 2.311426 1.190303 -2.498085 + 5 H 1.0000 0 1.008 -1.983147 -2.269231 2.241998 + 6 H 1.0000 0 1.008 -2.229256 2.325163 1.837815 + 7 H 1.0000 0 1.008 3.552856 2.170374 -3.797572 + 8 C 6.0000 0 12.011 0.728937 5.439007 -1.152283 + 9 C 6.0000 0 12.011 -2.455549 7.320917 2.591117 + 10 H 1.0000 0 1.008 -2.764442 7.165121 4.668973 + 11 H 1.0000 0 1.008 -1.106162 6.070966 -2.005222 + 12 H 1.0000 0 1.008 -3.608748 9.042792 2.135575 + 13 C 6.0000 0 12.011 1.076116 -5.536815 -0.479458 + 14 H 1.0000 0 1.008 2.487113 -6.342773 -1.731851 + 15 C 6.0000 0 12.011 -0.251247 -7.057134 0.967891 + 16 H 1.0000 0 1.008 -1.690824 -6.394520 2.257965 + 17 H 1.0000 0 1.008 0.041345 -9.078450 0.932521 + 18 C 6.0000 0 12.011 2.405558 -1.409034 -2.323703 + 19 H 1.0000 0 1.008 3.721781 -2.457875 -3.488878 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393702096729 0.00000000 0.00000000 + C 2 1 0 1.383282380549 121.11284969 0.00000000 + C 3 2 1 1.388607250710 121.02110702 359.62101490 + C 4 3 2 1.398136289162 118.04126619 357.92771348 + H 2 1 3 1.088857457533 120.00625516 179.74100963 + H 3 2 1 1.085053879547 119.53656456 179.55093765 + H 5 4 3 1.083244212661 119.34572582 182.21543205 + C 4 3 2 1.515613277842 122.93981506 187.57219850 + C 7 3 2 2.676204742110 128.10458160 167.58078598 + H 10 7 3 1.114690434862 94.61337866 222.79004356 + H 9 4 3 1.121864267254 105.51182516 286.64809943 + H 10 7 3 1.122833950194 142.55742299 107.80546479 + C 1 2 3 1.495470460031 123.09157096 180.68632662 + H 14 1 2 1.085648284020 114.14065527 181.75766573 + C 14 1 2 1.314244461026 126.98728995 1.91431824 + H 16 14 1 1.081352950402 123.08842367 0.00000000 + H 16 14 1 1.080944392000 121.27202191 179.96148130 + C 5 4 3 1.379501888555 120.77123979 3.76608351 + H 19 5 4 1.083217077646 119.73852195 178.42908922 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.633715275089 0.00000000 0.00000000 + C 2 1 0 2.614024865117 121.11284969 0.00000000 + C 3 2 1 2.624087411418 121.02110702 359.62101490 + C 4 3 2 2.642094684413 118.04126619 357.92771348 + H 2 1 3 2.057642393615 120.00625516 179.74100963 + H 3 2 1 2.050454672893 119.53656456 179.55093765 + H 5 4 3 2.047034898085 119.34572582 182.21543205 + C 4 3 2 2.864094020056 122.93981506 187.57219850 + C 7 3 2 5.057294040889 128.10458160 167.58078598 + H 10 7 3 2.106459645991 94.61337866 222.79004356 + H 9 4 3 2.120016224542 105.51182516 286.64809943 + H 10 7 3 2.121848659735 142.55742299 107.80546479 + C 1 2 3 2.826029610828 123.09157096 180.68632662 + H 14 1 2 2.051577934559 114.14065527 181.75766573 + C 14 1 2 2.483562104362 126.98728995 1.91431824 + H 16 14 1 2.043460930367 123.08842367 0.00000000 + H 16 14 1 2.042688866878 121.27202191 179.96148130 + C 5 4 3 2.606880770596 120.77123979 3.76608351 + H 19 5 4 2.046983620337 119.73852195 178.42908922 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.683e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4543153553 0.000000000000 0.00644728 0.00050772 0.0197490 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.45560495 -0.0012895930 0.003242 0.003242 0.021066 0.001652 + *** Restarting incremental Fock matrix formation *** + 2 -379.46007954 -0.0044745950 0.004047 0.004292 0.008949 0.000732 + 3 -379.46084266 -0.0007631182 0.001673 0.004042 0.009074 0.000594 + 4 -379.46105134 -0.0002086738 0.000767 0.001764 0.002807 0.000133 + 5 -379.46106789 -0.0000165523 0.000576 0.003144 0.004973 0.000207 + 6 -379.46107989 -0.0000120012 0.000224 0.000896 0.001377 0.000054 + 7 -379.46108161 -0.0000017210 0.000113 0.000826 0.001263 0.000050 + 8 -379.46108256 -0.0000009529 0.000031 0.000124 0.000273 0.000014 + 9 -379.46108268 -0.0000001207 0.000016 0.000025 0.000046 0.000004 + 10 -379.46108270 -0.0000000124 0.000005 0.000010 0.000024 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.46108270 Eh -10325.66101 eV + Last Energy change ... -1.8517e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.2380e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.461082697671 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001329112 0.001090725 -0.001327200 + 2 C : 0.003665614 0.003779150 -0.003983054 + 3 C : 0.009965350 0.000336525 -0.002856650 + 4 C : -0.012307905 -0.002029523 -0.006003174 + 5 C : 0.001498496 -0.001955313 0.004220821 + 6 H : -0.003780099 -0.003001220 0.004329635 + 7 H : -0.002552516 0.002018955 0.001498915 + 8 H : -0.000119566 0.000806352 -0.000557925 + 9 C : 0.009554304 -0.003813422 -0.000301910 + 10 C : -0.000599336 0.000531126 0.005640101 + 11 H : -0.000512760 0.000202505 -0.005237502 + 12 H : -0.003145832 0.001271989 0.003545572 + 13 H : -0.002039099 0.001121967 0.000268856 + 14 C : 0.000074866 0.001070027 -0.000181331 + 15 H : 0.000675865 -0.000367043 -0.000622094 + 16 C : 0.000068924 -0.000939269 0.000068343 + 17 H : -0.000769885 0.000402094 0.000632186 + 18 H : 0.000077519 0.000000331 -0.000063678 + 19 C : -0.001104084 0.000317602 0.000663831 + 20 H : 0.000021034 -0.000843557 0.000266258 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0250939410 +RMS gradient ... 0.0032396139 +MAX gradient ... 0.0123079053 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.751 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.603 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.461082698 Eh +Current gradient norm .... 0.025093941 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.814073819 +Lowest eigenvalues of augmented Hessian: + -0.004699996 0.001517823 0.001655707 0.004453428 0.009307798 +Length of the computed step .... 0.713401412 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.004700 + iter: 1 x= -0.007763 g= 136.766049 f(x)= 0.418942 + iter: 2 x= -0.011417 g= 46.793006 f(x)= 0.170973 + iter: 3 x= -0.014535 g= 19.325383 f(x)= 0.060255 + iter: 4 x= -0.015898 g= 10.899716 f(x)= 0.014857 + iter: 5 x= -0.016070 g= 8.783952 f(x)= 0.001513 + iter: 6 x= -0.016073 g= 8.557969 f(x)= 0.000020 + iter: 7 x= -0.016073 g= 8.555021 f(x)= 0.000000 + iter: 8 x= -0.016073 g= 8.555021 f(x)= 0.000000 +The output lambda is .... -0.016073 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0692435193 RMS(Int)= 0.0313654219 + Iter 1: RMS(Cart)= 0.0026510118 RMS(Int)= 0.0010717685 + Iter 2: RMS(Cart)= 0.0001077219 RMS(Int)= 0.0000721230 + Iter 3: RMS(Cart)= 0.0000082275 RMS(Int)= 0.0000068346 + Iter 4: RMS(Cart)= 0.0000006788 RMS(Int)= 0.0000005048 + Iter 5: RMS(Cart)= 0.0000000621 RMS(Int)= 0.0000000497 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0005129411 RMS(Int)= 0.0009698742 + Iter 1: RMS(Cart)= 0.0002690205 RMS(Int)= 0.0005086337 + Iter 2: RMS(Cart)= 0.0001410831 RMS(Int)= 0.0002667351 + Iter 3: RMS(Cart)= 0.0000739861 RMS(Int)= 0.0001398773 + Iter 4: RMS(Cart)= 0.0000387987 RMS(Int)= 0.0000733518 + Iter 5: RMS(Cart)= 0.0000203461 RMS(Int)= 0.0000384655 + Iter 6: RMS(Cart)= 0.0000106694 RMS(Int)= 0.0000201712 + Iter 7: RMS(Cart)= 0.0000055950 RMS(Int)= 0.0000105777 + Iter 8: RMS(Cart)= 0.0000029340 RMS(Int)= 0.0000055469 + Iter 9: RMS(Cart)= 0.0000015386 RMS(Int)= 0.0000029088 + Iter 10: RMS(Cart)= 0.0000008068 RMS(Int)= 0.0000015253 + Iter 11: RMS(Cart)= 0.0000004231 RMS(Int)= 0.0000007999 + Iter 12: RMS(Cart)= 0.0000002219 RMS(Int)= 0.0000004195 + Iter 13: RMS(Cart)= 0.0000001163 RMS(Int)= 0.0000002200 + Iter 14: RMS(Cart)= 0.0000000610 RMS(Int)= 0.0000001153 + Iter 15: RMS(Cart)= 0.0000000320 RMS(Int)= 0.0000000605 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0021983885 0.0000050000 NO + RMS gradient 0.0014916369 0.0001000000 NO + MAX gradient 0.0064839140 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1735456691 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0918 Max(Angles) 2.84 + Max(Dihed) 8.24 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3937 -0.000084 0.0024 1.3961 + 2. B(C 2,C 1) 1.3833 -0.000718 -0.0016 1.3817 + 3. B(C 3,C 2) 1.3886 -0.006277 0.0094 1.3980 + 4. B(C 4,C 3) 1.3981 -0.000237 -0.0024 1.3958 + 5. B(H 5,C 1) 1.0889 0.006484 -0.0099 1.0789 + 6. B(H 6,C 2) 1.0851 0.003523 -0.0036 1.0815 + 7. B(H 7,C 4) 1.0832 0.000668 -0.0005 1.0828 + 8. B(C 8,C 3) 1.5156 -0.000650 0.0008 1.5164 + 9. B(C 9,C 8) 2.7849 0.003048 -0.0918 2.6930 + 10. B(H 10,C 9) 1.1147 -0.005106 0.0040 1.1187 + 11. B(H 11,C 8) 1.1219 0.001676 -0.0016 1.1203 + 12. B(H 12,C 9) 1.1228 0.001961 -0.0016 1.1212 + 13. B(C 13,C 0) 1.4955 -0.000165 0.0003 1.4957 + 14. B(H 14,C 13) 1.0856 0.000989 -0.0005 1.0851 + 15. B(C 15,C 13) 1.3142 0.001033 0.0014 1.3157 + 16. B(H 16,C 15) 1.0814 0.001072 -0.0007 1.0807 + 17. B(H 17,C 15) 1.0809 0.000012 0.0000 1.0810 + 18. B(C 18,C 0) 1.3954 -0.002554 -0.0004 1.3950 + 19. B(C 18,C 4) 1.3795 -0.000788 0.0023 1.3818 + 20. B(H 19,C 18) 1.0832 0.000294 -0.0000 1.0832 + 21. A(C 13,C 0,C 18) 119.19 -0.000079 0.07 119.26 + 22. A(C 1,C 0,C 18) 117.72 -0.000258 0.06 117.78 + 23. A(C 1,C 0,C 13) 123.09 0.000336 -0.11 122.98 + 24. A(C 0,C 1,C 2) 121.11 -0.000232 0.06 121.17 + 25. A(C 0,C 1,H 5) 120.01 0.000106 -0.02 119.99 + 26. A(C 2,C 1,H 5) 118.88 0.000126 -0.04 118.84 + 27. A(C 1,C 2,H 6) 119.54 -0.000057 0.04 119.57 + 28. A(C 1,C 2,C 3) 121.02 0.000792 -0.21 120.81 + 29. A(C 3,C 2,H 6) 119.44 -0.000735 0.21 119.65 + 30. A(C 2,C 3,C 8) 122.94 -0.001071 1.13 124.07 + 31. A(C 4,C 3,C 8) 118.34 0.000754 -0.23 118.11 + 32. A(C 2,C 3,C 4) 118.04 -0.000121 0.28 118.32 + 33. A(C 3,C 4,H 7) 119.35 -0.000863 0.20 119.54 + 34. A(H 7,C 4,C 18) 119.86 0.000382 -0.11 119.75 + 35. A(C 3,C 4,C 18) 120.77 0.000474 -0.07 120.70 + 36. A(C 3,C 8,C 9) 107.67 0.000519 0.28 107.95 + 37. A(C 3,C 8,H 11) 105.51 0.000690 -0.23 105.28 + 38. A(C 9,C 8,H 11) 69.87 -0.005223 2.84 72.71 + 39. A(H 10,C 9,H 12) 101.08 -0.001260 0.14 101.21 + 40. A(C 8,C 9,H 10) 139.81 0.000601 -0.18 139.63 + 41. A(C 8,C 9,H 12) 117.80 0.000948 -0.43 117.36 + 42. A(C 0,C 13,H 14) 114.14 0.000042 -0.08 114.06 + 43. A(C 0,C 13,C 15) 126.99 -0.000135 0.03 127.01 + 44. A(H 14,C 13,C 15) 118.87 0.000093 0.05 118.93 + 45. A(C 13,C 15,H 16) 123.09 -0.000016 0.09 123.17 + 46. A(C 13,C 15,H 17) 121.27 -0.000093 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.64 0.000109 -0.09 115.55 + 48. A(C 0,C 18,C 4) 121.23 -0.000713 0.16 121.40 + 49. A(C 0,C 18,H 19) 119.01 -0.000496 0.16 119.17 + 50. A(C 4,C 18,H 19) 119.74 0.001203 -0.29 119.45 + 51. D(C 2,C 1,C 0,C 13) -179.31 -0.000006 0.10 -179.21 + 52. D(C 2,C 1,C 0,C 18) 1.17 0.000196 -0.25 0.92 + 53. D(H 5,C 1,C 0,C 13) 0.43 0.000123 -0.20 0.23 + 54. D(H 5,C 1,C 0,C 18) -179.09 0.000325 -0.55 -179.64 + 55. D(C 3,C 2,C 1,H 5) 179.88 0.000345 -0.58 179.30 + 56. D(C 3,C 2,C 1,C 0) -0.38 0.000473 -0.88 -1.25 + 57. D(H 6,C 2,C 1,H 5) -0.19 0.000053 -0.01 -0.21 + 58. D(H 6,C 2,C 1,C 0) 179.55 0.000180 -0.31 179.24 + 59. D(C 4,C 3,C 2,H 6) 178.00 -0.000873 1.18 179.18 + 60. D(C 4,C 3,C 2,C 1) -2.07 -0.001165 1.77 -0.30 + 61. D(C 8,C 3,C 2,H 6) 7.64 0.002113 -3.38 4.26 + 62. D(C 8,C 3,C 2,C 1) -172.43 0.001822 -2.79 -175.22 + 63. D(H 7,C 4,C 3,C 2) -177.78 0.000983 -1.34 -179.13 + 64. D(H 7,C 4,C 3,C 8) -6.98 -0.002039 3.49 -3.48 + 65. D(C 18,C 4,C 3,C 2) 3.77 0.001263 -1.80 1.96 + 66. D(C 18,C 4,C 3,C 8) 174.57 -0.001759 3.03 177.61 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.004692 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -170.33 -0.001617 -4.92 -175.25 + 69. D(H 11,C 8,C 3,C 2) -73.35 0.000610 -3.31 -76.67 + 70. D(H 11,C 8,C 3,C 4) 116.32 0.003685 -8.24 108.08 + 71. D(H 10,C 9,C 8,C 3) 55.84 -0.000379 2.54 58.39 + 72. D(H 10,C 9,C 8,H 11) 156.34 -0.001124 2.51 158.85 + 73. D(H 12,C 9,C 8,C 3) -140.28 0.001189 -2.61 -142.89 + 74. D(H 12,C 9,C 8,H 11) -39.79 0.000445 -2.64 -42.43 + 75. D(H 14,C 13,C 0,C 1) -178.24 0.000116 -0.23 -178.47 + 76. D(H 14,C 13,C 0,C 18) 1.27 -0.000090 0.16 1.42 + 77. D(C 15,C 13,C 0,C 1) 1.91 0.000128 -0.25 1.67 + 78. D(C 15,C 13,C 0,C 18) -178.58 -0.000077 0.13 -178.44 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000026 -0.02 -0.03 + 80. D(H 16,C 15,C 13,H 14) -179.84 0.000039 -0.05 -179.89 + 81. D(H 17,C 15,C 13,C 0) 179.96 -0.000000 0.01 179.97 + 82. D(H 17,C 15,C 13,H 14) 0.12 0.000013 -0.01 0.11 + 83. D(C 4,C 18,C 0,C 1) 0.54 -0.000125 0.16 0.70 + 84. D(H 19,C 18,C 4,C 3) 178.43 -0.000316 0.37 178.80 + 85. D(H 19,C 18,C 0,C 1) 179.06 -0.000386 0.71 179.77 + 86. D(H 19,C 18,C 0,C 13) -0.47 -0.000194 0.36 -0.11 + 87. D(C 0,C 18,C 4,C 3) -3.05 -0.000604 0.92 -2.13 + 88. D(C 4,C 18,C 0,C 13) -179.00 0.000067 -0.19 -179.18 + 89. D(C 0,C 18,C 4,H 7) 178.51 -0.000303 0.45 178.96 + 90. D(H 19,C 18,C 4,H 7) -0.01 -0.000015 -0.10 -0.12 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.460278 -1.440378 -0.321263 + C -0.395575 -0.711987 0.506843 + C -0.470249 0.665289 0.423931 + C 0.330710 1.373152 -0.477320 + C 1.209415 0.650041 -1.285589 + H -1.020678 -1.225048 1.221025 + H -1.151753 1.202258 1.069477 + H 1.850325 1.176488 -1.981662 + C 0.377739 2.886682 -0.557638 + C -1.309315 3.874348 1.294520 + H -1.473528 3.837953 2.400530 + H -0.562761 3.179460 -1.091272 + H -1.887201 4.795630 1.021894 + C 0.560108 -2.932158 -0.278610 + H 1.290026 -3.346570 -0.966342 + C -0.131344 -3.750716 0.484800 + H -0.875816 -3.413070 1.191589 + H 0.016723 -4.820489 0.438924 + C 1.253679 -0.729464 -1.221662 + H 1.929218 -1.271425 -1.872176 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.869799 -2.721920 -0.607098 + 1 C 6.0000 0 12.011 -0.747529 -1.345460 0.957794 + 2 C 6.0000 0 12.011 -0.888642 1.257215 0.801114 + 3 C 6.0000 0 12.011 0.624951 2.594881 -0.902003 + 4 C 6.0000 0 12.011 2.285463 1.228400 -2.429412 + 5 H 1.0000 0 1.008 -1.928802 -2.315004 2.307404 + 6 H 1.0000 0 1.008 -2.176498 2.271939 2.021019 + 7 H 1.0000 0 1.008 3.496607 2.223241 -3.744798 + 8 C 6.0000 0 12.011 0.713823 5.455038 -1.053783 + 9 C 6.0000 0 12.011 -2.474247 7.321456 2.446288 + 10 H 1.0000 0 1.008 -2.784565 7.252680 4.536344 + 11 H 1.0000 0 1.008 -1.063464 6.008309 -2.062205 + 12 H 1.0000 0 1.008 -3.566292 9.062428 1.931100 + 13 C 6.0000 0 12.011 1.058450 -5.540976 -0.526496 + 14 H 1.0000 0 1.008 2.437796 -6.324100 -1.826122 + 15 C 6.0000 0 12.011 -0.248204 -7.087825 0.916140 + 16 H 1.0000 0 1.008 -1.655052 -6.449767 2.251776 + 17 H 1.0000 0 1.008 0.031602 -9.109403 0.829446 + 18 C 6.0000 0 12.011 2.369109 -1.378488 -2.308607 + 19 H 1.0000 0 1.008 3.645694 -2.402644 -3.537900 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395993094746 0.00000000 0.00000000 + C 2 1 0 1.381788742192 121.17184841 0.00000000 + C 3 2 1 1.398162423836 120.82026107 358.76919250 + C 4 3 2 1.395819011763 118.13924879 359.77294020 + H 2 1 3 1.078907861288 119.98382326 179.41157588 + H 3 2 1 1.081440181629 119.54768318 179.21390301 + H 5 4 3 1.082787579638 119.53783895 180.86092520 + C 4 3 2 1.516388959503 123.86480514 184.53391033 + C 7 3 2 2.686174333511 125.51398725 173.23348821 + H 10 7 3 1.118726292107 93.38667775 218.92072018 + H 9 4 3 1.120278218859 105.07271691 283.44898428 + H 10 7 3 1.121176916472 145.81865102 103.54562740 + C 1 2 3 1.495724893881 122.98365287 180.83732841 + H 14 1 2 1.085123929735 114.06153279 181.55011957 + C 14 1 2 1.315650697130 127.01309652 1.68328586 + H 16 14 1 1.080644376796 123.17372174 359.97372074 + H 16 14 1 1.080945236820 121.27335073 179.97263017 + C 5 4 3 1.381695517472 120.70444158 1.91829600 + H 19 5 4 1.083163339805 119.45566363 178.78775813 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638044633916 0.00000000 0.00000000 + C 2 1 0 2.611202297679 121.17184841 0.00000000 + C 3 2 1 2.642144071789 120.82026107 358.76919250 + C 4 3 2 2.637715664754 118.13924879 359.77294020 + H 2 1 3 2.038840381569 119.98382326 179.41157588 + H 3 2 1 2.043625773497 119.54768318 179.21390301 + H 5 4 3 2.046171986728 119.53783895 180.86092520 + C 4 3 2 2.865559845962 123.86480514 184.53391033 + C 7 3 2 5.076133838304 125.51398725 173.23348821 + H 10 7 3 2.114086310899 93.38667775 218.92072018 + H 9 4 3 2.117019027441 105.07271691 283.44898428 + H 10 7 3 2.118717319807 145.81865102 103.54562740 + C 1 2 3 2.826510421124 122.98365287 180.83732841 + H 14 1 2 2.050587048564 114.06153279 181.55011957 + C 14 1 2 2.486219505479 127.01309652 1.68328586 + H 16 14 1 2.042121920307 123.17372174 359.97372074 + H 16 14 1 2.042690463356 121.27335073 179.97263017 + C 5 4 3 2.611026128489 120.70444158 1.91829600 + H 19 5 4 2.046882070535 119.45566363 178.78775813 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.691e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4585588129 0.000000000000 0.00467344 0.00039912 0.0167687 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.45937570 -0.0008168888 0.002716 0.002716 0.015682 0.001318 + *** Restarting incremental Fock matrix formation *** + 2 -379.46227054 -0.0028948369 0.003413 0.005633 0.011531 0.000661 + 3 -379.46287572 -0.0006051832 0.001720 0.006112 0.016042 0.000744 + 4 -379.46312843 -0.0002527105 0.000964 0.002506 0.004776 0.000216 + 5 -379.46316024 -0.0000318071 0.000697 0.004188 0.006684 0.000318 + 6 -379.46318432 -0.0000240767 0.000263 0.000932 0.001390 0.000069 + 7 -379.46318744 -0.0000031243 0.000128 0.000556 0.000984 0.000044 + 8 -379.46318857 -0.0000011309 0.000040 0.000096 0.000175 0.000014 + 9 -379.46318871 -0.0000001341 0.000016 0.000030 0.000063 0.000005 + 10 -379.46318872 -0.0000000130 0.000008 0.000023 0.000037 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.46318872 Eh -10325.71831 eV + Last Energy change ... -2.4576e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4349e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.463188720916 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000561268 0.000516692 -0.000548754 + 2 C : -0.001810685 -0.001389373 0.002959213 + 3 C : -0.000322577 -0.001433199 0.002311992 + 4 C : -0.001034139 0.002664038 -0.005780206 + 5 C : 0.000821076 -0.001572421 0.001182073 + 6 H : 0.001585893 0.001416652 -0.001678355 + 7 H : -0.000722043 -0.000061796 -0.000010567 + 8 H : -0.000118144 0.000488360 -0.000372572 + 9 C : 0.009251009 -0.004622279 -0.004544171 + 10 C : -0.002200709 0.002273731 0.002936093 + 11 H : -0.001368907 0.000463589 -0.001774900 + 12 H : -0.002890204 0.000831882 0.004584506 + 13 H : -0.001456553 0.000351329 0.001035031 + 14 C : 0.001504325 0.001584507 -0.001702402 + 15 H : 0.000404182 0.000105324 -0.000382680 + 16 C : -0.001603470 -0.001847000 0.001710283 + 17 H : -0.000362424 -0.000079071 0.000333803 + 18 H : -0.000024908 -0.000040699 0.000056122 + 19 C : -0.000171566 0.000704525 -0.000349443 + 20 H : -0.000041424 -0.000354791 0.000034935 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0167185132 +RMS gradient ... 0.0021583508 +MAX gradient ... 0.0092510088 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.755 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.608 sec ( 91.6%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.463188721 Eh +Current gradient norm .... 0.016718513 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.725760820 +Lowest eigenvalues of augmented Hessian: + -0.006852921 0.001515578 0.001650577 0.006615061 0.009295521 +Length of the computed step .... 0.947897841 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.006853 + iter: 1 x= -0.010097 g= 249.215142 f(x)= 0.808510 + iter: 2 x= -0.014254 g= 81.414957 f(x)= 0.338423 + iter: 3 x= -0.018643 g= 29.808824 f(x)= 0.130822 + iter: 4 x= -0.021717 g= 13.585257 f(x)= 0.041769 + iter: 5 x= -0.022671 g= 8.683124 f(x)= 0.008286 + iter: 6 x= -0.022737 g= 7.654155 f(x)= 0.000505 + iter: 7 x= -0.022738 g= 7.589217 f(x)= 0.000002 + iter: 8 x= -0.022738 g= 7.588941 f(x)= 0.000000 + iter: 9 x= -0.022738 g= 7.588941 f(x)= 0.000000 +The output lambda is .... -0.022738 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0585717878 RMS(Int)= 0.9357897159 + Iter 1: RMS(Cart)= 0.0015990758 RMS(Int)= 0.0010532491 + Iter 2: RMS(Cart)= 0.0001152126 RMS(Int)= 0.0000814932 + Iter 3: RMS(Cart)= 0.0000107462 RMS(Int)= 0.0000090317 + Iter 4: RMS(Cart)= 0.0000010053 RMS(Int)= 0.0000007297 + Iter 5: RMS(Cart)= 0.0000000969 RMS(Int)= 0.0000000796 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001337112 RMS(Int)= 0.0002597709 + Iter 1: RMS(Cart)= 0.0000700524 RMS(Int)= 0.0001360938 + Iter 2: RMS(Cart)= 0.0000367004 RMS(Int)= 0.0000712987 + Iter 3: RMS(Cart)= 0.0000192271 RMS(Int)= 0.0000373528 + Iter 4: RMS(Cart)= 0.0000100729 RMS(Int)= 0.0000195688 + Iter 5: RMS(Cart)= 0.0000052771 RMS(Int)= 0.0000102519 + Iter 6: RMS(Cart)= 0.0000027646 RMS(Int)= 0.0000053708 + Iter 7: RMS(Cart)= 0.0000014484 RMS(Int)= 0.0000028137 + Iter 8: RMS(Cart)= 0.0000007588 RMS(Int)= 0.0000014741 + Iter 9: RMS(Cart)= 0.0000003975 RMS(Int)= 0.0000007723 + Iter 10: RMS(Cart)= 0.0000002083 RMS(Int)= 0.0000004046 + Iter 11: RMS(Cart)= 0.0000001091 RMS(Int)= 0.0000002120 + Iter 12: RMS(Cart)= 0.0000000572 RMS(Int)= 0.0000001110 + Iter 13: RMS(Cart)= 0.0000000299 RMS(Int)= 0.0000000582 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0021060232 0.0000050000 NO + RMS gradient 0.0011984565 0.0001000000 NO + MAX gradient 0.0057921423 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2115359230 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1119 Max(Angles) 4.17 + Max(Dihed) 7.65 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000617 0.0013 1.3973 + 2. B(C 2,C 1) 1.3818 -0.000162 -0.0009 1.3809 + 3. B(C 3,C 2) 1.3982 0.002958 0.0068 1.4050 + 4. B(C 4,C 3) 1.3958 0.000275 -0.0015 1.3943 + 5. B(H 5,C 1) 1.0789 -0.002704 -0.0035 1.0754 + 6. B(H 6,C 2) 1.0814 0.000418 -0.0041 1.0773 + 7. B(H 7,C 4) 1.0828 0.000407 -0.0010 1.0818 + 8. B(C 8,C 3) 1.5164 -0.000778 0.0023 1.5187 + 9. B(C 9,C 8) 2.6930 0.005792 -0.1119 2.5810 + 10. B(H 10,C 9) 1.1187 -0.001569 0.0054 1.1241 + 11. B(H 11,C 8) 1.1203 0.000460 -0.0022 1.1180 + 12. B(H 12,C 9) 1.1212 0.000788 -0.0029 1.1183 + 13. B(C 13,C 0) 1.4957 0.000271 -0.0001 1.4956 + 14. B(H 14,C 13) 1.0851 0.000474 -0.0013 1.0839 + 15. B(C 15,C 13) 1.3157 0.003488 -0.0026 1.3131 + 16. B(H 16,C 15) 1.0806 0.000443 -0.0013 1.0793 + 17. B(H 17,C 15) 1.0809 0.000034 -0.0000 1.0809 + 18. B(C 18,C 0) 1.3948 0.000082 0.0005 1.3953 + 19. B(C 18,C 4) 1.3817 -0.000421 0.0021 1.3838 + 20. B(H 19,C 18) 1.0832 0.000131 -0.0003 1.0829 + 21. A(C 13,C 0,C 18) 119.26 -0.000340 0.10 119.36 + 22. A(C 1,C 0,C 18) 117.76 0.000575 -0.03 117.72 + 23. A(C 1,C 0,C 13) 122.98 -0.000236 -0.08 122.90 + 24. A(C 0,C 1,C 2) 121.17 -0.000430 0.08 121.25 + 25. A(C 0,C 1,H 5) 119.98 0.000358 -0.05 119.93 + 26. A(C 2,C 1,H 5) 118.84 0.000071 -0.04 118.80 + 27. A(C 1,C 2,H 6) 119.55 -0.000222 -0.01 119.54 + 28. A(C 1,C 2,C 3) 120.82 -0.000098 -0.16 120.66 + 29. A(C 3,C 2,H 6) 119.63 0.000320 0.15 119.78 + 30. A(C 2,C 3,C 8) 123.86 -0.000514 0.77 124.63 + 31. A(C 4,C 3,C 8) 117.83 0.000825 -0.54 117.29 + 32. A(C 2,C 3,C 4) 118.14 -0.000374 -0.01 118.13 + 33. A(C 3,C 4,H 7) 119.54 -0.000432 0.23 119.77 + 34. A(H 7,C 4,C 18) 119.75 0.000304 -0.17 119.58 + 35. A(C 3,C 4,C 18) 120.70 0.000125 -0.05 120.65 + 36. A(C 3,C 8,C 9) 108.07 0.001809 0.23 108.31 + 37. A(C 3,C 8,H 11) 105.07 0.000674 -0.32 104.75 + 38. A(C 9,C 8,H 11) 72.89 -0.005958 4.17 77.06 + 39. A(H 10,C 9,H 12) 101.04 -0.002117 0.45 101.48 + 40. A(C 8,C 9,H 10) 139.46 0.001250 -0.58 138.89 + 41. A(C 8,C 9,H 12) 117.20 0.001263 -0.73 116.47 + 42. A(C 0,C 13,H 14) 114.06 -0.000316 -0.02 114.04 + 43. A(C 0,C 13,C 15) 127.01 -0.000002 0.01 127.03 + 44. A(H 14,C 13,C 15) 118.93 0.000318 0.01 118.94 + 45. A(C 13,C 15,H 16) 123.17 0.000268 0.04 123.21 + 46. A(C 13,C 15,H 17) 121.27 -0.000071 0.01 121.29 + 47. A(H 16,C 15,H 17) 115.55 -0.000197 -0.05 115.50 + 48. A(C 0,C 18,C 4) 121.37 0.000190 0.10 121.47 + 49. A(C 0,C 18,H 19) 119.17 -0.000438 0.22 119.39 + 50. A(C 4,C 18,H 19) 119.46 0.000246 -0.32 119.14 + 51. D(C 2,C 1,C 0,C 13) -179.16 0.000154 -0.10 -179.27 + 52. D(C 2,C 1,C 0,C 18) 0.98 0.000160 -0.24 0.74 + 53. D(H 5,C 1,C 0,C 13) 0.25 0.000042 -0.10 0.15 + 54. D(H 5,C 1,C 0,C 18) -179.61 0.000047 -0.24 -179.85 + 55. D(C 3,C 2,C 1,H 5) 179.35 -0.000038 -0.19 179.16 + 56. D(C 3,C 2,C 1,C 0) -1.23 -0.000148 -0.20 -1.43 + 57. D(H 6,C 2,C 1,H 5) -0.20 -0.000050 0.04 -0.16 + 58. D(H 6,C 2,C 1,C 0) 179.21 -0.000160 0.04 179.25 + 59. D(C 4,C 3,C 2,H 6) 179.33 -0.000072 0.69 180.02 + 60. D(C 4,C 3,C 2,C 1) -0.23 -0.000082 0.91 0.69 + 61. D(C 8,C 3,C 2,H 6) 4.09 0.000802 -2.41 1.68 + 62. D(C 8,C 3,C 2,C 1) -175.47 0.000792 -2.19 -177.66 + 63. D(H 7,C 4,C 3,C 2) -179.14 0.000116 -0.72 -179.86 + 64. D(H 7,C 4,C 3,C 8) -3.61 -0.000765 2.46 -1.15 + 65. D(C 18,C 4,C 3,C 2) 1.92 0.000323 -1.19 0.73 + 66. D(C 18,C 4,C 3,C 8) 177.45 -0.000558 1.98 179.43 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.003682 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -175.25 -0.002758 -3.22 -178.47 + 69. D(H 11,C 8,C 3,C 2) -76.55 0.002154 -4.43 -80.98 + 70. D(H 11,C 8,C 3,C 4) 108.20 0.003078 -7.65 100.55 + 71. D(H 10,C 9,C 8,C 3) 58.25 0.000011 1.70 59.95 + 72. D(H 10,C 9,C 8,H 11) 158.96 -0.001347 2.04 161.00 + 73. D(H 12,C 9,C 8,C 3) -143.00 0.001369 -1.99 -144.98 + 74. D(H 12,C 9,C 8,H 11) -42.29 0.000011 -1.65 -43.94 + 75. D(H 14,C 13,C 0,C 1) -178.45 0.000044 -0.12 -178.57 + 76. D(H 14,C 13,C 0,C 18) 1.41 0.000040 0.01 1.41 + 77. D(C 15,C 13,C 0,C 1) 1.68 0.000048 -0.13 1.55 + 78. D(C 15,C 13,C 0,C 18) -178.46 0.000044 -0.01 -178.47 + 79. D(H 16,C 15,C 13,C 0) -0.03 0.000018 -0.04 -0.07 + 80. D(H 16,C 15,C 13,H 14) -179.89 0.000023 -0.05 -179.94 + 81. D(H 17,C 15,C 13,C 0) 179.97 0.000014 -0.02 179.96 + 82. D(H 17,C 15,C 13,H 14) 0.11 0.000020 -0.03 0.08 + 83. D(C 4,C 18,C 0,C 1) 0.73 0.000084 0.03 0.76 + 84. D(H 19,C 18,C 4,C 3) 178.79 -0.000187 0.36 179.15 + 85. D(H 19,C 18,C 0,C 1) 179.74 -0.000057 0.36 180.10 + 86. D(H 19,C 18,C 0,C 13) -0.12 -0.000052 0.24 0.12 + 87. D(C 0,C 18,C 4,C 3) -2.20 -0.000335 0.71 -1.50 + 88. D(C 4,C 18,C 0,C 13) -179.14 0.000089 -0.09 -179.23 + 89. D(C 0,C 18,C 4,H 7) 178.86 -0.000119 0.23 179.08 + 90. D(H 19,C 18,C 4,H 7) -0.15 0.000028 -0.12 -0.27 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.454328 -1.436592 -0.311122 + C -0.392507 -0.722420 0.540346 + C -0.467695 0.655427 0.485983 + C 0.332403 1.382635 -0.411370 + C 1.189575 0.673284 -1.251837 + H -1.008556 -1.247348 1.248436 + H -1.139831 1.176959 1.146935 + H 1.819528 1.207158 -1.950744 + C 0.357117 2.897845 -0.511640 + C -1.296598 3.855003 1.223517 + H -1.456115 3.845300 2.336226 + H -0.537117 3.152699 -1.132451 + H -1.846732 4.782778 0.928261 + C 0.553119 -2.928873 -0.294586 + H 1.272364 -3.331561 -0.998360 + C -0.127042 -3.757986 0.463132 + H -0.860033 -3.432735 1.185497 + H 0.019015 -4.826984 0.397278 + C 1.235024 -0.709089 -1.209958 + H 1.899751 -1.235502 -1.883543 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.858556 -2.714766 -0.587936 + 1 C 6.0000 0 12.011 -0.741731 -1.365176 1.021106 + 2 C 6.0000 0 12.011 -0.883815 1.238577 0.918375 + 3 C 6.0000 0 12.011 0.628150 2.612802 -0.777376 + 4 C 6.0000 0 12.011 2.247971 1.272323 -2.365629 + 5 H 1.0000 0 1.008 -1.905894 -2.357146 2.359202 + 6 H 1.0000 0 1.008 -2.153969 2.224131 2.167393 + 7 H 1.0000 0 1.008 3.438409 2.281198 -3.686371 + 8 C 6.0000 0 12.011 0.674852 5.476134 -0.966860 + 9 C 6.0000 0 12.011 -2.450215 7.284899 2.312112 + 10 H 1.0000 0 1.008 -2.751658 7.266565 4.414827 + 11 H 1.0000 0 1.008 -1.015004 5.957738 -2.140022 + 12 H 1.0000 0 1.008 -3.489818 9.038141 1.754160 + 13 C 6.0000 0 12.011 1.045244 -5.534767 -0.556686 + 14 H 1.0000 0 1.008 2.404420 -6.295738 -1.886628 + 15 C 6.0000 0 12.011 -0.240074 -7.101565 0.875192 + 16 H 1.0000 0 1.008 -1.625226 -6.486929 2.240265 + 17 H 1.0000 0 1.008 0.035934 -9.121677 0.750746 + 18 C 6.0000 0 12.011 2.333857 -1.339983 -2.286490 + 19 H 1.0000 0 1.008 3.590010 -2.334761 -3.559379 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397200920007 0.00000000 0.00000000 + C 2 1 0 1.380966845329 121.26515653 0.00000000 + C 3 2 1 1.405072869636 120.69898335 358.53594010 + C 4 3 2 1.394385043410 118.14505307 0.70595450 + H 2 1 3 1.075386789309 119.93191904 179.39425258 + H 3 2 1 1.077321154178 119.52639467 179.20209837 + H 5 4 3 1.081818787586 119.75672102 180.18829306 + C 4 3 2 1.518725419409 124.59648845 182.24462184 + C 9 4 3 2.581025305879 108.37130270 0.00000000 + H 10 9 4 1.124126871192 138.86529644 59.84112774 + H 9 4 3 1.118038486445 104.54052648 279.05481424 + H 10 9 4 1.118297912151 116.44659873 214.91493111 + C 1 2 3 1.495638418195 122.90813753 180.72189438 + H 14 1 2 1.083868160879 114.03831450 181.42406749 + C 14 1 2 1.313081736976 127.02573531 1.54346788 + H 16 14 1 1.079294256266 123.21078816 359.93506347 + H 16 14 1 1.080936984509 121.28561288 179.95525452 + C 5 4 3 1.383753511733 120.67453574 0.75623676 + H 19 5 4 1.082907595276 119.14112063 179.14626354 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640327092875 0.00000000 0.00000000 + C 2 1 0 2.609649137696 121.26515653 0.00000000 + C 3 2 1 2.655202921814 120.69898335 358.53594010 + C 4 3 2 2.635005857280 118.14505307 0.70595450 + H 2 1 3 2.032186519832 119.93191904 179.39425258 + H 3 2 1 2.035841939677 119.52639467 179.20209837 + H 5 4 3 2.044341235068 119.75672102 180.18829306 + C 4 3 2 2.869975115308 124.59648845 182.24462184 + C 9 4 3 4.877430972833 108.37130270 0.00000000 + H 10 9 4 2.124291926334 138.86529644 59.84112774 + H 9 4 3 2.112786546565 104.54052648 279.05481424 + H 10 9 4 2.113276790101 116.44659873 214.91493111 + C 1 2 3 2.826347005760 122.90813753 180.72189438 + H 14 1 2 2.048213989338 114.03831450 181.42406749 + C 14 1 2 2.481364874338 127.02573531 1.54346788 + H 16 14 1 2.039570562257 123.21078816 359.93506347 + H 16 14 1 2.042674868749 121.28561288 179.95525452 + C 5 4 3 2.614915174028 120.67453574 0.75623676 + H 19 5 4 2.046398783415 119.14112063 179.14626354 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.697e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4623322356 0.000000000000 0.00456451 0.00033065 0.0191253 0.7000 + 1 -379.4629083871 -0.000576151491 0.00489456 0.00033370 0.0173461 0.7000 + ***Turning on DIIS*** + 2 -379.4634370013 -0.000528614188 0.01494552 0.00096516 0.0154800 0.0000 + 3 -379.4641834535 -0.000746452226 0.01235118 0.00057648 0.0098830 0.0000 + 4 -379.4642638643 -0.000080410857 0.00835284 0.00032153 0.0058486 0.0000 + 5 -379.4649705461 -0.000706681771 0.00653364 0.00024467 0.0035685 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.46555306 -0.0005825152 0.001547 0.001547 0.004758 0.000184 + *** Restarting incremental Fock matrix formation *** + 7 -379.46577438 -0.0002213234 0.000511 0.001056 0.001888 0.000086 + 8 -379.46578298 -0.0000085992 0.000371 0.003310 0.006347 0.000285 + 9 -379.46579576 -0.0000127759 0.000071 0.000206 0.000326 0.000018 + 10 -379.46579601 -0.0000002536 0.000048 0.000141 0.000210 0.000011 + 11 -379.46579609 -0.0000000795 0.000020 0.000051 0.000073 0.000004 + 12 -379.46579610 -0.0000000100 0.000012 0.000064 0.000094 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.46579611 Eh -10325.78927 eV + Last Energy change ... -5.1617e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1495e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.465796107986 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000473164 -0.000656108 0.000633172 + 2 C : -0.003956113 -0.003755206 0.005320037 + 3 C : -0.008204020 -0.001988282 0.007254069 + 4 C : 0.006993655 0.005038445 -0.006393489 + 5 C : 0.000599993 0.000458759 -0.001132627 + 6 H : 0.003555389 0.003138062 -0.003845088 + 7 H : 0.001555008 -0.002142361 -0.001961940 + 8 H : -0.000227530 -0.000223039 0.000187591 + 9 C : 0.009755971 -0.005447288 -0.009186552 + 10 C : -0.005070718 0.005955278 0.000781717 + 11 H : -0.002296883 0.000410744 0.003095606 + 12 H : -0.002097957 0.000045617 0.005353960 + 13 H : -0.000558901 -0.001208220 0.001334734 + 14 C : 0.000027127 -0.001484509 0.000130628 + 15 H : -0.000362570 0.000531272 0.000411144 + 16 C : -0.000269416 0.001264643 0.000063900 + 17 H : 0.000484179 -0.000469948 -0.000438501 + 18 H : -0.000033349 -0.000081201 0.000037346 + 19 C : 0.000702162 0.000224755 -0.001564996 + 20 H : -0.000122863 0.000388587 -0.000080711 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0260628040 +RMS gradient ... 0.0033646935 +MAX gradient ... 0.0097559709 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.776 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.628 sec ( 91.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.465796108 Eh +Current gradient norm .... 0.026062804 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.213531257 +Lowest eigenvalues of augmented Hessian: + -0.047123123 -0.006099424 0.001513538 0.001640248 0.008710258 +Length of the computed step .... 4.575143913 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.047123 + iter: 1 x= -0.048203 g=19294.507907 f(x)= 20.841942 + iter: 2 x= -0.049816 g= 5734.425801 f(x)= 9.246713 + iter: 3 x= -0.052207 g= 1711.305515 f(x)= 4.092685 + iter: 4 x= -0.055700 g= 515.673022 f(x)= 1.801298 + iter: 5 x= -0.060621 g= 158.967588 f(x)= 0.782194 + iter: 6 x= -0.066990 g= 51.630287 f(x)= 0.328855 + iter: 7 x= -0.073802 g= 18.776519 f(x)= 0.127906 + iter: 8 x= -0.078643 g= 8.503333 f(x)= 0.041159 + iter: 9 x= -0.080170 g= 5.406919 f(x)= 0.008258 + iter: 10 x= -0.080278 g= 4.752949 f(x)= 0.000514 + iter: 11 x= -0.080279 g= 4.710808 f(x)= 0.000002 + iter: 12 x= -0.080279 g= 4.710621 f(x)= 0.000000 + iter: 13 x= -0.080279 g= 4.710621 f(x)= -0.000000 +The output lambda is .... -0.080279 (13 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0598517761 RMS(Int)= 0.6629206230 + Iter 1: RMS(Cart)= 0.0006936484 RMS(Int)= 0.0002589540 + Iter 2: RMS(Cart)= 0.0000328864 RMS(Int)= 0.0000105861 + Iter 3: RMS(Cart)= 0.0000014283 RMS(Int)= 0.0000004655 + Iter 4: RMS(Cart)= 0.0000000581 RMS(Int)= 0.0000000186 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0003478565 RMS(Int)= 0.0006959784 + Iter 1: RMS(Cart)= 0.0001819882 RMS(Int)= 0.0003641338 + Iter 2: RMS(Cart)= 0.0000952157 RMS(Int)= 0.0001905188 + Iter 3: RMS(Cart)= 0.0000498179 RMS(Int)= 0.0000996829 + Iter 4: RMS(Cart)= 0.0000260656 RMS(Int)= 0.0000521563 + Iter 5: RMS(Cart)= 0.0000136381 RMS(Int)= 0.0000272894 + Iter 6: RMS(Cart)= 0.0000071358 RMS(Int)= 0.0000142785 + Iter 7: RMS(Cart)= 0.0000037336 RMS(Int)= 0.0000074709 + Iter 8: RMS(Cart)= 0.0000019535 RMS(Int)= 0.0000039090 + Iter 9: RMS(Cart)= 0.0000010221 RMS(Int)= 0.0000020453 + Iter 10: RMS(Cart)= 0.0000005348 RMS(Int)= 0.0000010701 + Iter 11: RMS(Cart)= 0.0000002798 RMS(Int)= 0.0000005599 + Iter 12: RMS(Cart)= 0.0000001464 RMS(Int)= 0.0000002930 + Iter 13: RMS(Cart)= 0.0000000766 RMS(Int)= 0.0000001533 + Iter 14: RMS(Cart)= 0.0000000401 RMS(Int)= 0.0000000802 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0026073871 0.0000050000 NO + RMS gradient 0.0019998330 0.0001000000 NO + MAX gradient 0.0104954810 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2814044148 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1489 Max(Angles) 1.73 + Max(Dihed) 1.62 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3972 0.000937 -0.0018 1.3954 + 2. B(C 2,C 1) 1.3810 0.000298 -0.0004 1.3805 + 3. B(C 3,C 2) 1.4051 0.009490 -0.0158 1.3893 + 4. B(C 4,C 3) 1.3944 0.000344 0.0019 1.3963 + 5. B(H 5,C 1) 1.0754 -0.006100 -0.0098 1.0656 + 6. B(H 6,C 2) 1.0773 -0.003211 0.0149 1.0922 + 7. B(H 7,C 4) 1.0818 -0.000364 0.0033 1.0851 + 8. B(C 8,C 3) 1.5187 -0.000339 0.0010 1.5197 + 9. B(C 9,C 8) 2.5810 0.010495 -0.1489 2.4321 + 10. B(H 10,C 9) 1.1241 0.003387 -0.0225 1.1016 + 11. B(H 11,C 8) 1.1180 -0.001285 0.0072 1.1253 + 12. B(H 12,C 9) 1.1183 -0.001080 0.0079 1.1262 + 13. B(C 13,C 0) 1.4956 0.000231 0.0004 1.4960 + 14. B(H 14,C 13) 1.0839 -0.000705 0.0049 1.0887 + 15. B(C 15,C 13) 1.3131 -0.000739 0.0176 1.3307 + 16. B(H 16,C 15) 1.0793 -0.000764 0.0046 1.0839 + 17. B(H 17,C 15) 1.0809 0.000074 -0.0003 1.0806 + 18. B(C 18,C 0) 1.3952 0.002661 -0.0068 1.3884 + 19. B(C 18,C 4) 1.3838 0.000616 -0.0039 1.3798 + 20. B(H 19,C 18) 1.0829 -0.000214 0.0010 1.0839 + 21. A(C 13,C 0,C 18) 119.37 -0.000218 -0.03 119.34 + 22. A(C 1,C 0,C 18) 117.72 0.001001 -0.22 117.51 + 23. A(C 1,C 0,C 13) 122.91 -0.000783 0.27 123.17 + 24. A(C 0,C 1,C 2) 121.27 -0.000430 -0.04 121.23 + 25. A(C 0,C 1,H 5) 119.93 0.000388 0.05 119.98 + 26. A(C 2,C 1,H 5) 118.80 0.000041 0.01 118.81 + 27. A(C 1,C 2,H 6) 119.53 -0.000322 -0.28 119.25 + 28. A(C 1,C 2,C 3) 120.70 -0.000676 0.55 121.25 + 29. A(C 3,C 2,H 6) 119.77 0.000997 -0.24 119.54 + 30. A(C 2,C 3,C 8) 124.60 -0.000428 0.52 125.12 + 31. A(C 4,C 3,C 8) 117.24 0.000784 -0.42 116.82 + 32. A(C 2,C 3,C 4) 118.15 -0.000343 -0.40 117.74 + 33. A(C 3,C 4,H 7) 119.76 0.000215 -0.39 119.37 + 34. A(H 7,C 4,C 18) 119.57 0.000119 -0.06 119.51 + 35. A(C 3,C 4,C 18) 120.67 -0.000335 0.44 121.11 + 36. A(C 3,C 8,C 9) 108.37 0.003515 -0.81 107.56 + 37. A(C 3,C 8,H 11) 104.54 0.000281 0.42 104.96 + 38. A(C 9,C 8,H 11) 77.07 -0.005989 1.73 78.80 + 39. A(H 10,C 9,H 12) 101.46 -0.002151 0.25 101.71 + 40. A(C 8,C 9,H 10) 138.87 0.001743 -0.51 138.35 + 41. A(C 8,C 9,H 12) 116.45 0.000978 0.37 116.82 + 42. A(C 0,C 13,H 14) 114.04 -0.000255 -0.11 113.93 + 43. A(C 0,C 13,C 15) 127.03 -0.000079 0.08 127.11 + 44. A(H 14,C 13,C 15) 118.94 0.000334 0.03 118.96 + 45. A(C 13,C 15,H 16) 123.21 0.000302 0.05 123.26 + 46. A(C 13,C 15,H 17) 121.29 -0.000089 0.00 121.29 + 47. A(H 16,C 15,H 17) 115.50 -0.000213 -0.05 115.45 + 48. A(C 0,C 18,C 4) 121.47 0.000774 -0.09 121.38 + 49. A(C 0,C 18,H 19) 119.39 -0.000046 -0.17 119.21 + 50. A(C 4,C 18,H 19) 119.14 -0.000729 0.29 119.44 + 51. D(C 2,C 1,C 0,C 13) -179.28 0.000174 0.05 -179.23 + 52. D(C 2,C 1,C 0,C 18) 0.73 0.000091 0.03 0.76 + 53. D(H 5,C 1,C 0,C 13) 0.12 -0.000006 0.02 0.14 + 54. D(H 5,C 1,C 0,C 18) -179.88 -0.000089 0.00 -179.88 + 55. D(C 3,C 2,C 1,H 5) 179.13 -0.000256 0.28 179.41 + 56. D(C 3,C 2,C 1,C 0) -1.46 -0.000432 0.26 -1.21 + 57. D(H 6,C 2,C 1,H 5) -0.20 -0.000143 0.04 -0.16 + 58. D(H 6,C 2,C 1,C 0) 179.20 -0.000319 0.02 179.22 + 59. D(C 4,C 3,C 2,H 6) -179.96 0.000364 -0.00 -179.97 + 60. D(C 4,C 3,C 2,C 1) 0.71 0.000486 -0.22 0.49 + 61. D(C 8,C 3,C 2,H 6) 1.58 -0.000200 1.11 2.69 + 62. D(C 8,C 3,C 2,C 1) -177.76 -0.000078 0.90 -176.86 + 63. D(H 7,C 4,C 3,C 2) -179.81 -0.000304 -0.00 -179.81 + 64. D(H 7,C 4,C 3,C 8) -1.24 0.000201 -0.44 -1.68 + 65. D(C 18,C 4,C 3,C 2) 0.76 -0.000175 0.05 0.80 + 66. D(C 18,C 4,C 3,C 8) 179.33 0.000329 -0.39 178.94 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.002670 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -178.47 -0.003213 0.98 -177.49 + 69. D(H 11,C 8,C 3,C 2) -80.95 0.002944 -1.62 -82.57 + 70. D(H 11,C 8,C 3,C 4) 100.58 0.002401 -0.64 99.94 + 71. D(H 10,C 9,C 8,C 3) 59.84 0.000266 0.48 60.32 + 72. D(H 10,C 9,C 8,H 11) 161.10 -0.001778 1.34 162.43 + 73. D(H 12,C 9,C 8,C 3) -145.09 0.001828 -1.21 -146.30 + 74. D(H 12,C 9,C 8,H 11) -43.83 -0.000217 -0.36 -44.18 + 75. D(H 14,C 13,C 0,C 1) -178.58 0.000009 -0.03 -178.60 + 76. D(H 14,C 13,C 0,C 18) 1.42 0.000093 0.00 1.42 + 77. D(C 15,C 13,C 0,C 1) 1.54 0.000016 -0.05 1.49 + 78. D(C 15,C 13,C 0,C 18) -178.46 0.000100 -0.02 -178.48 + 79. D(H 16,C 15,C 13,C 0) -0.06 -0.000015 0.07 0.00 + 80. D(H 16,C 15,C 13,H 14) -179.94 -0.000007 0.04 -179.90 + 81. D(H 17,C 15,C 13,C 0) 179.96 -0.000006 0.08 180.03 + 82. D(H 17,C 15,C 13,H 14) 0.08 0.000002 0.05 0.13 + 83. D(C 4,C 18,C 0,C 1) 0.75 0.000254 -0.21 0.54 + 84. D(H 19,C 18,C 4,C 3) 179.15 -0.000081 0.03 179.18 + 85. D(H 19,C 18,C 0,C 1) -179.90 0.000136 0.01 -179.89 + 86. D(H 19,C 18,C 0,C 13) 0.10 0.000057 -0.04 0.07 + 87. D(C 0,C 18,C 4,C 3) -1.51 -0.000194 0.21 -1.30 + 88. D(C 4,C 18,C 0,C 13) -179.24 0.000174 -0.26 -179.51 + 89. D(C 0,C 18,C 4,H 7) 179.06 -0.000066 0.27 179.33 + 90. D(H 19,C 18,C 4,H 7) -0.29 0.000046 0.09 -0.20 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.448160 -1.420671 -0.302635 + C -0.407385 -0.713704 0.543760 + C -0.490221 0.663256 0.489459 + C 0.294374 1.395988 -0.391826 + C 1.162727 0.691423 -1.227443 + H -1.019722 -1.237854 1.240769 + H -1.181000 1.183623 1.156534 + H 1.791796 1.236526 -1.923550 + C 0.325193 2.912424 -0.487005 + C -1.231343 3.782755 1.166741 + H -1.369122 3.753888 2.259292 + H -0.556994 3.179054 -1.132709 + H -1.777567 4.729835 0.896370 + C 0.559931 -2.912501 -0.292686 + H 1.290405 -3.305289 -0.998002 + C -0.125093 -3.763892 0.466713 + H -0.869020 -3.449692 1.189740 + H 0.032528 -4.830653 0.396295 + C 1.224432 -0.686512 -1.189786 + H 1.897921 -1.208003 -1.860031 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.846900 -2.684678 -0.571898 + 1 C 6.0000 0 12.011 -0.769847 -1.348705 1.027557 + 2 C 6.0000 0 12.011 -0.926384 1.253372 0.924943 + 3 C 6.0000 0 12.011 0.556287 2.638034 -0.740444 + 4 C 6.0000 0 12.011 2.197235 1.306601 -2.319531 + 5 H 1.0000 0 1.008 -1.926995 -2.339205 2.344713 + 6 H 1.0000 0 1.008 -2.231766 2.236723 2.185533 + 7 H 1.0000 0 1.008 3.386003 2.336695 -3.634983 + 8 C 6.0000 0 12.011 0.614526 5.503684 -0.920305 + 9 C 6.0000 0 12.011 -2.326900 7.148371 2.204822 + 10 H 1.0000 0 1.008 -2.587266 7.093820 4.269443 + 11 H 1.0000 0 1.008 -1.052567 6.007541 -2.140510 + 12 H 1.0000 0 1.008 -3.359114 8.938093 1.693894 + 13 C 6.0000 0 12.011 1.058115 -5.503830 -0.553097 + 14 H 1.0000 0 1.008 2.438513 -6.246091 -1.885950 + 15 C 6.0000 0 12.011 -0.236392 -7.112726 0.881960 + 16 H 1.0000 0 1.008 -1.642209 -6.518972 2.248283 + 17 H 1.0000 0 1.008 0.061469 -9.128611 0.748889 + 18 C 6.0000 0 12.011 2.313842 -1.297320 -2.248369 + 19 H 1.0000 0 1.008 3.586550 -2.282796 -3.514950 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395759445967 0.00000000 0.00000000 + C 2 1 0 1.380517897948 121.20706495 0.00000000 + C 3 2 1 1.388937868992 121.14800713 358.73196895 + C 4 3 2 1.395959230194 117.70611276 0.44481004 + H 2 1 3 1.065603577484 119.98252421 179.32347152 + H 3 2 1 1.092220741556 119.28329692 179.11883312 + H 5 4 3 1.085094027219 119.41205663 180.27612197 + C 4 3 2 1.519733262111 125.28169818 182.89657819 + C 9 4 3 2.432108898173 107.54835316 0.00000000 + H 10 9 4 1.101582073879 138.16409623 60.26358322 + H 9 4 3 1.125290951314 104.86057101 277.42064920 + H 10 9 4 1.126242690141 116.62077146 213.69438835 + C 1 2 3 1.496045193099 123.15085725 180.78300017 + H 14 1 2 1.088735650193 113.92720447 181.40004365 + C 14 1 2 1.330718501962 127.10886574 1.49287481 + H 16 14 1 1.083935654936 123.26428522 0.00000000 + H 16 14 1 1.080639523054 121.28591735 180.02944190 + C 5 4 3 1.379830564478 121.03121157 0.85286060 + H 19 5 4 1.083867594561 119.43195835 179.13825675 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637603101712 0.00000000 0.00000000 + C 2 1 0 2.608800750098 121.20706495 0.00000000 + C 3 2 1 2.624712189427 121.14800713 358.73196895 + C 4 3 2 2.637980639186 117.70611276 0.44481004 + H 2 1 3 2.013698928772 119.98252421 179.32347152 + H 3 2 1 2.063998079330 119.28329692 179.11883312 + H 5 4 3 2.050530540998 119.41205663 180.27612197 + C 4 3 2 2.871879662000 125.28169818 182.89657819 + C 9 4 3 4.596019745419 107.54835316 0.00000000 + H 10 9 4 2.081688433668 138.16409623 60.26358322 + H 9 4 3 2.126491718964 104.86057101 277.42064920 + H 10 9 4 2.128290244697 116.62077146 213.69438835 + C 1 2 3 2.827115698926 123.15085725 180.78300017 + H 14 1 2 2.057412211101 113.92720447 181.40004365 + C 14 1 2 2.514693530050 127.10886574 1.49287481 + H 16 14 1 2.048341534622 123.26428522 0.00000000 + H 16 14 1 2.042112748063 121.28591735 180.02944190 + C 5 4 3 2.607501878077 121.03121157 0.85286060 + H 19 5 4 2.048212919153 119.43195835 179.13825675 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.677e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4672195971 0.000000000000 0.00394437 0.00026256 0.0106551 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.46754764 -0.0003280464 0.003204 0.003204 0.013994 0.000901 + *** Restarting incremental Fock matrix formation *** + 2 -379.46873198 -0.0011843389 0.003628 0.005789 0.008203 0.000481 + 3 -379.46899193 -0.0002599464 0.001639 0.004935 0.007611 0.000417 + 4 -379.46906644 -0.0000745123 0.000316 0.000678 0.001307 0.000057 + 5 -379.46906962 -0.0000031757 0.000263 0.001356 0.002556 0.000097 + 6 -379.46907219 -0.0000025703 0.000104 0.000434 0.000729 0.000027 + 7 -379.46907257 -0.0000003819 0.000050 0.000390 0.000647 0.000025 + 8 -379.46907277 -0.0000001977 0.000021 0.000048 0.000103 0.000005 + 9 -379.46907279 -0.0000000206 0.000008 0.000022 0.000038 0.000002 + 10 -379.46907279 -0.0000000042 0.000004 0.000016 0.000020 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.46907279 Eh -10325.87843 eV + Last Energy change ... -4.3974e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8698e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.469072792077 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.004878482 0.004695265 -0.005558505 + 2 C : -0.008655382 -0.004351615 0.010695282 + 3 C : 0.010295786 -0.003639755 -0.011236656 + 4 C : -0.001558138 -0.001669857 0.001412227 + 5 C : -0.003017763 -0.004764658 0.003725086 + 6 H : 0.008927229 0.007994929 -0.010066685 + 7 H : -0.006933488 0.005461701 0.006044715 + 8 H : 0.001222808 0.001474164 -0.001615266 + 9 C : 0.021514201 -0.011675187 -0.010765839 + 10 C : -0.007478763 -0.000412162 0.023012048 + 11 H : -0.001160580 0.002445632 -0.015282455 + 12 H : -0.009151695 0.002899933 0.004140257 + 13 H : -0.004511179 0.005253931 0.001201519 + 14 C : 0.011523262 0.016163031 -0.013119163 + 15 H : 0.002717175 -0.000244587 -0.002681019 + 16 C : -0.011399337 -0.017603420 0.012809757 + 17 H : -0.002536480 -0.000025188 0.002514352 + 18 H : -0.000463730 0.000199240 0.000538941 + 19 C : -0.004454816 -0.001347985 0.004631472 + 20 H : 0.000242408 -0.000853412 -0.000400068 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0623813146 +RMS gradient ... 0.0080533931 +MAX gradient ... 0.0230120479 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.783 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.636 sec ( 91.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.469072792 Eh +Current gradient norm .... 0.062381315 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000024917 +Lowest eigenvalues of augmented Hessian: + -32.017326630 -0.014609699 0.001511825 0.001635374 0.009092796 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 82.777886863 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0563271542 RMS(Int)= 0.9369061575 + Iter 1: RMS(Cart)= 0.0007482639 RMS(Int)= 0.0004571907 + Iter 2: RMS(Cart)= 0.0000367832 RMS(Int)= 0.0000224038 + Iter 3: RMS(Cart)= 0.0000021678 RMS(Int)= 0.0000015794 + Iter 4: RMS(Cart)= 0.0000001331 RMS(Int)= 0.0000000825 + Iter 5: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000057 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000241572 RMS(Int)= 0.0000494399 + Iter 1: RMS(Cart)= 0.0000125795 RMS(Int)= 0.0000257448 + Iter 2: RMS(Cart)= 0.0000065505 RMS(Int)= 0.0000134061 + Iter 3: RMS(Cart)= 0.0000034110 RMS(Int)= 0.0000069809 + Iter 4: RMS(Cart)= 0.0000017762 RMS(Int)= 0.0000036352 + Iter 5: RMS(Cart)= 0.0000009249 RMS(Int)= 0.0000018929 + Iter 6: RMS(Cart)= 0.0000004816 RMS(Int)= 0.0000009857 + Iter 7: RMS(Cart)= 0.0000002508 RMS(Int)= 0.0000005133 + Iter 8: RMS(Cart)= 0.0000001306 RMS(Int)= 0.0000002673 + Iter 9: RMS(Cart)= 0.0000000680 RMS(Int)= 0.0000001392 + Iter 10: RMS(Cart)= 0.0000000354 RMS(Int)= 0.0000000725 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0032766841 0.0000050000 NO + RMS gradient 0.0048169849 0.0001000000 NO + MAX gradient 0.0276165257 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2705054092 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1431 Max(Angles) 3.61 + Max(Dihed) 3.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3958 0.000927 -0.0012 1.3946 + 2. B(C 2,C 1) 1.3805 -0.002604 -0.0002 1.3803 + 3. B(C 3,C 2) 1.3889 -0.007729 -0.0117 1.3772 + 4. B(C 4,C 3) 1.3960 -0.001065 0.0014 1.3973 + 5. B(H 5,C 1) 1.0656 -0.015647 -0.0067 1.0589 + 6. B(H 6,C 2) 1.0922 0.010679 0.0105 1.1027 + 7. B(H 7,C 4) 1.0851 0.002486 0.0022 1.0873 + 8. B(C 8,C 3) 1.5197 -0.001645 0.0024 1.5221 + 9. B(C 9,C 8) 2.4321 0.017097 -0.1431 2.2890 + 10. B(H 10,C 9) 1.1016 -0.015076 -0.0153 1.0863 + 11. B(H 11,C 8) 1.1253 0.005486 0.0049 1.1302 + 12. B(H 12,C 9) 1.1262 0.006318 0.0049 1.1311 + 13. B(C 13,C 0) 1.4960 0.001495 0.0002 1.4963 + 14. B(H 14,C 13) 1.0887 0.003648 0.0033 1.0920 + 15. B(C 15,C 13) 1.3307 0.027617 0.0123 1.3430 + 16. B(H 16,C 15) 1.0839 0.003411 0.0031 1.0871 + 17. B(H 17,C 15) 1.0806 -0.000299 -0.0002 1.0804 + 18. B(C 18,C 0) 1.3887 -0.007934 -0.0045 1.3842 + 19. B(C 18,C 4) 1.3798 -0.001988 -0.0026 1.3772 + 20. B(H 19,C 18) 1.0839 0.000809 0.0007 1.0845 + 21. A(C 13,C 0,C 18) 119.32 -0.000603 0.01 119.33 + 22. A(C 1,C 0,C 18) 117.53 -0.000522 -0.20 117.33 + 23. A(C 1,C 0,C 13) 123.15 0.001125 0.19 123.34 + 24. A(C 0,C 1,C 2) 121.21 0.000169 0.00 121.21 + 25. A(C 0,C 1,H 5) 119.98 0.000253 0.01 119.99 + 26. A(C 2,C 1,H 5) 118.81 -0.000424 -0.01 118.80 + 27. A(C 1,C 2,H 6) 119.28 0.000344 -0.22 119.06 + 28. A(C 1,C 2,C 3) 121.15 0.000262 0.35 121.50 + 29. A(C 3,C 2,H 6) 119.57 -0.000606 -0.13 119.44 + 30. A(C 2,C 3,C 8) 125.28 -0.002748 0.73 126.01 + 31. A(C 4,C 3,C 8) 116.97 0.003337 -0.48 116.49 + 32. A(C 2,C 3,C 4) 117.71 -0.000584 -0.41 117.29 + 33. A(C 3,C 4,H 7) 119.41 -0.000749 -0.19 119.22 + 34. A(H 7,C 4,C 18) 119.55 -0.000190 -0.11 119.45 + 35. A(C 3,C 4,C 18) 121.03 0.000938 0.30 121.33 + 36. A(C 3,C 8,C 9) 107.55 0.002276 -0.69 106.86 + 37. A(C 3,C 8,H 11) 104.86 0.001341 0.03 104.89 + 38. A(C 9,C 8,H 11) 78.68 -0.009241 3.61 82.29 + 39. A(H 10,C 9,H 12) 101.51 -0.004705 0.43 101.94 + 40. A(C 8,C 9,H 10) 138.16 0.003378 -0.96 137.21 + 41. A(C 8,C 9,H 12) 116.62 0.002073 -0.22 116.40 + 42. A(C 0,C 13,H 14) 113.93 -0.001577 -0.08 113.85 + 43. A(C 0,C 13,C 15) 127.11 0.000790 0.07 127.18 + 44. A(H 14,C 13,C 15) 118.96 0.000787 0.01 118.97 + 45. A(C 13,C 15,H 16) 123.26 0.000989 0.04 123.30 + 46. A(C 13,C 15,H 17) 121.29 0.000192 0.01 121.30 + 47. A(H 16,C 15,H 17) 115.45 -0.001181 -0.05 115.40 + 48. A(C 0,C 18,C 4) 121.36 -0.000270 -0.07 121.29 + 49. A(C 0,C 18,H 19) 119.21 -0.000399 -0.04 119.17 + 50. A(C 4,C 18,H 19) 119.43 0.000669 0.11 119.54 + 51. D(C 2,C 1,C 0,C 13) -179.22 0.000238 -0.12 -179.34 + 52. D(C 2,C 1,C 0,C 18) 0.76 0.000162 -0.08 0.68 + 53. D(H 5,C 1,C 0,C 13) 0.11 -0.000013 -0.02 0.09 + 54. D(H 5,C 1,C 0,C 18) -179.92 -0.000089 0.02 -179.89 + 55. D(C 3,C 2,C 1,H 5) 179.40 -0.000162 0.29 179.69 + 56. D(C 3,C 2,C 1,C 0) -1.27 -0.000406 0.39 -0.88 + 57. D(H 6,C 2,C 1,H 5) -0.21 -0.000099 0.04 -0.17 + 58. D(H 6,C 2,C 1,C 0) 179.12 -0.000342 0.14 179.26 + 59. D(C 4,C 3,C 2,H 6) -179.94 0.000281 -0.11 -180.06 + 60. D(C 4,C 3,C 2,C 1) 0.44 0.000341 -0.36 0.09 + 61. D(C 8,C 3,C 2,H 6) 2.51 0.000059 0.34 2.85 + 62. D(C 8,C 3,C 2,C 1) -177.10 0.000120 0.10 -177.01 + 63. D(H 7,C 4,C 3,C 2) -179.72 -0.000192 0.20 -179.52 + 64. D(H 7,C 4,C 3,C 8) -1.97 -0.000131 -0.28 -2.25 + 65. D(C 18,C 4,C 3,C 2) 0.85 -0.000051 0.02 0.88 + 66. D(C 18,C 4,C 3,C 8) 178.61 0.000009 -0.46 178.15 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.004378 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -177.56 -0.004513 0.48 -177.09 + 69. D(H 11,C 8,C 3,C 2) -82.58 0.004641 -3.73 -86.31 + 70. D(H 11,C 8,C 3,C 4) 99.86 0.004506 -3.25 96.60 + 71. D(H 10,C 9,C 8,C 3) 60.26 0.000071 0.27 60.53 + 72. D(H 10,C 9,C 8,H 11) 162.44 -0.001411 1.43 163.88 + 73. D(H 12,C 9,C 8,C 3) -146.31 0.001370 -1.37 -147.68 + 74. D(H 12,C 9,C 8,H 11) -44.12 -0.000113 -0.21 -44.33 + 75. D(H 14,C 13,C 0,C 1) -178.60 0.000022 -0.02 -178.62 + 76. D(H 14,C 13,C 0,C 18) 1.42 0.000100 -0.07 1.36 + 77. D(C 15,C 13,C 0,C 1) 1.49 0.000006 -0.04 1.45 + 78. D(C 15,C 13,C 0,C 18) -178.48 0.000083 -0.09 -178.57 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000032 0.02 0.02 + 80. D(H 16,C 15,C 13,H 14) -179.90 0.000017 0.00 -179.90 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000062 0.03 -179.94 + 82. D(H 17,C 15,C 13,H 14) 0.13 0.000047 0.01 0.14 + 83. D(C 4,C 18,C 0,C 1) 0.54 0.000111 -0.26 0.28 + 84. D(H 19,C 18,C 4,C 3) 179.14 -0.000151 0.12 179.26 + 85. D(H 19,C 18,C 0,C 1) -179.96 0.000087 -0.09 -180.06 + 86. D(H 19,C 18,C 0,C 13) 0.02 0.000014 -0.05 -0.04 + 87. D(C 0,C 18,C 4,C 3) -1.37 -0.000180 0.29 -1.08 + 88. D(C 4,C 18,C 0,C 13) -179.48 0.000038 -0.22 -179.70 + 89. D(C 0,C 18,C 4,H 7) 179.21 -0.000036 0.11 179.32 + 90. D(H 19,C 18,C 4,H 7) -0.28 -0.000007 -0.06 -0.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.440056 -1.407200 -0.293786 + C -0.422502 -0.709678 0.551402 + C -0.512078 0.666934 0.504117 + C 0.257154 1.408585 -0.364726 + C 1.133400 0.711703 -1.200788 + H -1.030510 -1.237026 1.239494 + H -1.214701 1.181579 1.180423 + H 1.760818 1.267233 -1.893551 + C 0.290296 2.927437 -0.459139 + C -1.174095 3.722240 1.110320 + H -1.289669 3.676124 2.189430 + H -0.554357 3.193781 -1.161216 + H -1.710507 4.685401 0.857223 + C 0.564644 -2.898257 -0.292848 + H 1.303276 -3.280106 -1.000790 + C -0.120691 -3.769443 0.465452 + H -0.872107 -3.467231 1.190543 + H 0.047396 -4.833920 0.388452 + C 1.211253 -0.662991 -1.169889 + H 1.892922 -1.175165 -1.840125 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.831586 -2.659223 -0.555175 + 1 C 6.0000 0 12.011 -0.798413 -1.341096 1.042000 + 2 C 6.0000 0 12.011 -0.967688 1.260323 0.952643 + 3 C 6.0000 0 12.011 0.485951 2.661839 -0.689233 + 4 C 6.0000 0 12.011 2.141816 1.344923 -2.269160 + 5 H 1.0000 0 1.008 -1.947382 -2.337640 2.342303 + 6 H 1.0000 0 1.008 -2.295452 2.232860 2.230677 + 7 H 1.0000 0 1.008 3.327464 2.394724 -3.578294 + 8 C 6.0000 0 12.011 0.548580 5.532055 -0.867647 + 9 C 6.0000 0 12.011 -2.218718 7.034014 2.098201 + 10 H 1.0000 0 1.008 -2.437122 6.946867 4.137424 + 11 H 1.0000 0 1.008 -1.047582 6.035371 -2.194381 + 12 H 1.0000 0 1.008 -3.232389 8.854124 1.619917 + 13 C 6.0000 0 12.011 1.067023 -5.476912 -0.553402 + 14 H 1.0000 0 1.008 2.462835 -6.198501 -1.891219 + 15 C 6.0000 0 12.011 -0.228073 -7.123214 0.879577 + 16 H 1.0000 0 1.008 -1.648044 -6.552117 2.249800 + 17 H 1.0000 0 1.008 0.089566 -9.134785 0.734069 + 18 C 6.0000 0 12.011 2.288937 -1.252871 -2.210770 + 19 H 1.0000 0 1.008 3.577104 -2.220739 -3.477332 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394592083926 0.00000000 0.00000000 + C 2 1 0 1.380333141827 121.21095008 0.00000000 + C 3 2 1 1.377190271994 121.49586486 359.12914250 + C 4 3 2 1.397301068942 117.33346480 0.08965496 + H 2 1 3 1.058886179940 119.99170511 179.43642955 + H 3 2 1 1.102691270032 119.06482388 179.28057122 + H 5 4 3 1.087285241651 119.22759012 180.45988688 + C 4 3 2 1.522145054155 126.06142592 183.03736475 + C 9 4 3 2.288963711168 106.85931659 0.00000000 + H 10 9 4 1.086261198322 137.26302411 60.55070575 + H 9 4 3 1.130172609227 104.91675650 273.68079472 + H 10 9 4 1.131138353217 116.46411394 212.32552817 + C 1 2 3 1.496253155342 123.33586160 180.65644916 + H 14 1 2 1.092047727397 113.85112973 181.37650323 + C 14 1 2 1.343006987530 127.17800969 1.44974711 + H 16 14 1 1.087067284614 123.29936106 0.02325676 + H 16 14 1 1.080414114382 121.29762651 180.06283319 + C 5 4 3 1.377242839590 121.32123851 0.86681326 + H 19 5 4 1.084532337618 119.54086290 179.25947515 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635397107154 0.00000000 0.00000000 + C 2 1 0 2.608451611627 121.21095008 0.00000000 + C 3 2 1 2.602512448369 121.49586486 359.12914250 + C 4 3 2 2.640516346936 117.33346480 0.08965496 + H 2 1 3 2.001004887081 119.99170511 179.43642955 + H 3 2 1 2.083784510626 119.06482388 179.28057122 + H 5 4 3 2.054671336175 119.22759012 180.45988688 + C 4 3 2 2.876437288455 126.06142592 183.03736475 + C 9 4 3 4.325514544592 106.85931659 0.00000000 + H 10 9 4 2.052736174733 137.26302411 60.55070575 + H 9 4 3 2.135716715498 104.91675650 273.68079472 + H 10 9 4 2.137541707154 116.46411394 212.32552817 + C 1 2 3 2.827508690612 123.33586160 180.65644916 + H 14 1 2 2.063671129951 113.85112973 181.37650323 + C 14 1 2 2.537915402375 127.17800969 1.44974711 + H 16 14 1 2.054259457065 123.29936106 0.02325676 + H 16 14 1 2.041686787406 121.29762651 180.06283319 + C 5 4 3 2.602611786728 121.32123851 0.86681326 + H 19 5 4 2.049469101480 119.54086290 179.25947515 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.661e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4713327911 0.000000000000 0.00539269 0.00031253 0.0136338 0.7000 + 1 -379.4717899439 -0.000457152820 0.00550872 0.00032633 0.0122472 0.7000 + ***Turning on DIIS*** + 2 -379.4722206268 -0.000430682941 0.01687660 0.00096234 0.0107104 0.0000 + 3 -379.4682051898 0.004015437002 0.01129957 0.00059064 0.0060721 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.47130375 -0.0030985579 0.002915 0.002915 0.005910 0.000295 + *** Restarting incremental Fock matrix formation *** + 5 -379.47410592 -0.0028021768 0.001105 0.002929 0.003244 0.000155 + 6 -379.47413162 -0.0000256970 0.000621 0.004609 0.005177 0.000278 + 7 -379.47415136 -0.0000197414 0.000326 0.000763 0.001303 0.000055 + 8 -379.47415338 -0.0000020165 0.000241 0.001536 0.002383 0.000094 + 9 -379.47415521 -0.0000018330 0.000035 0.000149 0.000226 0.000012 + 10 -379.47415528 -0.0000000675 0.000017 0.000029 0.000079 0.000004 + 11 -379.47415529 -0.0000000103 0.000006 0.000014 0.000035 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -379.47415529 Eh -10326.01673 eV + Last Energy change ... -9.5474e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0087e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.474155291055 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008711568 0.008468585 -0.009952655 + 2 C : -0.012190081 -0.004735046 0.014105688 + 3 C : 0.023497594 -0.003467967 -0.024546287 + 4 C : -0.008807666 -0.008242666 0.008159522 + 5 C : -0.005519903 -0.007646673 0.006993006 + 6 H : 0.012786711 0.011561882 -0.014441000 + 7 H : -0.012401122 0.010428028 0.011476681 + 8 H : 0.002354896 0.002466003 -0.002764621 + 9 C : 0.034735136 -0.017212587 -0.017273775 + 10 C : -0.012561358 -0.002940943 0.045052403 + 11 H : -0.001676763 0.004462928 -0.028199334 + 12 H : -0.013640563 0.004269849 0.001791726 + 13 H : -0.007419398 0.009637321 0.001059143 + 14 C : 0.018685756 0.027863833 -0.021258902 + 15 H : 0.004792028 -0.000687702 -0.004709706 + 16 C : -0.018230064 -0.030119500 0.020639017 + 17 H : -0.004547775 0.000173675 0.004481033 + 18 H : -0.000797560 0.000385251 0.000884491 + 19 C : -0.008341026 -0.003182490 0.009209282 + 20 H : 0.000569591 -0.001481783 -0.000705712 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1082719907 +RMS gradient ... 0.0139778539 +MAX gradient ... 0.0450524032 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.812 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.664 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.474155291 Eh +Current gradient norm .... 0.108271991 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000003971 +Lowest eigenvalues of augmented Hessian: + -150.767474287 -0.051822986 0.001459404 0.001630966 0.009081171 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.572443496 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0386606025 RMS(Int)= 0.9359480884 + Iter 1: RMS(Cart)= 0.0027058059 RMS(Int)= 0.0024325699 + Iter 2: RMS(Cart)= 0.0003950890 RMS(Int)= 0.0002988056 + Iter 3: RMS(Cart)= 0.0000784850 RMS(Int)= 0.0000700961 + Iter 4: RMS(Cart)= 0.0000111790 RMS(Int)= 0.0000086537 + Iter 5: RMS(Cart)= 0.0000021342 RMS(Int)= 0.0000018525 + Iter 6: RMS(Cart)= 0.0000003369 RMS(Int)= 0.0000002826 + Iter 7: RMS(Cart)= 0.0000000554 RMS(Int)= 0.0000000448 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000317926 RMS(Int)= 0.0000694209 + Iter 1: RMS(Cart)= 0.0000171156 RMS(Int)= 0.0000373731 + Iter 2: RMS(Cart)= 0.0000092143 RMS(Int)= 0.0000201200 + Iter 3: RMS(Cart)= 0.0000049606 RMS(Int)= 0.0000108318 + Iter 4: RMS(Cart)= 0.0000026706 RMS(Int)= 0.0000058314 + Iter 5: RMS(Cart)= 0.0000014377 RMS(Int)= 0.0000031394 + Iter 6: RMS(Cart)= 0.0000007740 RMS(Int)= 0.0000016901 + Iter 7: RMS(Cart)= 0.0000004167 RMS(Int)= 0.0000009099 + Iter 8: RMS(Cart)= 0.0000002243 RMS(Int)= 0.0000004898 + Iter 9: RMS(Cart)= 0.0000001208 RMS(Int)= 0.0000002637 + Iter 10: RMS(Cart)= 0.0000000650 RMS(Int)= 0.0000001420 + Iter 11: RMS(Cart)= 0.0000000350 RMS(Int)= 0.0000000764 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0050824990 0.0000050000 NO + RMS gradient 0.0082327650 0.0001000000 NO + MAX gradient 0.0458888448 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2018435946 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0121 Max(Angles) 3.21 + Max(Dihed) 11.56 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3946 0.000940 -0.0007 1.3939 + 2. B(C 2,C 1) 1.3803 -0.004635 0.0009 1.3812 + 3. B(C 3,C 2) 1.3772 -0.021116 0.0028 1.3800 + 4. B(C 4,C 3) 1.3973 -0.002201 0.0007 1.3980 + 5. B(H 5,C 1) 1.0589 -0.022484 0.0062 1.0651 + 6. B(H 6,C 2) 1.1027 0.019808 -0.0041 1.0986 + 7. B(H 7,C 4) 1.0873 0.004380 -0.0013 1.0859 + 8. B(C 8,C 3) 1.5221 -0.001943 0.0015 1.5236 + 9. B(C 9,C 8) 2.2890 0.030012 0.0121 2.3011 + 10. B(H 10,C 9) 1.0863 -0.028025 0.0085 1.0947 + 11. B(H 11,C 8) 1.1302 0.010088 -0.0026 1.1275 + 12. B(H 12,C 9) 1.1311 0.011488 -0.0041 1.1271 + 13. B(C 13,C 0) 1.4963 0.002368 -0.0004 1.4959 + 14. B(H 14,C 13) 1.0920 0.006535 -0.0019 1.0902 + 15. B(C 15,C 13) 1.3430 0.045889 -0.0062 1.3368 + 16. B(H 16,C 15) 1.0871 0.006181 -0.0018 1.0853 + 17. B(H 17,C 15) 1.0804 -0.000567 0.0000 1.0805 + 18. B(C 18,C 0) 1.3843 -0.015641 0.0027 1.3870 + 19. B(C 18,C 4) 1.3772 -0.003551 0.0010 1.3782 + 20. B(H 19,C 18) 1.0845 0.001494 -0.0004 1.0841 + 21. A(C 13,C 0,C 18) 119.33 -0.000674 0.07 119.39 + 22. A(C 1,C 0,C 18) 117.34 -0.001858 -0.04 117.29 + 23. A(C 1,C 0,C 13) 123.34 0.002532 -0.01 123.32 + 24. A(C 0,C 1,C 2) 121.21 0.000759 0.09 121.30 + 25. A(C 0,C 1,H 5) 119.99 0.000037 -0.06 119.93 + 26. A(C 2,C 1,H 5) 118.80 -0.000798 -0.02 118.77 + 27. A(C 1,C 2,H 6) 119.06 0.000935 -0.01 119.06 + 28. A(C 1,C 2,C 3) 121.50 0.000964 -0.09 121.41 + 29. A(C 3,C 2,H 6) 119.44 -0.001899 0.03 119.47 + 30. A(C 2,C 3,C 8) 126.06 -0.004238 -0.20 125.86 + 31. A(C 4,C 3,C 8) 116.54 0.004796 -0.29 116.26 + 32. A(C 2,C 3,C 4) 117.33 -0.000563 -0.01 117.32 + 33. A(C 3,C 4,H 7) 119.23 -0.001152 0.15 119.38 + 34. A(H 7,C 4,C 18) 119.45 -0.000592 -0.14 119.31 + 35. A(C 3,C 4,C 18) 121.32 0.001743 -0.01 121.32 + 36. A(C 3,C 8,C 9) 106.86 -0.000256 -0.11 106.75 + 37. A(C 3,C 8,H 11) 104.92 0.001358 -0.20 104.72 + 38. A(C 9,C 8,H 11) 82.30 -0.010220 3.21 85.51 + 39. A(H 10,C 9,H 12) 102.00 -0.006780 0.97 102.97 + 40. A(C 8,C 9,H 10) 137.26 0.005596 -0.68 136.59 + 41. A(C 8,C 9,H 12) 116.46 0.002430 -0.41 116.06 + 42. A(C 0,C 13,H 14) 113.85 -0.002460 0.07 113.92 + 43. A(C 0,C 13,C 15) 127.18 0.001398 -0.01 127.16 + 44. A(H 14,C 13,C 15) 118.97 0.001062 -0.06 118.91 + 45. A(C 13,C 15,H 16) 123.30 0.001446 -0.06 123.24 + 46. A(C 13,C 15,H 17) 121.30 0.000413 0.02 121.32 + 47. A(H 16,C 15,H 17) 115.40 -0.001859 0.03 115.44 + 48. A(C 0,C 18,C 4) 121.29 -0.001050 0.03 121.31 + 49. A(C 0,C 18,H 19) 119.17 -0.000369 0.17 119.34 + 50. A(C 4,C 18,H 19) 119.54 0.001418 -0.17 119.37 + 51. D(C 2,C 1,C 0,C 13) -179.34 0.000199 -0.40 -179.75 + 52. D(C 2,C 1,C 0,C 18) 0.68 0.000171 -0.27 0.40 + 53. D(H 5,C 1,C 0,C 13) 0.09 0.000005 -0.02 0.07 + 54. D(H 5,C 1,C 0,C 18) -179.89 -0.000023 0.11 -179.78 + 55. D(C 3,C 2,C 1,H 5) 179.69 -0.000073 0.61 180.30 + 56. D(C 3,C 2,C 1,C 0) -0.87 -0.000260 0.99 0.12 + 57. D(H 6,C 2,C 1,H 5) -0.16 -0.000039 -0.14 -0.30 + 58. D(H 6,C 2,C 1,C 0) 179.28 -0.000226 0.25 179.53 + 59. D(C 4,C 3,C 2,H 6) 179.94 0.000096 -0.17 179.77 + 60. D(C 4,C 3,C 2,C 1) 0.09 0.000126 -0.98 -0.89 + 61. D(C 8,C 3,C 2,H 6) 2.89 0.000051 0.81 3.70 + 62. D(C 8,C 3,C 2,C 1) -176.96 0.000082 0.00 -176.96 + 63. D(H 7,C 4,C 3,C 2) -179.54 -0.000021 0.69 -178.85 + 64. D(H 7,C 4,C 3,C 8) -2.20 -0.000236 -0.42 -2.62 + 65. D(C 18,C 4,C 3,C 2) 0.87 0.000085 0.26 1.13 + 66. D(C 18,C 4,C 3,C 8) 178.20 -0.000130 -0.85 177.36 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.005103 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -177.07 -0.005010 1.03 -176.05 + 69. D(H 11,C 8,C 3,C 2) -86.32 0.005545 -3.26 -89.57 + 70. D(H 11,C 8,C 3,C 4) 96.61 0.005639 -2.23 94.38 + 71. D(H 10,C 9,C 8,C 3) 60.55 -0.000210 10.87 71.42 + 72. D(H 10,C 9,C 8,H 11) 163.87 -0.001626 11.56 175.44 + 73. D(H 12,C 9,C 8,C 3) -147.67 0.001696 1.20 -146.48 + 74. D(H 12,C 9,C 8,H 11) -44.35 0.000280 1.89 -42.46 + 75. D(H 14,C 13,C 0,C 1) -178.62 0.000049 -0.03 -178.65 + 76. D(H 14,C 13,C 0,C 18) 1.36 0.000077 -0.15 1.20 + 77. D(C 15,C 13,C 0,C 1) 1.45 0.000021 -0.08 1.37 + 78. D(C 15,C 13,C 0,C 18) -178.57 0.000049 -0.20 -178.77 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000042 -0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) -179.90 0.000016 -0.07 -179.97 + 81. D(H 17,C 15,C 13,C 0) -179.94 0.000087 0.05 -179.89 + 82. D(H 17,C 15,C 13,H 14) 0.14 0.000061 -0.01 0.13 + 83. D(C 4,C 18,C 0,C 1) 0.28 0.000004 -0.40 -0.12 + 84. D(H 19,C 18,C 4,C 3) 179.26 -0.000172 0.27 179.53 + 85. D(H 19,C 18,C 0,C 1) 179.95 0.000039 -0.20 179.75 + 86. D(H 19,C 18,C 0,C 13) -0.03 0.000012 -0.09 -0.12 + 87. D(C 0,C 18,C 4,C 3) -1.07 -0.000142 0.45 -0.62 + 88. D(C 4,C 18,C 0,C 13) -179.70 -0.000023 -0.28 -179.99 + 89. D(C 0,C 18,C 4,H 7) 179.34 -0.000034 0.02 179.36 + 90. D(H 19,C 18,C 4,H 7) -0.33 -0.000064 -0.16 -0.49 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.436912 -1.411517 -0.294130 + C -0.436646 -0.718463 0.542564 + C -0.528295 0.659127 0.501605 + C 0.238076 1.404837 -0.370423 + C 1.126104 0.713439 -1.199414 + H -1.051421 -1.252889 1.228696 + H -1.234409 1.167746 1.172074 + H 1.757963 1.269672 -1.885450 + C 0.271997 2.925516 -0.458438 + C -1.191102 3.714109 1.132891 + H -1.201627 3.766157 2.226321 + H -0.535078 3.187380 -1.200981 + H -1.731183 4.662817 0.852589 + C 0.568742 -2.901582 -0.290913 + H 1.313791 -3.281009 -0.990484 + C -0.115202 -3.771178 0.459426 + H -0.872095 -3.471210 1.176997 + H 0.058746 -4.834989 0.385749 + C 1.215477 -0.661349 -1.163165 + H 1.909251 -1.166613 -1.825515 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.825644 -2.667381 -0.555825 + 1 C 6.0000 0 12.011 -0.825142 -1.357698 1.025298 + 2 C 6.0000 0 12.011 -0.998333 1.245569 0.947897 + 3 C 6.0000 0 12.011 0.449898 2.654757 -0.699999 + 4 C 6.0000 0 12.011 2.128029 1.348205 -2.266564 + 5 H 1.0000 0 1.008 -1.986898 -2.367617 2.321898 + 6 H 1.0000 0 1.008 -2.332695 2.206720 2.214899 + 7 H 1.0000 0 1.008 3.322068 2.399332 -3.562984 + 8 C 6.0000 0 12.011 0.513999 5.528424 -0.866322 + 9 C 6.0000 0 12.011 -2.250857 7.018650 2.140853 + 10 H 1.0000 0 1.008 -2.270746 7.117005 4.207137 + 11 H 1.0000 0 1.008 -1.011150 6.023276 -2.269525 + 12 H 1.0000 0 1.008 -3.271461 8.811447 1.611160 + 13 C 6.0000 0 12.011 1.074767 -5.483196 -0.549746 + 14 H 1.0000 0 1.008 2.482706 -6.200209 -1.871743 + 15 C 6.0000 0 12.011 -0.217700 -7.126494 0.868190 + 16 H 1.0000 0 1.008 -1.648021 -6.559636 2.224202 + 17 H 1.0000 0 1.008 0.111014 -9.136805 0.728960 + 18 C 6.0000 0 12.011 2.296919 -1.249768 -2.198063 + 19 H 1.0000 0 1.008 3.607961 -2.204579 -3.449723 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394089883358 0.00000000 0.00000000 + C 2 1 0 1.381242073951 121.30563638 0.00000000 + C 3 2 1 1.379797836401 121.39311862 0.14962074 + C 4 3 2 1.397802415712 117.41005946 359.12450771 + H 2 1 3 1.065052004664 119.92643485 179.84741737 + H 3 2 1 1.098552939138 119.09877992 179.54767913 + H 5 4 3 1.085948925531 119.40366464 181.10060596 + C 4 3 2 1.523601593927 126.03552727 183.14724183 + C 9 4 3 2.301057320915 106.73502524 0.00000000 + H 10 9 4 1.094719179084 135.49233940 71.24782392 + H 9 4 3 1.127524895663 104.70892295 270.38183595 + H 10 9 4 1.127076526327 114.90831999 213.70688160 + C 1 2 3 1.495888489245 123.30762727 180.22889685 + H 14 1 2 1.090166260519 113.92491894 181.35049568 + C 14 1 2 1.336781658151 127.16407895 1.37176898 + H 16 14 1 1.085254497316 123.24091849 0.00000000 + H 16 14 1 1.080453352809 121.32204082 180.11276215 + C 5 4 3 1.378166820567 121.26645523 1.10367051 + H 19 5 4 1.084122007201 119.36329054 179.50909436 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.634448085616 0.00000000 0.00000000 + C 2 1 0 2.610169244416 121.30563638 0.00000000 + C 3 2 1 2.607440030976 121.39311862 0.14962074 + C 4 3 2 2.641463755029 117.41005946 359.12450771 + H 2 1 3 2.012656607199 119.92643485 179.84741737 + H 3 2 1 2.075964198584 119.09877992 179.54767913 + H 5 4 3 2.052146064679 119.40366464 181.10060596 + C 4 3 2 2.879189749729 126.03552727 183.14724183 + C 9 4 3 4.348368154985 106.73502524 0.00000000 + H 10 9 4 2.068719442020 135.49233940 71.24782392 + H 9 4 3 2.130713261981 104.70892295 270.38183595 + H 10 9 4 2.129865966729 114.90831999 213.70688160 + C 1 2 3 2.826819571558 123.30762727 180.22889685 + H 14 1 2 2.060115672823 113.92491894 181.35049568 + C 14 1 2 2.526151234755 127.16407895 1.37176898 + H 16 14 1 2.050833785534 123.24091849 0.00000000 + H 16 14 1 2.041760937286 121.32204082 180.11276215 + C 5 4 3 2.604357857728 121.26645523 1.10367051 + H 19 5 4 2.048693689366 119.36329054 179.50909436 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.667e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4730098019 0.000000000000 0.00591956 0.00023227 0.0264260 0.7000 + 1 -379.4734158814 -0.000406079453 0.00657739 0.00024464 0.0234184 0.7000 + ***Turning on DIIS*** + 2 -379.4738160662 -0.000400184845 0.02070687 0.00073966 0.0204027 0.0000 + 3 -379.4770601102 -0.003244044009 0.01985090 0.00064212 0.0135228 0.0000 + 4 -379.4771795668 -0.000119456603 0.01342733 0.00045525 0.0078811 0.0000 + 5 -379.4771652999 0.000014266881 0.00847667 0.00033366 0.0041912 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.47748838 -0.0003230775 0.003261 0.003261 0.005886 0.000274 + *** Restarting incremental Fock matrix formation *** + 7 -379.47633763 0.0011507494 0.000890 0.001742 0.003155 0.000128 + 8 -379.47635704 -0.0000194161 0.000698 0.005915 0.010700 0.000452 + 9 -379.47638837 -0.0000313282 0.000132 0.000225 0.000491 0.000021 + 10 -379.47638886 -0.0000004893 0.000088 0.000210 0.000335 0.000015 + 11 -379.47638901 -0.0000001440 0.000027 0.000056 0.000069 0.000003 + 12 -379.47638902 -0.0000000099 0.000010 0.000027 0.000035 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.47638902 Eh -10326.07751 eV + Last Energy change ... -2.1458e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.4810e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.476389017594 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.006645462 0.006339806 -0.007466081 + 2 C : -0.009383744 -0.002828466 0.009570899 + 3 C : 0.020919693 -0.002644086 -0.019019098 + 4 C : -0.010435859 -0.007841848 0.006360180 + 5 C : -0.004390945 -0.005091838 0.005405293 + 6 H : 0.009263916 0.008319884 -0.010386213 + 7 H : -0.010490846 0.008294796 0.009406326 + 8 H : 0.002022999 0.001633924 -0.001912059 + 9 C : 0.033050638 -0.012867562 -0.019853563 + 10 C : -0.012692557 -0.000337534 0.039534258 + 11 H : -0.004055799 0.003250394 -0.020130267 + 12 H : -0.009814243 0.002669067 0.000297769 + 13 H : -0.004905072 0.006945243 0.001359525 + 14 C : 0.015113580 0.022445415 -0.017087332 + 15 H : 0.003635060 -0.000485962 -0.003460481 + 16 C : -0.014856711 -0.024201566 0.016550537 + 17 H : -0.003370727 0.000057097 0.003338079 + 18 H : -0.000644776 0.000326293 0.000764129 + 19 C : -0.006107386 -0.003176764 0.007345442 + 20 H : 0.000497319 -0.000806291 -0.000617344 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0905673592 +RMS gradient ... 0.0116921958 +MAX gradient ... 0.0395342583 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.795 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.647 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.476389018 Eh +Current gradient norm .... 0.090567359 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000807 +Lowest eigenvalues of augmented Hessian: + -326.125589350 -0.054934061 0.001309220 0.002127099 0.008619519 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 1.506088148 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0492174297 RMS(Int)= 0.9360053116 + Iter 1: RMS(Cart)= 0.0028423497 RMS(Int)= 0.0023545414 + Iter 2: RMS(Cart)= 0.0002414877 RMS(Int)= 0.0001655553 + Iter 3: RMS(Cart)= 0.0000342729 RMS(Int)= 0.0000291901 + Iter 4: RMS(Cart)= 0.0000043131 RMS(Int)= 0.0000028442 + Iter 5: RMS(Cart)= 0.0000005734 RMS(Int)= 0.0000004926 + Iter 6: RMS(Cart)= 0.0000000822 RMS(Int)= 0.0000000549 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001615496 RMS(Int)= 0.0003536334 + Iter 1: RMS(Cart)= 0.0000869530 RMS(Int)= 0.0001903451 + Iter 2: RMS(Cart)= 0.0000468029 RMS(Int)= 0.0001024554 + Iter 3: RMS(Cart)= 0.0000251922 RMS(Int)= 0.0000551482 + Iter 4: RMS(Cart)= 0.0000135601 RMS(Int)= 0.0000296844 + Iter 5: RMS(Cart)= 0.0000072989 RMS(Int)= 0.0000159782 + Iter 6: RMS(Cart)= 0.0000039288 RMS(Int)= 0.0000086005 + Iter 7: RMS(Cart)= 0.0000021147 RMS(Int)= 0.0000046294 + Iter 8: RMS(Cart)= 0.0000011383 RMS(Int)= 0.0000024919 + Iter 9: RMS(Cart)= 0.0000006127 RMS(Int)= 0.0000013413 + Iter 10: RMS(Cart)= 0.0000003298 RMS(Int)= 0.0000007220 + Iter 11: RMS(Cart)= 0.0000001775 RMS(Int)= 0.0000003886 + Iter 12: RMS(Cart)= 0.0000000956 RMS(Int)= 0.0000002092 + Iter 13: RMS(Cart)= 0.0000000514 RMS(Int)= 0.0000001126 + Iter 14: RMS(Cart)= 0.0000000277 RMS(Int)= 0.0000000606 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0022337265 0.0000050000 NO + RMS gradient 0.0067737393 0.0001000000 NO + MAX gradient 0.0367422859 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1556594586 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0134 Max(Angles) 1.85 + Max(Dihed) 8.92 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3941 0.000636 0.0007 1.3948 + 2. B(C 2,C 1) 1.3812 -0.003678 0.0009 1.3821 + 3. B(C 3,C 2) 1.3798 -0.017070 0.0035 1.3833 + 4. B(C 4,C 3) 1.3978 -0.001790 -0.0007 1.3971 + 5. B(H 5,C 1) 1.0651 -0.016213 0.0077 1.0727 + 6. B(H 6,C 2) 1.0986 0.016324 -0.0058 1.0927 + 7. B(H 7,C 4) 1.0859 0.003222 -0.0009 1.0851 + 8. B(C 8,C 3) 1.5236 -0.000374 -0.0023 1.5214 + 9. B(C 9,C 8) 2.3011 0.031506 -0.0134 2.2876 + 10. B(H 10,C 9) 1.0947 -0.019913 0.0063 1.1010 + 11. B(H 11,C 8) 1.1275 0.007449 -0.0020 1.1255 + 12. B(H 12,C 9) 1.1271 0.007858 -0.0026 1.1245 + 13. B(C 13,C 0) 1.4959 0.001841 -0.0001 1.4958 + 14. B(H 14,C 13) 1.0902 0.004874 -0.0013 1.0889 + 15. B(C 15,C 13) 1.3368 0.036742 -0.0061 1.3307 + 16. B(H 16,C 15) 1.0853 0.004574 -0.0012 1.0841 + 17. B(H 17,C 15) 1.0805 -0.000477 0.0002 1.0806 + 18. B(C 18,C 0) 1.3871 -0.011964 0.0029 1.3900 + 19. B(C 18,C 4) 1.3782 -0.002285 0.0010 1.3792 + 20. B(H 19,C 18) 1.0841 0.001071 -0.0001 1.0841 + 21. A(C 13,C 0,C 18) 119.38 -0.000283 -0.03 119.35 + 22. A(C 1,C 0,C 18) 117.31 -0.001719 0.08 117.39 + 23. A(C 1,C 0,C 13) 123.31 0.002002 -0.08 123.23 + 24. A(C 0,C 1,C 2) 121.31 0.000749 0.09 121.39 + 25. A(C 0,C 1,H 5) 119.93 -0.000158 -0.07 119.86 + 26. A(C 2,C 1,H 5) 118.77 -0.000591 -0.02 118.75 + 27. A(C 1,C 2,H 6) 119.10 0.000385 0.30 119.40 + 28. A(C 1,C 2,C 3) 121.39 0.001015 -0.28 121.11 + 29. A(C 3,C 2,H 6) 119.51 -0.001404 0.13 119.64 + 30. A(C 2,C 3,C 8) 126.04 -0.003033 -0.10 125.94 + 31. A(C 4,C 3,C 8) 116.44 0.003570 0.23 116.67 + 32. A(C 2,C 3,C 4) 117.41 -0.000569 0.38 117.79 + 33. A(C 3,C 4,H 7) 119.40 -0.000672 0.20 119.60 + 34. A(H 7,C 4,C 18) 119.33 -0.000741 0.05 119.38 + 35. A(C 3,C 4,C 18) 121.27 0.001413 -0.26 121.01 + 36. A(C 3,C 8,C 9) 106.74 -0.005023 -0.53 106.20 + 37. A(C 3,C 8,H 11) 104.71 0.000240 -0.04 104.67 + 38. A(C 9,C 8,H 11) 85.45 -0.006050 1.59 87.04 + 39. A(H 10,C 9,H 12) 101.76 -0.006459 -0.19 101.57 + 40. A(C 8,C 9,H 10) 135.49 0.006392 -1.85 133.65 + 41. A(C 8,C 9,H 12) 114.91 0.001538 -1.31 113.60 + 42. A(C 0,C 13,H 14) 113.92 -0.001906 0.07 113.99 + 43. A(C 0,C 13,C 15) 127.16 0.001154 -0.01 127.16 + 44. A(H 14,C 13,C 15) 118.91 0.000752 -0.06 118.85 + 45. A(C 13,C 15,H 16) 123.24 0.001090 -0.06 123.19 + 46. A(C 13,C 15,H 17) 121.32 0.000405 0.01 121.33 + 47. A(H 16,C 15,H 17) 115.44 -0.001495 0.04 115.48 + 48. A(C 0,C 18,C 4) 121.30 -0.000893 -0.01 121.29 + 49. A(C 0,C 18,H 19) 119.33 0.000100 0.06 119.40 + 50. A(C 4,C 18,H 19) 119.36 0.000793 -0.08 119.29 + 51. D(C 2,C 1,C 0,C 13) -179.77 -0.000015 -0.12 -179.89 + 52. D(C 2,C 1,C 0,C 18) 0.37 0.000032 0.04 0.42 + 53. D(H 5,C 1,C 0,C 13) 0.08 0.000023 0.05 0.13 + 54. D(H 5,C 1,C 0,C 18) -179.78 0.000070 0.21 -179.57 + 55. D(C 3,C 2,C 1,H 5) -179.70 0.000248 -0.22 -179.92 + 56. D(C 3,C 2,C 1,C 0) 0.15 0.000286 -0.05 0.10 + 57. D(H 6,C 2,C 1,H 5) -0.30 -0.000130 0.54 0.24 + 58. D(H 6,C 2,C 1,C 0) 179.55 -0.000092 0.71 180.25 + 59. D(C 4,C 3,C 2,H 6) 179.73 -0.000025 -0.87 178.86 + 60. D(C 4,C 3,C 2,C 1) -0.88 -0.000393 0.02 -0.85 + 61. D(C 8,C 3,C 2,H 6) 3.75 0.000400 -1.60 2.15 + 62. D(C 8,C 3,C 2,C 1) -176.85 0.000032 -0.71 -177.57 + 63. D(H 7,C 4,C 3,C 2) -178.90 0.000367 0.10 -178.80 + 64. D(H 7,C 4,C 3,C 8) -2.53 -0.000269 0.49 -2.04 + 65. D(C 18,C 4,C 3,C 2) 1.10 0.000259 -0.03 1.07 + 66. D(C 18,C 4,C 3,C 8) 177.47 -0.000378 0.37 177.84 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.003826 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.01 -0.003260 -0.65 -176.66 + 69. D(H 11,C 8,C 3,C 2) -89.62 0.003923 -1.39 -91.01 + 70. D(H 11,C 8,C 3,C 4) 94.37 0.004488 -2.04 92.33 + 71. D(H 10,C 9,C 8,C 3) 71.25 0.000833 -7.93 63.32 + 72. D(H 10,C 9,C 8,H 11) 175.26 -0.000637 -7.49 167.76 + 73. D(H 12,C 9,C 8,C 3) -146.29 0.001341 8.48 -137.81 + 74. D(H 12,C 9,C 8,H 11) -42.28 -0.000129 8.92 -33.37 + 75. D(H 14,C 13,C 0,C 1) -178.65 0.000088 -0.02 -178.67 + 76. D(H 14,C 13,C 0,C 18) 1.20 0.000038 -0.18 1.02 + 77. D(C 15,C 13,C 0,C 1) 1.37 0.000031 0.01 1.38 + 78. D(C 15,C 13,C 0,C 18) -178.78 -0.000018 -0.16 -178.93 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000013 -0.01 0.00 + 80. D(H 16,C 15,C 13,H 14) -179.97 -0.000045 0.03 -179.94 + 81. D(H 17,C 15,C 13,C 0) -179.89 0.000128 -0.10 -179.98 + 82. D(H 17,C 15,C 13,H 14) 0.13 0.000070 -0.06 0.07 + 83. D(C 4,C 18,C 0,C 1) -0.15 -0.000173 -0.15 -0.29 + 84. D(H 19,C 18,C 4,C 3) 179.51 -0.000079 0.09 179.60 + 85. D(H 19,C 18,C 0,C 1) 179.74 -0.000039 -0.14 179.60 + 86. D(H 19,C 18,C 0,C 13) -0.12 0.000002 0.02 -0.10 + 87. D(C 0,C 18,C 4,C 3) -0.61 0.000054 0.10 -0.50 + 88. D(C 4,C 18,C 0,C 13) 179.99 -0.000132 0.02 180.01 + 89. D(C 0,C 18,C 4,H 7) 179.40 -0.000055 -0.02 179.37 + 90. D(H 19,C 18,C 4,H 7) -0.49 -0.000188 -0.04 -0.53 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 20 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.432698 -1.400858 -0.293367 + C -0.427656 -0.701107 0.552021 + C -0.509165 0.678045 0.514653 + C 0.260153 1.416019 -0.367209 + C 1.135663 0.720557 -1.205412 + H -1.042641 -1.235678 1.249727 + H -1.190675 1.192571 1.196485 + H 1.766890 1.270909 -1.895377 + C 0.294392 2.934127 -0.460402 + C -1.160457 3.703212 1.128654 + H -1.226500 3.671828 2.227276 + H -0.494656 3.191103 -1.220785 + H -1.818546 4.564159 0.828572 + C 0.552297 -2.891877 -0.290468 + H 1.286122 -3.278534 -0.995951 + C -0.128626 -3.751337 0.463404 + H -0.875172 -3.443958 1.186876 + H 0.034590 -4.816894 0.387907 + C 1.213194 -0.656049 -1.169454 + H 1.898095 -1.166238 -1.837148 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.817680 -2.647238 -0.554384 + 1 C 6.0000 0 12.011 -0.808153 -1.324900 1.043168 + 2 C 6.0000 0 12.011 -0.962183 1.281319 0.972552 + 3 C 6.0000 0 12.011 0.491619 2.675888 -0.693924 + 4 C 6.0000 0 12.011 2.146092 1.361655 -2.277899 + 5 H 1.0000 0 1.008 -1.970305 -2.335093 2.361642 + 6 H 1.0000 0 1.008 -2.250050 2.253633 2.261028 + 7 H 1.0000 0 1.008 3.338938 2.401670 -3.581744 + 8 C 6.0000 0 12.011 0.556321 5.544696 -0.870033 + 9 C 6.0000 0 12.011 -2.192945 6.998057 2.132846 + 10 H 1.0000 0 1.008 -2.317749 6.938749 4.208942 + 11 H 1.0000 0 1.008 -0.934765 6.030310 -2.306950 + 12 H 1.0000 0 1.008 -3.436554 8.625011 1.565774 + 13 C 6.0000 0 12.011 1.043691 -5.464855 -0.548904 + 14 H 1.0000 0 1.008 2.430418 -6.195532 -1.882074 + 15 C 6.0000 0 12.011 -0.243069 -7.088999 0.875707 + 16 H 1.0000 0 1.008 -1.653835 -6.508138 2.242870 + 17 H 1.0000 0 1.008 0.065365 -9.102610 0.733038 + 18 C 6.0000 0 12.011 2.292605 -1.239753 -2.209947 + 19 H 1.0000 0 1.008 3.586880 -2.203871 -3.471707 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394467975318 0.00000000 0.00000000 + C 2 1 0 1.382063756543 121.38211080 0.00000000 + C 3 2 1 1.383523085547 121.11235939 0.13010553 + C 4 3 2 1.397415428898 117.72632893 359.12492687 + H 2 1 3 1.072737936513 119.86391733 180.03558273 + H 3 2 1 1.092743458960 119.32589734 180.35585530 + H 5 4 3 1.085074800393 119.56798723 181.15911341 + C 4 3 2 1.521351030260 125.71999443 182.52204973 + C 9 4 3 2.287613159847 106.17756036 0.00000000 + H 10 9 4 1.101053072871 136.19210035 63.94838443 + H 9 4 3 1.125529805390 104.68087521 268.93368240 + H 10 9 4 1.124437634372 116.37489511 221.59884768 + C 1 2 3 1.495810987696 123.25412016 180.13449406 + H 14 1 2 1.088902375551 113.99011809 181.33583233 + C 14 1 2 1.330658091470 127.15724209 1.38599652 + H 16 14 1 1.084076683407 123.18511577 0.00000000 + H 16 14 1 1.080625587344 121.33318961 180.01821671 + C 5 4 3 1.379256275301 121.08448618 1.05350963 + H 19 5 4 1.084065653083 119.28658365 179.61369350 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635162575874 0.00000000 0.00000000 + C 2 1 0 2.611721999486 121.38211080 0.00000000 + C 3 2 1 2.614479731641 121.11235939 0.13010553 + C 4 3 2 2.640732455932 117.72632893 359.12492687 + H 2 1 3 2.027180913476 119.86391733 180.03558273 + H 3 2 1 2.064985872068 119.32589734 180.35585530 + H 5 4 3 2.050494207563 119.56798723 181.15911341 + C 4 3 2 2.874936800751 125.71999443 182.52204973 + C 9 4 3 4.322962372464 106.17756036 0.00000000 + H 10 9 4 2.080688766639 136.19210035 63.94838443 + H 9 4 3 2.126943087754 104.68087521 268.93368240 + H 10 9 4 2.124879183638 116.37489511 221.59884768 + C 1 2 3 2.826673114855 123.25412016 180.13449406 + H 14 1 2 2.057727276367 113.99011809 181.33583233 + C 14 1 2 2.514579370765 127.15724209 1.38599652 + H 16 14 1 2.048608039808 123.18511577 0.00000000 + H 16 14 1 2.042086413387 121.33318961 180.01821671 + C 5 4 3 2.606416628811 121.08448618 1.05350963 + H 19 5 4 2.048587195517 119.28658365 179.61369350 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.674e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4735497217 0.000000000000 0.00628593 0.00027330 0.0291846 0.7000 + 1 -379.4739819076 -0.000432185862 0.00723061 0.00029400 0.0270464 0.7000 + ***Turning on DIIS*** + 2 -379.4744135885 -0.000431680969 0.02352531 0.00090962 0.0247593 0.0000 + 3 -379.4722091965 0.002204391999 0.02396298 0.00080550 0.0177626 0.0000 + 4 -379.4744050351 -0.002195838596 0.02302486 0.00073513 0.0120732 0.0000 + 5 -379.4775017571 -0.003096721941 0.02217354 0.00071320 0.0076700 0.0000 + 6 -379.4785165164 -0.001014759370 0.01684148 0.00055776 0.0040179 0.0000 + 7 -379.4783779772 0.000138539239 0.00901188 0.00031798 0.0016177 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -379.47779033 0.0005876478 0.001952 0.001952 0.006561 0.000261 + *** Restarting incremental Fock matrix formation *** + 9 -379.47786740 -0.0000770716 0.000162 0.000361 0.000667 0.000027 + 10 -379.47786818 -0.0000007755 0.000118 0.000770 0.001719 0.000062 + 11 -379.47786892 -0.0000007451 0.000053 0.000099 0.000187 0.000009 + 12 -379.47786898 -0.0000000566 0.000040 0.000154 0.000258 0.000010 + 13 -379.47786901 -0.0000000343 0.000018 0.000069 0.000109 0.000003 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -379.47786902 Eh -10326.11779 eV + Last Energy change ... -5.3980e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.7288e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.477869017790 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.004880008 0.004370864 -0.005680916 + 2 C : -0.004994085 -0.000335360 0.004338930 + 3 C : 0.012608364 0.000464839 -0.013246657 + 4 C : -0.004531022 -0.007334393 0.002196650 + 5 C : -0.003435056 -0.002391311 0.004159999 + 6 H : 0.004980639 0.004571134 -0.005573392 + 7 H : -0.006343977 0.006665394 0.007170258 + 8 H : 0.001872887 0.000988835 -0.001553796 + 9 C : 0.025690764 -0.015605923 -0.018321227 + 10 C : -0.011860673 0.010160728 0.039979412 + 11 H : -0.002482763 -0.001359272 -0.012874080 + 12 H : -0.006656454 0.001644862 -0.001755923 + 13 H : -0.006085700 0.003186517 -0.003790151 + 14 C : 0.011382587 0.016572702 -0.012806744 + 15 H : 0.002739976 -0.000498594 -0.002650931 + 16 C : -0.010964329 -0.017930052 0.012425759 + 17 H : -0.002608830 0.000164281 0.002608816 + 18 H : -0.000491162 0.000128544 0.000520237 + 19 C : -0.004210871 -0.003010844 0.005503665 + 20 H : 0.000509697 -0.000452951 -0.000649909 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0735228951 +RMS gradient ... 0.0094917649 +MAX gradient ... 0.0399794118 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.808 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.660 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.477869018 Eh +Current gradient norm .... 0.073522895 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000003959 +Lowest eigenvalues of augmented Hessian: + -334.197528614 -0.056133248 0.001570284 0.006491603 0.009582753 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.955938634 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0639161573 RMS(Int)= 0.9361881046 + Iter 1: RMS(Cart)= 0.0042426198 RMS(Int)= 0.0035246653 + Iter 2: RMS(Cart)= 0.0007304668 RMS(Int)= 0.0004862131 + Iter 3: RMS(Cart)= 0.0001302665 RMS(Int)= 0.0001120980 + Iter 4: RMS(Cart)= 0.0000245968 RMS(Int)= 0.0000170649 + Iter 5: RMS(Cart)= 0.0000041988 RMS(Int)= 0.0000035532 + Iter 6: RMS(Cart)= 0.0000008170 RMS(Int)= 0.0000005901 + Iter 7: RMS(Cart)= 0.0000001365 RMS(Int)= 0.0000001113 + Iter 8: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000204 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0004426112 RMS(Int)= 0.0009380263 + Iter 1: RMS(Cart)= 0.0002342853 RMS(Int)= 0.0004964902 + Iter 2: RMS(Cart)= 0.0001240054 RMS(Int)= 0.0002627798 + Iter 3: RMS(Cart)= 0.0000656330 RMS(Int)= 0.0001390804 + Iter 4: RMS(Cart)= 0.0000347373 RMS(Int)= 0.0000736098 + Iter 5: RMS(Cart)= 0.0000183851 RMS(Int)= 0.0000389586 + Iter 6: RMS(Cart)= 0.0000097305 RMS(Int)= 0.0000206191 + Iter 7: RMS(Cart)= 0.0000051499 RMS(Int)= 0.0000109128 + Iter 8: RMS(Cart)= 0.0000027256 RMS(Int)= 0.0000057757 + Iter 9: RMS(Cart)= 0.0000014426 RMS(Int)= 0.0000030568 + Iter 10: RMS(Cart)= 0.0000007635 RMS(Int)= 0.0000016178 + Iter 11: RMS(Cart)= 0.0000004041 RMS(Int)= 0.0000008562 + Iter 12: RMS(Cart)= 0.0000002139 RMS(Int)= 0.0000004532 + Iter 13: RMS(Cart)= 0.0000001132 RMS(Int)= 0.0000002398 + Iter 14: RMS(Cart)= 0.0000000599 RMS(Int)= 0.0000001269 + Iter 15: RMS(Cart)= 0.0000000317 RMS(Int)= 0.0000000672 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0014800002 0.0000050000 NO + RMS gradient 0.0055431654 0.0001000000 NO + MAX gradient 0.0332177671 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1955861721 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0147 Max(Angles) 2.40 + Max(Dihed) 11.21 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3945 0.001353 -0.0026 1.3918 + 2. B(C 2,C 1) 1.3821 -0.002366 0.0002 1.3823 + 3. B(C 3,C 2) 1.3835 -0.013586 0.0047 1.3882 + 4. B(C 4,C 3) 1.3974 -0.001654 0.0000 1.3975 + 5. B(H 5,C 1) 1.0727 -0.008758 0.0147 1.0874 + 6. B(H 6,C 2) 1.0927 0.011569 -0.0088 1.0839 + 7. B(H 7,C 4) 1.0851 0.002579 -0.0025 1.0826 + 8. B(C 8,C 3) 1.5214 -0.002198 0.0011 1.5224 + 9. B(C 9,C 8) 2.2876 0.033218 0.0031 2.2907 + 10. B(H 10,C 9) 1.1011 -0.012658 0.0115 1.1125 + 11. B(H 11,C 8) 1.1255 0.006228 -0.0052 1.1203 + 12. B(H 12,C 9) 1.1244 0.007013 -0.0055 1.1189 + 13. B(C 13,C 0) 1.4958 0.001563 -0.0013 1.4945 + 14. B(H 14,C 13) 1.0889 0.003741 -0.0032 1.0857 + 15. B(C 15,C 13) 1.3307 0.027401 -0.0129 1.3177 + 16. B(H 16,C 15) 1.0841 0.003584 -0.0029 1.0811 + 17. B(H 17,C 15) 1.0806 -0.000237 -0.0001 1.0805 + 18. B(C 18,C 0) 1.3898 -0.008413 0.0024 1.3921 + 19. B(C 18,C 4) 1.3793 -0.001189 0.0000 1.3793 + 20. B(H 19,C 18) 1.0841 0.000935 -0.0009 1.0832 + 21. A(C 13,C 0,C 18) 119.38 -0.000270 0.01 119.39 + 22. A(C 1,C 0,C 18) 117.37 -0.001175 0.03 117.40 + 23. A(C 1,C 0,C 13) 123.25 0.001445 -0.04 123.21 + 24. A(C 0,C 1,C 2) 121.38 0.000864 -0.01 121.37 + 25. A(C 0,C 1,H 5) 119.86 -0.000195 -0.02 119.84 + 26. A(C 2,C 1,H 5) 118.75 -0.000669 0.04 118.79 + 27. A(C 1,C 2,H 6) 119.33 0.001634 -0.02 119.31 + 28. A(C 1,C 2,C 3) 121.11 -0.000504 0.05 121.16 + 29. A(C 3,C 2,H 6) 119.56 -0.001130 0.00 119.56 + 30. A(C 2,C 3,C 8) 125.72 -0.006002 0.37 126.09 + 31. A(C 4,C 3,C 8) 116.47 0.004531 -0.38 116.10 + 32. A(C 2,C 3,C 4) 117.73 0.001455 -0.05 117.67 + 33. A(C 3,C 4,H 7) 119.57 0.000224 -0.02 119.55 + 34. A(H 7,C 4,C 18) 119.35 -0.000580 0.04 119.39 + 35. A(C 3,C 4,C 18) 121.08 0.000356 -0.04 121.05 + 36. A(C 3,C 8,C 9) 106.18 -0.000276 1.80 107.98 + 37. A(C 3,C 8,H 11) 104.68 -0.000439 -0.01 104.68 + 38. A(C 9,C 8,H 11) 86.94 -0.002947 -2.26 84.69 + 39. A(H 10,C 9,H 12) 104.66 -0.000179 2.40 107.06 + 40. A(C 8,C 9,H 10) 136.19 0.003782 0.52 136.72 + 41. A(C 8,C 9,H 12) 116.37 -0.002086 1.83 118.21 + 42. A(C 0,C 13,H 14) 113.99 -0.001289 0.15 114.14 + 43. A(C 0,C 13,C 15) 127.16 0.000754 -0.06 127.10 + 44. A(H 14,C 13,C 15) 118.85 0.000535 -0.09 118.76 + 45. A(C 13,C 15,H 16) 123.19 0.000748 -0.12 123.07 + 46. A(C 13,C 15,H 17) 121.33 0.000327 -0.01 121.32 + 47. A(H 16,C 15,H 17) 115.48 -0.001075 0.13 115.61 + 48. A(C 0,C 18,C 4) 121.32 -0.001000 0.04 121.35 + 49. A(C 0,C 18,H 19) 119.40 0.000493 -0.08 119.32 + 50. A(C 4,C 18,H 19) 119.29 0.000507 -0.00 119.29 + 51. D(C 2,C 1,C 0,C 13) -179.87 -0.000114 0.12 -179.74 + 52. D(C 2,C 1,C 0,C 18) 0.45 0.000020 0.28 0.74 + 53. D(H 5,C 1,C 0,C 13) 0.17 0.000102 0.09 0.26 + 54. D(H 5,C 1,C 0,C 18) -179.51 0.000236 0.25 -179.26 + 55. D(C 3,C 2,C 1,H 5) -179.91 0.000097 -0.47 -180.37 + 56. D(C 3,C 2,C 1,C 0) 0.13 0.000311 -0.50 -0.37 + 57. D(H 6,C 2,C 1,H 5) 0.32 0.000124 0.61 0.93 + 58. D(H 6,C 2,C 1,C 0) -179.64 0.000338 0.58 -179.06 + 59. D(C 4,C 3,C 2,H 6) 178.90 -0.000454 -0.88 178.02 + 60. D(C 4,C 3,C 2,C 1) -0.88 -0.000433 0.22 -0.65 + 61. D(C 8,C 3,C 2,H 6) 2.30 -0.000298 -0.26 2.04 + 62. D(C 8,C 3,C 2,C 1) -177.48 -0.000278 0.85 -176.63 + 63. D(H 7,C 4,C 3,C 2) -178.84 0.000408 -0.21 -179.05 + 64. D(H 7,C 4,C 3,C 8) -1.92 -0.000087 0.28 -1.64 + 65. D(C 18,C 4,C 3,C 2) 1.05 0.000268 0.32 1.38 + 66. D(C 18,C 4,C 3,C 8) 177.97 -0.000227 0.81 178.79 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.001449 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.64 -0.001208 0.18 -176.46 + 69. D(H 11,C 8,C 3,C 2) -91.07 0.001922 1.32 -89.75 + 70. D(H 11,C 8,C 3,C 4) 92.29 0.002164 1.50 93.79 + 71. D(H 10,C 9,C 8,C 3) 63.95 -0.001638 -2.36 61.59 + 72. D(H 10,C 9,C 8,H 11) 168.35 -0.002943 -2.49 165.86 + 73. D(H 12,C 9,C 8,C 3) -138.40 0.003911 -11.07 -149.48 + 74. D(H 12,C 9,C 8,H 11) -34.00 0.002606 -11.21 -45.20 + 75. D(H 14,C 13,C 0,C 1) -178.66 0.000106 -0.04 -178.70 + 76. D(H 14,C 13,C 0,C 18) 1.01 -0.000034 -0.21 0.80 + 77. D(C 15,C 13,C 0,C 1) 1.39 0.000078 0.10 1.48 + 78. D(C 15,C 13,C 0,C 18) -178.94 -0.000062 -0.08 -179.02 + 79. D(H 16,C 15,C 13,C 0) 0.00 0.000011 -0.07 -0.07 + 80. D(H 16,C 15,C 13,H 14) -179.94 -0.000018 0.08 -179.87 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000038 -0.26 -180.24 + 82. D(H 17,C 15,C 13,H 14) 0.07 0.000009 -0.11 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.28 -0.000189 0.23 -0.04 + 84. D(H 19,C 18,C 4,C 3) 179.61 -0.000036 -0.22 179.39 + 85. D(H 19,C 18,C 0,C 1) 179.62 -0.000068 -0.22 179.41 + 86. D(H 19,C 18,C 0,C 13) -0.07 0.000055 -0.05 -0.12 + 87. D(C 0,C 18,C 4,C 3) -0.49 0.000086 -0.65 -1.14 + 88. D(C 4,C 18,C 0,C 13) -179.97 -0.000067 0.40 -179.57 + 89. D(C 0,C 18,C 4,H 7) 179.41 -0.000053 -0.12 179.29 + 90. D(H 19,C 18,C 4,H 7) -0.49 -0.000174 0.31 -0.18 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 21 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.430736 -1.415596 -0.292939 + C -0.436429 -0.727978 0.551303 + C -0.535092 0.650265 0.514040 + C 0.236282 1.401446 -0.362073 + C 1.125128 0.716265 -1.194592 + H -1.054174 -1.278272 1.256986 + H -1.212559 1.152288 1.195171 + H 1.755090 1.272933 -1.876692 + C 0.265628 2.920630 -0.456819 + C -1.188974 3.757434 1.102452 + H -1.254043 3.706178 2.211869 + H -0.533363 3.179122 -1.198416 + H -1.683781 4.725122 0.836704 + C 0.564953 -2.904076 -0.292038 + H 1.300128 -3.284070 -0.994808 + C -0.103754 -3.761929 0.451820 + H -0.852041 -3.460567 1.171623 + H 0.066558 -4.825997 0.372881 + C 1.208625 -0.660195 -1.166201 + H 1.901080 -1.163004 -1.830271 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.813972 -2.675088 -0.553575 + 1 C 6.0000 0 12.011 -0.824731 -1.375680 1.041813 + 2 C 6.0000 0 12.011 -1.011178 1.228823 0.971394 + 3 C 6.0000 0 12.011 0.446508 2.648349 -0.684219 + 4 C 6.0000 0 12.011 2.126184 1.353545 -2.257452 + 5 H 1.0000 0 1.008 -1.992100 -2.415584 2.375359 + 6 H 1.0000 0 1.008 -2.291405 2.177509 2.258546 + 7 H 1.0000 0 1.008 3.316639 2.405494 -3.546434 + 8 C 6.0000 0 12.011 0.501964 5.519191 -0.863263 + 9 C 6.0000 0 12.011 -2.246835 7.100521 2.083332 + 10 H 1.0000 0 1.008 -2.369797 7.003662 4.179826 + 11 H 1.0000 0 1.008 -1.007909 6.007669 -2.264678 + 12 H 1.0000 0 1.008 -3.181884 8.929187 1.581142 + 13 C 6.0000 0 12.011 1.067607 -5.487908 -0.551871 + 14 H 1.0000 0 1.008 2.456886 -6.205992 -1.879914 + 15 C 6.0000 0 12.011 -0.196066 -7.109016 0.853816 + 16 H 1.0000 0 1.008 -1.610124 -6.539523 2.214046 + 17 H 1.0000 0 1.008 0.125777 -9.119812 0.704643 + 18 C 6.0000 0 12.011 2.283971 -1.247587 -2.203800 + 19 H 1.0000 0 1.008 3.592521 -2.197759 -3.458711 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391954807194 0.00000000 0.00000000 + C 2 1 0 1.382272693011 121.37723662 0.00000000 + C 3 2 1 1.388115783352 121.12617272 359.51574547 + C 4 3 2 1.397357305769 117.65554795 359.36051286 + H 2 1 3 1.087391190593 119.83679127 179.89988202 + H 3 2 1 1.083941022535 119.30558185 180.74734824 + H 5 4 3 1.082585428964 119.56371271 181.14031693 + C 4 3 2 1.522418687853 126.15647124 182.89157013 + C 9 4 3 2.290727457625 108.05456348 0.00000000 + H 10 9 4 1.112505024585 134.35550854 61.36034487 + H 9 4 3 1.120343799306 104.93260150 270.41830645 + H 10 9 4 1.118872826850 115.79079350 210.91262264 + C 1 2 3 1.494519460785 123.20114216 180.31950737 + H 14 1 2 1.085708618446 114.14220145 181.28594141 + C 14 1 2 1.317727448159 127.09550788 1.47591604 + H 16 14 1 1.081142509993 123.06572786 359.93280361 + H 16 14 1 1.080498419841 121.32418116 179.75903857 + C 5 4 3 1.379282227763 121.03626596 1.45754525 + H 19 5 4 1.083189528543 119.29610599 179.44400451 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.630413376391 0.00000000 0.00000000 + C 2 1 0 2.612116832189 121.37723662 0.00000000 + C 3 2 1 2.623158672708 121.12617272 359.51574547 + C 4 3 2 2.640622619137 117.65554795 359.36051286 + H 2 1 3 2.054871550660 119.83679127 179.89988202 + H 3 2 1 2.048351677913 119.30558185 180.74734824 + H 5 4 3 2.045789977315 119.56371271 181.14031693 + C 4 3 2 2.876954381205 126.15647124 182.89157013 + C 9 4 3 4.328847542365 108.05456348 0.00000000 + H 10 9 4 2.102329819077 134.35550854 61.36034487 + H 9 4 3 2.117142956525 104.93260150 270.41830645 + H 10 9 4 2.114363221434 115.79079350 210.91262264 + C 1 2 3 2.824232482700 123.20114216 180.31950737 + H 14 1 2 2.051691950100 114.14220145 181.28594141 + C 14 1 2 2.490143996172 127.09550788 1.47591604 + H 16 14 1 2.043063255628 123.06572786 359.93280361 + H 16 14 1 2.041846101634 121.32418116 179.75903857 + C 5 4 3 2.606465671857 121.03626596 1.45754525 + H 19 5 4 2.046931560078 119.29610599 179.44400451 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.678e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4739971670 0.000000000000 0.00880714 0.00029583 0.0399541 0.7000 + 1 -379.4745958641 -0.000598697029 0.00984820 0.00031948 0.0367377 0.7000 + ***Turning on DIIS*** + 2 -379.4751951253 -0.000599261274 0.03119776 0.00098771 0.0332654 0.0000 + 3 -379.4772329685 -0.002037843119 0.03030463 0.00093482 0.0226125 0.0000 + 4 -379.4778362559 -0.000603287388 0.02106172 0.00065855 0.0129997 0.0000 + 5 -379.4791216853 -0.001285429407 0.01328243 0.00043646 0.0070643 0.0000 + 6 -379.4801776666 -0.001055981346 0.00934864 0.00033361 0.0039318 0.0000 + 7 -379.4807897173 -0.000612050693 0.00763918 0.00030008 0.0024072 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -379.48039665 0.0003930656 0.002733 0.002733 0.004957 0.000215 + *** Restarting incremental Fock matrix formation *** + 9 -379.47924259 0.0011540635 0.000333 0.000734 0.000944 0.000048 + 10 -379.47924512 -0.0000025357 0.000202 0.001855 0.002580 0.000132 + 11 -379.47924852 -0.0000033994 0.000098 0.000314 0.000557 0.000023 + 12 -379.47924881 -0.0000002830 0.000054 0.000241 0.000425 0.000016 + 13 -379.47924890 -0.0000000945 0.000021 0.000054 0.000061 0.000004 + 14 -379.47924891 -0.0000000086 0.000008 0.000019 0.000029 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Total Energy : -379.47924891 Eh -10326.15533 eV + Last Energy change ... -1.4572e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3403e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.479248910761 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001518081 0.002862093 -0.002209270 + 2 C : 0.004020910 0.004457609 -0.004531227 + 3 C : 0.004599725 -0.000509627 -0.007212943 + 4 C : -0.002909778 -0.004144161 0.000129620 + 5 C : -0.000910683 -0.000850870 0.003141872 + 6 H : -0.002685526 -0.002648705 0.003255861 + 7 H : -0.000970507 0.002243225 0.002763336 + 8 H : 0.000405496 -0.000035868 -0.000120857 + 9 C : 0.028416108 -0.015247620 -0.022774470 + 10 C : -0.017705916 0.013804343 0.026273653 + 11 H : -0.002060277 -0.001278955 -0.003215564 + 12 H : -0.006499678 0.001699632 0.003780904 + 13 H : -0.002487340 0.001188145 -0.002065997 + 14 C : 0.003027070 0.004983509 -0.003106828 + 15 H : 0.000633919 -0.000249612 -0.000602822 + 16 C : -0.002480283 -0.004835087 0.003184475 + 17 H : -0.000712998 0.000197987 0.000654102 + 18 H : -0.000241127 0.000231852 -0.000031036 + 19 C : -0.003052227 -0.001825106 0.002727579 + 20 H : 0.000095032 -0.000042783 -0.000040389 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0562756726 +RMS gradient ... 0.0072651581 +MAX gradient ... 0.0284161085 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.799 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.651 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.479248911 Eh +Current gradient norm .... 0.056275673 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000001208 +Lowest eigenvalues of augmented Hessian: + -381.758076982 -0.056090318 0.001964553 0.008226226 0.009583298 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.333945262 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0544819662 RMS(Int)= 1.7443216500 + Iter 1: RMS(Cart)= 0.0030027674 RMS(Int)= 0.0022619634 + Iter 2: RMS(Cart)= 0.0003857815 RMS(Int)= 0.0002625744 + Iter 3: RMS(Cart)= 0.0000525059 RMS(Int)= 0.0000405639 + Iter 4: RMS(Cart)= 0.0000070433 RMS(Int)= 0.0000047805 + Iter 5: RMS(Cart)= 0.0000009516 RMS(Int)= 0.0000007350 + Iter 6: RMS(Cart)= 0.0000001281 RMS(Int)= 0.0000000879 + Iter 7: RMS(Cart)= 0.0000000173 RMS(Int)= 0.0000000133 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001352596 RMS(Int)= 0.0003018751 + Iter 1: RMS(Cart)= 0.0000736299 RMS(Int)= 0.0001643319 + Iter 2: RMS(Cart)= 0.0000400819 RMS(Int)= 0.0000894584 + Iter 3: RMS(Cart)= 0.0000218197 RMS(Int)= 0.0000486993 + Iter 4: RMS(Cart)= 0.0000118782 RMS(Int)= 0.0000265110 + Iter 5: RMS(Cart)= 0.0000064663 RMS(Int)= 0.0000144321 + Iter 6: RMS(Cart)= 0.0000035201 RMS(Int)= 0.0000078566 + Iter 7: RMS(Cart)= 0.0000019163 RMS(Int)= 0.0000042770 + Iter 8: RMS(Cart)= 0.0000010432 RMS(Int)= 0.0000023283 + Iter 9: RMS(Cart)= 0.0000005679 RMS(Int)= 0.0000012675 + Iter 10: RMS(Cart)= 0.0000003092 RMS(Int)= 0.0000006900 + Iter 11: RMS(Cart)= 0.0000001683 RMS(Int)= 0.0000003756 + Iter 12: RMS(Cart)= 0.0000000916 RMS(Int)= 0.0000002045 + Iter 13: RMS(Cart)= 0.0000000499 RMS(Int)= 0.0000001113 + Iter 14: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000606 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013798930 0.0000050000 NO + RMS gradient 0.0039986464 0.0001000000 NO + MAX gradient 0.0334296924 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1366490547 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0070 Max(Angles) 1.82 + Max(Dihed) 7.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3920 -0.001643 0.0041 1.3961 + 2. B(C 2,C 1) 1.3823 -0.002076 0.0021 1.3844 + 3. B(C 3,C 2) 1.3881 -0.006988 0.0048 1.3929 + 4. B(C 4,C 3) 1.3974 -0.001805 0.0008 1.3982 + 5. B(H 5,C 1) 1.0874 0.004979 -0.0028 1.0846 + 6. B(H 6,C 2) 1.0839 0.003382 -0.0045 1.0794 + 7. B(H 7,C 4) 1.0826 0.000294 0.0009 1.0835 + 8. B(C 8,C 3) 1.5224 0.000034 -0.0039 1.5185 + 9. B(C 9,C 8) 2.2907 0.033430 -0.0054 2.2854 + 10. B(H 10,C 9) 1.1125 -0.003027 0.0030 1.1155 + 11. B(H 11,C 8) 1.1203 0.002525 -0.0020 1.1183 + 12. B(H 12,C 9) 1.1189 0.002618 -0.0016 1.1173 + 13. B(C 13,C 0) 1.4945 -0.000307 0.0010 1.4956 + 14. B(H 14,C 13) 1.0857 0.000907 0.0003 1.0860 + 15. B(C 15,C 13) 1.3177 0.006760 -0.0070 1.3107 + 16. B(H 16,C 15) 1.0811 0.000984 0.0004 1.0815 + 17. B(H 17,C 15) 1.0805 -0.000264 0.0008 1.0813 + 18. B(C 18,C 0) 1.3922 -0.005330 0.0052 1.3975 + 19. B(C 18,C 4) 1.3793 -0.001053 0.0021 1.3814 + 20. B(H 19,C 18) 1.0832 0.000105 0.0009 1.0841 + 21. A(C 13,C 0,C 18) 119.38 0.000032 -0.00 119.37 + 22. A(C 1,C 0,C 18) 117.42 -0.000473 0.19 117.61 + 23. A(C 1,C 0,C 13) 123.20 0.000440 -0.10 123.10 + 24. A(C 0,C 1,C 2) 121.38 0.000359 0.07 121.45 + 25. A(C 0,C 1,H 5) 119.84 -0.000342 -0.00 119.83 + 26. A(C 2,C 1,H 5) 118.79 -0.000016 -0.05 118.74 + 27. A(C 1,C 2,H 6) 119.31 0.000484 -0.01 119.30 + 28. A(C 1,C 2,C 3) 121.13 0.000407 -0.39 120.73 + 29. A(C 3,C 2,H 6) 119.56 -0.000902 -0.11 119.45 + 30. A(C 2,C 3,C 8) 126.16 -0.001673 -0.30 125.86 + 31. A(C 4,C 3,C 8) 116.10 0.001917 0.09 116.20 + 32. A(C 2,C 3,C 4) 117.66 -0.000264 0.51 118.16 + 33. A(C 3,C 4,H 7) 119.56 0.000069 0.06 119.63 + 34. A(H 7,C 4,C 18) 119.40 -0.000407 0.16 119.56 + 35. A(C 3,C 4,C 18) 121.04 0.000337 -0.20 120.83 + 36. A(C 3,C 8,C 9) 108.05 0.003314 -1.82 106.23 + 37. A(C 3,C 8,H 11) 104.93 0.000658 0.03 104.97 + 38. A(C 9,C 8,H 11) 85.03 -0.007381 0.54 85.57 + 39. A(H 10,C 9,H 12) 104.53 0.000172 -0.96 103.56 + 40. A(C 8,C 9,H 10) 134.36 0.002412 -0.52 133.84 + 41. A(C 8,C 9,H 12) 115.79 -0.001090 0.15 115.94 + 42. A(C 0,C 13,H 14) 114.14 -0.000083 -0.01 114.13 + 43. A(C 0,C 13,C 15) 127.10 0.000018 -0.00 127.09 + 44. A(H 14,C 13,C 15) 118.76 0.000065 0.02 118.78 + 45. A(C 13,C 15,H 16) 123.07 0.000033 0.01 123.08 + 46. A(C 13,C 15,H 17) 121.32 0.000092 -0.02 121.31 + 47. A(H 16,C 15,H 17) 115.61 -0.000126 0.00 115.61 + 48. A(C 0,C 18,C 4) 121.37 -0.000375 -0.00 121.37 + 49. A(C 0,C 18,H 19) 119.33 0.000190 -0.02 119.31 + 50. A(C 4,C 18,H 19) 119.30 0.000183 0.02 119.32 + 51. D(C 2,C 1,C 0,C 13) -179.68 -0.000016 -0.19 -179.87 + 52. D(C 2,C 1,C 0,C 18) 0.79 0.000178 -0.98 -0.19 + 53. D(H 5,C 1,C 0,C 13) 0.22 0.000113 -0.69 -0.48 + 54. D(H 5,C 1,C 0,C 18) -179.31 0.000308 -1.49 -180.80 + 55. D(C 3,C 2,C 1,H 5) 179.61 -0.000207 0.78 180.40 + 56. D(C 3,C 2,C 1,C 0) -0.48 -0.000079 0.29 -0.19 + 57. D(H 6,C 2,C 1,H 5) 0.85 0.000431 -2.77 -1.93 + 58. D(H 6,C 2,C 1,C 0) -179.25 0.000560 -3.26 -182.52 + 59. D(C 4,C 3,C 2,H 6) 178.13 -0.000834 4.51 182.64 + 60. D(C 4,C 3,C 2,C 1) -0.64 -0.000211 0.51 -0.13 + 61. D(C 8,C 3,C 2,H 6) 1.66 -0.000509 3.16 4.82 + 62. D(C 8,C 3,C 2,C 1) -177.11 0.000114 -0.84 -177.95 + 63. D(H 7,C 4,C 3,C 2) -178.86 0.000290 -0.26 -179.12 + 64. D(H 7,C 4,C 3,C 8) -2.03 -0.000122 0.45 -1.58 + 65. D(C 18,C 4,C 3,C 2) 1.46 0.000409 -0.74 0.72 + 66. D(C 18,C 4,C 3,C 8) 178.28 -0.000003 -0.03 178.26 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.003303 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.52 -0.002917 -1.41 -177.93 + 69. D(H 11,C 8,C 3,C 2) -89.58 0.003613 0.56 -89.02 + 70. D(H 11,C 8,C 3,C 4) 93.90 0.003999 -0.85 93.05 + 71. D(H 10,C 9,C 8,C 3) 61.36 -0.000971 7.34 68.70 + 72. D(H 10,C 9,C 8,H 11) 165.47 -0.002623 7.21 172.68 + 73. D(H 12,C 9,C 8,C 3) -149.09 0.002853 7.83 -141.26 + 74. D(H 12,C 9,C 8,H 11) -44.98 0.001200 7.69 -37.29 + 75. D(H 14,C 13,C 0,C 1) -178.71 0.000077 -0.18 -178.90 + 76. D(H 14,C 13,C 0,C 18) 0.81 -0.000123 0.65 1.46 + 77. D(C 15,C 13,C 0,C 1) 1.48 0.000148 -0.39 1.09 + 78. D(C 15,C 13,C 0,C 18) -179.00 -0.000053 0.45 -178.55 + 79. D(H 16,C 15,C 13,C 0) -0.07 -0.000013 -0.14 -0.21 + 80. D(H 16,C 15,C 13,H 14) -179.87 0.000061 -0.37 -180.24 + 81. D(H 17,C 15,C 13,C 0) 179.76 -0.000192 0.57 180.33 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000118 0.34 0.30 + 83. D(C 4,C 18,C 0,C 1) 0.03 0.000017 0.85 0.88 + 84. D(H 19,C 18,C 4,C 3) 179.44 -0.000114 0.20 179.65 + 85. D(H 19,C 18,C 0,C 1) 179.41 -0.000181 0.84 180.25 + 86. D(H 19,C 18,C 0,C 13) -0.14 0.000003 0.05 -0.09 + 87. D(C 0,C 18,C 4,C 3) -1.18 -0.000312 0.20 -0.98 + 88. D(C 4,C 18,C 0,C 13) -179.52 0.000202 0.05 -179.46 + 89. D(C 0,C 18,C 4,H 7) 179.14 -0.000194 -0.28 178.86 + 90. D(H 19,C 18,C 4,H 7) -0.24 0.000004 -0.28 -0.52 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 22 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.432347 -1.405983 -0.288034 + C -0.434799 -0.710671 0.556367 + C -0.519601 0.670537 0.523153 + C 0.263638 1.413299 -0.357357 + C 1.136880 0.723330 -1.204109 + H -1.065742 -1.255778 1.249979 + H -1.230866 1.174479 1.159739 + H 1.766014 1.277021 -1.890762 + C 0.296492 2.928375 -0.453993 + C -1.176519 3.697799 1.114791 + H -1.192039 3.708109 2.230111 + H -0.501751 3.184741 -1.194071 + H -1.792643 4.584016 0.826077 + C 0.553946 -2.896585 -0.285985 + H 1.286221 -3.283286 -0.988599 + C -0.115888 -3.743295 0.457234 + H -0.857689 -3.434723 1.181236 + H 0.051815 -4.809101 0.385052 + C 1.209662 -0.655933 -1.174561 + H 1.890521 -1.166354 -1.846270 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.817017 -2.656923 -0.544306 + 1 C 6.0000 0 12.011 -0.821650 -1.342973 1.051381 + 2 C 6.0000 0 12.011 -0.981904 1.267132 0.988616 + 3 C 6.0000 0 12.011 0.498204 2.670748 -0.675306 + 4 C 6.0000 0 12.011 2.148392 1.366896 -2.275436 + 5 H 1.0000 0 1.008 -2.013960 -2.373077 2.362118 + 6 H 1.0000 0 1.008 -2.325999 2.219444 2.191589 + 7 H 1.0000 0 1.008 3.337283 2.413221 -3.573022 + 8 C 6.0000 0 12.011 0.560288 5.533827 -0.857923 + 9 C 6.0000 0 12.011 -2.223298 6.987827 2.106650 + 10 H 1.0000 0 1.008 -2.252628 7.007311 4.214299 + 11 H 1.0000 0 1.008 -0.948172 6.018288 -2.256466 + 12 H 1.0000 0 1.008 -3.387605 8.662536 1.561059 + 13 C 6.0000 0 12.011 1.046807 -5.473752 -0.540433 + 14 H 1.0000 0 1.008 2.430605 -6.204511 -1.868182 + 15 C 6.0000 0 12.011 -0.218997 -7.073802 0.864048 + 16 H 1.0000 0 1.008 -1.620797 -6.490685 2.232213 + 17 H 1.0000 0 1.008 0.097916 -9.087884 0.727643 + 18 C 6.0000 0 12.011 2.285931 -1.239533 -2.219598 + 19 H 1.0000 0 1.008 3.572568 -2.204090 -3.488944 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395855950595 0.00000000 0.00000000 + C 2 1 0 1.384207387811 121.37187636 0.00000000 + C 3 2 1 1.393003007691 120.84876072 359.89892703 + C 4 3 2 1.398426785963 118.08371374 359.95428026 + H 2 1 3 1.084587188041 119.86126261 179.43420434 + H 3 2 1 1.079396149261 119.47747206 177.39481271 + H 5 4 3 1.083455421821 119.61712272 180.70690308 + C 4 3 2 1.518510137736 125.76020080 182.27740187 + C 9 4 3 2.285357427436 106.15781762 0.00000000 + H 10 9 4 1.115475281533 134.30155467 68.75614980 + H 9 4 3 1.118315331828 104.79706891 270.73410362 + H 10 9 4 1.117294413729 116.42919614 218.61659283 + C 1 2 3 1.495554928845 123.10380620 180.07504120 + H 14 1 2 1.086015939414 114.13139726 181.10975137 + C 14 1 2 1.310714201359 127.09061752 1.08663165 + H 16 14 1 1.081509895845 123.07963048 359.78868059 + H 16 14 1 1.081331573540 121.30593612 180.32560065 + C 5 4 3 1.381498085790 120.83305672 0.58021234 + H 19 5 4 1.084108912619 119.33364252 179.60275082 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637785469029 0.00000000 0.00000000 + C 2 1 0 2.615772875514 121.37187636 0.00000000 + C 3 2 1 2.632394188265 120.84876072 359.89892703 + C 4 3 2 2.642643643809 118.08371374 359.95428026 + H 2 1 3 2.049572753757 119.86126261 179.43420434 + H 3 2 1 2.039763112112 119.47747206 177.39481271 + H 5 4 3 2.047434025555 119.61712272 180.70690308 + C 4 3 2 2.869568291904 125.76020080 182.27740187 + C 9 4 3 4.318699655977 106.15781762 0.00000000 + H 10 9 4 2.107942791256 134.30155467 68.75614980 + H 9 4 3 2.113309708521 104.79706891 270.73410362 + H 10 9 4 2.111380452908 116.42919614 218.61659283 + C 1 2 3 2.826189233754 123.10380620 180.07504120 + H 14 1 2 2.052272702565 114.13139726 181.10975137 + C 14 1 2 2.476890880409 127.09061752 1.08663165 + H 16 14 1 2.043757514273 123.07963048 359.78868059 + H 16 14 1 2.043420533953 121.30593612 180.32560065 + C 5 4 3 2.610653036679 120.83305672 0.58021234 + H 19 5 4 2.048668944193 119.33364252 179.60275082 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4754691345 0.000000000000 0.00581251 0.00027596 0.0304583 0.7000 + 1 -379.4760074245 -0.000538289974 0.00632206 0.00028836 0.0278302 0.7000 + ***Turning on DIIS*** + 2 -379.4765336422 -0.000526217645 0.01947635 0.00086150 0.0249861 0.0000 + 3 -379.4815710231 -0.005037380963 0.02027546 0.00073673 0.0162617 0.0000 + 4 -379.4793405559 0.002230467254 0.01216371 0.00039156 0.0082855 0.0000 + 5 -379.4797224707 -0.000381914821 0.00711000 0.00020807 0.0041909 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.47949331 0.0002291581 0.001698 0.001698 0.004568 0.000136 + *** Restarting incremental Fock matrix formation *** + 7 -379.47938353 0.0001097818 0.000681 0.001238 0.002291 0.000078 + 8 -379.47939108 -0.0000075450 0.000526 0.004497 0.008032 0.000283 + 9 -379.47940338 -0.0000123091 0.000081 0.000148 0.000370 0.000013 + 10 -379.47940353 -0.0000001477 0.000052 0.000215 0.000419 0.000015 + 11 -379.47940361 -0.0000000752 0.000021 0.000071 0.000126 0.000005 + 12 -379.47940362 -0.0000000110 0.000012 0.000038 0.000073 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.47940362 Eh -10326.15954 eV + Last Energy change ... -3.4137e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1321e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.479403622111 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001247030 -0.001693487 -0.000262573 + 2 C : -0.000296103 0.002029452 -0.000536102 + 3 C : 0.001360296 0.004108964 0.003826277 + 4 C : -0.000581017 -0.000571831 -0.000856387 + 5 C : -0.001057950 0.001686413 -0.000290589 + 6 H : -0.001522459 -0.001148307 0.001396354 + 7 H : -0.001254204 0.000356983 -0.002327670 + 8 H : 0.001139629 0.000471998 -0.000477669 + 9 C : 0.028636627 -0.015602261 -0.024916435 + 10 C : -0.018841109 0.011387299 0.023244648 + 11 H : -0.002306399 -0.000171406 -0.000500936 + 12 H : -0.005120655 0.000982245 0.004608520 + 13 H : -0.001678137 -0.000502299 -0.001063973 + 14 C : -0.003044352 -0.003030583 0.003435900 + 15 H : 0.000858388 -0.000572891 -0.000615567 + 16 C : 0.002590095 0.003163824 -0.004058269 + 17 H : -0.000715142 0.000559869 0.001061261 + 18 H : 0.000445090 -0.000469964 0.000053203 + 19 C : -0.000403915 -0.000714204 -0.001103133 + 20 H : 0.000544286 -0.000269813 -0.000616860 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0538486272 +RMS gradient ... 0.0069518279 +MAX gradient ... 0.0286366271 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.805 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.657 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.479403622 Eh +Current gradient norm .... 0.053848627 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000824 +Lowest eigenvalues of augmented Hessian: + -710.752197132 -0.056381618 0.001995762 0.009015913 0.009583761 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.186444285 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0196529533 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0355801140 RMS(Int)= 1.8644123509 + Iter 1: RMS(Cart)= 0.0007193720 RMS(Int)= 0.0006013217 + Iter 2: RMS(Cart)= 0.0000401181 RMS(Int)= 0.0000340426 + Iter 3: RMS(Cart)= 0.0000023247 RMS(Int)= 0.0000021365 + Iter 4: RMS(Cart)= 0.0000001455 RMS(Int)= 0.0000001265 + Iter 5: RMS(Cart)= 0.0000000085 RMS(Int)= 0.0000000080 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000468219 RMS(Int)= 0.0001001676 + Iter 1: RMS(Cart)= 0.0000249118 RMS(Int)= 0.0000532943 + Iter 2: RMS(Cart)= 0.0000132544 RMS(Int)= 0.0000283552 + Iter 3: RMS(Cart)= 0.0000070520 RMS(Int)= 0.0000150864 + Iter 4: RMS(Cart)= 0.0000037520 RMS(Int)= 0.0000080267 + Iter 5: RMS(Cart)= 0.0000019962 RMS(Int)= 0.0000042706 + Iter 6: RMS(Cart)= 0.0000010621 RMS(Int)= 0.0000022722 + Iter 7: RMS(Cart)= 0.0000005651 RMS(Int)= 0.0000012089 + Iter 8: RMS(Cart)= 0.0000003007 RMS(Int)= 0.0000006432 + Iter 9: RMS(Cart)= 0.0000001600 RMS(Int)= 0.0000003422 + Iter 10: RMS(Cart)= 0.0000000851 RMS(Int)= 0.0000001821 + Iter 11: RMS(Cart)= 0.0000000453 RMS(Int)= 0.0000000969 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001547113 0.0000050000 NO + RMS gradient 0.0038633805 0.0001000000 NO + MAX gradient 0.0332011628 0.0003000000 NO + RMS step 0.0196529533 0.0020000000 NO + MAX step 0.0832156219 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0086 Max(Angles) 1.03 + Max(Dihed) 4.77 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3959 0.003161 -0.0014 1.3945 + 2. B(C 2,C 1) 1.3842 0.000618 -0.0001 1.3841 + 3. B(C 3,C 2) 1.3930 -0.001930 0.0018 1.3948 + 4. B(C 4,C 3) 1.3984 0.000009 0.0010 1.3995 + 5. B(H 5,C 1) 1.0846 0.002356 -0.0086 1.0760 + 6. B(H 6,C 2) 1.0794 -0.000380 0.0014 1.0808 + 7. B(H 7,C 4) 1.0835 0.001206 -0.0010 1.0824 + 8. B(C 8,C 3) 1.5185 -0.003970 0.0055 1.5240 + 9. B(C 9,C 8) 2.2854 0.033201 0.0038 2.2891 + 10. B(H 10,C 9) 1.1155 -0.000470 0.0016 1.1171 + 11. B(H 11,C 8) 1.1183 0.000830 -0.0015 1.1168 + 12. B(H 12,C 9) 1.1173 0.000802 -0.0014 1.1159 + 13. B(C 13,C 0) 1.4956 0.000359 -0.0002 1.4954 + 14. B(H 14,C 13) 1.0860 0.001181 -0.0013 1.0847 + 15. B(C 15,C 13) 1.3107 -0.004957 0.0002 1.3110 + 16. B(H 16,C 15) 1.0815 0.001361 -0.0014 1.0801 + 17. B(H 17,C 15) 1.0813 0.000529 -0.0002 1.0811 + 18. B(C 18,C 0) 1.3974 0.001605 0.0003 1.3977 + 19. B(C 18,C 4) 1.3815 0.001478 0.0001 1.3816 + 20. B(H 19,C 18) 1.0841 0.000851 -0.0006 1.0835 + 21. A(C 13,C 0,C 18) 119.38 0.000044 0.05 119.43 + 22. A(C 1,C 0,C 18) 117.51 -0.000045 -0.11 117.40 + 23. A(C 1,C 0,C 13) 123.10 -0.000000 -0.02 123.08 + 24. A(C 0,C 1,C 2) 121.37 -0.000109 -0.08 121.29 + 25. A(C 0,C 1,H 5) 119.86 0.000105 0.02 119.88 + 26. A(C 2,C 1,H 5) 118.76 0.000003 -0.01 118.75 + 27. A(C 1,C 2,H 6) 119.48 0.001331 -0.08 119.40 + 28. A(C 1,C 2,C 3) 120.85 -0.001021 0.30 121.15 + 29. A(C 3,C 2,H 6) 119.63 -0.000364 0.24 119.86 + 30. A(C 2,C 3,C 8) 125.76 -0.005094 0.48 126.24 + 31. A(C 4,C 3,C 8) 116.12 0.002342 -0.38 115.74 + 32. A(C 2,C 3,C 4) 118.08 0.002764 -0.41 117.67 + 33. A(C 3,C 4,H 7) 119.62 0.000708 -0.06 119.56 + 34. A(H 7,C 4,C 18) 119.55 0.000302 -0.08 119.47 + 35. A(C 3,C 4,C 18) 120.83 -0.001011 0.12 120.95 + 36. A(C 3,C 8,C 9) 106.16 -0.004381 1.03 107.18 + 37. A(C 3,C 8,H 11) 104.80 -0.000039 -0.33 104.47 + 38. A(C 9,C 8,H 11) 85.24 -0.006069 0.87 86.11 + 39. A(H 10,C 9,H 12) 104.09 -0.000875 -0.37 103.71 + 40. A(C 8,C 9,H 10) 134.30 0.003388 0.11 134.41 + 41. A(C 8,C 9,H 12) 116.43 -0.001225 0.33 116.76 + 42. A(C 0,C 13,H 14) 114.13 0.000284 -0.03 114.10 + 43. A(C 0,C 13,C 15) 127.09 -0.000216 0.00 127.09 + 44. A(H 14,C 13,C 15) 118.78 -0.000069 0.03 118.81 + 45. A(C 13,C 15,H 16) 123.08 -0.000090 0.03 123.11 + 46. A(C 13,C 15,H 17) 121.31 -0.000158 0.01 121.32 + 47. A(H 16,C 15,H 17) 115.61 0.000244 -0.04 115.57 + 48. A(C 0,C 18,C 4) 121.34 -0.000581 0.05 121.39 + 49. A(C 0,C 18,H 19) 119.32 0.000445 0.04 119.36 + 50. A(C 4,C 18,H 19) 119.33 0.000134 -0.06 119.28 + 51. D(C 2,C 1,C 0,C 13) -179.92 -0.000099 -0.09 -180.02 + 52. D(C 2,C 1,C 0,C 18) -0.27 -0.000324 0.82 0.54 + 53. D(H 5,C 1,C 0,C 13) -0.49 -0.000324 1.15 0.66 + 54. D(H 5,C 1,C 0,C 18) 179.16 -0.000549 2.05 181.22 + 55. D(C 3,C 2,C 1,H 5) -179.54 0.000444 -1.49 -181.03 + 56. D(C 3,C 2,C 1,C 0) -0.10 0.000222 -0.31 -0.41 + 57. D(H 6,C 2,C 1,H 5) -2.05 -0.000997 2.63 0.58 + 58. D(H 6,C 2,C 1,C 0) 177.39 -0.001219 3.81 181.20 + 59. D(C 4,C 3,C 2,H 6) -177.54 0.001338 -4.77 -182.31 + 60. D(C 4,C 3,C 2,C 1) -0.05 -0.000063 -0.25 -0.29 + 61. D(C 8,C 3,C 2,H 6) 4.79 0.000913 -4.01 0.78 + 62. D(C 8,C 3,C 2,C 1) -177.72 -0.000488 0.51 -177.21 + 63. D(H 7,C 4,C 3,C 2) -179.29 0.000164 -0.12 -179.41 + 64. D(H 7,C 4,C 3,C 8) -1.39 0.000371 -0.31 -1.70 + 65. D(C 18,C 4,C 3,C 2) 0.58 0.000015 0.36 0.94 + 66. D(C 18,C 4,C 3,C 8) 178.48 0.000222 0.18 178.66 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.003336 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -177.72 -0.003766 0.67 -177.04 + 69. D(H 11,C 8,C 3,C 2) -89.27 0.004330 -1.38 -90.64 + 70. D(H 11,C 8,C 3,C 4) 93.02 0.003900 -0.70 92.32 + 71. D(H 10,C 9,C 8,C 3) 68.76 -0.000228 -2.13 66.63 + 72. D(H 10,C 9,C 8,H 11) 172.80 -0.001896 -2.23 170.58 + 73. D(H 12,C 9,C 8,C 3) -141.38 0.002753 -3.45 -144.83 + 74. D(H 12,C 9,C 8,H 11) -37.34 0.001084 -3.55 -40.89 + 75. D(H 14,C 13,C 0,C 1) -178.89 -0.000003 0.37 -178.52 + 76. D(H 14,C 13,C 0,C 18) 1.46 0.000226 -0.60 0.87 + 77. D(C 15,C 13,C 0,C 1) 1.09 -0.000085 0.53 1.62 + 78. D(C 15,C 13,C 0,C 18) -178.56 0.000144 -0.44 -179.00 + 79. D(H 16,C 15,C 13,C 0) -0.21 -0.000189 0.32 0.11 + 80. D(H 16,C 15,C 13,H 14) 179.76 -0.000275 0.50 180.27 + 81. D(H 17,C 15,C 13,C 0) -179.67 0.000325 -0.68 -180.35 + 82. D(H 17,C 15,C 13,H 14) 0.30 0.000239 -0.50 -0.20 + 83. D(C 4,C 18,C 0,C 1) 0.81 0.000271 -0.69 0.12 + 84. D(H 19,C 18,C 4,C 3) 179.60 0.000041 -0.30 179.30 + 85. D(H 19,C 18,C 0,C 1) -179.78 0.000116 -0.36 -180.13 + 86. D(H 19,C 18,C 0,C 13) -0.11 -0.000100 0.56 0.45 + 87. D(C 0,C 18,C 4,C 3) -0.98 -0.000112 0.01 -0.97 + 88. D(C 4,C 18,C 0,C 13) -179.52 0.000055 0.23 -179.29 + 89. D(C 0,C 18,C 4,H 7) 178.89 -0.000261 0.50 179.39 + 90. D(H 19,C 18,C 4,H 7) -0.52 -0.000107 0.19 -0.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 23 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.426591 -1.415968 -0.292855 + C -0.441699 -0.727627 0.554032 + C -0.535963 0.653021 0.521607 + C 0.244352 1.406802 -0.355034 + C 1.129453 0.721041 -1.194366 + H -1.047578 -1.271400 1.257614 + H -1.204820 1.152792 1.207854 + H 1.757283 1.278081 -1.877898 + C 0.278690 2.927196 -0.454141 + C -1.188384 3.741136 1.103227 + H -1.219227 3.741487 2.219886 + H -0.502916 3.175014 -1.212351 + H -1.749714 4.664916 0.826097 + C 0.559504 -2.905449 -0.290454 + H 1.295549 -3.285594 -0.990726 + C -0.107803 -3.757560 0.449280 + H -0.858369 -3.456052 1.165025 + H 0.060559 -4.822545 0.370222 + C 1.208872 -0.657873 -1.168580 + H 1.895622 -1.161419 -1.838440 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.806140 -2.675792 -0.553417 + 1 C 6.0000 0 12.011 -0.834690 -1.375016 1.046969 + 2 C 6.0000 0 12.011 -1.012823 1.234030 0.985695 + 3 C 6.0000 0 12.011 0.461758 2.658471 -0.670916 + 4 C 6.0000 0 12.011 2.134356 1.362570 -2.257025 + 5 H 1.0000 0 1.008 -1.979635 -2.402597 2.376546 + 6 H 1.0000 0 1.008 -2.276781 2.178461 2.282513 + 7 H 1.0000 0 1.008 3.320784 2.415223 -3.548713 + 8 C 6.0000 0 12.011 0.526647 5.531598 -0.858203 + 9 C 6.0000 0 12.011 -2.245721 7.069722 2.084798 + 10 H 1.0000 0 1.008 -2.304006 7.070386 4.194977 + 11 H 1.0000 0 1.008 -0.950374 5.999907 -2.291011 + 12 H 1.0000 0 1.008 -3.306480 8.815414 1.561097 + 13 C 6.0000 0 12.011 1.057309 -5.490503 -0.548878 + 14 H 1.0000 0 1.008 2.448233 -6.208872 -1.872200 + 15 C 6.0000 0 12.011 -0.203719 -7.100760 0.849016 + 16 H 1.0000 0 1.008 -1.622083 -6.530992 2.201578 + 17 H 1.0000 0 1.008 0.114440 -9.113289 0.699619 + 18 C 6.0000 0 12.011 2.284437 -1.243199 -2.208296 + 19 H 1.0000 0 1.008 3.582207 -2.194763 -3.474148 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394617613160 0.00000000 0.00000000 + C 2 1 0 1.384242030838 121.36319180 0.00000000 + C 3 2 1 1.394839299354 121.03960076 359.50086878 + C 4 3 2 1.399339659197 117.77402716 359.67189752 + H 2 1 3 1.076013399134 119.88185183 180.63836869 + H 3 2 1 1.080775717307 119.24128433 181.29458004 + H 5 4 3 1.082441833252 119.56658321 180.71290293 + C 4 3 2 1.524006881972 126.34187782 182.56863504 + C 9 4 3 2.289148784236 107.21986524 0.00000000 + H 10 9 4 1.117084896221 134.25667150 66.58018105 + H 9 4 3 1.116782350982 104.46330505 269.48018343 + H 10 9 4 1.115913002600 116.60057384 215.17414676 + C 1 2 3 1.495401486554 123.09148989 179.99286684 + H 14 1 2 1.084736627648 114.10026752 181.47399862 + C 14 1 2 1.310953138527 127.09107712 1.61620215 + H 16 14 1 1.080068062289 123.10794464 0.11552036 + H 16 14 1 1.081105166240 121.31660356 179.65136482 + C 5 4 3 1.381439569251 120.95282374 1.05908391 + H 19 5 4 1.083464927355 119.26206226 179.29941494 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635445350416 0.00000000 0.00000000 + C 2 1 0 2.615838341347 121.36319180 0.00000000 + C 3 2 1 2.635864276610 121.03960076 359.50086878 + C 4 3 2 2.644368724218 117.77402716 359.67189752 + H 2 1 3 2.033370640793 119.88185183 180.63836869 + H 3 2 1 2.042370117903 119.24128433 181.29458004 + H 5 4 3 2.045518620746 119.56658321 180.71290293 + C 4 3 2 2.879955633138 126.34187782 182.56863504 + C 9 4 3 4.325864282004 107.21986524 0.00000000 + H 10 9 4 2.110984522197 134.25667150 66.58018105 + H 9 4 3 2.110412794552 104.46330505 269.48018343 + H 10 9 4 2.108769964195 116.60057384 215.17414676 + C 1 2 3 2.825899269845 123.09148989 179.99286684 + H 14 1 2 2.049855153688 114.10026752 181.47399862 + C 14 1 2 2.477342406220 127.09107712 1.61620215 + H 16 14 1 2.041032843722 123.10794464 0.11552036 + H 16 14 1 2.042992686161 121.31660356 179.65136482 + C 5 4 3 2.610542456446 120.95282374 1.05908391 + H 19 5 4 2.047451988410 119.26206226 179.29941494 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.694e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4784832953 0.000000000000 0.00315831 0.00018176 0.0142301 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.47866804 -0.0001847419 0.002572 0.002572 0.011194 0.000613 + *** Restarting incremental Fock matrix formation *** + 2 -379.47936087 -0.0006928297 0.003848 0.005338 0.008935 0.000350 + 3 -379.47955649 -0.0001956268 0.002283 0.007851 0.014888 0.000518 + 4 -379.47967012 -0.0001136253 0.000637 0.001920 0.003653 0.000127 + 5 -379.47968132 -0.0000112028 0.000398 0.002953 0.005035 0.000199 + 6 -379.47969077 -0.0000094507 0.000319 0.000540 0.001095 0.000042 + 7 -379.47969195 -0.0000011732 0.000156 0.000479 0.000717 0.000028 + 8 -379.47969236 -0.0000004120 0.000031 0.000060 0.000137 0.000007 + 9 -379.47969239 -0.0000000343 0.000011 0.000028 0.000062 0.000003 + 10 -379.47969240 -0.0000000054 0.000006 0.000025 0.000054 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.47969240 Eh -10326.16740 eV + Last Energy change ... -1.7169e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9076e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.479692399102 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000126814 -0.001723638 -0.000145961 + 2 C : -0.004885954 -0.002634208 0.003767657 + 3 C : -0.002770857 0.000088444 -0.001026400 + 4 C : -0.000486487 -0.000433378 -0.001738390 + 5 C : 0.001420407 0.001452578 0.000482733 + 6 H : 0.003684001 0.002867033 -0.003126914 + 7 H : 0.001038371 0.000496747 0.001377990 + 8 H : 0.000179579 -0.000022117 -0.000149154 + 9 C : 0.026601336 -0.012036846 -0.025405755 + 10 C : -0.017794851 0.013748405 0.021240773 + 11 H : -0.003133610 0.000471363 0.000464098 + 12 H : -0.003478570 0.000031482 0.004533482 + 13 H : -0.001442974 -0.001397119 0.000376561 + 14 C : -0.002104631 -0.003149352 0.002791212 + 15 H : 0.000005790 -0.000058209 0.000016174 + 16 C : 0.002605034 0.003218222 -0.001957640 + 17 H : -0.000106962 0.000018180 -0.000139404 + 18 H : -0.000131256 -0.000315925 -0.000333764 + 19 C : 0.000935743 -0.000682984 -0.000548489 + 20 H : -0.000007295 0.000061323 -0.000478809 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0514447734 +RMS gradient ... 0.0066414917 +MAX gradient ... 0.0266013362 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.796 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.648 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.479692399 Eh +Current gradient norm .... 0.051444773 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000113 +Lowest eigenvalues of augmented Hessian: + -818.229223645 -0.056750320 0.001896316 0.009459661 0.009585187 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.152350019 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0160591021 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0249135300 RMS(Int)= 1.7443704224 + Iter 1: RMS(Cart)= 0.0004453424 RMS(Int)= 0.0003560564 + Iter 2: RMS(Cart)= 0.0000203055 RMS(Int)= 0.0000179786 + Iter 3: RMS(Cart)= 0.0000009832 RMS(Int)= 0.0000008214 + Iter 4: RMS(Cart)= 0.0000000540 RMS(Int)= 0.0000000483 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000903507 RMS(Int)= 0.0001986091 + Iter 1: RMS(Cart)= 0.0000486722 RMS(Int)= 0.0001069926 + Iter 2: RMS(Cart)= 0.0000262202 RMS(Int)= 0.0000576384 + Iter 3: RMS(Cart)= 0.0000141252 RMS(Int)= 0.0000310506 + Iter 4: RMS(Cart)= 0.0000076094 RMS(Int)= 0.0000167275 + Iter 5: RMS(Cart)= 0.0000040993 RMS(Int)= 0.0000090114 + Iter 6: RMS(Cart)= 0.0000022084 RMS(Int)= 0.0000048546 + Iter 7: RMS(Cart)= 0.0000011897 RMS(Int)= 0.0000026152 + Iter 8: RMS(Cart)= 0.0000006409 RMS(Int)= 0.0000014089 + Iter 9: RMS(Cart)= 0.0000003453 RMS(Int)= 0.0000007590 + Iter 10: RMS(Cart)= 0.0000001860 RMS(Int)= 0.0000004089 + Iter 11: RMS(Cart)= 0.0000001002 RMS(Int)= 0.0000002203 + Iter 12: RMS(Cart)= 0.0000000540 RMS(Int)= 0.0000001187 + Iter 13: RMS(Cart)= 0.0000000291 RMS(Int)= 0.0000000639 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002887770 0.0000050000 NO + RMS gradient 0.0038127749 0.0001000000 NO + MAX gradient 0.0339191125 0.0003000000 NO + RMS step 0.0160591021 0.0020000000 NO + MAX step 0.0655293960 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0094 Max(Angles) 0.90 + Max(Dihed) 3.75 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3946 0.001734 -0.0021 1.3925 + 2. B(C 2,C 1) 1.3842 0.000698 -0.0008 1.3835 + 3. B(C 3,C 2) 1.3948 0.001114 0.0006 1.3955 + 4. B(C 4,C 3) 1.3993 0.000816 -0.0011 1.3983 + 5. B(H 5,C 1) 1.0760 -0.005568 0.0054 1.0814 + 6. B(H 6,C 2) 1.0808 0.000462 -0.0016 1.0791 + 7. B(H 7,C 4) 1.0824 0.000187 -0.0009 1.0815 + 8. B(C 8,C 3) 1.5240 0.000754 -0.0004 1.5236 + 9. B(C 9,C 8) 2.2891 0.033919 -0.0094 2.2798 + 10. B(H 10,C 9) 1.1171 0.000551 -0.0008 1.1162 + 11. B(H 11,C 8) 1.1168 -0.000636 0.0006 1.1174 + 12. B(H 12,C 9) 1.1159 -0.000524 0.0008 1.1168 + 13. B(C 13,C 0) 1.4954 0.000310 -0.0003 1.4951 + 14. B(H 14,C 13) 1.0847 0.000014 -0.0008 1.0839 + 15. B(C 15,C 13) 1.3110 -0.004475 0.0050 1.3159 + 16. B(H 16,C 15) 1.0801 -0.000013 -0.0009 1.0792 + 17. B(H 17,C 15) 1.0811 0.000315 -0.0005 1.0806 + 18. B(C 18,C 0) 1.3977 0.001862 -0.0025 1.3952 + 19. B(C 18,C 4) 1.3814 0.001688 -0.0013 1.3801 + 20. B(H 19,C 18) 1.0835 0.000263 -0.0007 1.0828 + 21. A(C 13,C 0,C 18) 119.44 0.000256 -0.02 119.42 + 22. A(C 1,C 0,C 18) 117.47 -0.000218 0.06 117.53 + 23. A(C 1,C 0,C 13) 123.09 -0.000040 0.02 123.11 + 24. A(C 0,C 1,C 2) 121.36 0.000077 0.01 121.37 + 25. A(C 0,C 1,H 5) 119.88 -0.000043 0.02 119.90 + 26. A(C 2,C 1,H 5) 118.75 -0.000039 0.04 118.79 + 27. A(C 1,C 2,H 6) 119.24 0.000223 -0.07 119.17 + 28. A(C 1,C 2,C 3) 121.04 -0.000014 -0.08 120.96 + 29. A(C 3,C 2,H 6) 119.69 -0.000234 -0.07 119.62 + 30. A(C 2,C 3,C 8) 126.34 -0.001390 -0.11 126.23 + 31. A(C 4,C 3,C 8) 115.83 0.000897 0.09 115.92 + 32. A(C 2,C 3,C 4) 117.77 0.000489 -0.03 117.75 + 33. A(C 3,C 4,H 7) 119.57 0.000293 -0.05 119.52 + 34. A(H 7,C 4,C 18) 119.48 0.000007 0.02 119.50 + 35. A(C 3,C 4,C 18) 120.95 -0.000301 0.04 120.99 + 36. A(C 3,C 8,C 9) 107.22 0.000553 -0.67 106.55 + 37. A(C 3,C 8,H 11) 104.46 -0.000547 0.09 104.55 + 38. A(C 9,C 8,H 11) 86.24 -0.005250 -0.90 85.34 + 39. A(H 10,C 9,H 12) 103.54 -0.002412 0.20 103.74 + 40. A(C 8,C 9,H 10) 134.26 0.004094 0.22 134.47 + 41. A(C 8,C 9,H 12) 116.60 -0.000060 0.41 117.01 + 42. A(C 0,C 13,H 14) 114.10 0.000044 -0.03 114.07 + 43. A(C 0,C 13,C 15) 127.09 0.000031 0.01 127.10 + 44. A(H 14,C 13,C 15) 118.81 -0.000075 0.02 118.83 + 45. A(C 13,C 15,H 16) 123.11 0.000016 0.01 123.12 + 46. A(C 13,C 15,H 17) 121.32 -0.000105 0.02 121.33 + 47. A(H 16,C 15,H 17) 115.57 0.000086 -0.03 115.55 + 48. A(C 0,C 18,C 4) 121.39 -0.000036 0.01 121.40 + 49. A(C 0,C 18,H 19) 119.34 0.000253 -0.07 119.28 + 50. A(C 4,C 18,H 19) 119.26 -0.000217 0.04 119.31 + 51. D(C 2,C 1,C 0,C 13) 179.99 -0.000205 0.57 180.56 + 52. D(C 2,C 1,C 0,C 18) 0.59 0.000038 -0.19 0.40 + 53. D(H 5,C 1,C 0,C 13) 0.63 0.000374 -1.01 -0.38 + 54. D(H 5,C 1,C 0,C 18) -178.77 0.000617 -1.77 -180.54 + 55. D(C 3,C 2,C 1,H 5) 178.87 -0.000640 1.64 180.51 + 56. D(C 3,C 2,C 1,C 0) -0.50 -0.000068 0.12 -0.38 + 57. D(H 6,C 2,C 1,H 5) 0.66 0.000298 -1.27 -0.61 + 58. D(H 6,C 2,C 1,C 0) -178.71 0.000870 -2.79 -181.49 + 59. D(C 4,C 3,C 2,H 6) 177.87 -0.000986 3.16 181.03 + 60. D(C 4,C 3,C 2,C 1) -0.33 -0.000052 0.04 -0.29 + 61. D(C 8,C 3,C 2,H 6) 0.77 -0.000905 3.35 4.12 + 62. D(C 8,C 3,C 2,C 1) -177.43 0.000029 0.23 -177.20 + 63. D(H 7,C 4,C 3,C 2) -179.29 0.000038 0.28 -179.01 + 64. D(H 7,C 4,C 3,C 8) -1.88 -0.000100 0.19 -1.69 + 65. D(C 18,C 4,C 3,C 2) 1.06 0.000194 -0.13 0.93 + 66. D(C 18,C 4,C 3,C 8) 178.47 0.000055 -0.21 178.26 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.002570 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -177.15 -0.002482 0.16 -176.99 + 69. D(H 11,C 8,C 3,C 2) -90.52 0.003121 1.20 -89.32 + 70. D(H 11,C 8,C 3,C 4) 92.33 0.003210 1.36 93.69 + 71. D(H 10,C 9,C 8,C 3) 66.58 -0.000195 -3.64 62.94 + 72. D(H 10,C 9,C 8,H 11) 170.57 -0.002354 -3.75 166.81 + 73. D(H 12,C 9,C 8,C 3) -144.83 0.003083 -0.02 -144.84 + 74. D(H 12,C 9,C 8,H 11) -40.84 0.000925 -0.13 -40.97 + 75. D(H 14,C 13,C 0,C 1) -178.53 0.000095 -0.18 -178.71 + 76. D(H 14,C 13,C 0,C 18) 0.87 -0.000155 0.61 1.48 + 77. D(C 15,C 13,C 0,C 1) 1.62 0.000168 -0.34 1.28 + 78. D(C 15,C 13,C 0,C 18) -178.99 -0.000082 0.45 -178.54 + 79. D(H 16,C 15,C 13,C 0) 0.12 0.000110 -0.45 -0.34 + 80. D(H 16,C 15,C 13,H 14) -179.74 0.000186 -0.63 -180.37 + 81. D(H 17,C 15,C 13,C 0) 179.65 -0.000341 0.81 180.47 + 82. D(H 17,C 15,C 13,H 14) -0.20 -0.000265 0.64 0.44 + 83. D(C 4,C 18,C 0,C 1) 0.15 0.000107 0.08 0.23 + 84. D(H 19,C 18,C 4,C 3) 179.30 -0.000187 0.31 179.61 + 85. D(H 19,C 18,C 0,C 1) 179.86 0.000071 -0.18 179.68 + 86. D(H 19,C 18,C 0,C 13) 0.43 0.000306 -0.93 -0.50 + 87. D(C 0,C 18,C 4,C 3) -0.99 -0.000222 0.06 -0.93 + 88. D(C 4,C 18,C 0,C 13) -179.28 0.000342 -0.67 -179.95 + 89. D(C 0,C 18,C 4,H 7) 179.36 -0.000068 -0.34 179.02 + 90. D(H 19,C 18,C 4,H 7) -0.35 -0.000033 -0.09 -0.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 24 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.433374 -1.407330 -0.286360 + C -0.432224 -0.717070 0.558476 + C -0.526839 0.662617 0.520712 + C 0.250143 1.412591 -0.362905 + C 1.129805 0.722329 -1.202276 + H -1.058192 -1.262913 1.251078 + H -1.227679 1.161320 1.172347 + H 1.757824 1.275884 -1.887035 + C 0.286372 2.932340 -0.464429 + C -1.169526 3.722090 1.102104 + H -1.224137 3.674435 2.215993 + H -0.514280 3.184127 -1.202070 + H -1.743629 4.644787 0.844848 + C 0.557496 -2.897282 -0.287162 + H 1.290752 -3.279523 -0.987997 + C -0.115049 -3.750231 0.455699 + H -0.856023 -3.445829 1.178840 + H 0.055862 -4.814750 0.383508 + C 1.209794 -0.655066 -1.168613 + H 1.896156 -1.162526 -1.834758 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.818957 -2.659468 -0.541142 + 1 C 6.0000 0 12.011 -0.816785 -1.355066 1.055367 + 2 C 6.0000 0 12.011 -0.995581 1.252165 0.984003 + 3 C 6.0000 0 12.011 0.472701 2.669410 -0.685792 + 4 C 6.0000 0 12.011 2.135022 1.365004 -2.271972 + 5 H 1.0000 0 1.008 -1.999693 -2.386560 2.364194 + 6 H 1.0000 0 1.008 -2.319977 2.194577 2.215414 + 7 H 1.0000 0 1.008 3.321806 2.411070 -3.565980 + 8 C 6.0000 0 12.011 0.541165 5.541319 -0.877644 + 9 C 6.0000 0 12.011 -2.210083 7.033731 2.082675 + 10 H 1.0000 0 1.008 -2.313284 6.943677 4.187619 + 11 H 1.0000 0 1.008 -0.971849 6.017128 -2.271583 + 12 H 1.0000 0 1.008 -3.294981 8.777375 1.596532 + 13 C 6.0000 0 12.011 1.053514 -5.475070 -0.542658 + 14 H 1.0000 0 1.008 2.439169 -6.197400 -1.867043 + 15 C 6.0000 0 12.011 -0.217410 -7.086909 0.861147 + 16 H 1.0000 0 1.008 -1.617650 -6.511672 2.227684 + 17 H 1.0000 0 1.008 0.105563 -9.098560 0.724725 + 18 C 6.0000 0 12.011 2.286179 -1.237895 -2.208359 + 19 H 1.0000 0 1.008 3.583215 -2.196856 -3.467189 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392647104938 0.00000000 0.00000000 + C 2 1 0 1.383442804520 121.34893526 0.00000000 + C 3 2 1 1.395328171829 121.01308192 359.62667533 + C 4 3 2 1.398144953064 117.72115825 359.71529396 + H 2 1 3 1.081423834939 119.87602685 179.05235719 + H 3 2 1 1.079124532994 119.26270869 178.39632133 + H 5 4 3 1.081538816744 119.52163565 181.00968788 + C 4 3 2 1.523566643645 126.26936090 182.78535219 + C 9 4 3 2.279774465863 106.53337353 0.00000000 + H 10 9 4 1.116244094381 134.59962974 62.98431847 + H 9 4 3 1.117387956787 104.57939512 270.64246557 + H 10 9 4 1.116756385582 117.14401580 215.15669313 + C 1 2 3 1.495113756890 123.08348198 180.57805485 + H 14 1 2 1.083947692290 114.07465003 181.29280274 + C 14 1 2 1.315933014365 127.09946869 1.27151598 + H 16 14 1 1.079182978975 123.11709898 359.65853409 + H 16 14 1 1.080566769774 121.33186070 180.46370446 + C 5 4 3 1.380126329377 120.96693460 0.92303596 + H 19 5 4 1.082754405346 119.30651788 179.63454440 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.631721629531 0.00000000 0.00000000 + C 2 1 0 2.614328022488 121.34893526 0.00000000 + C 3 2 1 2.636788111702 121.01308192 359.62667533 + C 4 3 2 2.642111056816 117.72115825 359.71529396 + H 2 1 3 2.043594882730 119.87602685 179.05235719 + H 3 2 1 2.039249831754 119.26270869 178.39632133 + H 5 4 3 2.043812166851 119.52163565 181.00968788 + C 4 3 2 2.879123703266 126.26936090 182.78535219 + C 9 4 3 4.308149387588 106.53337353 0.00000000 + H 10 9 4 2.109395636988 134.59962974 62.98431847 + H 9 4 3 2.111557223670 104.57939512 270.64246557 + H 10 9 4 2.110363727058 117.14401580 215.15669313 + C 1 2 3 2.825355539581 123.08348198 180.57805485 + H 14 1 2 2.048364281924 114.07465003 181.29280274 + C 14 1 2 2.486753007735 127.09946869 1.27151598 + H 16 14 1 2.039360278652 123.11709898 359.65853409 + H 16 14 1 2.041975264289 121.33186070 180.46370446 + C 5 4 3 2.608060792737 120.96693460 0.92303596 + H 19 5 4 2.046109296401 119.30651788 179.63454440 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4791550640 0.000000000000 0.00323941 0.00015036 0.0104099 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.47927053 -0.0001154667 0.001157 0.001157 0.010904 0.000505 + *** Restarting incremental Fock matrix formation *** + 2 -379.47969516 -0.0004246270 0.001904 0.003452 0.005846 0.000284 + 3 -379.47981175 -0.0001165970 0.001464 0.007190 0.011309 0.000499 + 4 -379.47990082 -0.0000890685 0.000556 0.002591 0.003936 0.000178 + 5 -379.47991651 -0.0000156883 0.000354 0.002569 0.004683 0.000202 + 6 -379.47992619 -0.0000096775 0.000253 0.000460 0.000501 0.000029 + 7 -379.47992688 -0.0000006959 0.000114 0.000297 0.000262 0.000014 + 8 -379.47992704 -0.0000001550 0.000024 0.000067 0.000112 0.000005 + 9 -379.47992706 -0.0000000207 0.000007 0.000015 0.000036 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -379.47992706 Eh -10326.17379 eV + Last Energy change ... -1.7827e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3287e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.479927062387 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000312874 0.001191395 -0.000001843 + 2 C : 0.000944393 -0.000525107 0.000321420 + 3 C : -0.000559021 0.000494035 0.003237149 + 4 C : -0.000049904 -0.000454233 -0.003612406 + 5 C : -0.000041986 0.000344839 -0.000415006 + 6 H : -0.000032226 0.000162715 -0.000651280 + 7 H : -0.000186396 -0.000153117 -0.001570554 + 8 H : -0.000034675 -0.000361810 0.000661872 + 9 C : 0.028470606 -0.012997377 -0.025438207 + 10 C : -0.017987643 0.013322692 0.022434600 + 11 H : -0.002959104 -0.000137433 -0.000155901 + 12 H : -0.004648275 0.000373502 0.005148398 + 13 H : -0.001882039 -0.000753435 -0.000250286 + 14 C : 0.002176925 0.001871248 -0.002577527 + 15 H : -0.000316635 0.000463349 0.000517255 + 16 C : -0.003265244 -0.002315156 0.001750359 + 17 H : 0.000830259 -0.000375858 -0.000222284 + 18 H : 0.000208197 0.000187009 0.000477028 + 19 C : -0.000868546 -0.000575331 0.000048497 + 20 H : -0.000111559 0.000238073 0.000298718 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0525366551 +RMS gradient ... 0.0067824530 +MAX gradient ... 0.0284706056 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.799 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.651 sec ( 91.7%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.479927062 Eh +Current gradient norm .... 0.052536655 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.530162714 +Lowest eigenvalues of augmented Hessian: + -0.056901845 0.002026313 0.008981220 0.009582103 0.011375920 +Length of the computed step .... 1.599312626 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.056902 + iter: 1 x= -0.067623 g= 230.187408 f(x)= 2.467801 + iter: 2 x= -0.082823 g= 70.656027 f(x)= 1.073994 + iter: 3 x= -0.102926 g= 22.638549 f(x)= 0.455099 + iter: 4 x= -0.125740 g= 7.948050 f(x)= 0.181330 + iter: 5 x= -0.144403 g= 3.346245 f(x)= 0.062449 + iter: 6 x= -0.152258 g= 1.912959 f(x)= 0.015027 + iter: 7 x= -0.153205 g= 1.554672 f(x)= 0.001472 + iter: 8 x= -0.153216 g= 1.517719 f(x)= 0.000018 + iter: 9 x= -0.153216 g= 1.517274 f(x)= 0.000000 + iter: 10 x= -0.153216 g= 1.517274 f(x)= 0.000000 +The output lambda is .... -0.153216 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0590834425 RMS(Int)= 0.0316120075 + Iter 1: RMS(Cart)= 0.0003649261 RMS(Int)= 0.0002634969 + Iter 2: RMS(Cart)= 0.0000151970 RMS(Int)= 0.0000085452 + Iter 3: RMS(Cart)= 0.0000009003 RMS(Int)= 0.0000004414 + Iter 4: RMS(Cart)= 0.0000000550 RMS(Int)= 0.0000000188 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000978123 RMS(Int)= 0.0002051072 + Iter 1: RMS(Cart)= 0.0000506367 RMS(Int)= 0.0001061809 + Iter 2: RMS(Cart)= 0.0000262139 RMS(Int)= 0.0000549679 + Iter 3: RMS(Cart)= 0.0000135704 RMS(Int)= 0.0000284557 + Iter 4: RMS(Cart)= 0.0000070251 RMS(Int)= 0.0000147309 + Iter 5: RMS(Cart)= 0.0000036368 RMS(Int)= 0.0000076258 + Iter 6: RMS(Cart)= 0.0000018827 RMS(Int)= 0.0000039477 + Iter 7: RMS(Cart)= 0.0000009746 RMS(Int)= 0.0000020436 + Iter 8: RMS(Cart)= 0.0000005045 RMS(Int)= 0.0000010579 + Iter 9: RMS(Cart)= 0.0000002612 RMS(Int)= 0.0000005477 + Iter 10: RMS(Cart)= 0.0000001352 RMS(Int)= 0.0000002835 + Iter 11: RMS(Cart)= 0.0000000700 RMS(Int)= 0.0000001468 + Iter 12: RMS(Cart)= 0.0000000362 RMS(Int)= 0.0000000760 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002346633 0.0000050000 NO + RMS gradient 0.0037932086 0.0001000000 NO + MAX gradient 0.0340221434 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2859198754 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1513 Max(Angles) 2.27 + Max(Dihed) 2.54 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3926 -0.000745 -0.0012 1.3915 + 2. B(C 2,C 1) 1.3834 -0.000225 0.0004 1.3839 + 3. B(C 3,C 2) 1.3953 0.000853 -0.0028 1.3925 + 4. B(C 4,C 3) 1.3981 -0.000601 0.0010 1.3992 + 5. B(H 5,C 1) 1.0814 -0.000481 0.0065 1.0880 + 6. B(H 6,C 2) 1.0791 -0.000898 0.0016 1.0807 + 7. B(H 7,C 4) 1.0815 -0.000624 0.0002 1.0818 + 8. B(C 8,C 3) 1.5236 -0.000284 0.0007 1.5243 + 9. B(C 9,C 8) 2.2798 0.034022 -0.1513 2.1285 + 10. B(H 10,C 9) 1.1162 -0.000005 -0.0005 1.1158 + 11. B(H 11,C 8) 1.1174 0.000016 -0.0008 1.1166 + 12. B(H 12,C 9) 1.1168 0.000403 -0.0021 1.1147 + 13. B(C 13,C 0) 1.4951 0.000138 -0.0006 1.4946 + 14. B(H 14,C 13) 1.0839 -0.000712 0.0004 1.0844 + 15. B(C 15,C 13) 1.3159 0.003893 -0.0012 1.3147 + 16. B(H 16,C 15) 1.0792 -0.000825 0.0005 1.0797 + 17. B(H 17,C 15) 1.0806 -0.000183 -0.0001 1.0805 + 18. B(C 18,C 0) 1.3954 -0.000643 0.0003 1.3957 + 19. B(C 18,C 4) 1.3801 -0.000104 -0.0014 1.3787 + 20. B(H 19,C 18) 1.0828 -0.000366 0.0001 1.0828 + 21. A(C 13,C 0,C 18) 119.39 -0.000053 -0.02 119.37 + 22. A(C 1,C 0,C 18) 117.53 0.000394 -0.06 117.47 + 23. A(C 1,C 0,C 13) 123.08 -0.000341 0.08 123.16 + 24. A(C 0,C 1,C 2) 121.35 -0.000067 0.05 121.39 + 25. A(C 0,C 1,H 5) 119.88 -0.000033 -0.02 119.85 + 26. A(C 2,C 1,H 5) 118.77 0.000094 -0.02 118.75 + 27. A(C 1,C 2,H 6) 119.26 0.000645 -0.12 119.14 + 28. A(C 1,C 2,C 3) 121.01 -0.000473 0.12 121.14 + 29. A(C 3,C 2,H 6) 119.71 -0.000185 0.03 119.75 + 30. A(C 2,C 3,C 8) 126.27 -0.002363 0.77 127.04 + 31. A(C 4,C 3,C 8) 115.94 0.001931 -0.43 115.52 + 32. A(C 2,C 3,C 4) 117.72 0.000427 -0.16 117.56 + 33. A(C 3,C 4,H 7) 119.52 0.000334 -0.09 119.43 + 34. A(H 7,C 4,C 18) 119.51 0.000176 -0.02 119.49 + 35. A(C 3,C 4,C 18) 120.97 -0.000510 0.11 121.07 + 36. A(C 3,C 8,C 9) 106.53 -0.000551 -0.15 106.38 + 37. A(C 3,C 8,H 11) 104.58 -0.000335 -0.05 104.53 + 38. A(C 9,C 8,H 11) 85.29 -0.006416 2.27 87.56 + 39. A(H 10,C 9,H 12) 103.89 -0.001802 1.04 104.92 + 40. A(C 8,C 9,H 10) 134.60 0.003522 -1.79 132.81 + 41. A(C 8,C 9,H 12) 117.14 -0.000305 -0.07 117.08 + 42. A(C 0,C 13,H 14) 114.07 -0.000263 0.06 114.14 + 43. A(C 0,C 13,C 15) 127.10 0.000083 0.01 127.11 + 44. A(H 14,C 13,C 15) 118.83 0.000181 -0.07 118.76 + 45. A(C 13,C 15,H 16) 123.12 0.000123 -0.06 123.05 + 46. A(C 13,C 15,H 17) 121.33 0.000098 0.00 121.34 + 47. A(H 16,C 15,H 17) 115.55 -0.000229 0.06 115.60 + 48. A(C 0,C 18,C 4) 121.41 0.000227 -0.05 121.36 + 49. A(C 0,C 18,H 19) 119.28 -0.000048 -0.04 119.24 + 50. A(C 4,C 18,H 19) 119.31 -0.000180 0.07 119.38 + 51. D(C 2,C 1,C 0,C 13) -179.42 0.000177 -0.08 -179.50 + 52. D(C 2,C 1,C 0,C 18) 0.39 0.000050 0.00 0.40 + 53. D(H 5,C 1,C 0,C 13) -0.37 -0.000262 0.09 -0.28 + 54. D(H 5,C 1,C 0,C 18) 179.44 -0.000389 0.17 179.61 + 55. D(C 3,C 2,C 1,H 5) -179.44 0.000449 -0.08 -179.52 + 56. D(C 3,C 2,C 1,C 0) -0.37 0.000014 0.09 -0.28 + 57. D(H 6,C 2,C 1,H 5) -0.67 -0.000272 0.16 -0.51 + 58. D(H 6,C 2,C 1,C 0) 178.40 -0.000707 0.33 178.73 + 59. D(C 4,C 3,C 2,H 6) -179.05 0.000597 -0.46 -179.51 + 60. D(C 4,C 3,C 2,C 1) -0.28 -0.000117 -0.20 -0.48 + 61. D(C 8,C 3,C 2,H 6) 4.02 0.000641 0.14 4.16 + 62. D(C 8,C 3,C 2,C 1) -177.21 -0.000073 0.40 -176.81 + 63. D(H 7,C 4,C 3,C 2) -178.99 0.000284 0.09 -178.90 + 64. D(H 7,C 4,C 3,C 8) -1.74 0.000117 -0.35 -2.09 + 65. D(C 18,C 4,C 3,C 2) 0.92 0.000152 0.18 1.10 + 66. D(C 18,C 4,C 3,C 8) 178.17 -0.000016 -0.26 177.91 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.003283 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.98 -0.003202 0.49 -176.48 + 69. D(H 11,C 8,C 3,C 2) -89.36 0.003850 -2.54 -91.89 + 70. D(H 11,C 8,C 3,C 4) 93.66 0.003930 -2.04 91.62 + 71. D(H 10,C 9,C 8,C 3) 62.98 -0.000452 0.16 63.14 + 72. D(H 10,C 9,C 8,H 11) 166.81 -0.002627 1.23 168.05 + 73. D(H 12,C 9,C 8,C 3) -144.84 0.003138 -1.55 -146.39 + 74. D(H 12,C 9,C 8,H 11) -41.01 0.000963 -0.47 -41.48 + 75. D(H 14,C 13,C 0,C 1) -178.71 0.000062 -0.00 -178.71 + 76. D(H 14,C 13,C 0,C 18) 1.48 0.000190 -0.08 1.40 + 77. D(C 15,C 13,C 0,C 1) 1.27 -0.000075 0.03 1.30 + 78. D(C 15,C 13,C 0,C 18) -178.54 0.000053 -0.05 -178.59 + 79. D(H 16,C 15,C 13,C 0) -0.34 -0.000279 0.09 -0.25 + 80. D(H 16,C 15,C 13,H 14) 179.64 -0.000422 0.13 179.77 + 81. D(H 17,C 15,C 13,C 0) -179.54 0.000503 -0.14 -179.68 + 82. D(H 17,C 15,C 13,H 14) 0.44 0.000360 -0.10 0.34 + 83. D(C 4,C 18,C 0,C 1) 0.25 -0.000007 -0.11 0.14 + 84. D(H 19,C 18,C 4,C 3) 179.63 0.000015 -0.09 179.54 + 85. D(H 19,C 18,C 0,C 1) 179.69 -0.000116 -0.07 179.62 + 86. D(H 19,C 18,C 0,C 13) -0.49 -0.000238 0.01 -0.48 + 87. D(C 0,C 18,C 4,C 3) -0.92 -0.000093 -0.04 -0.96 + 88. D(C 4,C 18,C 0,C 13) -179.93 -0.000129 -0.03 -179.95 + 89. D(C 0,C 18,C 4,H 7) 178.99 -0.000225 0.05 179.04 + 90. D(H 19,C 18,C 4,H 7) -0.45 -0.000117 -0.01 -0.46 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 25 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.422788 -1.397048 -0.275893 + C -0.451671 -0.719891 0.568299 + C -0.559088 0.659401 0.538341 + C 0.210276 1.422790 -0.336073 + C 1.101690 0.744042 -1.174381 + H -1.077468 -1.278678 1.260970 + H -1.265197 1.146408 1.195695 + H 1.727252 1.308299 -1.852971 + C 0.247996 2.943445 -0.434577 + C -1.110828 3.673996 1.031809 + H -1.133461 3.607073 2.145355 + H -0.518901 3.197659 -1.205245 + H -1.666101 4.609408 0.788483 + C 0.562440 -2.885029 -0.285433 + H 1.302274 -3.256501 -0.985795 + C -0.103676 -3.748929 0.448377 + H -0.852114 -3.455787 1.169218 + H 0.077115 -4.811195 0.368670 + C 1.196099 -0.631253 -1.149532 + H 1.890575 -1.128211 -1.815316 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.798953 -2.640038 -0.521363 + 1 C 6.0000 0 12.011 -0.853535 -1.360396 1.073929 + 2 C 6.0000 0 12.011 -1.056523 1.246088 1.017318 + 3 C 6.0000 0 12.011 0.397364 2.688683 -0.635085 + 4 C 6.0000 0 12.011 2.081892 1.406036 -2.219258 + 5 H 1.0000 0 1.008 -2.036119 -2.416351 2.382888 + 6 H 1.0000 0 1.008 -2.390876 2.166397 2.259536 + 7 H 1.0000 0 1.008 3.264034 2.472327 -3.501607 + 8 C 6.0000 0 12.011 0.468644 5.562304 -0.821232 + 9 C 6.0000 0 12.011 -2.099161 6.942846 1.949836 + 10 H 1.0000 0 1.008 -2.141931 6.816380 4.054133 + 11 H 1.0000 0 1.008 -0.980580 6.042700 -2.277583 + 12 H 1.0000 0 1.008 -3.148474 8.710518 1.490017 + 13 C 6.0000 0 12.011 1.062857 -5.451915 -0.539391 + 14 H 1.0000 0 1.008 2.460942 -6.153895 -1.862883 + 15 C 6.0000 0 12.011 -0.195919 -7.084449 0.847309 + 16 H 1.0000 0 1.008 -1.610262 -6.530491 2.209502 + 17 H 1.0000 0 1.008 0.145725 -9.091840 0.696685 + 18 C 6.0000 0 12.011 2.260300 -1.192896 -2.172302 + 19 H 1.0000 0 1.008 3.572669 -2.132010 -3.430451 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391359352298 0.00000000 0.00000000 + C 2 1 0 1.383792707528 121.38296878 0.00000000 + C 3 2 1 1.392581090054 121.13841324 359.71896757 + C 4 3 2 1.399313081999 117.53022872 359.52431366 + H 2 1 3 1.087960659616 119.85684782 179.20187577 + H 3 2 1 1.080684606121 119.12598381 178.72425422 + H 5 4 3 1.081757500267 119.41845936 181.10362856 + C 4 3 2 1.524308914356 126.94989921 183.13550105 + C 9 4 3 2.128472349632 106.38478835 0.00000000 + H 10 9 4 1.115785038090 132.83732068 63.25204327 + H 9 4 3 1.116550150113 104.75817566 268.10058324 + H 10 9 4 1.114688537074 117.10695194 213.71105704 + C 1 2 3 1.494550745681 123.17156298 180.53728095 + H 14 1 2 1.084367694853 114.13819501 181.29072746 + C 14 1 2 1.314728151752 127.10663870 1.30767517 + H 16 14 1 1.079677642225 123.05566333 359.74813157 + H 16 14 1 1.080484760637 121.33656308 180.32356011 + C 5 4 3 1.378755621461 121.10876042 1.08548203 + H 19 5 4 1.082834990028 119.38163888 179.57690851 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629288129713 0.00000000 0.00000000 + C 2 1 0 2.614989243346 121.38296878 0.00000000 + C 3 2 1 2.631596879479 121.13841324 359.71896757 + C 4 3 2 2.644318500591 117.53022872 359.52431366 + H 2 1 3 2.055947691154 119.85684782 179.20187577 + H 3 2 1 2.042197942712 119.12598381 178.72425422 + H 5 4 3 2.044225418820 119.41845936 181.10362856 + C 4 3 2 2.880526391628 126.94989921 183.13550105 + C 9 4 3 4.022229824429 106.38478835 0.00000000 + H 10 9 4 2.108528146316 132.83732068 63.25204327 + H 9 4 3 2.109973998503 104.75817566 268.10058324 + H 10 9 4 2.106456059691 117.10695194 213.71105704 + C 1 2 3 2.824291602586 123.17156298 180.53728095 + H 14 1 2 2.049157971743 114.13819501 181.29072746 + C 14 1 2 2.484476147368 127.10663870 1.30767517 + H 16 14 1 2.040295056723 123.05566333 359.74813157 + H 16 14 1 2.041820289479 121.33656308 180.32356011 + C 5 4 3 2.605470530166 121.10876042 1.08548203 + H 19 5 4 2.046261579380 119.38163888 179.57690851 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4895323491 0.000000000000 0.00720048 0.00038303 0.0184707 0.7000 + 1 -379.4901678853 -0.000635536254 0.00815505 0.00040816 0.0168960 0.7000 + ***Turning on DIIS*** + 2 -379.4907831970 -0.000615311663 0.02569980 0.00122985 0.0151225 0.0000 + 3 -379.4870037674 0.003779429606 0.01975411 0.00086792 0.0096782 0.0000 + 4 -379.4910720542 -0.004068286815 0.01152293 0.00049181 0.0056701 0.0000 + 5 -379.4944261167 -0.003354062470 0.00735658 0.00031643 0.0033305 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.49565998 -0.0012338601 0.002382 0.002382 0.004522 0.000213 + *** Restarting incremental Fock matrix formation *** + 7 -379.49394296 0.0017170189 0.000765 0.002136 0.002019 0.000104 + 8 -379.49395336 -0.0000104019 0.000423 0.004318 0.004567 0.000253 + 9 -379.49396570 -0.0000123396 0.000197 0.000618 0.001066 0.000048 + 10 -379.49396697 -0.0000012710 0.000140 0.000619 0.001044 0.000043 + 11 -379.49396753 -0.0000005631 0.000033 0.000137 0.000179 0.000008 + 12 -379.49396757 -0.0000000405 0.000020 0.000052 0.000092 0.000005 + 13 -379.49396758 -0.0000000109 0.000006 0.000016 0.000020 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -379.49396759 Eh -10326.55585 eV + Last Energy change ... -1.2930e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6608e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.493967586143 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000288767 0.001219799 -0.000118897 + 2 C : 0.004574891 0.003280658 -0.003983371 + 3 C : 0.001529698 0.000257892 0.000415071 + 4 C : -0.005709270 -0.002236269 -0.001456011 + 5 C : 0.000286164 0.000892964 0.000575846 + 6 H : -0.003350005 -0.002964165 0.003182473 + 7 H : -0.000667984 0.000748283 -0.000412678 + 8 H : 0.000077457 -0.000333631 0.000444964 + 9 C : 0.052825989 -0.021005762 -0.044557741 + 10 C : -0.031723073 0.019816555 0.036376402 + 11 H : -0.004723577 0.000626879 0.001770796 + 12 H : -0.008567752 0.000489884 0.006698619 + 13 H : -0.003178694 -0.000853700 0.000275272 + 14 C : 0.001013337 0.001409460 -0.001274491 + 15 H : -0.000145691 0.000101686 0.000310449 + 16 C : -0.001669658 -0.001401492 0.000534343 + 17 H : 0.000450585 -0.000039440 -0.000020997 + 18 H : 0.000184880 0.000242917 0.000293077 + 19 C : -0.001378566 -0.000409563 0.000742466 + 20 H : -0.000117499 0.000157046 0.000204408 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0907300698 +RMS gradient ... 0.0117132016 +MAX gradient ... 0.0528259889 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.824 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.675 sec ( 91.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.493967586 Eh +Current gradient norm .... 0.090730070 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000005 +Lowest eigenvalues of augmented Hessian: + -41157.745886613 -0.116734927 0.002020371 0.008978246 0.009581833 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.309221176 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0411280253 RMS(Int)= 1.7476140927 + Iter 1: RMS(Cart)= 0.0026943886 RMS(Int)= 0.0020299032 + Iter 2: RMS(Cart)= 0.0003678378 RMS(Int)= 0.0002656811 + Iter 3: RMS(Cart)= 0.0000505950 RMS(Int)= 0.0000392404 + Iter 4: RMS(Cart)= 0.0000072329 RMS(Int)= 0.0000053751 + Iter 5: RMS(Cart)= 0.0000010387 RMS(Int)= 0.0000008233 + Iter 6: RMS(Cart)= 0.0000001471 RMS(Int)= 0.0000001109 + Iter 7: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000179 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000514535 RMS(Int)= 0.0001167386 + Iter 1: RMS(Cart)= 0.0000277113 RMS(Int)= 0.0000628714 + Iter 2: RMS(Cart)= 0.0000149244 RMS(Int)= 0.0000338603 + Iter 3: RMS(Cart)= 0.0000080377 RMS(Int)= 0.0000182359 + Iter 4: RMS(Cart)= 0.0000043288 RMS(Int)= 0.0000098211 + Iter 5: RMS(Cart)= 0.0000023313 RMS(Int)= 0.0000052893 + Iter 6: RMS(Cart)= 0.0000012556 RMS(Int)= 0.0000028486 + Iter 7: RMS(Cart)= 0.0000006762 RMS(Int)= 0.0000015341 + Iter 8: RMS(Cart)= 0.0000003642 RMS(Int)= 0.0000008262 + Iter 9: RMS(Cart)= 0.0000001961 RMS(Int)= 0.0000004450 + Iter 10: RMS(Cart)= 0.0000001056 RMS(Int)= 0.0000002396 + Iter 11: RMS(Cart)= 0.0000000569 RMS(Int)= 0.0000001291 + Iter 12: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000695 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0140405238 0.0000050000 NO + RMS gradient 0.0064760075 0.0001000000 NO + MAX gradient 0.0584914560 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1636418440 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0036 Max(Angles) 0.38 + Max(Dihed) 9.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3914 -0.001179 0.0017 1.3931 + 2. B(C 2,C 1) 1.3838 -0.000907 0.0005 1.3843 + 3. B(C 3,C 2) 1.3926 -0.001891 0.0022 1.3947 + 4. B(C 4,C 3) 1.3993 -0.001366 0.0001 1.3994 + 5. B(H 5,C 1) 1.0880 0.005476 -0.0028 1.0851 + 6. B(H 6,C 2) 1.0807 0.000523 -0.0026 1.0781 + 7. B(H 7,C 4) 1.0818 -0.000408 0.0006 1.0823 + 8. B(C 8,C 3) 1.5243 -0.000846 -0.0024 1.5219 + 9. B(C 9,C 8) 2.1285 0.058491 -0.0036 2.1248 + 10. B(H 10,C 9) 1.1158 0.001825 -0.0013 1.1144 + 11. B(H 11,C 8) 1.1166 0.001373 0.0000 1.1166 + 12. B(H 12,C 9) 1.1147 0.000807 0.0013 1.1159 + 13. B(C 13,C 0) 1.4946 -0.000326 0.0006 1.4952 + 14. B(H 14,C 13) 1.0844 -0.000335 0.0005 1.0849 + 15. B(C 15,C 13) 1.3147 0.001761 -0.0004 1.3143 + 16. B(H 16,C 15) 1.0797 -0.000337 0.0006 1.0802 + 17. B(H 17,C 15) 1.0805 -0.000230 0.0003 1.0808 + 18. B(C 18,C 0) 1.3956 -0.001571 0.0007 1.3963 + 19. B(C 18,C 4) 1.3788 -0.000697 0.0008 1.3796 + 20. B(H 19,C 18) 1.0828 -0.000273 0.0004 1.0832 + 21. A(C 13,C 0,C 18) 119.38 -0.000064 -0.02 119.35 + 22. A(C 1,C 0,C 18) 117.45 0.000178 0.06 117.51 + 23. A(C 1,C 0,C 13) 123.17 -0.000114 -0.05 123.12 + 24. A(C 0,C 1,C 2) 121.38 -0.000020 0.03 121.42 + 25. A(C 0,C 1,H 5) 119.86 -0.000146 0.00 119.86 + 26. A(C 2,C 1,H 5) 118.76 0.000163 -0.03 118.72 + 27. A(C 1,C 2,H 6) 119.13 0.000896 0.17 119.30 + 28. A(C 1,C 2,C 3) 121.14 -0.000492 -0.00 121.13 + 29. A(C 3,C 2,H 6) 119.73 -0.000411 0.14 119.87 + 30. A(C 2,C 3,C 8) 126.95 -0.001592 -0.34 126.61 + 31. A(C 4,C 3,C 8) 115.43 0.000604 0.13 115.57 + 32. A(C 2,C 3,C 4) 117.53 0.000964 0.24 117.77 + 33. A(C 3,C 4,H 7) 119.42 0.000532 -0.02 119.40 + 34. A(H 7,C 4,C 18) 119.47 0.000191 0.02 119.49 + 35. A(C 3,C 4,C 18) 121.11 -0.000723 -0.03 121.08 + 36. A(C 3,C 8,C 9) 106.38 -0.006843 -0.15 106.24 + 37. A(C 3,C 8,H 11) 104.76 -0.000963 0.13 104.89 + 38. A(C 9,C 8,H 11) 87.64 -0.009004 -0.10 87.54 + 39. A(H 10,C 9,H 12) 104.96 -0.003737 -0.27 104.69 + 40. A(C 8,C 9,H 10) 132.84 0.005900 -0.38 132.45 + 41. A(C 8,C 9,H 12) 117.11 0.000222 -0.13 116.98 + 42. A(C 0,C 13,H 14) 114.14 0.000049 -0.03 114.10 + 43. A(C 0,C 13,C 15) 127.11 -0.000053 -0.00 127.11 + 44. A(H 14,C 13,C 15) 118.76 0.000004 0.04 118.79 + 45. A(C 13,C 15,H 16) 123.06 -0.000074 0.03 123.09 + 46. A(C 13,C 15,H 17) 121.34 0.000070 -0.01 121.33 + 47. A(H 16,C 15,H 17) 115.61 -0.000001 -0.03 115.58 + 48. A(C 0,C 18,C 4) 121.38 0.000089 -0.01 121.37 + 49. A(C 0,C 18,H 19) 119.24 -0.000015 0.01 119.25 + 50. A(C 4,C 18,H 19) 119.38 -0.000075 0.02 119.40 + 51. D(C 2,C 1,C 0,C 13) -179.46 0.000142 0.23 -179.24 + 52. D(C 2,C 1,C 0,C 18) 0.43 0.000095 0.21 0.64 + 53. D(H 5,C 1,C 0,C 13) -0.26 -0.000163 0.40 0.14 + 54. D(H 5,C 1,C 0,C 18) 179.64 -0.000210 0.38 180.01 + 55. D(C 3,C 2,C 1,H 5) -179.49 0.000368 -1.18 -180.67 + 56. D(C 3,C 2,C 1,C 0) -0.28 0.000063 -1.01 -1.30 + 57. D(H 6,C 2,C 1,H 5) -0.49 -0.000088 0.76 0.27 + 58. D(H 6,C 2,C 1,C 0) 178.72 -0.000392 0.93 179.65 + 59. D(C 4,C 3,C 2,H 6) -179.48 0.000163 -1.08 -180.56 + 60. D(C 4,C 3,C 2,C 1) -0.48 -0.000282 1.15 0.67 + 61. D(C 8,C 3,C 2,H 6) 4.14 0.000612 -1.49 2.65 + 62. D(C 8,C 3,C 2,C 1) -176.86 0.000167 0.74 -176.12 + 63. D(H 7,C 4,C 3,C 2) -178.90 0.000379 -1.28 -180.18 + 64. D(H 7,C 4,C 3,C 8) -2.09 -0.000101 -1.11 -3.20 + 65. D(C 18,C 4,C 3,C 2) 1.09 0.000339 -0.59 0.50 + 66. D(C 18,C 4,C 3,C 8) 177.89 -0.000141 -0.41 177.48 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.005629 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.45 -0.005202 -0.39 -176.84 + 69. D(H 11,C 8,C 3,C 2) -91.90 0.006235 0.06 -91.84 + 70. D(H 11,C 8,C 3,C 4) 91.65 0.006662 -0.33 91.32 + 71. D(H 10,C 9,C 8,C 3) 63.25 -0.000097 9.24 72.49 + 72. D(H 10,C 9,C 8,H 11) 167.95 -0.003978 9.38 177.32 + 73. D(H 12,C 9,C 8,C 3) -146.29 0.005077 7.04 -139.25 + 74. D(H 12,C 9,C 8,H 11) -41.60 0.001197 7.17 -34.42 + 75. D(H 14,C 13,C 0,C 1) -178.71 0.000068 -0.52 -179.22 + 76. D(H 14,C 13,C 0,C 18) 1.40 0.000116 -0.50 0.90 + 77. D(C 15,C 13,C 0,C 1) 1.31 -0.000026 -0.09 1.22 + 78. D(C 15,C 13,C 0,C 18) -178.59 0.000021 -0.07 -178.65 + 79. D(H 16,C 15,C 13,C 0) -0.25 -0.000208 0.81 0.56 + 80. D(H 16,C 15,C 13,H 14) 179.77 -0.000306 1.30 181.06 + 81. D(H 17,C 15,C 13,C 0) -179.68 0.000358 -1.35 -181.02 + 82. D(H 17,C 15,C 13,H 14) 0.34 0.000259 -0.86 -0.52 + 83. D(C 4,C 18,C 0,C 1) 0.18 -0.000031 0.23 0.41 + 84. D(H 19,C 18,C 4,C 3) 179.58 -0.000077 -0.36 179.22 + 85. D(H 19,C 18,C 0,C 1) 179.64 -0.000136 0.59 180.24 + 86. D(H 19,C 18,C 0,C 13) -0.45 -0.000181 0.58 0.13 + 87. D(C 0,C 18,C 4,C 3) -0.96 -0.000182 -0.00 -0.96 + 88. D(C 4,C 18,C 0,C 13) -179.92 -0.000076 0.22 -179.70 + 89. D(C 0,C 18,C 4,H 7) 179.02 -0.000222 0.69 179.72 + 90. D(H 19,C 18,C 4,H 7) -0.44 -0.000118 0.34 -0.10 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 26 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.423548 -1.396777 -0.275428 + C -0.453904 -0.719200 0.568314 + C -0.566063 0.660130 0.534521 + C 0.217487 1.423076 -0.330852 + C 1.107953 0.745156 -1.170770 + H -1.073680 -1.276122 1.263472 + H -1.258566 1.148380 1.201095 + H 1.726608 1.309582 -1.856445 + C 0.259648 2.941976 -0.416794 + C -1.110051 3.658032 1.041321 + H -1.073413 3.692828 2.154636 + H -0.499695 3.207002 -1.191337 + H -1.749031 4.526032 0.752175 + C 0.563530 -2.885338 -0.283731 + H 1.298948 -3.257253 -0.989293 + C -0.102746 -3.748490 0.450057 + H -0.861263 -3.456118 1.161444 + H 0.063293 -4.812262 0.355914 + C 1.199105 -0.631252 -1.148640 + H 1.888291 -1.129381 -1.819661 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.800390 -2.639526 -0.520483 + 1 C 6.0000 0 12.011 -0.857755 -1.359091 1.073958 + 2 C 6.0000 0 12.011 -1.069704 1.247465 1.010098 + 3 C 6.0000 0 12.011 0.410991 2.689225 -0.625220 + 4 C 6.0000 0 12.011 2.093728 1.408141 -2.212435 + 5 H 1.0000 0 1.008 -2.028961 -2.411522 2.387616 + 6 H 1.0000 0 1.008 -2.378345 2.170123 2.269741 + 7 H 1.0000 0 1.008 3.262817 2.474751 -3.508172 + 8 C 6.0000 0 12.011 0.490664 5.559529 -0.787626 + 9 C 6.0000 0 12.011 -2.097692 6.912678 1.967812 + 10 H 1.0000 0 1.008 -2.028456 6.978433 4.071671 + 11 H 1.0000 0 1.008 -0.944287 6.060355 -2.251300 + 12 H 1.0000 0 1.008 -3.305189 8.552960 1.421404 + 13 C 6.0000 0 12.011 1.064918 -5.452499 -0.536175 + 14 H 1.0000 0 1.008 2.454657 -6.155316 -1.869492 + 15 C 6.0000 0 12.011 -0.194162 -7.083619 0.850485 + 16 H 1.0000 0 1.008 -1.627550 -6.531117 2.194811 + 17 H 1.0000 0 1.008 0.119607 -9.093857 0.672580 + 18 C 6.0000 0 12.011 2.265980 -1.192893 -2.170615 + 19 H 1.0000 0 1.008 3.568352 -2.134220 -3.438662 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393173603568 0.00000000 0.00000000 + C 2 1 0 1.384295519606 121.38965646 0.00000000 + C 3 2 1 1.394599503831 120.97978327 358.74637499 + C 4 3 2 1.399274290684 117.70813342 0.65529232 + H 2 1 3 1.085139938685 119.87342807 179.40141695 + H 3 2 1 1.078086024400 119.22310649 179.81460210 + H 5 4 3 1.082340015017 119.43028164 179.74688219 + C 4 3 2 1.521913400215 126.62632343 183.87564530 + C 9 4 3 2.124831934575 106.24337604 0.00000000 + H 10 9 4 1.114460299846 132.44252772 72.49501964 + H 9 4 3 1.116583171772 104.90490887 268.17172372 + H 10 9 4 1.115941450928 116.96314682 220.75458163 + C 1 2 3 1.495152091243 123.13004335 180.78687214 + H 14 1 2 1.084885595434 114.10316473 180.78479291 + C 14 1 2 1.314306019468 127.10501387 1.25013729 + H 16 14 1 1.080231145495 123.08545808 0.56711471 + H 16 14 1 1.080760303603 121.32530404 178.98719656 + C 5 4 3 1.379600424999 121.04935379 0.45247671 + H 19 5 4 1.083226317300 119.39924005 179.19840716 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.632716567751 0.00000000 0.00000000 + C 2 1 0 2.615939420470 121.38965646 0.00000000 + C 3 2 1 2.635411128744 120.97978327 358.74637499 + C 4 3 2 2.644245195631 117.70813342 0.65529232 + H 2 1 3 2.050617301095 119.87342807 179.40141695 + H 3 2 1 2.037287334924 119.22310649 179.81460210 + H 5 4 3 2.045326212166 119.43028164 179.74688219 + C 4 3 2 2.875999525951 126.62632343 183.87564530 + C 9 4 3 4.015350436956 106.24337604 0.00000000 + H 10 9 4 2.106024753838 132.44252772 72.49501964 + H 9 4 3 2.110036400394 104.90490887 268.17172372 + H 10 9 4 2.108823723745 116.96314682 220.75458163 + C 1 2 3 2.825427981009 123.13004335 180.78687214 + H 14 1 2 2.050136662007 114.10316473 180.78479291 + C 14 1 2 2.483678432958 127.10501387 1.25013729 + H 16 14 1 2.041341026317 123.08545808 0.56711471 + H 16 14 1 2.042340990223 121.32530404 178.98719656 + C 5 4 3 2.607066977490 121.04935379 0.45247671 + H 19 5 4 2.047001080753 119.39924005 179.19840716 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.691e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4908153551 0.000000000000 0.00728897 0.00026466 0.0249081 0.7000 + 1 -379.4912851208 -0.000469765696 0.00743225 0.00027294 0.0218082 0.7000 + ***Turning on DIIS*** + 2 -379.4917394347 -0.000454313910 0.02160742 0.00080104 0.0186463 0.0000 + 3 -379.4945550151 -0.002815580412 0.01550781 0.00061722 0.0106662 0.0000 + 4 -379.4944404177 0.000114597406 0.00608865 0.00026635 0.0044511 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -379.49434999 0.0000904259 0.002740 0.002740 0.002499 0.000107 + *** Restarting incremental Fock matrix formation *** + 6 -379.49400247 0.0003475267 0.000410 0.000573 0.000754 0.000031 + 7 -379.49400396 -0.0000014970 0.000237 0.000726 0.000863 0.000035 + 8 -379.49400460 -0.0000006394 0.000025 0.000055 0.000081 0.000004 + 9 -379.49400462 -0.0000000165 0.000013 0.000024 0.000061 0.000003 + 10 -379.49400462 -0.0000000037 0.000004 0.000008 0.000008 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.49400462 Eh -10326.55686 eV + Last Energy change ... -1.8338e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.8787e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.494004621804 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000142558 0.000251211 -0.000798187 + 2 C : 0.002459606 0.001703865 -0.001204744 + 3 C : -0.004774003 0.002261071 0.000747790 + 4 C : -0.004217658 -0.001160697 -0.001215418 + 5 C : 0.001309440 0.001587707 0.001156730 + 6 H : -0.001576414 -0.001480513 0.001921561 + 7 H : 0.001816029 -0.000437678 -0.000984995 + 8 H : -0.000340925 -0.000070360 -0.000625697 + 9 C : 0.053605163 -0.021969741 -0.044053267 + 10 C : -0.031800507 0.017258962 0.036770122 + 11 H : -0.004436889 0.001825435 0.000872577 + 12 H : -0.008426944 0.001290362 0.006597854 + 13 H : -0.003691472 -0.000625678 0.000328436 + 14 C : 0.000647560 0.000501129 -0.000397008 + 15 H : -0.000161588 -0.000018637 -0.000371156 + 16 C : 0.001121940 -0.000539499 0.002060785 + 17 H : -0.000755463 -0.000043499 -0.000523440 + 18 H : -0.000651884 -0.000057143 -0.000614856 + 19 C : -0.000099567 -0.000273689 0.000617939 + 20 H : -0.000168981 -0.000002609 -0.000285026 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0905555597 +RMS gradient ... 0.0116906725 +MAX gradient ... 0.0536051627 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.822 sec + +One electron gradient .... 0.048 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.674 sec ( 91.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.494004622 Eh +Current gradient norm .... 0.090555560 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000003 +Lowest eigenvalues of augmented Hessian: + -51966.209474579 -0.116471811 0.003594678 0.008548482 0.009574045 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.104851518 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0110523204 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0259042218 RMS(Int)= 1.1440352099 + Iter 1: RMS(Cart)= 0.0005190917 RMS(Int)= 0.0004198907 + Iter 2: RMS(Cart)= 0.0000284905 RMS(Int)= 0.0000183922 + Iter 3: RMS(Cart)= 0.0000017262 RMS(Int)= 0.0000014950 + Iter 4: RMS(Cart)= 0.0000001049 RMS(Int)= 0.0000000702 + Iter 5: RMS(Cart)= 0.0000000064 RMS(Int)= 0.0000000056 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001248226 RMS(Int)= 0.0002797923 + Iter 1: RMS(Cart)= 0.0000666384 RMS(Int)= 0.0001493686 + Iter 2: RMS(Cart)= 0.0000355753 RMS(Int)= 0.0000797405 + Iter 3: RMS(Cart)= 0.0000189919 RMS(Int)= 0.0000425692 + Iter 4: RMS(Cart)= 0.0000101388 RMS(Int)= 0.0000227254 + Iter 5: RMS(Cart)= 0.0000054125 RMS(Int)= 0.0000121319 + Iter 6: RMS(Cart)= 0.0000028895 RMS(Int)= 0.0000064765 + Iter 7: RMS(Cart)= 0.0000015425 RMS(Int)= 0.0000034575 + Iter 8: RMS(Cart)= 0.0000008235 RMS(Int)= 0.0000018457 + Iter 9: RMS(Cart)= 0.0000004396 RMS(Int)= 0.0000009853 + Iter 10: RMS(Cart)= 0.0000002347 RMS(Int)= 0.0000005260 + Iter 11: RMS(Cart)= 0.0000001253 RMS(Int)= 0.0000002808 + Iter 12: RMS(Cart)= 0.0000000669 RMS(Int)= 0.0000001499 + Iter 13: RMS(Cart)= 0.0000000357 RMS(Int)= 0.0000000800 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000370357 0.0000050000 NO + RMS gradient 0.0064506528 0.0001000000 NO + MAX gradient 0.0580159025 0.0003000000 NO + RMS step 0.0110523204 0.0020000000 NO + MAX step 0.0573665662 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0067 Max(Angles) 1.01 + Max(Dihed) 3.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3932 0.000751 0.0005 1.3936 + 2. B(C 2,C 1) 1.3843 0.000053 0.0001 1.3844 + 3. B(C 3,C 2) 1.3946 -0.000215 0.0009 1.3955 + 4. B(C 4,C 3) 1.3993 -0.000865 0.0007 1.3999 + 5. B(H 5,C 1) 1.0851 0.002891 -0.0061 1.0791 + 6. B(H 6,C 2) 1.0781 -0.001974 0.0030 1.0811 + 7. B(H 7,C 4) 1.0823 0.000165 0.0003 1.0826 + 8. B(C 8,C 3) 1.5219 -0.002100 0.0012 1.5232 + 9. B(C 9,C 8) 2.1248 0.058016 0.0067 2.1316 + 10. B(H 10,C 9) 1.1145 0.000783 0.0004 1.1148 + 11. B(H 11,C 8) 1.1166 0.001460 -0.0005 1.1161 + 12. B(H 12,C 9) 1.1159 0.001542 -0.0007 1.1152 + 13. B(C 13,C 0) 1.4952 0.000175 0.0001 1.4953 + 14. B(H 14,C 13) 1.0849 0.000138 0.0003 1.0852 + 15. B(C 15,C 13) 1.3143 0.001080 -0.0018 1.3126 + 16. B(H 16,C 15) 1.0802 0.000174 0.0004 1.0806 + 17. B(H 17,C 15) 1.0808 0.000010 0.0002 1.0809 + 18. B(C 18,C 0) 1.3964 -0.000086 0.0007 1.3972 + 19. B(C 18,C 4) 1.3796 -0.000002 0.0007 1.3803 + 20. B(H 19,C 18) 1.0832 0.000070 0.0002 1.0834 + 21. A(C 13,C 0,C 18) 119.36 -0.000204 0.04 119.40 + 22. A(C 1,C 0,C 18) 117.51 0.000369 -0.02 117.49 + 23. A(C 1,C 0,C 13) 123.13 -0.000165 -0.01 123.12 + 24. A(C 0,C 1,C 2) 121.39 -0.000072 -0.00 121.39 + 25. A(C 0,C 1,H 5) 119.87 0.000031 0.01 119.88 + 26. A(C 2,C 1,H 5) 118.73 0.000039 -0.01 118.72 + 27. A(C 1,C 2,H 6) 119.22 0.001115 -0.11 119.11 + 28. A(C 1,C 2,C 3) 120.98 -0.001289 -0.02 120.96 + 29. A(C 3,C 2,H 6) 119.79 0.000162 -0.05 119.73 + 30. A(C 2,C 3,C 8) 126.63 -0.002359 0.07 126.70 + 31. A(C 4,C 3,C 8) 115.59 0.000376 -0.02 115.58 + 32. A(C 2,C 3,C 4) 117.71 0.001970 -0.06 117.65 + 33. A(C 3,C 4,H 7) 119.43 0.000606 0.01 119.44 + 34. A(H 7,C 4,C 18) 119.52 0.000341 -0.05 119.47 + 35. A(C 3,C 4,C 18) 121.05 -0.000952 0.06 121.10 + 36. A(C 3,C 8,C 9) 106.24 -0.008878 1.01 107.25 + 37. A(C 3,C 8,H 11) 104.90 -0.000703 -0.06 104.84 + 38. A(C 9,C 8,H 11) 87.57 -0.008819 0.46 88.03 + 39. A(H 10,C 9,H 12) 104.68 -0.004205 -0.13 104.55 + 40. A(C 8,C 9,H 10) 132.44 0.006441 -0.48 131.97 + 41. A(C 8,C 9,H 12) 116.96 0.000159 -0.25 116.71 + 42. A(C 0,C 13,H 14) 114.10 -0.000029 -0.01 114.09 + 43. A(C 0,C 13,C 15) 127.11 -0.000055 -0.01 127.10 + 44. A(H 14,C 13,C 15) 118.79 0.000082 0.02 118.81 + 45. A(C 13,C 15,H 16) 123.09 0.000012 0.02 123.11 + 46. A(C 13,C 15,H 17) 121.33 0.000000 -0.00 121.32 + 47. A(H 16,C 15,H 17) 115.57 -0.000047 -0.02 115.55 + 48. A(C 0,C 18,C 4) 121.35 -0.000037 0.01 121.36 + 49. A(C 0,C 18,H 19) 119.25 0.000075 0.05 119.30 + 50. A(C 4,C 18,H 19) 119.40 -0.000038 -0.06 119.34 + 51. D(C 2,C 1,C 0,C 13) -179.21 0.000290 -0.44 -179.65 + 52. D(C 2,C 1,C 0,C 18) 0.70 0.000278 -0.26 0.44 + 53. D(H 5,C 1,C 0,C 13) 0.19 0.000120 0.30 0.49 + 54. D(H 5,C 1,C 0,C 18) -179.90 0.000109 0.48 -179.41 + 55. D(C 3,C 2,C 1,H 5) 179.34 -0.000331 -0.26 179.08 + 56. D(C 3,C 2,C 1,C 0) -1.25 -0.000498 0.47 -0.78 + 57. D(H 6,C 2,C 1,H 5) 0.41 0.000380 -0.05 0.36 + 58. D(H 6,C 2,C 1,C 0) 179.81 0.000213 0.69 180.50 + 59. D(C 4,C 3,C 2,H 6) 179.58 -0.000355 -0.30 179.28 + 60. D(C 4,C 3,C 2,C 1) 0.66 0.000350 -0.25 0.40 + 61. D(C 8,C 3,C 2,H 6) 2.80 -0.000104 -0.27 2.54 + 62. D(C 8,C 3,C 2,C 1) -176.12 0.000601 -0.22 -176.34 + 63. D(H 7,C 4,C 3,C 2) 179.75 -0.000356 -0.08 179.67 + 64. D(H 7,C 4,C 3,C 8) -3.12 -0.000676 -0.13 -3.25 + 65. D(C 18,C 4,C 3,C 2) 0.45 0.000015 -0.16 0.29 + 66. D(C 18,C 4,C 3,C 8) 177.59 -0.000305 -0.21 177.38 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.005619 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.84 -0.005420 0.10 -176.74 + 69. D(H 11,C 8,C 3,C 2) -91.83 0.006540 -0.92 -92.74 + 70. D(H 11,C 8,C 3,C 4) 91.33 0.006740 -0.82 90.52 + 71. D(H 10,C 9,C 8,C 3) 72.50 0.000821 -1.54 70.95 + 72. D(H 10,C 9,C 8,H 11) 177.32 -0.002766 -1.48 175.84 + 73. D(H 12,C 9,C 8,C 3) -139.25 0.005225 -3.29 -142.53 + 74. D(H 12,C 9,C 8,H 11) -34.42 0.001638 -3.22 -37.64 + 75. D(H 14,C 13,C 0,C 1) -179.22 -0.000175 0.09 -179.13 + 76. D(H 14,C 13,C 0,C 18) 0.87 -0.000164 -0.09 0.78 + 77. D(C 15,C 13,C 0,C 1) 1.25 0.000174 -0.43 0.82 + 78. D(C 15,C 13,C 0,C 18) -178.66 0.000185 -0.61 -179.28 + 79. D(H 16,C 15,C 13,C 0) 0.57 0.000590 -0.61 -0.04 + 80. D(H 16,C 15,C 13,H 14) -178.95 0.000953 -1.21 -180.16 + 81. D(H 17,C 15,C 13,C 0) 178.99 -0.000964 1.17 180.16 + 82. D(H 17,C 15,C 13,H 14) -0.53 -0.000601 0.57 0.04 + 83. D(C 4,C 18,C 0,C 1) 0.41 0.000105 -0.06 0.36 + 84. D(H 19,C 18,C 4,C 3) 179.20 -0.000306 0.11 179.30 + 85. D(H 19,C 18,C 0,C 1) -179.78 0.000169 0.13 -179.65 + 86. D(H 19,C 18,C 0,C 13) 0.13 0.000158 0.30 0.44 + 87. D(C 0,C 18,C 4,C 3) -1.00 -0.000242 0.30 -0.70 + 88. D(C 4,C 18,C 0,C 13) -179.67 0.000095 0.11 -179.56 + 89. D(C 0,C 18,C 4,H 7) 179.71 0.000128 0.21 179.92 + 90. D(H 19,C 18,C 4,H 7) -0.10 0.000064 0.02 -0.07 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 27 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.418210 -1.404562 -0.281356 + C -0.466193 -0.730748 0.558985 + C -0.576948 0.649063 0.532433 + C 0.207838 1.417188 -0.328750 + C 1.101812 0.742397 -1.168459 + H -1.080340 -1.287036 1.250174 + H -1.269688 1.135184 1.205214 + H 1.721025 1.309405 -1.851957 + C 0.249535 2.937623 -0.409735 + C -1.119178 3.686791 1.042484 + H -1.087129 3.708431 2.156630 + H -0.497016 3.202215 -1.196082 + H -1.703872 4.593592 0.760470 + C 0.563861 -2.892698 -0.289565 + H 1.305416 -3.261345 -0.990915 + C -0.095942 -3.756868 0.445736 + H -0.846717 -3.466755 1.166760 + H 0.087016 -4.819125 0.364690 + C 1.197493 -0.634402 -1.148295 + H 1.890817 -1.128349 -1.818461 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.790303 -2.654238 -0.531686 + 1 C 6.0000 0 12.011 -0.880977 -1.380914 1.056329 + 2 C 6.0000 0 12.011 -1.090273 1.226551 1.006152 + 3 C 6.0000 0 12.011 0.392757 2.678098 -0.621247 + 4 C 6.0000 0 12.011 2.082123 1.402927 -2.208068 + 5 H 1.0000 0 1.008 -2.041546 -2.432145 2.362486 + 6 H 1.0000 0 1.008 -2.399363 2.145187 2.277524 + 7 H 1.0000 0 1.008 3.252266 2.474416 -3.499691 + 8 C 6.0000 0 12.011 0.471553 5.551303 -0.774287 + 9 C 6.0000 0 12.011 -2.114940 6.967025 1.970009 + 10 H 1.0000 0 1.008 -2.054375 7.007920 4.075439 + 11 H 1.0000 0 1.008 -0.939225 6.051309 -2.260267 + 12 H 1.0000 0 1.008 -3.219852 8.680630 1.437080 + 13 C 6.0000 0 12.011 1.065544 -5.466406 -0.547199 + 14 H 1.0000 0 1.008 2.466878 -6.163049 -1.872558 + 15 C 6.0000 0 12.011 -0.181304 -7.099452 0.842320 + 16 H 1.0000 0 1.008 -1.600063 -6.551218 2.204857 + 17 H 1.0000 0 1.008 0.164437 -9.106826 0.689164 + 18 C 6.0000 0 12.011 2.262934 -1.198846 -2.169963 + 19 H 1.0000 0 1.008 3.573126 -2.132271 -3.436393 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393688843086 0.00000000 0.00000000 + C 2 1 0 1.384503429143 121.40177760 0.00000000 + C 3 2 1 1.395543243540 121.02399983 359.21750908 + C 4 3 2 1.399873252208 117.64333342 0.42125557 + H 2 1 3 1.079061326146 119.87758345 180.14667250 + H 3 2 1 1.081128092395 119.17258191 180.43551127 + H 5 4 3 1.082631392782 119.43908769 179.67682871 + C 4 3 2 1.523160969699 126.70059566 183.70929420 + C 9 4 3 2.131564916594 107.27945843 0.00000000 + H 10 9 4 1.114816450471 132.00882033 70.93436792 + H 9 4 3 1.116104358949 104.82050224 267.32047882 + H 10 9 4 1.115207239419 116.75357547 217.43398115 + C 1 2 3 1.495268869785 123.11297692 180.31566849 + H 14 1 2 1.085216705549 114.09104184 180.88055082 + C 14 1 2 1.312554538264 127.09988485 0.79595542 + H 16 14 1 1.080603603666 123.11263203 359.94488920 + H 16 14 1 1.080939806950 121.32699925 180.14689842 + C 5 4 3 1.380267382564 121.08652995 0.30311687 + H 19 5 4 1.083422194047 119.34667340 179.29661714 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.633690229333 0.00000000 0.00000000 + C 2 1 0 2.616332312555 121.40177760 0.00000000 + C 3 2 1 2.637194538336 121.02399983 359.21750908 + C 4 3 2 2.645377068876 117.64333342 0.42125557 + H 2 1 3 2.039130388122 119.87758345 180.14667250 + H 3 2 1 2.043036010315 119.17258191 180.43551127 + H 5 4 3 2.045876836343 119.43908769 179.67682871 + C 4 3 2 2.878357090608 126.70059566 183.70929420 + C 9 4 3 4.028073929037 107.27945843 0.00000000 + H 10 9 4 2.106697780981 132.00882033 70.93436792 + H 9 4 3 2.109131575289 104.82050224 267.32047882 + H 10 9 4 2.107436265069 116.75357547 217.43398115 + C 1 2 3 2.825648660472 123.11297692 180.31566849 + H 14 1 2 2.050762369444 114.09104184 180.88055082 + C 14 1 2 2.480368613155 127.09988485 0.79595542 + H 16 14 1 2.042044870256 123.11263203 359.94488920 + H 16 14 1 2.042680202390 121.32699925 180.14689842 + C 5 4 3 2.608327344630 121.08652995 0.30311687 + H 19 5 4 2.047371234161 119.34667340 179.29661714 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4932841663 0.000000000000 0.00292133 0.00012929 0.0142162 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.49338659 -0.0001024229 0.002401 0.002401 0.010838 0.000449 + *** Restarting incremental Fock matrix formation *** + 2 -379.49379124 -0.0004046548 0.003549 0.004963 0.008693 0.000300 + 3 -379.49393633 -0.0001450902 0.002088 0.008312 0.017076 0.000561 + 4 -379.49404545 -0.0001091190 0.000489 0.001760 0.003366 0.000121 + 5 -379.49405517 -0.0000097144 0.000457 0.002641 0.004609 0.000202 + 6 -379.49406419 -0.0000090193 0.000240 0.000530 0.000770 0.000032 + 7 -379.49406490 -0.0000007087 0.000079 0.000293 0.000325 0.000018 + 8 -379.49406506 -0.0000001651 0.000014 0.000053 0.000091 0.000005 + 9 -379.49406507 -0.0000000127 0.000007 0.000017 0.000033 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -379.49406508 Eh -10326.55850 eV + Last Energy change ... -2.2681e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9722e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.494065075769 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000252178 -0.000672015 -0.000175546 + 2 C : -0.002016964 -0.001362258 0.001820164 + 3 C : -0.003342282 0.000117028 -0.000563954 + 4 C : -0.003741873 -0.000521730 -0.001785436 + 5 C : 0.001499204 0.001461639 0.000912765 + 6 H : 0.001929274 0.001446211 -0.001329767 + 7 H : 0.000246227 0.000564818 0.000980219 + 8 H : -0.000270801 0.000023537 -0.000836544 + 9 C : 0.052359912 -0.021692767 -0.043395597 + 10 C : -0.031707223 0.019614768 0.036348637 + 11 H : -0.004529708 0.001719790 0.001098622 + 12 H : -0.007884181 0.000740194 0.006310063 + 13 H : -0.003475837 -0.000802003 0.000651956 + 14 C : -0.001276403 -0.001369905 0.001165660 + 15 H : 0.000412400 -0.000111158 -0.000194933 + 16 C : 0.000983387 0.001290127 -0.001486595 + 17 H : -0.000249193 0.000106605 0.000453513 + 18 H : 0.000112660 -0.000149296 0.000042982 + 19 C : 0.000794811 -0.000405087 0.000495778 + 20 H : -0.000095589 0.000001504 -0.000511987 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0895108834 +RMS gradient ... 0.0115558054 +MAX gradient ... 0.0523599122 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.820 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.671 sec ( 91.8%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.494065076 Eh +Current gradient norm .... 0.089510883 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.462909702 +Lowest eigenvalues of augmented Hessian: + -0.116558758 0.003174229 0.009062207 0.009589173 0.011526199 +Length of the computed step .... 1.914856046 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.116559 + iter: 1 x= -0.132056 g= 230.800237 f(x)= 3.576674 + iter: 2 x= -0.154408 g= 70.088927 f(x)= 1.566670 + iter: 3 x= -0.185122 g= 21.936080 f(x)= 0.673735 + iter: 4 x= -0.223022 g= 7.329223 f(x)= 0.277780 + iter: 5 x= -0.260053 g= 2.802836 f(x)= 0.103793 + iter: 6 x= -0.282285 g= 1.375307 f(x)= 0.030575 + iter: 7 x= -0.287453 g= 0.961249 f(x)= 0.004968 + iter: 8 x= -0.287665 g= 0.889580 f(x)= 0.000188 + iter: 9 x= -0.287665 g= 0.886798 f(x)= 0.000000 + iter: 10 x= -0.287665 g= 0.886794 f(x)= 0.000000 + iter: 11 x= -0.287665 g= 0.886794 f(x)= 0.000000 +The output lambda is .... -0.287665 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0574813961 RMS(Int)= 0.0315950621 + Iter 1: RMS(Cart)= 0.0006191993 RMS(Int)= 0.0002301199 + Iter 2: RMS(Cart)= 0.0000296213 RMS(Int)= 0.0000089839 + Iter 3: RMS(Cart)= 0.0000020096 RMS(Int)= 0.0000005047 + Iter 4: RMS(Cart)= 0.0000001438 RMS(Int)= 0.0000000325 + Iter 5: RMS(Cart)= 0.0000000101 RMS(Int)= 0.0000000023 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000548682 RMS(Int)= 0.0001196998 + Iter 1: RMS(Cart)= 0.0000281922 RMS(Int)= 0.0000615032 + Iter 2: RMS(Cart)= 0.0000144855 RMS(Int)= 0.0000316010 + Iter 3: RMS(Cart)= 0.0000074428 RMS(Int)= 0.0000162368 + Iter 4: RMS(Cart)= 0.0000038242 RMS(Int)= 0.0000083426 + Iter 5: RMS(Cart)= 0.0000019649 RMS(Int)= 0.0000042865 + Iter 6: RMS(Cart)= 0.0000010096 RMS(Int)= 0.0000022024 + Iter 7: RMS(Cart)= 0.0000005187 RMS(Int)= 0.0000011316 + Iter 8: RMS(Cart)= 0.0000002665 RMS(Int)= 0.0000005814 + Iter 9: RMS(Cart)= 0.0000001369 RMS(Int)= 0.0000002987 + Iter 10: RMS(Cart)= 0.0000000704 RMS(Int)= 0.0000001535 + Iter 11: RMS(Cart)= 0.0000000362 RMS(Int)= 0.0000000789 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000604540 0.0000050000 NO + RMS gradient 0.0064451629 0.0001000000 NO + MAX gradient 0.0586732784 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2884650602 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1526 Max(Angles) 1.77 + Max(Dihed) 2.41 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3937 0.001227 -0.0009 1.3928 + 2. B(C 2,C 1) 1.3845 0.000518 0.0006 1.3851 + 3. B(C 3,C 2) 1.3955 0.001315 -0.0011 1.3945 + 4. B(C 4,C 3) 1.3999 0.000148 0.0012 1.4011 + 5. B(H 5,C 1) 1.0791 -0.002695 0.0010 1.0800 + 6. B(H 6,C 2) 1.0811 0.000706 -0.0002 1.0809 + 7. B(H 7,C 4) 1.0826 0.000386 -0.0002 1.0824 + 8. B(C 8,C 3) 1.5232 -0.000343 0.0008 1.5240 + 9. B(C 9,C 8) 2.1316 0.058673 -0.1526 1.9789 + 10. B(H 10,C 9) 1.1148 0.001001 -0.0024 1.1125 + 11. B(H 11,C 8) 1.1161 0.001003 -0.0028 1.1133 + 12. B(H 12,C 9) 1.1152 0.001005 -0.0027 1.1125 + 13. B(C 13,C 0) 1.4953 0.000231 -0.0001 1.4952 + 14. B(H 14,C 13) 1.0852 0.000446 -0.0003 1.0849 + 15. B(C 15,C 13) 1.3126 -0.001802 0.0006 1.3131 + 16. B(H 16,C 15) 1.0806 0.000504 -0.0004 1.0802 + 17. B(H 17,C 15) 1.0809 0.000163 -0.0000 1.0809 + 18. B(C 18,C 0) 1.3971 0.000857 0.0007 1.3978 + 19. B(C 18,C 4) 1.3803 0.000777 -0.0007 1.3796 + 20. B(H 19,C 18) 1.0834 0.000255 -0.0000 1.0834 + 21. A(C 13,C 0,C 18) 119.40 -0.000055 -0.00 119.39 + 22. A(C 1,C 0,C 18) 117.49 0.000170 -0.03 117.46 + 23. A(C 1,C 0,C 13) 123.11 -0.000114 0.03 123.14 + 24. A(C 0,C 1,C 2) 121.40 0.000119 0.02 121.42 + 25. A(C 0,C 1,H 5) 119.88 -0.000041 -0.01 119.87 + 26. A(C 2,C 1,H 5) 118.72 -0.000079 -0.00 118.72 + 27. A(C 1,C 2,H 6) 119.17 0.000659 -0.09 119.08 + 28. A(C 1,C 2,C 3) 121.02 -0.000891 0.04 121.07 + 29. A(C 3,C 2,H 6) 119.79 0.000218 0.01 119.80 + 30. A(C 2,C 3,C 8) 126.70 -0.001004 0.35 127.05 + 31. A(C 4,C 3,C 8) 115.58 -0.000141 -0.12 115.46 + 32. A(C 2,C 3,C 4) 117.64 0.001132 -0.17 117.48 + 33. A(C 3,C 4,H 7) 119.44 0.000422 -0.08 119.36 + 34. A(H 7,C 4,C 18) 119.47 0.000117 0.01 119.48 + 35. A(C 3,C 4,C 18) 121.09 -0.000542 0.08 121.17 + 36. A(C 3,C 8,C 9) 107.28 -0.005074 0.79 108.07 + 37. A(C 3,C 8,H 11) 104.82 -0.000967 0.30 105.12 + 38. A(C 9,C 8,H 11) 88.12 -0.008514 1.77 89.89 + 39. A(H 10,C 9,H 12) 104.60 -0.004355 1.19 105.79 + 40. A(C 8,C 9,H 10) 132.01 0.006435 -1.70 130.31 + 41. A(C 8,C 9,H 12) 116.75 0.000637 -0.12 116.64 + 42. A(C 0,C 13,H 14) 114.09 -0.000018 0.02 114.11 + 43. A(C 0,C 13,C 15) 127.10 -0.000032 0.02 127.12 + 44. A(H 14,C 13,C 15) 118.81 0.000049 -0.03 118.77 + 45. A(C 13,C 15,H 16) 123.11 0.000069 -0.03 123.09 + 46. A(C 13,C 15,H 17) 121.33 -0.000057 0.01 121.34 + 47. A(H 16,C 15,H 17) 115.56 -0.000013 0.02 115.58 + 48. A(C 0,C 18,C 4) 121.35 0.000010 -0.06 121.29 + 49. A(C 0,C 18,H 19) 119.30 0.000160 -0.04 119.27 + 50. A(C 4,C 18,H 19) 119.35 -0.000170 0.07 119.42 + 51. D(C 2,C 1,C 0,C 13) -179.68 0.000052 -0.02 -179.71 + 52. D(C 2,C 1,C 0,C 18) 0.39 0.000096 0.03 0.42 + 53. D(H 5,C 1,C 0,C 13) 0.46 0.000337 -0.05 0.42 + 54. D(H 5,C 1,C 0,C 18) -179.46 0.000381 0.00 -179.46 + 55. D(C 3,C 2,C 1,H 5) 179.07 -0.000537 0.17 179.24 + 56. D(C 3,C 2,C 1,C 0) -0.78 -0.000255 0.15 -0.63 + 57. D(H 6,C 2,C 1,H 5) 0.29 0.000257 -0.03 0.26 + 58. D(H 6,C 2,C 1,C 0) -179.56 0.000539 -0.05 -179.62 + 59. D(C 4,C 3,C 2,H 6) 179.20 -0.000542 -0.03 179.17 + 60. D(C 4,C 3,C 2,C 1) 0.42 0.000251 -0.27 0.15 + 61. D(C 8,C 3,C 2,H 6) 2.48 -0.000257 0.12 2.60 + 62. D(C 8,C 3,C 2,C 1) -176.29 0.000536 -0.12 -176.41 + 63. D(H 7,C 4,C 3,C 2) 179.68 -0.000402 0.33 180.01 + 64. D(H 7,C 4,C 3,C 8) -3.25 -0.000689 -0.30 -3.55 + 65. D(C 18,C 4,C 3,C 2) 0.30 -0.000094 0.24 0.54 + 66. D(C 18,C 4,C 3,C 8) 177.38 -0.000382 -0.40 176.99 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.004997 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.77 -0.004755 0.49 -176.28 + 69. D(H 11,C 8,C 3,C 2) -92.68 0.005962 -2.41 -95.09 + 70. D(H 11,C 8,C 3,C 4) 90.55 0.006204 -1.92 88.63 + 71. D(H 10,C 9,C 8,C 3) 70.93 0.000700 -0.07 70.86 + 72. D(H 10,C 9,C 8,H 11) 175.87 -0.003230 0.79 176.66 + 73. D(H 12,C 9,C 8,C 3) -142.57 0.005350 -1.46 -144.03 + 74. D(H 12,C 9,C 8,H 11) -37.63 0.001421 -0.60 -38.23 + 75. D(H 14,C 13,C 0,C 1) -179.12 0.000082 0.04 -179.08 + 76. D(H 14,C 13,C 0,C 18) 0.80 0.000038 -0.02 0.78 + 77. D(C 15,C 13,C 0,C 1) 0.80 -0.000015 0.02 0.81 + 78. D(C 15,C 13,C 0,C 18) -179.28 -0.000059 -0.04 -179.32 + 79. D(H 16,C 15,C 13,C 0) -0.06 -0.000079 -0.05 -0.10 + 80. D(H 16,C 15,C 13,H 14) 179.86 -0.000181 -0.07 179.79 + 81. D(H 17,C 15,C 13,C 0) -179.85 0.000137 0.08 -179.78 + 82. D(H 17,C 15,C 13,H 14) 0.06 0.000036 0.06 0.12 + 83. D(C 4,C 18,C 0,C 1) 0.33 0.000071 -0.06 0.28 + 84. D(H 19,C 18,C 4,C 3) 179.30 -0.000253 -0.01 179.28 + 85. D(H 19,C 18,C 0,C 1) -179.65 0.000258 -0.18 -179.83 + 86. D(H 19,C 18,C 0,C 13) 0.42 0.000300 -0.12 0.30 + 87. D(C 0,C 18,C 4,C 3) -0.69 -0.000065 -0.12 -0.81 + 88. D(C 4,C 18,C 0,C 13) -179.59 0.000113 -0.00 -179.59 + 89. D(C 0,C 18,C 4,H 7) 179.94 0.000240 -0.21 179.72 + 90. D(H 19,C 18,C 4,H 7) -0.08 0.000053 -0.11 -0.19 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 28 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.408999 -1.397058 -0.272132 + C -0.483750 -0.737683 0.569246 + C -0.607048 0.641818 0.552736 + C 0.169645 1.424500 -0.301027 + C 1.074855 0.762398 -1.140924 + H -1.095722 -1.305136 1.254796 + H -1.306760 1.114821 1.227297 + H 1.692241 1.340709 -1.816171 + C 0.203428 2.946403 -0.372673 + C -1.063126 3.653234 0.973559 + H -1.000733 3.662082 2.084242 + H -0.510471 3.214016 -1.183940 + H -1.622319 4.574020 0.695683 + C 0.569069 -2.883540 -0.290603 + H 1.316552 -3.240108 -0.991471 + C -0.084956 -3.760036 0.436282 + H -0.840155 -3.482242 1.156996 + H 0.109504 -4.819738 0.349012 + C 1.184615 -0.612804 -1.130627 + H 1.886133 -1.095656 -1.800283 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.772895 -2.640057 -0.514256 + 1 C 6.0000 0 12.011 -0.914155 -1.394019 1.075719 + 2 C 6.0000 0 12.011 -1.147155 1.212860 1.044520 + 3 C 6.0000 0 12.011 0.320583 2.691915 -0.568858 + 4 C 6.0000 0 12.011 2.031182 1.440723 -2.156033 + 5 H 1.0000 0 1.008 -2.070614 -2.466349 2.371220 + 6 H 1.0000 0 1.008 -2.469418 2.106706 2.319255 + 7 H 1.0000 0 1.008 3.197871 2.533573 -3.432066 + 8 C 6.0000 0 12.011 0.384423 5.567894 -0.704249 + 9 C 6.0000 0 12.011 -2.009017 6.903612 1.839760 + 10 H 1.0000 0 1.008 -1.891112 6.920333 3.938647 + 11 H 1.0000 0 1.008 -0.964650 6.073610 -2.237323 + 12 H 1.0000 0 1.008 -3.065739 8.643646 1.314651 + 13 C 6.0000 0 12.011 1.075385 -5.449102 -0.549160 + 14 H 1.0000 0 1.008 2.487922 -6.122917 -1.873608 + 15 C 6.0000 0 12.011 -0.160544 -7.105438 0.824453 + 16 H 1.0000 0 1.008 -1.587663 -6.580483 2.186406 + 17 H 1.0000 0 1.008 0.206932 -9.107984 0.659537 + 18 C 6.0000 0 12.011 2.238597 -1.158031 -2.136576 + 19 H 1.0000 0 1.008 3.564274 -2.070490 -3.402041 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392728509936 0.00000000 0.00000000 + C 2 1 0 1.385098302385 121.42536338 0.00000000 + C 3 2 1 1.394544800217 121.11095057 359.39822437 + C 4 3 2 1.401146762937 117.48967749 0.13151920 + H 2 1 3 1.080041680399 119.86273768 180.16179353 + H 3 2 1 1.080907399566 119.07900325 180.44927876 + H 5 4 3 1.082390016374 119.33939506 179.96059092 + C 4 3 2 1.523962387747 126.98571040 183.85634520 + C 9 4 3 1.978916309513 108.09105941 0.00000000 + H 10 9 4 1.112469417932 130.25123363 70.81611976 + H 9 4 3 1.113294247313 105.07589346 264.98557597 + H 10 9 4 1.112546044287 116.57675155 215.95109551 + C 1 2 3 1.495190372252 123.14575743 180.27329430 + H 14 1 2 1.084936315458 114.10925331 180.91290098 + C 14 1 2 1.313146933662 127.11603325 0.80711689 + H 16 14 1 1.080242572930 123.08333717 359.89729124 + H 16 14 1 1.080924593330 121.33758358 180.22501605 + C 5 4 3 1.379613115052 121.19530891 0.52978921 + H 19 5 4 1.083380076871 119.41740535 179.30561858 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.631875462684 0.00000000 0.00000000 + C 2 1 0 2.617456460067 121.42536338 0.00000000 + C 3 2 1 2.635307753893 121.11095057 359.39822437 + C 4 3 2 2.647783655381 117.48967749 0.13151920 + H 2 1 3 2.040982989175 119.86273768 180.16179353 + H 3 2 1 2.042618961308 119.07900325 180.44927876 + H 5 4 3 2.045420701037 119.33939506 179.96059092 + C 4 3 2 2.879871551239 126.98571040 183.85634520 + C 9 4 3 3.739609866930 108.09105941 0.00000000 + H 10 9 4 2.102262532254 130.25123363 70.81611976 + H 9 4 3 2.103821233892 105.07589346 264.98557597 + H 10 9 4 2.102407335081 116.57675155 215.95109551 + C 1 2 3 2.825500321632 123.14575743 180.27329430 + H 14 1 2 2.050232508961 114.10925331 180.91290098 + C 14 1 2 2.481488078220 127.11603325 0.80711689 + H 16 14 1 2.041362621041 123.08333717 359.89729124 + H 16 14 1 2.042651452814 121.33758358 180.22501605 + C 5 4 3 2.607090958214 121.19530891 0.52978921 + H 19 5 4 2.047291644234 119.41740535 179.30561858 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5111463896 0.000000000000 0.00927486 0.00047616 0.0222306 0.7000 + 1 -379.5120304879 -0.000884098290 0.01049565 0.00051562 0.0207038 0.7000 + ***Turning on DIIS*** + 2 -379.5129149695 -0.000884481598 0.03307103 0.00158306 0.0189133 0.0000 + 3 -379.5157209300 -0.002805960489 0.02649287 0.00129193 0.0132141 0.0000 + 4 -379.5188348693 -0.003113939286 0.01712341 0.00082578 0.0084696 0.0000 + 5 -379.5223121778 -0.003477308486 0.01067270 0.00054561 0.0050564 0.0000 + 6 -379.5225375442 -0.000225366426 0.00688544 0.00033447 0.0028933 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -379.52228551 0.0002520310 0.002453 0.002453 0.004558 0.000221 + *** Restarting incremental Fock matrix formation *** + 8 -379.51831267 0.0039728428 0.000766 0.002193 0.002643 0.000108 + 9 -379.51832113 -0.0000084579 0.000402 0.003009 0.003639 0.000176 + 10 -379.51833005 -0.0000089251 0.000260 0.000870 0.001716 0.000085 + 11 -379.51833212 -0.0000020662 0.000114 0.000321 0.000547 0.000028 + 12 -379.51833247 -0.0000003506 0.000035 0.000164 0.000113 0.000010 + 13 -379.51833252 -0.0000000458 0.000012 0.000043 0.000071 0.000004 + 14 -379.51833252 -0.0000000069 0.000007 0.000020 0.000032 0.000002 + 15 -379.51833252 -0.0000000017 0.000003 0.000012 0.000013 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -379.51833253 Eh -10327.21885 eV + Last Energy change ... -4.6953e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0991e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 9 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.518332525098 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000078072 -0.000815724 -0.000007015 + 2 C : -0.001099681 -0.000779027 0.000984648 + 3 C : -0.002661553 -0.000082501 -0.001146120 + 4 C : -0.013412559 -0.001476300 -0.000306662 + 5 C : 0.002557161 0.002623029 0.000955561 + 6 H : 0.001395190 0.000861543 -0.000758355 + 7 H : 0.000632578 0.000297260 0.000811143 + 8 H : -0.000350809 -0.000097213 -0.000649614 + 9 C : 0.096133030 -0.033476674 -0.074609338 + 10 C : -0.057368208 0.029007633 0.058974991 + 11 H : -0.006017601 0.004292115 0.003150010 + 12 H : -0.014384302 -0.000054162 0.010428641 + 13 H : -0.005830245 0.000082556 0.001831757 + 14 C : -0.000739444 -0.000560174 0.000606660 + 15 H : 0.000245455 -0.000096477 0.000000691 + 16 C : 0.000234907 0.000523023 -0.000932869 + 17 H : 0.000082225 0.000051147 0.000243706 + 18 H : 0.000129191 -0.000119283 0.000118966 + 19 C : 0.000472390 -0.000164130 0.000816163 + 20 H : -0.000095796 -0.000016641 -0.000512965 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1554802583 +RMS gradient ... 0.0200724150 +MAX gradient ... 0.0961330298 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.839 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.691 sec ( 91.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.518332525 Eh +Current gradient norm .... 0.155480258 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.000000183 +Lowest eigenvalues of augmented Hessian: + -3205.555134558 -0.199988906 0.003163342 0.009023070 0.009580480 +Warning: RFO finds a terribly low value for the scaling factor +Trying a QUASI-NEWTON step instead +Doing a quasi-Newton Step: +Inverting the Hessian .... done +Computing the step .... done +Length of the computed step .... 0.326242164 +Warning: the length of the step is outside the trust region - QNStep is scaled down +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0488146415 RMS(Int)= 1.4687344785 + Iter 1: RMS(Cart)= 0.0037849599 RMS(Int)= 0.0032163414 + Iter 2: RMS(Cart)= 0.0006774932 RMS(Int)= 0.0005016107 + Iter 3: RMS(Cart)= 0.0001375128 RMS(Int)= 0.0001145774 + Iter 4: RMS(Cart)= 0.0000235685 RMS(Int)= 0.0000186422 + Iter 5: RMS(Cart)= 0.0000049706 RMS(Int)= 0.0000039947 + Iter 6: RMS(Cart)= 0.0000008325 RMS(Int)= 0.0000006920 + Iter 7: RMS(Cart)= 0.0000001747 RMS(Int)= 0.0000001353 + Iter 8: RMS(Cart)= 0.0000000303 RMS(Int)= 0.0000000260 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000803229 RMS(Int)= 0.0001913956 + Iter 1: RMS(Cart)= 0.0000429179 RMS(Int)= 0.0001022646 + Iter 2: RMS(Cart)= 0.0000229315 RMS(Int)= 0.0000546407 + Iter 3: RMS(Cart)= 0.0000122524 RMS(Int)= 0.0000291948 + Iter 4: RMS(Cart)= 0.0000065465 RMS(Int)= 0.0000155989 + Iter 5: RMS(Cart)= 0.0000034978 RMS(Int)= 0.0000083345 + Iter 6: RMS(Cart)= 0.0000018689 RMS(Int)= 0.0000044532 + Iter 7: RMS(Cart)= 0.0000009986 RMS(Int)= 0.0000023793 + Iter 8: RMS(Cart)= 0.0000005335 RMS(Int)= 0.0000012713 + Iter 9: RMS(Cart)= 0.0000002851 RMS(Int)= 0.0000006793 + Iter 10: RMS(Cart)= 0.0000001523 RMS(Int)= 0.0000003629 + Iter 11: RMS(Cart)= 0.0000000814 RMS(Int)= 0.0000001939 + Iter 12: RMS(Cart)= 0.0000000435 RMS(Int)= 0.0000001036 + Iter 13: RMS(Cart)= 0.0000000232 RMS(Int)= 0.0000000554 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0242674493 0.0000050000 NO + RMS gradient 0.0110027731 0.0001000000 NO + MAX gradient 0.0997324245 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1985992508 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 1.35 + Max(Dihed) 11.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3927 0.000725 -0.0003 1.3924 + 2. B(C 2,C 1) 1.3851 0.000491 -0.0001 1.3850 + 3. B(C 3,C 2) 1.3945 0.000567 -0.0011 1.3935 + 4. B(C 4,C 3) 1.4011 -0.000050 -0.0010 1.4002 + 5. B(H 5,C 1) 1.0800 -0.001725 0.0003 1.0803 + 6. B(H 6,C 2) 1.0809 0.000227 -0.0028 1.0782 + 7. B(H 7,C 4) 1.0824 0.000153 -0.0006 1.0818 + 8. B(C 8,C 3) 1.5240 0.000140 -0.0017 1.5222 + 9. B(C 9,C 8) 1.9789 0.099732 -0.0003 1.9786 + 10. B(H 10,C 9) 1.1125 0.002842 -0.0009 1.1116 + 11. B(H 11,C 8) 1.1133 0.001611 -0.0002 1.1131 + 12. B(H 12,C 9) 1.1125 0.002541 0.0004 1.1129 + 13. B(C 13,C 0) 1.4952 0.000195 -0.0000 1.4951 + 14. B(H 14,C 13) 1.0849 0.000200 -0.0008 1.0841 + 15. B(C 15,C 13) 1.3131 -0.000842 -0.0006 1.3125 + 16. B(H 16,C 15) 1.0802 0.000118 -0.0009 1.0794 + 17. B(H 17,C 15) 1.0809 0.000131 -0.0002 1.0807 + 18. B(C 18,C 0) 1.3977 0.000737 0.0001 1.3978 + 19. B(C 18,C 4) 1.3796 0.000691 -0.0001 1.3795 + 20. B(H 19,C 18) 1.0834 0.000262 -0.0004 1.0830 + 21. A(C 13,C 0,C 18) 119.40 0.000043 -0.04 119.35 + 22. A(C 1,C 0,C 18) 117.46 -0.000077 -0.04 117.42 + 23. A(C 1,C 0,C 13) 123.15 0.000034 -0.01 123.13 + 24. A(C 0,C 1,C 2) 121.43 0.000201 -0.07 121.36 + 25. A(C 0,C 1,H 5) 119.86 -0.000202 0.02 119.88 + 26. A(C 2,C 1,H 5) 118.71 0.000000 0.03 118.74 + 27. A(C 1,C 2,H 6) 119.08 0.000525 0.27 119.35 + 28. A(C 1,C 2,C 3) 121.11 -0.000768 -0.32 120.79 + 29. A(C 3,C 2,H 6) 119.80 0.000229 0.04 119.84 + 30. A(C 2,C 3,C 8) 126.99 0.001589 -0.21 126.77 + 31. A(C 4,C 3,C 8) 115.43 -0.002784 0.25 115.68 + 32. A(C 2,C 3,C 4) 117.49 0.001156 -0.05 117.44 + 33. A(C 3,C 4,H 7) 119.34 0.000519 0.15 119.49 + 34. A(H 7,C 4,C 18) 119.46 0.000203 0.11 119.57 + 35. A(C 3,C 4,C 18) 121.20 -0.000725 -0.23 120.96 + 36. A(C 3,C 8,C 9) 108.09 -0.015181 0.62 108.72 + 37. A(C 3,C 8,H 11) 105.08 -0.002642 -0.20 104.87 + 38. A(C 9,C 8,H 11) 89.97 -0.013482 -0.05 89.92 + 39. A(H 10,C 9,H 12) 105.72 -0.007609 0.16 105.88 + 40. A(C 8,C 9,H 10) 130.25 0.009230 -1.35 128.90 + 41. A(C 8,C 9,H 12) 116.58 0.002316 -0.83 115.75 + 42. A(C 0,C 13,H 14) 114.11 -0.000040 0.03 114.14 + 43. A(C 0,C 13,C 15) 127.12 0.000170 -0.00 127.11 + 44. A(H 14,C 13,C 15) 118.77 -0.000130 -0.03 118.75 + 45. A(C 13,C 15,H 16) 123.08 -0.000019 -0.03 123.05 + 46. A(C 13,C 15,H 17) 121.34 0.000024 0.01 121.34 + 47. A(H 16,C 15,H 17) 115.58 -0.000007 0.02 115.60 + 48. A(C 0,C 18,C 4) 121.31 0.000211 -0.10 121.22 + 49. A(C 0,C 18,H 19) 119.27 0.000040 0.00 119.27 + 50. A(C 4,C 18,H 19) 119.42 -0.000251 0.01 119.43 + 51. D(C 2,C 1,C 0,C 13) -179.73 0.000028 -0.30 -180.03 + 52. D(C 2,C 1,C 0,C 18) 0.40 0.000132 0.14 0.54 + 53. D(H 5,C 1,C 0,C 13) 0.44 0.000354 -0.56 -0.13 + 54. D(H 5,C 1,C 0,C 18) -179.44 0.000458 -0.12 -179.56 + 55. D(C 3,C 2,C 1,H 5) 179.24 -0.000507 1.14 180.38 + 56. D(C 3,C 2,C 1,C 0) -0.60 -0.000184 0.87 0.27 + 57. D(H 6,C 2,C 1,H 5) 0.29 0.000381 0.01 0.30 + 58. D(H 6,C 2,C 1,C 0) -179.55 0.000703 -0.26 -179.81 + 59. D(C 4,C 3,C 2,H 6) 179.07 -0.000821 -0.16 178.92 + 60. D(C 4,C 3,C 2,C 1) 0.13 0.000070 -1.29 -1.16 + 61. D(C 8,C 3,C 2,H 6) 2.80 0.000055 -0.40 2.39 + 62. D(C 8,C 3,C 2,C 1) -176.14 0.000945 -1.54 -177.68 + 63. D(H 7,C 4,C 3,C 2) 179.96 -0.000227 1.84 181.80 + 64. D(H 7,C 4,C 3,C 8) -3.33 -0.000856 1.79 -1.55 + 65. D(C 18,C 4,C 3,C 2) 0.53 0.000087 0.94 1.47 + 66. D(C 18,C 4,C 3,C 8) 177.24 -0.000542 0.89 178.12 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.009560 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.34 -0.008823 0.14 -176.20 + 69. D(H 11,C 8,C 3,C 2) -95.01 0.010654 -0.39 -95.41 + 70. D(H 11,C 8,C 3,C 4) 88.64 0.011391 -0.25 88.40 + 71. D(H 10,C 9,C 8,C 3) 70.82 0.003592 11.38 82.20 + 72. D(H 10,C 9,C 8,H 11) 176.69 -0.005175 11.14 187.82 + 73. D(H 12,C 9,C 8,C 3) -144.05 0.009206 2.56 -141.49 + 74. D(H 12,C 9,C 8,H 11) -38.18 0.000438 2.32 -35.86 + 75. D(H 14,C 13,C 0,C 1) -179.09 0.000116 0.56 -178.53 + 76. D(H 14,C 13,C 0,C 18) 0.79 0.000010 0.08 0.86 + 77. D(C 15,C 13,C 0,C 1) 0.81 -0.000001 0.20 1.01 + 78. D(C 15,C 13,C 0,C 18) -179.32 -0.000107 -0.29 -179.60 + 79. D(H 16,C 15,C 13,C 0) -0.10 -0.000139 -0.97 -1.07 + 80. D(H 16,C 15,C 13,H 14) 179.79 -0.000261 -1.40 178.39 + 81. D(H 17,C 15,C 13,C 0) -179.77 0.000206 1.37 -178.40 + 82. D(H 17,C 15,C 13,H 14) 0.11 0.000085 0.95 1.06 + 83. D(C 4,C 18,C 0,C 1) 0.27 0.000035 -0.47 -0.20 + 84. D(H 19,C 18,C 4,C 3) 179.31 -0.000297 0.58 179.89 + 85. D(H 19,C 18,C 0,C 1) -179.78 0.000192 -1.41 -181.19 + 86. D(H 19,C 18,C 0,C 13) 0.34 0.000292 -0.94 -0.60 + 87. D(C 0,C 18,C 4,C 3) -0.74 -0.000140 -0.32 -1.06 + 88. D(C 4,C 18,C 0,C 13) -179.61 0.000135 0.00 -179.61 + 89. D(C 0,C 18,C 4,H 7) 179.83 0.000173 -1.22 178.61 + 90. D(H 19,C 18,C 4,H 7) -0.12 0.000016 -0.32 -0.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 29 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.403968 -1.401773 -0.277214 + C -0.483970 -0.747261 0.571978 + C -0.600837 0.632910 0.571021 + C 0.167637 1.417338 -0.287503 + C 1.077361 0.762293 -1.126970 + H -1.101161 -1.319721 1.249094 + H -1.297829 1.103359 1.245777 + H 1.710233 1.345461 -1.782400 + C 0.183355 2.937759 -0.359989 + C -1.083301 3.651916 0.981813 + H -0.915593 3.807214 2.069682 + H -0.532736 3.191785 -1.173466 + H -1.666067 4.540436 0.650876 + C 0.561226 -2.888325 -0.307160 + H 1.311241 -3.240799 -1.006111 + C -0.093362 -3.768634 0.413475 + H -0.835546 -3.493417 1.147291 + H 0.114219 -4.826242 0.333608 + C 1.184252 -0.612957 -1.126673 + H 1.896910 -1.091344 -1.787130 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.763389 -2.648967 -0.523858 + 1 C 6.0000 0 12.011 -0.914571 -1.412119 1.080882 + 2 C 6.0000 0 12.011 -1.135417 1.196027 1.079073 + 3 C 6.0000 0 12.011 0.316789 2.678380 -0.543302 + 4 C 6.0000 0 12.011 2.035917 1.440525 -2.129665 + 5 H 1.0000 0 1.008 -2.080893 -2.493911 2.360446 + 6 H 1.0000 0 1.008 -2.452542 2.085047 2.354177 + 7 H 1.0000 0 1.008 3.231872 2.542552 -3.368247 + 8 C 6.0000 0 12.011 0.346491 5.551561 -0.680280 + 9 C 6.0000 0 12.011 -2.047143 6.901120 1.855357 + 10 H 1.0000 0 1.008 -1.730220 7.194592 3.911132 + 11 H 1.0000 0 1.008 -1.006725 6.031600 -2.217529 + 12 H 1.0000 0 1.008 -3.148410 8.580181 1.229978 + 13 C 6.0000 0 12.011 1.060564 -5.458142 -0.580449 + 14 H 1.0000 0 1.008 2.477886 -6.124222 -1.901274 + 15 C 6.0000 0 12.011 -0.176429 -7.121686 0.781354 + 16 H 1.0000 0 1.008 -1.578953 -6.601601 2.168066 + 17 H 1.0000 0 1.008 0.215843 -9.120277 0.630428 + 18 C 6.0000 0 12.011 2.237911 -1.158320 -2.129103 + 19 H 1.0000 0 1.008 3.584641 -2.062341 -3.377186 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392101693987 0.00000000 0.00000000 + C 2 1 0 1.385110912105 121.45844130 0.00000000 + C 3 2 1 1.393894539394 120.97484524 0.19782039 + C 4 3 2 1.400494787396 117.65124495 358.77964416 + H 2 1 3 1.080333960053 119.84088432 179.88720199 + H 3 2 1 1.078154228572 119.26850699 180.18744260 + H 5 4 3 1.081757822537 119.41006645 181.90818934 + C 4 3 2 1.522229729293 126.66337564 182.51658525 + C 9 4 3 1.978602845934 108.76020572 0.00000000 + H 10 9 4 1.111622091199 128.13437117 81.96525082 + H 9 4 3 1.113130854047 104.83843341 264.74971258 + H 10 9 4 1.112925493999 114.94355542 218.64670689 + C 1 2 3 1.495146069292 123.14527758 179.96637155 + H 14 1 2 1.084108823374 114.13814053 181.45394809 + C 14 1 2 1.312533965202 127.11287399 0.96152986 + H 16 14 1 1.079382957710 123.03655664 358.91544918 + H 16 14 1 1.080742811007 121.33042117 181.58467088 + C 5 4 3 1.379397287561 121.09939550 1.57254188 + H 19 5 4 1.083023384344 119.42250902 179.99190826 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.630690952203 0.00000000 0.00000000 + C 2 1 0 2.617480288984 121.45844130 0.00000000 + C 3 2 1 2.634078939023 120.97484524 0.19782039 + C 4 3 2 2.646551600163 117.65124495 358.77964416 + H 2 1 3 2.041535317674 119.84088432 179.88720199 + H 3 2 1 2.037416222130 119.26850699 180.18744260 + H 5 4 3 2.044226027821 119.41006645 181.90818934 + C 4 3 2 2.876597301276 126.66337564 182.51658525 + C 9 4 3 3.739017506612 108.76020572 0.00000000 + H 10 9 4 2.100661316782 128.13437117 81.96525082 + H 9 4 3 2.103512465366 104.83843341 264.74971258 + H 10 9 4 2.103124391118 114.94355542 218.64670689 + C 1 2 3 2.825416601171 123.14527758 179.96637155 + H 14 1 2 2.048668775544 114.13814053 181.45394809 + C 14 1 2 2.480329735702 127.11287399 0.96152986 + H 16 14 1 2.039738183694 123.03655664 358.91544918 + H 16 14 1 2.042307934008 121.33042117 181.58467088 + C 5 4 3 2.606683103365 121.09939550 1.57254188 + H 19 5 4 2.046617593042 119.42250902 179.99190826 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.691e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5139348578 0.000000000000 0.01011384 0.00033359 0.0313446 0.7000 + 1 -379.5145725039 -0.000637646097 0.01026393 0.00034150 0.0273952 0.7000 + ***Turning on DIIS*** + 2 -379.5151772514 -0.000604747429 0.02964107 0.00099495 0.0234056 0.0000 + 3 -379.5224993683 -0.007322116922 0.01807868 0.00066757 0.0119428 0.0000 + 4 -379.5201241485 0.002375219763 0.01030515 0.00037745 0.0067291 0.0000 + 5 -379.5202045026 -0.000080354093 0.00676465 0.00026142 0.0035623 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.52006541 0.0001390965 0.001941 0.001941 0.004474 0.000199 + *** Restarting incremental Fock matrix formation *** + 7 -379.51820647 0.0018589315 0.000608 0.001246 0.002775 0.000106 + 8 -379.51821913 -0.0000126603 0.000444 0.003937 0.008587 0.000365 + 9 -379.51823833 -0.0000191965 0.000154 0.000264 0.000631 0.000030 + 10 -379.51823892 -0.0000005933 0.000073 0.000092 0.000188 0.000009 + 11 -379.51823902 -0.0000000929 0.000023 0.000057 0.000126 0.000006 + 12 -379.51823904 -0.0000000212 0.000013 0.000053 0.000071 0.000003 + 13 -379.51823904 -0.0000000042 0.000005 0.000024 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -379.51823904 Eh -10327.21631 eV + Last Energy change ... -1.0970e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7159e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.518239044220 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000060549 -0.000361755 0.000468758 + 2 C : -0.000260304 -0.000806941 0.000403106 + 3 C : -0.002324858 0.001436457 0.002052574 + 4 C : -0.016138699 -0.001866131 0.000106722 + 5 C : 0.002063977 0.003222315 0.000149269 + 6 H : 0.000848064 0.000621319 -0.001011923 + 7 H : 0.002125981 -0.000952293 -0.000972640 + 8 H : 0.000350291 -0.000294103 0.000703827 + 9 C : 0.098215312 -0.032444655 -0.074969678 + 10 C : -0.061495348 0.022900343 0.058206671 + 11 H : -0.003822950 0.007128456 0.001630708 + 12 H : -0.014233110 0.000723032 0.011323797 + 13 H : -0.004408666 0.000862987 0.002130755 + 14 C : -0.000741819 -0.001155944 0.000740883 + 15 H : 0.000049372 0.000050612 0.000865729 + 16 C : -0.002120732 0.000846422 -0.003416773 + 17 H : 0.001628874 0.000019419 0.000600329 + 18 H : 0.001018508 0.000160790 0.001051764 + 19 C : -0.000955913 -0.000248608 -0.000325659 + 20 H : 0.000262570 0.000158279 0.000261781 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1573685645 +RMS gradient ... 0.0203161943 +MAX gradient ... 0.0982153122 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.843 sec + +One electron gradient .... 0.049 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.7%) +Two electron gradient .... 1.693 sec ( 91.9%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.518239044 Eh +Current gradient norm .... 0.157368565 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.461284043 +Lowest eigenvalues of augmented Hessian: + -0.198137126 0.004879296 0.009490166 0.011250907 0.011526606 +Length of the computed step .... 1.923440734 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.198137 + iter: 1 x= -0.224253 g= 138.216389 f(x)= 3.609624 + iter: 2 x= -0.261935 g= 41.964387 f(x)= 1.581302 + iter: 3 x= -0.313752 g= 13.127570 f(x)= 0.680227 + iter: 4 x= -0.377802 g= 4.381650 f(x)= 0.280649 + iter: 5 x= -0.440616 g= 1.672184 f(x)= 0.105035 + iter: 6 x= -0.478609 g= 0.817649 f(x)= 0.031065 + iter: 7 x= -0.487568 g= 0.569189 f(x)= 0.005099 + iter: 8 x= -0.487944 g= 0.525748 f(x)= 0.000198 + iter: 9 x= -0.487945 g= 0.524020 f(x)= 0.000000 + iter: 10 x= -0.487945 g= 0.524017 f(x)= 0.000000 + iter: 11 x= -0.487945 g= 0.524017 f(x)= 0.000000 +The output lambda is .... -0.487945 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0570240053 RMS(Int)= 0.0315245287 + Iter 1: RMS(Cart)= 0.0018263853 RMS(Int)= 0.0004301586 + Iter 2: RMS(Cart)= 0.0001236096 RMS(Int)= 0.0000339584 + Iter 3: RMS(Cart)= 0.0000088369 RMS(Int)= 0.0000023875 + Iter 4: RMS(Cart)= 0.0000006695 RMS(Int)= 0.0000001798 + Iter 5: RMS(Cart)= 0.0000000495 RMS(Int)= 0.0000000142 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001285364 RMS(Int)= 0.0002954920 + Iter 1: RMS(Cart)= 0.0000653472 RMS(Int)= 0.0001502227 + Iter 2: RMS(Cart)= 0.0000332213 RMS(Int)= 0.0000763694 + Iter 3: RMS(Cart)= 0.0000168889 RMS(Int)= 0.0000388241 + Iter 4: RMS(Cart)= 0.0000085858 RMS(Int)= 0.0000197370 + Iter 5: RMS(Cart)= 0.0000043648 RMS(Int)= 0.0000100337 + Iter 6: RMS(Cart)= 0.0000022189 RMS(Int)= 0.0000051008 + Iter 7: RMS(Cart)= 0.0000011280 RMS(Int)= 0.0000025931 + Iter 8: RMS(Cart)= 0.0000005735 RMS(Int)= 0.0000013182 + Iter 9: RMS(Cart)= 0.0000002915 RMS(Int)= 0.0000006702 + Iter 10: RMS(Cart)= 0.0000001482 RMS(Int)= 0.0000003407 + Iter 11: RMS(Cart)= 0.0000000753 RMS(Int)= 0.0000001732 + Iter 12: RMS(Cart)= 0.0000000383 RMS(Int)= 0.0000000880 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000934809 0.0000050000 NO + RMS gradient 0.0108954732 0.0001000000 NO + MAX gradient 0.0978117724 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2860230749 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1514 Max(Angles) 2.31 + Max(Dihed) 2.62 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3921 -0.000093 0.0007 1.3928 + 2. B(C 2,C 1) 1.3851 0.000384 0.0003 1.3854 + 3. B(C 3,C 2) 1.3939 0.000157 0.0001 1.3940 + 4. B(C 4,C 3) 1.4005 -0.000715 0.0010 1.4015 + 5. B(H 5,C 1) 1.0803 -0.001448 0.0002 1.0805 + 6. B(H 6,C 2) 1.0782 -0.002399 0.0022 1.0804 + 7. B(H 7,C 4) 1.0818 -0.000380 0.0006 1.0823 + 8. B(C 8,C 3) 1.5222 -0.000602 -0.0006 1.5216 + 9. B(C 9,C 8) 1.9786 0.097812 -0.1514 1.8272 + 10. B(H 10,C 9) 1.1116 0.002015 -0.0035 1.1082 + 11. B(H 11,C 8) 1.1131 0.001046 -0.0021 1.1110 + 12. B(H 12,C 9) 1.1129 0.002364 -0.0040 1.1089 + 13. B(C 13,C 0) 1.4951 0.000064 0.0001 1.4953 + 14. B(H 14,C 13) 1.0841 -0.000540 0.0007 1.0848 + 15. B(C 15,C 13) 1.3125 -0.001920 0.0007 1.3132 + 16. B(H 16,C 15) 1.0794 -0.000707 0.0009 1.0803 + 17. B(H 17,C 15) 1.0807 -0.000039 0.0001 1.0809 + 18. B(C 18,C 0) 1.3974 0.000314 0.0005 1.3979 + 19. B(C 18,C 4) 1.3794 0.000306 -0.0003 1.3791 + 20. B(H 19,C 18) 1.0830 -0.000057 0.0002 1.0832 + 21. A(C 13,C 0,C 18) 119.36 -0.000014 -0.02 119.35 + 22. A(C 1,C 0,C 18) 117.49 -0.000045 0.05 117.54 + 23. A(C 1,C 0,C 13) 123.15 0.000057 -0.01 123.13 + 24. A(C 0,C 1,C 2) 121.46 0.000230 0.03 121.49 + 25. A(C 0,C 1,H 5) 119.84 -0.000286 0.01 119.86 + 26. A(C 2,C 1,H 5) 118.70 0.000056 -0.03 118.67 + 27. A(C 1,C 2,H 6) 119.27 0.000530 -0.03 119.24 + 28. A(C 1,C 2,C 3) 120.97 -0.000954 0.02 120.99 + 29. A(C 3,C 2,H 6) 119.76 0.000425 -0.04 119.72 + 30. A(C 2,C 3,C 8) 126.66 0.002209 -0.21 126.45 + 31. A(C 4,C 3,C 8) 115.59 -0.003592 0.43 116.02 + 32. A(C 2,C 3,C 4) 117.65 0.001339 -0.02 117.63 + 33. A(C 3,C 4,H 7) 119.41 0.000587 -0.06 119.35 + 34. A(H 7,C 4,C 18) 119.49 0.000279 -0.01 119.48 + 35. A(C 3,C 4,C 18) 121.10 -0.000866 0.07 121.17 + 36. A(C 3,C 8,C 9) 108.76 -0.019785 2.31 111.07 + 37. A(C 3,C 8,H 11) 104.84 -0.002158 0.52 105.36 + 38. A(C 9,C 8,H 11) 90.08 -0.013646 1.47 91.55 + 39. A(H 10,C 9,H 12) 104.98 -0.007144 1.20 106.18 + 40. A(C 8,C 9,H 10) 128.13 0.007573 -1.26 126.88 + 41. A(C 8,C 9,H 12) 114.94 0.002383 -0.37 114.58 + 42. A(C 0,C 13,H 14) 114.14 0.000080 -0.00 114.14 + 43. A(C 0,C 13,C 15) 127.11 0.000197 -0.02 127.09 + 44. A(H 14,C 13,C 15) 118.75 -0.000281 0.02 118.77 + 45. A(C 13,C 15,H 16) 123.04 -0.000197 0.01 123.05 + 46. A(C 13,C 15,H 17) 121.33 0.000029 -0.00 121.33 + 47. A(H 16,C 15,H 17) 115.58 0.000071 -0.01 115.58 + 48. A(C 0,C 18,C 4) 121.31 0.000284 -0.08 121.23 + 49. A(C 0,C 18,H 19) 119.26 -0.000021 0.01 119.27 + 50. A(C 4,C 18,H 19) 119.42 -0.000267 0.06 119.48 + 51. D(C 2,C 1,C 0,C 13) 179.97 -0.000177 0.02 179.99 + 52. D(C 2,C 1,C 0,C 18) 0.50 0.000089 0.04 0.54 + 53. D(H 5,C 1,C 0,C 13) -0.15 -0.000011 0.01 -0.14 + 54. D(H 5,C 1,C 0,C 18) -179.61 0.000256 0.02 -179.58 + 55. D(C 3,C 2,C 1,H 5) -179.69 0.000072 0.01 -179.68 + 56. D(C 3,C 2,C 1,C 0) 0.20 0.000236 0.01 0.21 + 57. D(H 6,C 2,C 1,H 5) 0.30 0.000296 -0.02 0.28 + 58. D(H 6,C 2,C 1,C 0) -179.81 0.000460 -0.02 -179.83 + 59. D(C 4,C 3,C 2,H 6) 178.79 -0.000816 -0.09 178.70 + 60. D(C 4,C 3,C 2,C 1) -1.22 -0.000591 -0.17 -1.39 + 61. D(C 8,C 3,C 2,H 6) 2.53 0.000180 0.12 2.65 + 62. D(C 8,C 3,C 2,C 1) -177.48 0.000405 0.05 -177.44 + 63. D(H 7,C 4,C 3,C 2) -178.09 0.000759 0.20 -177.89 + 64. D(H 7,C 4,C 3,C 8) -1.41 0.000070 -0.52 -1.94 + 65. D(C 18,C 4,C 3,C 2) 1.57 0.000608 0.23 1.80 + 66. D(C 18,C 4,C 3,C 8) 178.25 -0.000082 -0.50 177.75 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.010291 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -176.33 -0.009469 0.45 -175.88 + 69. D(H 11,C 8,C 3,C 2) -95.25 0.011350 -2.62 -97.87 + 70. D(H 11,C 8,C 3,C 4) 88.42 0.012173 -2.17 86.25 + 71. D(H 10,C 9,C 8,C 3) 81.97 0.006878 -0.93 81.03 + 72. D(H 10,C 9,C 8,H 11) -172.31 -0.002152 0.24 -172.07 + 73. D(H 12,C 9,C 8,C 3) -141.35 0.008115 -1.26 -142.62 + 74. D(H 12,C 9,C 8,H 11) -35.63 -0.000915 -0.09 -35.72 + 75. D(H 14,C 13,C 0,C 1) -178.55 0.000430 -0.03 -178.58 + 76. D(H 14,C 13,C 0,C 18) 0.91 0.000159 -0.04 0.87 + 77. D(C 15,C 13,C 0,C 1) 0.96 -0.000097 0.02 0.99 + 78. D(C 15,C 13,C 0,C 18) -179.59 -0.000368 0.02 -179.56 + 79. D(H 16,C 15,C 13,C 0) -1.08 -0.001079 0.15 -0.93 + 80. D(H 16,C 15,C 13,H 14) 178.40 -0.001626 0.25 178.65 + 81. D(H 17,C 15,C 13,C 0) -178.42 0.001559 -0.24 -178.65 + 82. D(H 17,C 15,C 13,H 14) 1.07 0.001012 -0.14 0.93 + 83. D(C 4,C 18,C 0,C 1) -0.15 -0.000068 -0.02 -0.17 + 84. D(H 19,C 18,C 4,C 3) 179.99 0.000098 -0.09 179.90 + 85. D(H 19,C 18,C 0,C 1) 178.95 -0.000443 -0.03 178.92 + 86. D(H 19,C 18,C 0,C 13) -0.53 -0.000187 -0.02 -0.55 + 87. D(C 0,C 18,C 4,C 3) -0.91 -0.000275 -0.09 -0.99 + 88. D(C 4,C 18,C 0,C 13) -179.63 0.000187 -0.01 -179.65 + 89. D(C 0,C 18,C 4,H 7) 178.76 -0.000426 -0.06 178.69 + 90. D(H 19,C 18,C 4,H 7) -0.34 -0.000052 -0.06 -0.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 30 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.397561 -1.397942 -0.269125 + C -0.499652 -0.758455 0.582712 + C -0.630697 0.620610 0.591416 + C 0.130611 1.419574 -0.260249 + C 1.051078 0.778605 -1.100767 + H -1.112641 -1.341824 1.254626 + H -1.335104 1.079825 1.269727 + H 1.680090 1.373750 -1.750080 + C 0.128809 2.940294 -0.311441 + C -1.029542 3.637927 0.917531 + H -0.841679 3.783560 1.999903 + H -0.552086 3.203703 -1.148905 + H -1.575585 4.540357 0.575369 + C 0.569750 -2.882712 -0.309404 + H 1.325239 -3.222814 -1.009692 + C -0.079092 -3.774915 0.403045 + H -0.828920 -3.512342 1.135075 + H 0.136549 -4.830286 0.313713 + C 1.172938 -0.595180 -1.110804 + H 1.892372 -1.061735 -1.772649 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.751281 -2.641728 -0.508572 + 1 C 6.0000 0 12.011 -0.944205 -1.433272 1.101166 + 2 C 6.0000 0 12.011 -1.191844 1.172783 1.117615 + 3 C 6.0000 0 12.011 0.246819 2.682606 -0.491800 + 4 C 6.0000 0 12.011 1.986250 1.471350 -2.080147 + 5 H 1.0000 0 1.008 -2.102587 -2.535680 2.370900 + 6 H 1.0000 0 1.008 -2.522980 2.040574 2.399437 + 7 H 1.0000 0 1.008 3.174910 2.596011 -3.307173 + 8 C 6.0000 0 12.011 0.243414 5.556351 -0.588539 + 9 C 6.0000 0 12.011 -1.945552 6.874686 1.733882 + 10 H 1.0000 0 1.008 -1.590543 7.149893 3.779268 + 11 H 1.0000 0 1.008 -1.043291 6.054121 -2.171116 + 12 H 1.0000 0 1.008 -2.977425 8.580032 1.087289 + 13 C 6.0000 0 12.011 1.076671 -5.447536 -0.584690 + 14 H 1.0000 0 1.008 2.504339 -6.090237 -1.908041 + 15 C 6.0000 0 12.011 -0.149462 -7.133556 0.761644 + 16 H 1.0000 0 1.008 -1.566432 -6.637365 2.144981 + 17 H 1.0000 0 1.008 0.258041 -9.127918 0.592832 + 18 C 6.0000 0 12.011 2.216531 -1.124726 -2.099115 + 19 H 1.0000 0 1.008 3.576064 -2.006388 -3.349821 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392680997107 0.00000000 0.00000000 + C 2 1 0 1.385304563202 121.45941601 0.00000000 + C 3 2 1 1.394010941309 121.00134311 0.27272238 + C 4 3 2 1.401631299955 117.57546159 358.61386582 + H 2 1 3 1.080529489254 119.86243677 179.91853540 + H 3 2 1 1.080357854303 119.25955779 180.24168888 + H 5 4 3 1.082341128974 119.33726933 182.00373259 + C 4 3 2 1.521582997611 126.35048545 182.78067046 + C 9 4 3 1.827249353416 111.08178905 0.00000000 + H 10 9 4 1.108164958459 126.84358972 80.95380475 + H 9 4 3 1.111011898539 105.25055237 262.17469212 + H 10 9 4 1.108881690903 114.54083611 217.32863368 + C 1 2 3 1.495263478771 123.13539098 179.98030329 + H 14 1 2 1.084820853187 114.13554017 181.41715330 + C 14 1 2 1.313242624862 127.09304732 1.00097641 + H 16 14 1 1.080303275394 123.05329697 359.07475790 + H 16 14 1 1.080874042262 121.32895360 181.35470917 + C 5 4 3 1.379215046104 121.19074832 1.73310403 + H 19 5 4 1.083188994365 119.48252052 179.90427126 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.631785676448 0.00000000 0.00000000 + C 2 1 0 2.617846236522 121.45941601 0.00000000 + C 3 2 1 2.634298906763 121.00134311 0.27272238 + C 4 3 2 2.648699297646 117.57546159 358.61386582 + H 2 1 3 2.041904814316 119.86243677 179.91853540 + H 3 2 1 2.041580471263 119.25955779 180.24168888 + H 5 4 3 2.045328317240 119.33726933 182.00373259 + C 4 3 2 2.875375155517 126.35048545 182.78067046 + C 9 4 3 3.453000856341 111.08178905 0.00000000 + H 10 9 4 2.094128282696 126.84358972 80.95380475 + H 9 4 3 2.099508219766 105.25055237 262.17469212 + H 10 9 4 2.095482710725 114.54083611 217.32863368 + C 1 2 3 2.825638472931 123.13539098 179.98030329 + H 14 1 2 2.050014316891 114.13554017 181.41715330 + C 14 1 2 2.481668908382 127.09304732 1.00097641 + H 16 14 1 2.041477332073 123.05329697 359.07475790 + H 16 14 1 2.042555925139 121.32895360 181.35470917 + C 5 4 3 2.606338716920 121.19074832 1.73310403 + H 19 5 4 2.046930550627 119.48252052 179.90427126 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5470462465 0.000000000000 0.01328607 0.00058341 0.0225181 0.7000 + 1 -379.5482000511 -0.001153804669 0.01414497 0.00062644 0.0210723 0.7000 + ***Turning on DIIS*** + 2 -379.5493563918 -0.001156340699 0.04231892 0.00191267 0.0193051 0.0000 + 3 -379.5625965002 -0.013240108397 0.03198083 0.00155286 0.0135931 0.0000 + 4 -379.5600154935 0.002581006752 0.01873618 0.00099249 0.0100049 0.0000 + 5 -379.5625013510 -0.002485857549 0.01373264 0.00068077 0.0055889 0.0000 + 6 -379.5624912595 0.000010091490 0.00855678 0.00039585 0.0036961 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -379.56112643 0.0013648342 0.002688 0.002688 0.004984 0.000233 + *** Restarting incremental Fock matrix formation *** + 8 -379.55660737 0.0045190524 0.000925 0.002617 0.003169 0.000118 + 9 -379.55661496 -0.0000075877 0.000575 0.002138 0.002176 0.000116 + 10 -379.55662092 -0.0000059613 0.000282 0.000859 0.001529 0.000069 + 11 -379.55662249 -0.0000015633 0.000077 0.000366 0.000581 0.000026 + 12 -379.55662279 -0.0000003031 0.000043 0.000160 0.000163 0.000011 + 13 -379.55662284 -0.0000000545 0.000012 0.000027 0.000050 0.000003 + 14 -379.55662285 -0.0000000061 0.000004 0.000010 0.000017 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Total Energy : -379.55662285 Eh -10328.26079 eV + Last Energy change ... -1.2335e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4213e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.556622850229 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000153684 -0.001055271 0.000070642 + 2 C : -0.000085603 -0.000261381 0.000898881 + 3 C : -0.000888841 -0.000330151 0.000257776 + 4 C : -0.028428108 -0.002273749 -0.000995558 + 5 C : 0.003140264 0.003367622 0.000606221 + 6 H : 0.000700115 0.000491296 -0.000799288 + 7 H : 0.001024608 -0.000394645 0.000052225 + 8 H : 0.000512850 -0.000083186 0.000278196 + 9 C : 0.152469045 -0.046365136 -0.103870174 + 10 C : -0.096702177 0.031460609 0.081829033 + 11 H : -0.002310672 0.012539666 0.003250148 + 12 H : -0.023374611 -0.000493951 0.015284771 + 13 H : -0.005616718 0.003184195 0.003111477 + 14 C : -0.000701069 -0.000118394 0.000636628 + 15 H : 0.000478060 -0.000160812 0.000340389 + 16 C : -0.001728121 -0.000076596 -0.002958436 + 17 H : 0.000939298 0.000160772 0.000990569 + 18 H : 0.000840454 0.000101069 0.000921638 + 19 C : -0.000794472 0.000236829 0.000073341 + 20 H : 0.000372015 0.000071215 0.000021522 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.2347051285 +RMS gradient ... 0.0303003018 +MAX gradient ... 0.1524690446 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.850 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.701 sec ( 92.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.556622850 Eh +Current gradient norm .... 0.234705129 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.512243857 +Lowest eigenvalues of augmented Hessian: + -0.254231820 0.004804318 0.009488874 0.010670242 0.011525872 +Length of the computed step .... 1.676623425 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.254232 + iter: 1 x= -0.297973 g= 62.208908 f(x)= 2.721066 + iter: 2 x= -0.360318 g= 19.032516 f(x)= 1.186585 + iter: 3 x= -0.443728 g= 6.055307 f(x)= 0.505072 + iter: 4 x= -0.540782 g= 2.095030 f(x)= 0.203333 + iter: 5 x= -0.624452 g= 0.857871 f(x)= 0.071777 + iter: 6 x= -0.663511 g= 0.470255 f(x)= 0.018368 + iter: 7 x= -0.669203 g= 0.368405 f(x)= 0.002097 + iter: 8 x= -0.669302 g= 0.356101 f(x)= 0.000035 + iter: 9 x= -0.669302 g= 0.355892 f(x)= 0.000000 + iter: 10 x= -0.669302 g= 0.355892 f(x)= 0.000000 +The output lambda is .... -0.669302 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0545962662 RMS(Int)= 0.0315464738 + Iter 1: RMS(Cart)= 0.0020095153 RMS(Int)= 0.0004983329 + Iter 2: RMS(Cart)= 0.0001561239 RMS(Int)= 0.0000445267 + Iter 3: RMS(Cart)= 0.0000122673 RMS(Int)= 0.0000035298 + Iter 4: RMS(Cart)= 0.0000010124 RMS(Int)= 0.0000002937 + Iter 5: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000255 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001025646 RMS(Int)= 0.0002489488 + Iter 1: RMS(Cart)= 0.0000517332 RMS(Int)= 0.0001255719 + Iter 2: RMS(Cart)= 0.0000260947 RMS(Int)= 0.0000633403 + Iter 3: RMS(Cart)= 0.0000131625 RMS(Int)= 0.0000319500 + Iter 4: RMS(Cart)= 0.0000066394 RMS(Int)= 0.0000161162 + Iter 5: RMS(Cart)= 0.0000033490 RMS(Int)= 0.0000081293 + Iter 6: RMS(Cart)= 0.0000016893 RMS(Int)= 0.0000041006 + Iter 7: RMS(Cart)= 0.0000008521 RMS(Int)= 0.0000020684 + Iter 8: RMS(Cart)= 0.0000004298 RMS(Int)= 0.0000010434 + Iter 9: RMS(Cart)= 0.0000002168 RMS(Int)= 0.0000005263 + Iter 10: RMS(Cart)= 0.0000001094 RMS(Int)= 0.0000002655 + Iter 11: RMS(Cart)= 0.0000000552 RMS(Int)= 0.0000001339 + Iter 12: RMS(Cart)= 0.0000000278 RMS(Int)= 0.0000000675 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0383838060 0.0000050000 NO + RMS gradient 0.0160079233 0.0001000000 NO + MAX gradient 0.1436580332 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2844324823 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1505 Max(Angles) 2.66 + Max(Dihed) 2.71 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3927 0.000456 0.0000 1.3927 + 2. B(C 2,C 1) 1.3853 0.000445 0.0001 1.3854 + 3. B(C 3,C 2) 1.3940 0.000307 -0.0001 1.3939 + 4. B(C 4,C 3) 1.4016 -0.000049 0.0003 1.4019 + 5. B(H 5,C 1) 1.0805 -0.001159 0.0005 1.0810 + 6. B(H 6,C 2) 1.0804 -0.000803 0.0003 1.0807 + 7. B(H 7,C 4) 1.0823 0.000085 0.0000 1.0824 + 8. B(C 8,C 3) 1.5216 0.000309 -0.0010 1.5206 + 9. B(C 9,C 8) 1.8272 0.143658 -0.1505 1.6767 + 10. B(H 10,C 9) 1.1082 0.004431 -0.0048 1.1034 + 11. B(H 11,C 8) 1.1110 0.002687 -0.0030 1.1081 + 12. B(H 12,C 9) 1.1089 0.004397 -0.0048 1.1041 + 13. B(C 13,C 0) 1.4953 0.000075 0.0001 1.4954 + 14. B(H 14,C 13) 1.0848 0.000164 -0.0001 1.0847 + 15. B(C 15,C 13) 1.3132 -0.000719 0.0004 1.3137 + 16. B(H 16,C 15) 1.0803 0.000058 -0.0000 1.0803 + 17. B(H 17,C 15) 1.0809 -0.000007 0.0001 1.0810 + 18. B(C 18,C 0) 1.3979 0.000487 0.0002 1.3980 + 19. B(C 18,C 4) 1.3792 0.000182 -0.0000 1.3792 + 20. B(H 19,C 18) 1.0832 0.000203 -0.0001 1.0831 + 21. A(C 13,C 0,C 18) 119.35 0.000096 -0.02 119.33 + 22. A(C 1,C 0,C 18) 117.51 -0.000304 0.05 117.56 + 23. A(C 1,C 0,C 13) 123.14 0.000206 -0.03 123.11 + 24. A(C 0,C 1,C 2) 121.46 0.000337 -0.02 121.44 + 25. A(C 0,C 1,H 5) 119.86 -0.000329 0.03 119.89 + 26. A(C 2,C 1,H 5) 118.68 -0.000007 -0.01 118.67 + 27. A(C 1,C 2,H 6) 119.26 0.000271 0.01 119.27 + 28. A(C 1,C 2,C 3) 121.00 -0.000769 0.02 121.02 + 29. A(C 3,C 2,H 6) 119.74 0.000498 -0.02 119.72 + 30. A(C 2,C 3,C 8) 126.35 0.005434 -0.51 125.84 + 31. A(C 4,C 3,C 8) 115.95 -0.006489 0.62 116.57 + 32. A(C 2,C 3,C 4) 117.58 0.000963 -0.03 117.54 + 33. A(C 3,C 4,H 7) 119.34 0.000520 -0.05 119.29 + 34. A(H 7,C 4,C 18) 119.47 0.000127 -0.00 119.47 + 35. A(C 3,C 4,C 18) 121.19 -0.000648 0.05 121.24 + 36. A(C 3,C 8,C 9) 111.08 -0.027785 2.66 113.74 + 37. A(C 3,C 8,H 11) 105.25 -0.004343 0.66 105.91 + 38. A(C 9,C 8,H 11) 91.60 -0.019705 1.46 93.06 + 39. A(H 10,C 9,H 12) 106.14 -0.009857 1.13 107.26 + 40. A(C 8,C 9,H 10) 126.84 0.007667 -0.74 126.11 + 41. A(C 8,C 9,H 12) 114.54 0.003551 -0.37 114.17 + 42. A(C 0,C 13,H 14) 114.14 -0.000013 0.00 114.14 + 43. A(C 0,C 13,C 15) 127.09 0.000338 -0.03 127.06 + 44. A(H 14,C 13,C 15) 118.77 -0.000328 0.03 118.80 + 45. A(C 13,C 15,H 16) 123.05 -0.000150 0.02 123.07 + 46. A(C 13,C 15,H 17) 121.33 0.000063 -0.00 121.33 + 47. A(H 16,C 15,H 17) 115.58 0.000015 0.00 115.58 + 48. A(C 0,C 18,C 4) 121.24 0.000406 -0.06 121.18 + 49. A(C 0,C 18,H 19) 119.27 -0.000047 0.01 119.28 + 50. A(C 4,C 18,H 19) 119.48 -0.000362 0.05 119.53 + 51. D(C 2,C 1,C 0,C 13) 179.98 -0.000127 0.00 179.98 + 52. D(C 2,C 1,C 0,C 18) 0.53 0.000181 0.03 0.56 + 53. D(H 5,C 1,C 0,C 13) -0.10 0.000043 0.01 -0.09 + 54. D(H 5,C 1,C 0,C 18) -179.55 0.000351 0.04 -179.51 + 55. D(C 3,C 2,C 1,H 5) -179.65 0.000001 0.08 -179.57 + 56. D(C 3,C 2,C 1,C 0) 0.27 0.000169 0.09 0.37 + 57. D(H 6,C 2,C 1,H 5) 0.32 0.000457 -0.03 0.30 + 58. D(H 6,C 2,C 1,C 0) -179.76 0.000624 -0.01 -179.77 + 59. D(C 4,C 3,C 2,H 6) 178.65 -0.001053 -0.13 178.52 + 60. D(C 4,C 3,C 2,C 1) -1.39 -0.000595 -0.22 -1.61 + 61. D(C 8,C 3,C 2,H 6) 2.81 0.000813 0.18 2.99 + 62. D(C 8,C 3,C 2,C 1) -177.22 0.001271 0.08 -177.14 + 63. D(H 7,C 4,C 3,C 2) -178.00 0.000807 0.18 -177.81 + 64. D(H 7,C 4,C 3,C 8) -1.73 -0.000396 -0.33 -2.06 + 65. D(C 18,C 4,C 3,C 2) 1.73 0.000665 0.22 1.95 + 66. D(C 18,C 4,C 3,C 8) 178.00 -0.000539 -0.30 177.70 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.015889 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -175.89 -0.014313 0.46 -175.44 + 69. D(H 11,C 8,C 3,C 2) -97.83 0.017169 -2.71 -100.54 + 70. D(H 11,C 8,C 3,C 4) 86.28 0.018745 -2.26 84.02 + 71. D(H 10,C 9,C 8,C 3) 80.95 0.014310 -1.55 79.40 + 72. D(H 10,C 9,C 8,H 11) -172.02 -0.002594 0.01 -172.01 + 73. D(H 12,C 9,C 8,C 3) -142.67 0.012117 -1.13 -143.80 + 74. D(H 12,C 9,C 8,H 11) -35.65 -0.004787 0.44 -35.21 + 75. D(H 14,C 13,C 0,C 1) -178.58 0.000400 -0.00 -178.59 + 76. D(H 14,C 13,C 0,C 18) 0.85 0.000085 -0.03 0.83 + 77. D(C 15,C 13,C 0,C 1) 1.00 -0.000052 0.03 1.03 + 78. D(C 15,C 13,C 0,C 18) -179.56 -0.000367 0.00 -179.56 + 79. D(H 16,C 15,C 13,C 0) -0.93 -0.000939 0.07 -0.86 + 80. D(H 16,C 15,C 13,H 14) 178.64 -0.001408 0.10 178.74 + 81. D(H 17,C 15,C 13,C 0) -178.65 0.001326 -0.09 -178.74 + 82. D(H 17,C 15,C 13,H 14) 0.92 0.000857 -0.06 0.86 + 83. D(C 4,C 18,C 0,C 1) -0.19 -0.000108 -0.03 -0.22 + 84. D(H 19,C 18,C 4,C 3) 179.90 0.000023 -0.07 179.83 + 85. D(H 19,C 18,C 0,C 1) 178.94 -0.000444 -0.06 178.88 + 86. D(H 19,C 18,C 0,C 13) -0.53 -0.000149 -0.03 -0.56 + 87. D(C 0,C 18,C 4,C 3) -0.97 -0.000310 -0.10 -1.06 + 88. D(C 4,C 18,C 0,C 13) -179.66 0.000186 -0.01 -179.66 + 89. D(C 0,C 18,C 4,H 7) 178.76 -0.000452 -0.06 178.70 + 90. D(H 19,C 18,C 4,H 7) -0.37 -0.000119 -0.04 -0.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 31 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.391026 -1.393058 -0.261870 + C -0.513355 -0.767806 0.592877 + C -0.656536 0.610016 0.610804 + C 0.097133 1.421841 -0.235443 + C 1.026522 0.794401 -1.076857 + H -1.122278 -1.361253 1.260391 + H -1.365915 1.058557 1.291549 + H 1.651758 1.400110 -1.720068 + C 0.074248 2.942030 -0.262359 + C -0.975803 3.620410 0.855057 + H -0.781024 3.752945 1.933004 + H -0.569049 3.218690 -1.121097 + H -1.485632 4.533118 0.499903 + C 0.576321 -2.876059 -0.311865 + H 1.335857 -3.204789 -1.013065 + C -0.066840 -3.778505 0.393568 + H -0.821272 -3.527199 1.124818 + H 0.156890 -4.831626 0.296774 + C 1.161412 -0.578048 -1.096536 + H 1.886537 -1.033773 -1.759585 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.738932 -2.632499 -0.494864 + 1 C 6.0000 0 12.011 -0.970101 -1.450943 1.120376 + 2 C 6.0000 0 12.011 -1.240672 1.152762 1.154253 + 3 C 6.0000 0 12.011 0.183554 2.686890 -0.444923 + 4 C 6.0000 0 12.011 1.939845 1.501201 -2.034965 + 5 H 1.0000 0 1.008 -2.120799 -2.572396 2.381793 + 6 H 1.0000 0 1.008 -2.581206 2.000383 2.440674 + 7 H 1.0000 0 1.008 3.121370 2.645824 -3.250457 + 8 C 6.0000 0 12.011 0.140309 5.559630 -0.495786 + 9 C 6.0000 0 12.011 -1.844001 6.841583 1.615824 + 10 H 1.0000 0 1.008 -1.475921 7.092038 3.652849 + 11 H 1.0000 0 1.008 -1.075346 6.082442 -2.118566 + 12 H 1.0000 0 1.008 -2.807438 8.566352 0.944679 + 13 C 6.0000 0 12.011 1.089088 -5.434964 -0.589340 + 14 H 1.0000 0 1.008 2.524404 -6.056174 -1.914416 + 15 C 6.0000 0 12.011 -0.126309 -7.140340 0.743735 + 16 H 1.0000 0 1.008 -1.551979 -6.665441 2.125599 + 17 H 1.0000 0 1.008 0.296479 -9.130450 0.560822 + 18 C 6.0000 0 12.011 2.194751 -1.092353 -2.072153 + 19 H 1.0000 0 1.008 3.565039 -1.953547 -3.325134 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392637588278 0.00000000 0.00000000 + C 2 1 0 1.385357018036 121.43880972 0.00000000 + C 3 2 1 1.393991095466 121.02907341 0.39041533 + C 4 3 2 1.401935056018 117.52433687 358.38227852 + H 2 1 3 1.080990999959 119.88955695 179.95209778 + H 3 2 1 1.080658249436 119.26182786 180.27543466 + H 5 4 3 1.082369020992 119.28501647 182.16752987 + C 4 3 2 1.520599439230 125.79072255 182.96449017 + C 9 4 3 1.676730792077 113.70981080 0.00000000 + H 10 9 4 1.103392197511 126.09342126 79.34878092 + H 9 4 3 1.108063056462 105.78727843 259.45232508 + H 10 9 4 1.104127123314 114.15776239 216.15931090 + C 1 2 3 1.495367842454 123.10983244 179.97580853 + H 14 1 2 1.084730335475 114.13714875 181.41462353 + C 14 1 2 1.313658888950 127.06134139 1.03058695 + H 16 14 1 1.080301355650 123.06530547 359.14303451 + H 16 14 1 1.080965768326 121.32275979 181.26075509 + C 5 4 3 1.379202628103 121.24920939 1.94840477 + H 19 5 4 1.083109179172 119.53188748 179.83089278 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.631703645650 0.00000000 0.00000000 + C 2 1 0 2.617945361794 121.43880972 0.00000000 + C 3 2 1 2.634261403556 121.02907341 0.39041533 + C 4 3 2 2.649273313418 117.52433687 358.38227852 + H 2 1 3 2.042776943156 119.88955695 179.95209778 + H 3 2 1 2.042148135796 119.26182786 180.27543466 + H 5 4 3 2.045381025516 119.28501647 182.16752987 + C 4 3 2 2.873516499539 125.79072255 182.96449017 + C 9 4 3 3.168561997339 113.70981080 0.00000000 + H 10 9 4 2.085109071601 126.09342126 79.34878092 + H 9 4 3 2.093935715830 105.78727843 259.45232508 + H 10 9 4 2.086497880097 114.15776239 216.15931090 + C 1 2 3 2.825835691711 123.10983244 179.97580853 + H 14 1 2 2.049843263205 114.13714875 181.41462353 + C 14 1 2 2.482455533507 127.06134139 1.03058695 + H 16 14 1 2.041473704282 123.06530547 359.14303451 + H 16 14 1 2.042729262281 121.32275979 181.26075509 + C 5 4 3 2.606315250299 121.24920939 1.94840477 + H 19 5 4 2.046779721771 119.53188748 179.83089278 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5981610140 0.000000000000 0.01613468 0.00063074 0.0201430 0.7000 + 1 -379.5993213185 -0.001160304435 0.01655627 0.00065855 0.0186260 0.7000 + ***Turning on DIIS*** + 2 -379.6004515010 -0.001130182504 0.04800586 0.00196569 0.0168105 0.0000 + 3 -379.6132009247 -0.012749423742 0.03254744 0.00141058 0.0116547 0.0000 + 4 -379.6095973265 0.003603598204 0.01848148 0.00083995 0.0091025 0.0000 + 5 -379.6108001261 -0.001202799555 0.01166926 0.00058148 0.0045608 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -379.61150247 -0.0007023451 0.003013 0.003013 0.006448 0.000305 + *** Restarting incremental Fock matrix formation *** + 7 -379.60679839 0.0047040803 0.001046 0.002806 0.003181 0.000126 + 8 -379.60680902 -0.0000106321 0.000420 0.002425 0.002327 0.000136 + 9 -379.60681580 -0.0000067790 0.000120 0.000251 0.000680 0.000036 + 10 -379.60681662 -0.0000008135 0.000061 0.000188 0.000429 0.000025 + 11 -379.60681683 -0.0000002140 0.000017 0.000042 0.000062 0.000005 + 12 -379.60681684 -0.0000000135 0.000006 0.000014 0.000018 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.60681684 Eh -10329.62663 eV + Last Energy change ... -1.7079e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2294e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.606816844754 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000056463 -0.001250068 0.000035450 + 2 C : 0.000805797 0.000017336 0.000853136 + 3 C : -0.000147819 -0.001502740 -0.000199269 + 4 C : -0.040237879 -0.002296860 -0.003992627 + 5 C : 0.003927850 0.003446860 0.000995755 + 6 H : 0.000393724 0.000190005 -0.000460207 + 7 H : 0.000931113 -0.000483194 -0.000183957 + 8 H : 0.000351704 -0.000144522 0.000172816 + 9 C : 0.191603889 -0.050801841 -0.112622840 + 10 C : -0.123282524 0.029534740 0.090452596 + 11 H : 0.001976975 0.018485399 0.003130517 + 12 H : -0.031658229 -0.001743776 0.018601746 + 13 H : -0.004225137 0.005911268 0.002707585 + 14 C : -0.000479587 0.000493392 0.000313594 + 15 H : 0.000437673 -0.000143380 0.000323237 + 16 C : -0.001913777 -0.000556143 -0.002413678 + 17 H : 0.000937218 0.000112867 0.000879529 + 18 H : 0.000751821 0.000084421 0.000887036 + 19 C : -0.000584662 0.000579255 0.000567331 + 20 H : 0.000355387 0.000066981 -0.000047748 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.2822881699 +RMS gradient ... 0.0364432460 +MAX gradient ... 0.1916038889 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.863 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.715 sec ( 92.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.606816845 Eh +Current gradient norm .... 0.282288170 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.613744007 +Lowest eigenvalues of augmented Hessian: + -0.225408074 0.004672575 0.006992717 0.009493758 0.011525586 +Length of the computed step .... 1.286375239 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.225408 + iter: 1 x= -0.289376 g= 24.461727 f(x)= 1.564761 + iter: 2 x= -0.377561 g= 7.642214 f(x)= 0.673928 + iter: 3 x= -0.486690 g= 2.549604 f(x)= 0.278235 + iter: 4 x= -0.593601 g= 0.973708 f(x)= 0.104101 + iter: 5 x= -0.658002 g= 0.477067 f(x)= 0.030723 + iter: 6 x= -0.673055 g= 0.332932 f(x)= 0.005012 + iter: 7 x= -0.673678 g= 0.307894 f(x)= 0.000192 + iter: 8 x= -0.673679 g= 0.306913 f(x)= 0.000000 + iter: 9 x= -0.673679 g= 0.306911 f(x)= 0.000000 + iter: 10 x= -0.673679 g= 0.306911 f(x)= 0.000000 +The output lambda is .... -0.673679 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0508453185 RMS(Int)= 0.0315794043 + Iter 1: RMS(Cart)= 0.0021743110 RMS(Int)= 0.0006293444 + Iter 2: RMS(Cart)= 0.0001938894 RMS(Int)= 0.0000597759 + Iter 3: RMS(Cart)= 0.0000165560 RMS(Int)= 0.0000052198 + Iter 4: RMS(Cart)= 0.0000014744 RMS(Int)= 0.0000004773 + Iter 5: RMS(Cart)= 0.0000001336 RMS(Int)= 0.0000000456 + Iter 6: RMS(Cart)= 0.0000000121 RMS(Int)= 0.0000000044 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000725792 RMS(Int)= 0.0001866942 + Iter 1: RMS(Cart)= 0.0000362979 RMS(Int)= 0.0000933702 + Iter 2: RMS(Cart)= 0.0000181534 RMS(Int)= 0.0000466971 + Iter 3: RMS(Cart)= 0.0000090790 RMS(Int)= 0.0000233547 + Iter 4: RMS(Cart)= 0.0000045407 RMS(Int)= 0.0000116804 + Iter 5: RMS(Cart)= 0.0000022710 RMS(Int)= 0.0000058418 + Iter 6: RMS(Cart)= 0.0000011358 RMS(Int)= 0.0000029217 + Iter 7: RMS(Cart)= 0.0000005680 RMS(Int)= 0.0000014612 + Iter 8: RMS(Cart)= 0.0000002841 RMS(Int)= 0.0000007308 + Iter 9: RMS(Cart)= 0.0000001421 RMS(Int)= 0.0000003655 + Iter 10: RMS(Cart)= 0.0000000711 RMS(Int)= 0.0000001828 + Iter 11: RMS(Cart)= 0.0000000355 RMS(Int)= 0.0000000914 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0501939945 0.0000050000 NO + RMS gradient 0.0185901623 0.0001000000 NO + MAX gradient 0.1646039128 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2778817314 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1470 Max(Angles) 2.94 + Max(Dihed) 3.23 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3926 0.000102 0.0003 1.3929 + 2. B(C 2,C 1) 1.3854 0.000476 -0.0001 1.3853 + 3. B(C 3,C 2) 1.3940 0.000453 -0.0001 1.3939 + 4. B(C 4,C 3) 1.4019 0.000214 -0.0001 1.4019 + 5. B(H 5,C 1) 1.0810 -0.000610 0.0001 1.0811 + 6. B(H 6,C 2) 1.0807 -0.000928 0.0005 1.0812 + 7. B(H 7,C 4) 1.0824 0.000020 0.0001 1.0825 + 8. B(C 8,C 3) 1.5206 0.000827 -0.0012 1.5194 + 9. B(C 9,C 8) 1.6767 0.164604 -0.1470 1.5297 + 10. B(H 10,C 9) 1.1034 0.005628 -0.0052 1.0982 + 11. B(H 11,C 8) 1.1081 0.003528 -0.0033 1.1048 + 12. B(H 12,C 9) 1.1041 0.005966 -0.0057 1.0984 + 13. B(C 13,C 0) 1.4954 -0.000024 0.0002 1.4955 + 14. B(H 14,C 13) 1.0847 0.000141 -0.0000 1.0847 + 15. B(C 15,C 13) 1.3137 0.000009 0.0000 1.3137 + 16. B(H 16,C 15) 1.0803 -0.000033 0.0001 1.0804 + 17. B(H 17,C 15) 1.0810 -0.000006 0.0001 1.0810 + 18. B(C 18,C 0) 1.3980 0.000380 0.0002 1.3982 + 19. B(C 18,C 4) 1.3792 -0.000006 0.0001 1.3793 + 20. B(H 19,C 18) 1.0831 0.000239 -0.0001 1.0830 + 21. A(C 13,C 0,C 18) 119.34 0.000252 -0.03 119.31 + 22. A(C 1,C 0,C 18) 117.55 -0.000520 0.06 117.61 + 23. A(C 1,C 0,C 13) 123.11 0.000266 -0.03 123.08 + 24. A(C 0,C 1,C 2) 121.44 0.000416 -0.03 121.41 + 25. A(C 0,C 1,H 5) 119.89 -0.000383 0.04 119.93 + 26. A(C 2,C 1,H 5) 118.67 -0.000033 0.00 118.67 + 27. A(C 1,C 2,H 6) 119.26 0.000052 0.02 119.28 + 28. A(C 1,C 2,C 3) 121.03 -0.000396 -0.00 121.03 + 29. A(C 3,C 2,H 6) 119.71 0.000345 -0.01 119.70 + 30. A(C 2,C 3,C 8) 125.79 0.008095 -0.75 125.04 + 31. A(C 4,C 3,C 8) 116.54 -0.008510 0.78 117.32 + 32. A(C 2,C 3,C 4) 117.52 0.000259 -0.00 117.52 + 33. A(C 3,C 4,H 7) 119.29 0.000392 -0.02 119.26 + 34. A(H 7,C 4,C 18) 119.47 -0.000044 0.01 119.48 + 35. A(C 3,C 4,C 18) 121.25 -0.000349 0.01 121.26 + 36. A(C 3,C 8,C 9) 113.71 -0.033914 2.94 116.65 + 37. A(C 3,C 8,H 11) 105.79 -0.005584 0.77 106.56 + 38. A(C 9,C 8,H 11) 92.97 -0.024634 1.63 94.61 + 39. A(H 10,C 9,H 12) 107.25 -0.010362 1.01 108.25 + 40. A(C 8,C 9,H 10) 126.09 0.005093 -0.26 125.83 + 41. A(C 8,C 9,H 12) 114.16 0.001615 0.01 114.16 + 42. A(C 0,C 13,H 14) 114.14 -0.000082 0.01 114.14 + 43. A(C 0,C 13,C 15) 127.06 0.000454 -0.04 127.02 + 44. A(H 14,C 13,C 15) 118.80 -0.000374 0.04 118.84 + 45. A(C 13,C 15,H 16) 123.07 -0.000138 0.02 123.08 + 46. A(C 13,C 15,H 17) 121.32 0.000102 -0.01 121.31 + 47. A(H 16,C 15,H 17) 115.58 -0.000026 0.00 115.58 + 48. A(C 0,C 18,C 4) 121.18 0.000570 -0.08 121.10 + 49. A(C 0,C 18,H 19) 119.28 -0.000117 0.02 119.30 + 50. A(C 4,C 18,H 19) 119.53 -0.000457 0.04 119.58 + 51. D(C 2,C 1,C 0,C 13) 179.98 -0.000067 -0.01 179.96 + 52. D(C 2,C 1,C 0,C 18) 0.56 0.000267 0.02 0.58 + 53. D(H 5,C 1,C 0,C 13) -0.07 0.000080 0.02 -0.06 + 54. D(H 5,C 1,C 0,C 18) -179.49 0.000414 0.05 -179.44 + 55. D(C 3,C 2,C 1,H 5) -179.56 -0.000029 0.10 -179.47 + 56. D(C 3,C 2,C 1,C 0) 0.39 0.000116 0.13 0.52 + 57. D(H 6,C 2,C 1,H 5) 0.32 0.000588 -0.02 0.30 + 58. D(H 6,C 2,C 1,C 0) -179.72 0.000733 0.01 -179.71 + 59. D(C 4,C 3,C 2,H 6) 178.50 -0.001207 -0.18 178.32 + 60. D(C 4,C 3,C 2,C 1) -1.62 -0.000588 -0.28 -1.90 + 61. D(C 8,C 3,C 2,H 6) 3.08 0.001631 0.21 3.29 + 62. D(C 8,C 3,C 2,C 1) -177.04 0.002250 0.10 -176.93 + 63. D(H 7,C 4,C 3,C 2) -177.83 0.000881 0.22 -177.61 + 64. D(H 7,C 4,C 3,C 8) -1.99 -0.000958 -0.33 -2.32 + 65. D(C 18,C 4,C 3,C 2) 1.95 0.000680 0.28 2.23 + 66. D(C 18,C 4,C 3,C 8) 177.79 -0.001159 -0.27 177.52 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.021327 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -175.46 -0.018862 0.49 -174.97 + 69. D(H 11,C 8,C 3,C 2) -100.55 0.022390 -3.23 -103.78 + 70. D(H 11,C 8,C 3,C 4) 83.99 0.024855 -2.74 81.25 + 71. D(H 10,C 9,C 8,C 3) 79.35 0.023968 -2.44 76.91 + 72. D(H 10,C 9,C 8,H 11) -171.97 -0.000985 -0.42 -172.39 + 73. D(H 12,C 9,C 8,C 3) -143.84 0.014141 -1.01 -144.85 + 74. D(H 12,C 9,C 8,H 11) -35.16 -0.010812 1.01 -34.15 + 75. D(H 14,C 13,C 0,C 1) -178.59 0.000389 0.00 -178.58 + 76. D(H 14,C 13,C 0,C 18) 0.82 0.000045 -0.03 0.79 + 77. D(C 15,C 13,C 0,C 1) 1.03 -0.000035 0.03 1.06 + 78. D(C 15,C 13,C 0,C 18) -179.56 -0.000379 -0.00 -179.56 + 79. D(H 16,C 15,C 13,C 0) -0.86 -0.000882 0.07 -0.79 + 80. D(H 16,C 15,C 13,H 14) 178.74 -0.001322 0.10 178.85 + 81. D(H 17,C 15,C 13,C 0) -178.74 0.001235 -0.09 -178.83 + 82. D(H 17,C 15,C 13,H 14) 0.86 0.000795 -0.06 0.80 + 83. D(C 4,C 18,C 0,C 1) -0.23 -0.000173 -0.05 -0.27 + 84. D(H 19,C 18,C 4,C 3) 179.83 -0.000013 -0.10 179.73 + 85. D(H 19,C 18,C 0,C 1) 178.89 -0.000466 -0.08 178.81 + 86. D(H 19,C 18,C 0,C 13) -0.55 -0.000145 -0.04 -0.59 + 87. D(C 0,C 18,C 4,C 3) -1.05 -0.000304 -0.12 -1.18 + 88. D(C 4,C 18,C 0,C 13) -179.67 0.000148 -0.01 -179.68 + 89. D(C 0,C 18,C 4,H 7) 178.73 -0.000504 -0.06 178.66 + 90. D(H 19,C 18,C 4,H 7) -0.39 -0.000213 -0.04 -0.43 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 32 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.384756 -1.387297 -0.255298 + C -0.525340 -0.774643 0.602870 + C -0.679082 0.601827 0.628793 + C 0.066652 1.424246 -0.214172 + C 1.003789 0.809430 -1.056327 + H -1.129736 -1.376652 1.266982 + H -1.392159 1.041304 1.312403 + H 1.625298 1.424549 -1.694380 + C 0.020419 2.942926 -0.214557 + C -0.922838 3.599775 0.794766 + H -0.735098 3.712181 1.870982 + H -0.577939 3.236265 -1.095726 + H -1.399584 4.520150 0.431171 + C 0.581649 -2.868669 -0.313741 + H 1.344148 -3.187506 -1.016262 + C -0.055857 -3.779522 0.386022 + H -0.813899 -3.537877 1.117008 + H 0.174732 -4.830609 0.282672 + C 1.150175 -0.561857 -1.084456 + H 1.879915 -1.008021 -1.748754 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.727083 -2.621612 -0.482443 + 1 C 6.0000 0 12.011 -0.992750 -1.463864 1.139259 + 2 C 6.0000 0 12.011 -1.283279 1.137288 1.188247 + 3 C 6.0000 0 12.011 0.125954 2.691434 -0.404726 + 4 C 6.0000 0 12.011 1.896887 1.529602 -1.996168 + 5 H 1.0000 0 1.008 -2.134893 -2.601495 2.394250 + 6 H 1.0000 0 1.008 -2.630799 1.967780 2.480082 + 7 H 1.0000 0 1.008 3.071368 2.692007 -3.201913 + 8 C 6.0000 0 12.011 0.038587 5.561323 -0.405453 + 9 C 6.0000 0 12.011 -1.743911 6.802589 1.501891 + 10 H 1.0000 0 1.008 -1.389133 7.015006 3.535644 + 11 H 1.0000 0 1.008 -1.092146 6.115655 -2.070621 + 12 H 1.0000 0 1.008 -2.644831 8.541846 0.814795 + 13 C 6.0000 0 12.011 1.099157 -5.420999 -0.592884 + 14 H 1.0000 0 1.008 2.540071 -6.023513 -1.920457 + 15 C 6.0000 0 12.011 -0.105555 -7.142261 0.729476 + 16 H 1.0000 0 1.008 -1.538045 -6.685619 2.110839 + 17 H 1.0000 0 1.008 0.330195 -9.128528 0.534173 + 18 C 6.0000 0 12.011 2.173516 -1.061756 -2.049324 + 19 H 1.0000 0 1.008 3.552524 -1.904884 -3.304665 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.392864681375 0.00000000 0.00000000 + C 2 1 0 1.385272336506 121.40625237 0.00000000 + C 3 2 1 1.393944660858 121.03452351 0.53737968 + C 4 3 2 1.401944733395 117.52520428 358.08825562 + H 2 1 3 1.081089111514 119.92315839 179.99373851 + H 3 2 1 1.081175664396 119.27014808 180.31742425 + H 5 4 3 1.082476349231 119.25330014 182.37715449 + C 4 3 2 1.519383557424 125.00130568 183.12851632 + C 9 4 3 1.529679222120 116.60266082 0.00000000 + H 10 9 4 1.098235930432 125.81250230 76.83283280 + H 9 4 3 1.104780314516 106.38427350 256.20139244 + H 10 9 4 1.098444213296 114.14306476 215.08912738 + C 1 2 3 1.495541548945 123.07819291 179.96537914 + H 14 1 2 1.084710869258 114.14250540 181.41726380 + C 14 1 2 1.313672235173 127.01964613 1.06623886 + H 16 14 1 1.080444017866 123.07882680 359.21034097 + H 16 14 1 1.081034887714 121.31328403 181.16726660 + C 5 4 3 1.379365634609 121.27634964 2.22730006 + H 19 5 4 1.082993318698 119.57605923 179.74147598 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.632132789410 0.00000000 0.00000000 + C 2 1 0 2.617785336894 121.40625237 0.00000000 + C 3 2 1 2.634173654864 121.03452351 0.53737968 + C 4 3 2 2.649291601009 117.52520428 358.08825562 + H 2 1 3 2.042962347125 119.92315839 179.99373851 + H 3 2 1 2.043125908369 119.27014808 180.31742425 + H 5 4 3 2.045583846494 119.25330014 182.37715449 + C 4 3 2 2.871218815915 125.00130568 183.12851632 + C 9 4 3 2.890674802556 116.60266082 0.00000000 + H 10 9 4 2.075365138949 125.81250230 76.83283280 + H 9 4 3 2.087732232582 106.38427350 256.20139244 + H 10 9 4 2.075758736519 114.14306476 215.08912738 + C 1 2 3 2.826163949407 123.07819291 179.96537914 + H 14 1 2 2.049806477385 114.14250540 181.41726380 + C 14 1 2 2.482480754214 127.01964613 1.06623886 + H 16 14 1 2.041743296800 123.07882680 359.21034097 + H 16 14 1 2.042859878994 121.31328403 181.16726660 + C 5 4 3 2.606623287954 121.27634964 2.22730006 + H 19 5 4 2.046560777206 119.57605923 179.74147598 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.694e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.6514803151 0.000000000000 0.01681875 0.00063118 0.0169572 0.7000 + 1 -379.6525020030 -0.001021687828 0.01657110 0.00063235 0.0147390 0.7000 + ***Turning on DIIS*** + 2 -379.6534456657 -0.000943662729 0.04662198 0.00182439 0.0126079 0.0000 + 3 -379.6602399089 -0.006794243192 0.02523560 0.00105013 0.0081985 0.0000 + 4 -379.6581324797 0.002107429124 0.01373823 0.00054300 0.0059466 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -379.65946307 -0.0013305886 0.002288 0.002288 0.006807 0.000339 + *** Restarting incremental Fock matrix formation *** + 6 -379.65771722 0.0017458441 0.000904 0.002245 0.003497 0.000128 + 7 -379.65773216 -0.0000149368 0.000346 0.002150 0.002850 0.000156 + 8 -379.65774116 -0.0000089995 0.000112 0.000136 0.000578 0.000025 + 9 -379.65774161 -0.0000004444 0.000042 0.000076 0.000319 0.000015 + 10 -379.65774168 -0.0000000733 0.000016 0.000030 0.000035 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.65774168 Eh -10331.01237 eV + Last Energy change ... -4.4530e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3124e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.657741682785 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000014929 -0.001450918 0.000028001 + 2 C : 0.001263197 0.000198299 0.001130566 + 3 C : 0.000682880 -0.002619300 -0.000062439 + 4 C : -0.049288201 -0.001319714 -0.007961995 + 5 C : 0.004533817 0.002755157 0.001280918 + 6 H : 0.000247199 0.000128805 -0.000351002 + 7 H : 0.000598765 -0.000395146 -0.000264816 + 8 H : 0.000259413 -0.000159292 0.000050402 + 9 C : 0.196529554 -0.037143191 -0.086247751 + 10 C : -0.123514781 0.011413585 0.068615570 + 11 H : 0.007567385 0.022514753 0.001520811 + 12 H : -0.037967890 -0.001432644 0.020848558 + 13 H : -0.000814344 0.006521373 0.000818377 + 14 C : -0.000519755 0.000583916 0.000281076 + 15 H : 0.000436616 -0.000141825 0.000268638 + 16 C : -0.001733180 -0.000572993 -0.002265805 + 17 H : 0.000816574 0.000115038 0.000874285 + 18 H : 0.000691127 0.000077519 0.000828319 + 19 C : -0.000086463 0.000856057 0.000674939 + 20 H : 0.000313016 0.000070521 -0.000066652 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.2693991280 +RMS gradient ... 0.0347792779 +MAX gradient ... 0.1965295544 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.875 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.726 sec ( 92.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.657741683 Eh +Current gradient norm .... 0.269399128 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.748068266 +Lowest eigenvalues of augmented Hessian: + -0.133224007 0.005168247 0.009491165 0.011525175 0.011697560 +Length of the computed step .... 0.887113934 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.133224 + iter: 1 x= -0.205314 g= 9.668043 f(x)= 0.696971 + iter: 2 x= -0.296877 g= 3.180410 f(x)= 0.291208 + iter: 3 x= -0.389413 g= 1.194866 f(x)= 0.110567 + iter: 4 x= -0.447940 g= 0.572449 f(x)= 0.033504 + iter: 5 x= -0.462836 g= 0.389742 f(x)= 0.005806 + iter: 6 x= -0.463553 g= 0.356106 f(x)= 0.000256 + iter: 7 x= -0.463555 g= 0.354586 f(x)= 0.000001 + iter: 8 x= -0.463555 g= 0.354583 f(x)= 0.000000 + iter: 9 x= -0.463555 g= 0.354583 f(x)= 0.000000 +The output lambda is .... -0.463555 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0445334118 RMS(Int)= 0.0316186585 + Iter 1: RMS(Cart)= 0.0027539392 RMS(Int)= 0.0010083667 + Iter 2: RMS(Cart)= 0.0002736631 RMS(Int)= 0.0000957519 + Iter 3: RMS(Cart)= 0.0000222872 RMS(Int)= 0.0000082384 + Iter 4: RMS(Cart)= 0.0000018800 RMS(Int)= 0.0000007205 + Iter 5: RMS(Cart)= 0.0000001766 RMS(Int)= 0.0000000723 + Iter 6: RMS(Cart)= 0.0000000170 RMS(Int)= 0.0000000075 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000197901 RMS(Int)= 0.0000541028 + Iter 1: RMS(Cart)= 0.0000098121 RMS(Int)= 0.0000268248 + Iter 2: RMS(Cart)= 0.0000048650 RMS(Int)= 0.0000133001 + Iter 3: RMS(Cart)= 0.0000024121 RMS(Int)= 0.0000065944 + Iter 4: RMS(Cart)= 0.0000011960 RMS(Int)= 0.0000032696 + Iter 5: RMS(Cart)= 0.0000005930 RMS(Int)= 0.0000016211 + Iter 6: RMS(Cart)= 0.0000002940 RMS(Int)= 0.0000008038 + Iter 7: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000003985 + Iter 8: RMS(Cart)= 0.0000000723 RMS(Int)= 0.0000001976 + Iter 9: RMS(Cart)= 0.0000000358 RMS(Int)= 0.0000000980 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0509248380 0.0000050000 NO + RMS gradient 0.0163000760 0.0001000000 NO + MAX gradient 0.1361867076 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2511759316 0.0040000000 NO + ........................................................ + Max(Bonds) 0.1329 Max(Angles) 3.62 + Max(Dihed) 4.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3929 0.000090 0.0004 1.3933 + 2. B(C 2,C 1) 1.3853 0.000434 0.0001 1.3854 + 3. B(C 3,C 2) 1.3939 0.000904 -0.0001 1.3939 + 4. B(C 4,C 3) 1.4019 0.000943 -0.0008 1.4012 + 5. B(H 5,C 1) 1.0811 -0.000426 -0.0003 1.0808 + 6. B(H 6,C 2) 1.0812 -0.000723 -0.0001 1.0811 + 7. B(H 7,C 4) 1.0825 0.000029 0.0001 1.0826 + 8. B(C 8,C 3) 1.5194 0.000600 -0.0013 1.5181 + 9. B(C 9,C 8) 1.5297 0.136187 -0.1329 1.3968 + 10. B(H 10,C 9) 1.0982 0.005088 -0.0052 1.0930 + 11. B(H 11,C 8) 1.1048 0.003555 -0.0038 1.1010 + 12. B(H 12,C 9) 1.0984 0.005547 -0.0060 1.0925 + 13. B(C 13,C 0) 1.4955 -0.000101 0.0003 1.4959 + 14. B(H 14,C 13) 1.0847 0.000175 -0.0000 1.0847 + 15. B(C 15,C 13) 1.3137 0.000073 0.0001 1.3138 + 16. B(H 16,C 15) 1.0804 0.000044 0.0001 1.0805 + 17. B(H 17,C 15) 1.0810 -0.000007 0.0001 1.0811 + 18. B(C 18,C 0) 1.3981 0.000465 0.0003 1.3984 + 19. B(C 18,C 4) 1.3794 -0.000171 0.0004 1.3797 + 20. B(H 19,C 18) 1.0830 0.000223 -0.0001 1.0829 + 21. A(C 13,C 0,C 18) 119.31 0.000310 -0.03 119.28 + 22. A(C 1,C 0,C 18) 117.61 -0.000576 0.08 117.69 + 23. A(C 1,C 0,C 13) 123.08 0.000263 -0.04 123.03 + 24. A(C 0,C 1,C 2) 121.41 0.000514 -0.03 121.38 + 25. A(C 0,C 1,H 5) 119.92 -0.000385 0.04 119.97 + 26. A(C 2,C 1,H 5) 118.67 -0.000129 0.01 118.69 + 27. A(C 1,C 2,H 6) 119.27 -0.000077 0.02 119.29 + 28. A(C 1,C 2,C 3) 121.03 -0.000098 -0.03 121.00 + 29. A(C 3,C 2,H 6) 119.69 0.000177 0.00 119.70 + 30. A(C 2,C 3,C 8) 125.00 0.009323 -1.09 123.91 + 31. A(C 4,C 3,C 8) 117.29 -0.009108 1.00 118.29 + 32. A(C 2,C 3,C 4) 117.53 -0.000447 0.08 117.60 + 33. A(C 3,C 4,H 7) 119.25 0.000217 0.01 119.26 + 34. A(H 7,C 4,C 18) 119.47 -0.000252 0.03 119.50 + 35. A(C 3,C 4,C 18) 121.28 0.000034 -0.05 121.23 + 36. A(C 3,C 8,C 9) 116.60 -0.036574 3.62 120.22 + 37. A(C 3,C 8,H 11) 106.38 -0.004073 0.89 107.27 + 38. A(C 9,C 8,H 11) 94.49 -0.028525 2.59 97.08 + 39. A(H 10,C 9,H 12) 108.23 -0.008074 0.91 109.14 + 40. A(C 8,C 9,H 10) 125.81 0.001543 0.11 125.93 + 41. A(C 8,C 9,H 12) 114.14 -0.003063 0.73 114.87 + 42. A(C 0,C 13,H 14) 114.14 -0.000088 0.00 114.14 + 43. A(C 0,C 13,C 15) 127.02 0.000438 -0.04 126.98 + 44. A(H 14,C 13,C 15) 118.84 -0.000352 0.04 118.88 + 45. A(C 13,C 15,H 16) 123.08 -0.000118 0.02 123.10 + 46. A(C 13,C 15,H 17) 121.31 0.000099 -0.01 121.31 + 47. A(H 16,C 15,H 17) 115.58 -0.000034 -0.00 115.58 + 48. A(C 0,C 18,C 4) 121.11 0.000549 -0.09 121.03 + 49. A(C 0,C 18,H 19) 119.30 -0.000111 0.03 119.34 + 50. A(C 4,C 18,H 19) 119.58 -0.000442 0.03 119.60 + 51. D(C 2,C 1,C 0,C 13) 179.97 -0.000014 -0.03 179.93 + 52. D(C 2,C 1,C 0,C 18) 0.58 0.000339 0.03 0.62 + 53. D(H 5,C 1,C 0,C 13) -0.04 0.000099 0.01 -0.03 + 54. D(H 5,C 1,C 0,C 18) -179.42 0.000453 0.08 -179.34 + 55. D(C 3,C 2,C 1,H 5) -179.46 -0.000007 0.13 -179.33 + 56. D(C 3,C 2,C 1,C 0) 0.54 0.000105 0.19 0.73 + 57. D(H 6,C 2,C 1,H 5) 0.32 0.000679 -0.02 0.30 + 58. D(H 6,C 2,C 1,C 0) -179.68 0.000791 0.04 -179.64 + 59. D(C 4,C 3,C 2,H 6) 178.31 -0.001315 -0.28 178.03 + 60. D(C 4,C 3,C 2,C 1) -1.91 -0.000627 -0.43 -2.34 + 61. D(C 8,C 3,C 2,H 6) 3.35 0.002398 0.26 3.61 + 62. D(C 8,C 3,C 2,C 1) -176.87 0.003086 0.10 -176.77 + 63. D(H 7,C 4,C 3,C 2) -177.62 0.000994 0.35 -177.27 + 64. D(H 7,C 4,C 3,C 8) -2.27 -0.001514 -0.48 -2.74 + 65. D(C 18,C 4,C 3,C 2) 2.23 0.000729 0.45 2.67 + 66. D(C 18,C 4,C 3,C 8) 177.58 -0.001779 -0.38 177.20 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.025887 -0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -174.97 -0.022575 0.69 -174.28 + 69. D(H 11,C 8,C 3,C 2) -103.80 0.026216 -4.83 -108.63 + 70. D(H 11,C 8,C 3,C 4) 81.23 0.029528 -4.14 77.09 + 71. D(H 10,C 9,C 8,C 3) 76.83 0.032656 -3.95 72.88 + 72. D(H 10,C 9,C 8,H 11) -172.33 0.001779 -1.17 -173.50 + 73. D(H 12,C 9,C 8,C 3) -144.91 0.014519 -1.15 -146.06 + 74. D(H 12,C 9,C 8,H 11) -34.07 -0.016357 1.64 -32.43 + 75. D(H 14,C 13,C 0,C 1) -178.58 0.000377 0.01 -178.57 + 76. D(H 14,C 13,C 0,C 18) 0.79 0.000012 -0.05 0.74 + 77. D(C 15,C 13,C 0,C 1) 1.07 -0.000020 0.05 1.11 + 78. D(C 15,C 13,C 0,C 18) -179.56 -0.000385 -0.01 -179.57 + 79. D(H 16,C 15,C 13,C 0) -0.79 -0.000820 0.09 -0.70 + 80. D(H 16,C 15,C 13,H 14) 178.84 -0.001233 0.14 178.99 + 81. D(H 17,C 15,C 13,C 0) -178.83 0.001148 -0.13 -178.96 + 82. D(H 17,C 15,C 13,H 14) 0.80 0.000735 -0.07 0.73 + 83. D(C 4,C 18,C 0,C 1) -0.27 -0.000238 -0.07 -0.35 + 84. D(H 19,C 18,C 4,C 3) 179.74 -0.000046 -0.15 179.59 + 85. D(H 19,C 18,C 0,C 1) 178.82 -0.000503 -0.13 178.69 + 86. D(H 19,C 18,C 0,C 13) -0.58 -0.000163 -0.07 -0.66 + 87. D(C 0,C 18,C 4,C 3) -1.16 -0.000309 -0.20 -1.36 + 88. D(C 4,C 18,C 0,C 13) -179.68 0.000102 -0.02 -179.70 + 89. D(C 0,C 18,C 4,H 7) 178.69 -0.000574 -0.10 178.58 + 90. D(H 19,C 18,C 4,H 7) -0.41 -0.000311 -0.05 -0.46 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 33 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.378889 -1.381931 -0.249989 + C -0.535128 -0.780179 0.612252 + C -0.698199 0.595091 0.644249 + C 0.038224 1.425250 -0.199180 + C 0.982191 0.822568 -1.041294 + H -1.133843 -1.389092 1.274756 + H -1.412593 1.027192 1.330988 + H 1.599760 1.445883 -1.675449 + C -0.034543 2.941292 -0.169045 + C -0.875919 3.584539 0.741593 + H -0.711764 3.664217 1.819306 + H -0.565780 3.253106 -1.081619 + H -1.318859 4.514816 0.378429 + C 0.586273 -2.861943 -0.314855 + H 1.350326 -3.172411 -1.019361 + C -0.045298 -3.779632 0.381546 + H -0.805931 -3.546082 1.112572 + H 0.190839 -4.829032 0.272614 + C 1.138956 -0.547887 -1.075956 + H 1.872398 -0.985764 -1.741558 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.715996 -2.611472 -0.472410 + 1 C 6.0000 0 12.011 -1.011245 -1.474324 1.156988 + 2 C 6.0000 0 12.011 -1.319404 1.124559 1.217454 + 3 C 6.0000 0 12.011 0.072234 2.693331 -0.376395 + 4 C 6.0000 0 12.011 1.856072 1.554427 -1.967760 + 5 H 1.0000 0 1.008 -2.142653 -2.625003 2.408940 + 6 H 1.0000 0 1.008 -2.669415 1.941111 2.515204 + 7 H 1.0000 0 1.008 3.023108 2.732322 -3.166139 + 8 C 6.0000 0 12.011 -0.065276 5.558237 -0.319449 + 9 C 6.0000 0 12.011 -1.655248 6.773797 1.401408 + 10 H 1.0000 0 1.008 -1.345039 6.924366 3.437990 + 11 H 1.0000 0 1.008 -1.069169 6.147480 -2.043965 + 12 H 1.0000 0 1.008 -2.492281 8.531767 0.715128 + 13 C 6.0000 0 12.011 1.107896 -5.408288 -0.594990 + 14 H 1.0000 0 1.008 2.551747 -5.994988 -1.926313 + 15 C 6.0000 0 12.011 -0.085600 -7.142469 0.721017 + 16 H 1.0000 0 1.008 -1.522990 -6.701125 2.102457 + 17 H 1.0000 0 1.008 0.360633 -9.125549 0.515165 + 18 C 6.0000 0 12.011 2.152315 -1.035356 -2.033263 + 19 H 1.0000 0 1.008 3.538319 -1.862825 -3.291068 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393194266995 0.00000000 0.00000000 + C 2 1 0 1.385273646518 121.35431174 0.00000000 + C 3 2 1 1.393862876440 121.00475950 0.75411172 + C 4 3 2 1.401233301950 117.60742877 357.64468707 + H 2 1 3 1.080808877092 119.96356336 180.05664120 + H 3 2 1 1.081055903624 119.29329454 180.39053306 + H 5 4 3 1.082619727655 119.25409865 182.69844624 + C 4 3 2 1.518087429283 123.87914094 183.32697425 + C 9 4 3 1.396761516398 120.11401698 0.00000000 + H 10 9 4 1.093051211110 125.86803063 72.67071530 + H 9 4 3 1.101014317837 106.82799584 251.36610621 + H 10 9 4 1.092474013900 114.81293884 213.77309016 + C 1 2 3 1.495877347692 123.03377325 179.94625169 + H 14 1 2 1.084664391709 114.14340770 181.42447505 + C 14 1 2 1.313776602839 126.97530142 1.12008750 + H 16 14 1 1.080513430087 123.09686269 359.30044400 + H 16 14 1 1.081141876346 121.30531003 181.03979114 + C 5 4 3 1.379826962036 121.25318872 2.65279587 + H 19 5 4 1.082912440016 119.60340229 179.61231924 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.632755615970 0.00000000 0.00000000 + C 2 1 0 2.617787812457 121.35431174 0.00000000 + C 3 2 1 2.634019104711 121.00475950 0.75411172 + C 4 3 2 2.647947190415 117.60742877 357.64468707 + H 2 1 3 2.042432780815 119.96356336 180.05664120 + H 3 2 1 2.042899593309 119.29329454 180.39053306 + H 5 4 3 2.045854792448 119.25409865 182.69844624 + C 4 3 2 2.868769488694 123.87914094 183.32697425 + C 9 4 3 2.639496740394 120.11401698 0.00000000 + H 10 9 4 2.065567439349 125.86803063 72.67071530 + H 9 4 3 2.080615530238 106.82799584 251.36610621 + H 10 9 4 2.064476694697 114.81293884 213.77309016 + C 1 2 3 2.826798517075 123.03377325 179.94625169 + H 14 1 2 2.049718647546 114.14340770 181.42447505 + C 14 1 2 2.482677980518 126.97530142 1.12008750 + H 16 14 1 2.041874466889 123.09686269 359.30044400 + H 16 14 1 2.043062058208 121.30531003 181.03979114 + C 5 4 3 2.607495070448 121.25318872 2.65279587 + H 19 5 4 2.046407938647 119.60340229 179.61231924 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.694e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.6899050648 0.000000000000 0.01699346 0.00063773 0.0155210 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.69086898 -0.0009639109 0.003106 0.003106 0.053888 0.002051 + *** Restarting incremental Fock matrix formation *** + 2 -379.69415934 -0.0032903648 0.003798 0.003943 0.020117 0.000888 + 3 -379.69471282 -0.0005534817 0.001494 0.004663 0.015123 0.000714 + 4 -379.69487483 -0.0001620125 0.000342 0.000699 0.001964 0.000105 + 5 -379.69488245 -0.0000076181 0.000230 0.000531 0.001243 0.000064 + 6 -379.69488485 -0.0000023996 0.000032 0.000075 0.000234 0.000012 + 7 -379.69488493 -0.0000000794 0.000018 0.000053 0.000082 0.000005 + 8 -379.69488495 -0.0000000162 0.000007 0.000028 0.000040 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.69488495 Eh -10332.02309 eV + Last Energy change ... -2.9490e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3090e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.694884950880 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000230019 -0.001552353 0.000192371 + 2 C : 0.001396050 -0.000079392 0.001559273 + 3 C : 0.001027620 -0.002591796 0.001040495 + 4 C : -0.054051282 -0.000611281 -0.013971811 + 5 C : 0.004866473 0.001705948 0.001874317 + 6 H : 0.000271357 0.000321383 -0.000476034 + 7 H : 0.000591192 -0.000542701 -0.000597816 + 8 H : 0.000223979 -0.000125711 -0.000025921 + 9 C : 0.158818735 0.001518727 -0.018004694 + 10 C : -0.087604512 -0.027653708 0.009134385 + 11 H : 0.012696364 0.023703850 -0.000495914 + 12 H : -0.041621752 -0.000156938 0.021008393 + 13 H : 0.003031699 0.005034352 -0.001477452 + 14 C : -0.000389474 0.000567956 0.000127225 + 15 H : 0.000401464 -0.000096621 0.000220747 + 16 C : -0.001643963 -0.000576014 -0.001908061 + 17 H : 0.000696818 0.000088167 0.000817735 + 18 H : 0.000617969 0.000013506 0.000742206 + 19 C : 0.000612959 0.000954437 0.000328994 + 20 H : 0.000288322 0.000078188 -0.000088439 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.2004539379 +RMS gradient ... 0.0258784921 +MAX gradient ... 0.1588187350 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.886 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.737 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.694884951 Eh +Current gradient norm .... 0.200453938 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.805168645 +Lowest eigenvalues of augmented Hessian: + -0.061062702 0.006122239 0.009490296 0.011517620 0.011556030 +Length of the computed step .... 0.736548692 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.061063 + iter: 1 x= -0.103594 g= 10.639269 f(x)= 0.452504 + iter: 2 x= -0.154637 g= 3.633079 f(x)= 0.185441 + iter: 3 x= -0.198527 g= 1.493153 f(x)= 0.065535 + iter: 4 x= -0.218310 g= 0.831194 f(x)= 0.016444 + iter: 5 x= -0.220980 g= 0.661406 f(x)= 0.001766 + iter: 6 x= -0.221020 g= 0.642203 f(x)= 0.000026 + iter: 7 x= -0.221020 g= 0.641920 f(x)= 0.000000 + iter: 8 x= -0.221020 g= 0.641920 f(x)= 0.000000 +The output lambda is .... -0.221020 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0353791274 RMS(Int)= 0.0314265330 + Iter 1: RMS(Cart)= 0.0034217641 RMS(Int)= 0.0020021494 + Iter 2: RMS(Cart)= 0.0003767449 RMS(Int)= 0.0002193925 + Iter 3: RMS(Cart)= 0.0000364447 RMS(Int)= 0.0000269108 + Iter 4: RMS(Cart)= 0.0000042685 RMS(Int)= 0.0000028168 + Iter 5: RMS(Cart)= 0.0000005095 RMS(Int)= 0.0000003736 + Iter 6: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000412 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000303054 RMS(Int)= 0.0000914041 + Iter 1: RMS(Cart)= 0.0000153947 RMS(Int)= 0.0000464315 + Iter 2: RMS(Cart)= 0.0000078202 RMS(Int)= 0.0000235861 + Iter 3: RMS(Cart)= 0.0000039725 RMS(Int)= 0.0000119812 + Iter 4: RMS(Cart)= 0.0000020179 RMS(Int)= 0.0000060862 + Iter 5: RMS(Cart)= 0.0000010251 RMS(Int)= 0.0000030916 + Iter 6: RMS(Cart)= 0.0000005207 RMS(Int)= 0.0000015705 + Iter 7: RMS(Cart)= 0.0000002645 RMS(Int)= 0.0000007978 + Iter 8: RMS(Cart)= 0.0000001344 RMS(Int)= 0.0000004052 + Iter 9: RMS(Cart)= 0.0000000683 RMS(Int)= 0.0000002059 + Iter 10: RMS(Cart)= 0.0000000347 RMS(Int)= 0.0000001046 + Iter 11: RMS(Cart)= 0.0000000176 RMS(Int)= 0.0000000531 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0371432681 0.0000050000 NO + RMS gradient 0.0095735325 0.0001000000 NO + MAX gradient 0.0484649600 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1462661804 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0603 Max(Angles) 5.57 + Max(Dihed) 8.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3932 0.000190 0.0008 1.3940 + 2. B(C 2,C 1) 1.3853 0.000566 0.0003 1.3856 + 3. B(C 3,C 2) 1.3939 0.001376 0.0012 1.3951 + 4. B(C 4,C 3) 1.4012 0.001658 -0.0015 1.3997 + 5. B(H 5,C 1) 1.0808 -0.000623 -0.0014 1.0794 + 6. B(H 6,C 2) 1.0811 -0.000987 -0.0019 1.0792 + 7. B(H 7,C 4) 1.0826 0.000071 0.0002 1.0828 + 8. B(C 8,C 3) 1.5181 0.000472 -0.0022 1.5159 + 9. B(C 9,C 8) 1.3968 0.048465 -0.0603 1.3365 + 10. B(H 10,C 9) 1.0931 0.003146 -0.0044 1.0887 + 11. B(H 11,C 8) 1.1010 0.002625 -0.0039 1.0971 + 12. B(H 12,C 9) 1.0925 0.003549 -0.0061 1.0864 + 13. B(C 13,C 0) 1.4959 -0.000041 0.0005 1.4964 + 14. B(H 14,C 13) 1.0847 0.000167 -0.0001 1.0846 + 15. B(C 15,C 13) 1.3138 0.000305 0.0001 1.3139 + 16. B(H 16,C 15) 1.0805 0.000082 -0.0000 1.0805 + 17. B(H 17,C 15) 1.0811 0.000047 0.0001 1.0813 + 18. B(C 18,C 0) 1.3984 0.000868 0.0008 1.3992 + 19. B(C 18,C 4) 1.3798 -0.000088 0.0006 1.3804 + 20. B(H 19,C 18) 1.0829 0.000218 -0.0000 1.0829 + 21. A(C 13,C 0,C 18) 119.28 0.000358 -0.01 119.28 + 22. A(C 1,C 0,C 18) 117.68 -0.000539 0.10 117.78 + 23. A(C 1,C 0,C 13) 123.03 0.000177 -0.07 122.96 + 24. A(C 0,C 1,C 2) 121.35 0.000618 -0.01 121.34 + 25. A(C 0,C 1,H 5) 119.96 -0.000336 0.06 120.02 + 26. A(C 2,C 1,H 5) 118.68 -0.000282 0.05 118.73 + 27. A(C 1,C 2,H 6) 119.29 -0.000201 0.00 119.30 + 28. A(C 1,C 2,C 3) 121.00 0.000092 -0.09 120.92 + 29. A(C 3,C 2,H 6) 119.70 0.000113 0.03 119.73 + 30. A(C 2,C 3,C 8) 123.88 0.008574 -1.36 122.52 + 31. A(C 4,C 3,C 8) 118.28 -0.007926 1.09 119.37 + 32. A(C 2,C 3,C 4) 117.61 -0.000978 0.15 117.75 + 33. A(C 3,C 4,H 7) 119.25 -0.000001 0.12 119.38 + 34. A(H 7,C 4,C 18) 119.49 -0.000438 0.04 119.53 + 35. A(C 3,C 4,C 18) 121.25 0.000439 -0.17 121.08 + 36. A(C 3,C 8,C 9) 120.11 -0.033132 3.99 124.11 + 37. A(C 3,C 8,H 11) 106.83 -0.000441 1.53 108.35 + 38. A(C 9,C 8,H 11) 96.85 -0.030654 5.57 102.43 + 39. A(H 10,C 9,H 12) 109.06 -0.004414 1.10 110.16 + 40. A(C 8,C 9,H 10) 125.87 -0.000713 0.36 126.23 + 41. A(C 8,C 9,H 12) 114.81 -0.008179 2.05 116.86 + 42. A(C 0,C 13,H 14) 114.14 -0.000097 -0.02 114.12 + 43. A(C 0,C 13,C 15) 126.98 0.000359 -0.04 126.94 + 44. A(H 14,C 13,C 15) 118.88 -0.000264 0.06 118.94 + 45. A(C 13,C 15,H 16) 123.10 -0.000076 0.04 123.14 + 46. A(C 13,C 15,H 17) 121.31 0.000092 0.01 121.31 + 47. A(H 16,C 15,H 17) 115.58 -0.000058 -0.02 115.56 + 48. A(C 0,C 18,C 4) 121.05 0.000332 -0.10 120.95 + 49. A(C 0,C 18,H 19) 119.34 0.000002 0.09 119.43 + 50. A(C 4,C 18,H 19) 119.60 -0.000338 -0.07 119.53 + 51. D(C 2,C 1,C 0,C 13) 179.95 0.000026 -0.07 179.88 + 52. D(C 2,C 1,C 0,C 18) 0.63 0.000408 0.04 0.67 + 53. D(H 5,C 1,C 0,C 13) 0.00 0.000101 -0.05 -0.05 + 54. D(H 5,C 1,C 0,C 18) -179.32 0.000483 0.06 -179.26 + 55. D(C 3,C 2,C 1,H 5) -179.30 0.000072 0.20 -179.10 + 56. D(C 3,C 2,C 1,C 0) 0.75 0.000145 0.28 1.03 + 57. D(H 6,C 2,C 1,H 5) 0.33 0.000735 -0.04 0.29 + 58. D(H 6,C 2,C 1,C 0) -179.61 0.000808 0.04 -179.57 + 59. D(C 4,C 3,C 2,H 6) 178.01 -0.001432 -0.36 177.65 + 60. D(C 4,C 3,C 2,C 1) -2.36 -0.000767 -0.62 -2.98 + 61. D(C 8,C 3,C 2,H 6) 3.69 0.003028 0.24 3.94 + 62. D(C 8,C 3,C 2,C 1) -176.67 0.003693 -0.02 -176.69 + 63. D(H 7,C 4,C 3,C 2) -177.30 0.001195 0.57 -176.73 + 64. D(H 7,C 4,C 3,C 8) -2.66 -0.002068 -0.70 -3.36 + 65. D(C 18,C 4,C 3,C 2) 2.65 0.000893 0.71 3.36 + 66. D(C 18,C 4,C 3,C 8) 177.30 -0.002370 -0.57 176.73 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.028454 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -174.28 -0.024342 1.01 -173.28 + 69. D(H 11,C 8,C 3,C 2) -108.63 0.027707 -8.38 -117.01 + 70. D(H 11,C 8,C 3,C 4) 77.08 0.031819 -7.37 69.71 + 71. D(H 10,C 9,C 8,C 3) 72.67 0.038525 -6.97 65.70 + 72. D(H 10,C 9,C 8,H 11) -173.33 0.003969 -2.88 -176.20 + 73. D(H 12,C 9,C 8,C 3) -146.23 0.014223 -1.83 -148.06 + 74. D(H 12,C 9,C 8,H 11) -32.22 -0.020332 2.26 -29.96 + 75. D(H 14,C 13,C 0,C 1) -178.58 0.000363 -0.00 -178.58 + 76. D(H 14,C 13,C 0,C 18) 0.73 -0.000031 -0.09 0.65 + 77. D(C 15,C 13,C 0,C 1) 1.12 0.000005 0.07 1.19 + 78. D(C 15,C 13,C 0,C 18) -179.57 -0.000389 -0.01 -179.58 + 79. D(H 16,C 15,C 13,C 0) -0.70 -0.000732 0.15 -0.55 + 80. D(H 16,C 15,C 13,H 14) 178.98 -0.001105 0.28 179.26 + 81. D(H 17,C 15,C 13,C 0) -178.96 0.001025 -0.25 -179.21 + 82. D(H 17,C 15,C 13,H 14) 0.72 0.000653 -0.12 0.60 + 83. D(C 4,C 18,C 0,C 1) -0.33 -0.000289 -0.14 -0.47 + 84. D(H 19,C 18,C 4,C 3) 179.61 -0.000108 -0.23 179.38 + 85. D(H 19,C 18,C 0,C 1) 178.71 -0.000569 -0.28 178.44 + 86. D(H 19,C 18,C 0,C 13) -0.63 -0.000201 -0.19 -0.82 + 87. D(C 0,C 18,C 4,C 3) -1.34 -0.000386 -0.35 -1.70 + 88. D(C 4,C 18,C 0,C 13) -179.68 0.000079 -0.05 -179.73 + 89. D(C 0,C 18,C 4,H 7) 178.61 -0.000688 -0.21 178.40 + 90. D(H 19,C 18,C 4,H 7) -0.43 -0.000410 -0.09 -0.52 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 34 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.375033 -1.379621 -0.248392 + C -0.538027 -0.783075 0.619432 + C -0.707048 0.591578 0.651871 + C 0.017970 1.423255 -0.201793 + C 0.965465 0.828371 -1.043180 + H -1.128895 -1.394098 1.284735 + H -1.417389 1.020606 1.341788 + H 1.579118 1.454971 -1.678177 + C -0.080337 2.934875 -0.143467 + C -0.860007 3.593161 0.719658 + H -0.749581 3.602575 1.802664 + H -0.490630 3.263365 -1.106506 + H -1.265996 4.542551 0.382038 + C 0.589060 -2.859186 -0.313517 + H 1.350639 -3.166142 -1.022105 + C -0.036120 -3.778981 0.386126 + H -0.796786 -3.548759 1.118158 + H 0.201325 -4.827944 0.274372 + C 1.128759 -0.542173 -1.078202 + H 1.863443 -0.975327 -1.745500 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.708710 -2.607106 -0.469393 + 1 C 6.0000 0 12.011 -1.016723 -1.479797 1.170556 + 2 C 6.0000 0 12.011 -1.336127 1.117921 1.231857 + 3 C 6.0000 0 12.011 0.033959 2.689562 -0.381334 + 4 C 6.0000 0 12.011 1.824464 1.565395 -1.971325 + 5 H 1.0000 0 1.008 -2.133302 -2.634464 2.427798 + 6 H 1.0000 0 1.008 -2.678477 1.928665 2.535612 + 7 H 1.0000 0 1.008 2.984101 2.749496 -3.171294 + 8 C 6.0000 0 12.011 -0.151814 5.546110 -0.271113 + 9 C 6.0000 0 12.011 -1.625177 6.790089 1.359956 + 10 H 1.0000 0 1.008 -1.416502 6.807880 3.406542 + 11 H 1.0000 0 1.008 -0.927157 6.166866 -2.090994 + 12 H 1.0000 0 1.008 -2.392385 8.584177 0.721947 + 13 C 6.0000 0 12.011 1.113162 -5.403079 -0.592461 + 14 H 1.0000 0 1.008 2.552338 -5.983142 -1.931499 + 15 C 6.0000 0 12.011 -0.068256 -7.141240 0.729673 + 16 H 1.0000 0 1.008 -1.505707 -6.706183 2.113012 + 17 H 1.0000 0 1.008 0.380449 -9.123491 0.518487 + 18 C 6.0000 0 12.011 2.133046 -1.024558 -2.037507 + 19 H 1.0000 0 1.008 3.521398 -1.843100 -3.298518 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.393794889822 0.00000000 0.00000000 + C 2 1 0 1.385384808724 121.27779470 0.00000000 + C 3 2 1 1.395019843940 120.91872545 1.07781550 + C 4 3 2 1.399844382755 117.78992303 356.96383506 + H 2 1 3 1.079399944025 120.00569543 180.11122292 + H 3 2 1 1.079182453120 119.32370045 180.47758887 + H 5 4 3 1.082782612655 119.35144611 183.21238479 + C 4 3 2 1.515935537546 122.49531620 183.53935548 + C 9 4 3 1.336491570730 123.62977563 0.00000000 + H 10 9 4 1.088662661623 125.98298404 64.96876214 + H 9 4 3 1.097128744087 106.80020788 243.04452869 + H 10 9 4 1.086349866036 116.59997378 211.36070737 + C 1 2 3 1.496382948386 122.95541917 179.92236857 + H 14 1 2 1.084583782367 114.12340489 181.41362459 + C 14 1 2 1.313915024830 126.93750229 1.20804388 + H 16 14 1 1.080502363752 123.13191268 359.46197682 + H 16 14 1 1.081291229664 121.30485229 180.80034525 + C 5 4 3 1.380681892178 121.14080156 3.31358493 + H 19 5 4 1.082898645571 119.53325876 179.45010597 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.633890628622 0.00000000 0.00000000 + C 2 1 0 2.617997878582 121.27779470 0.00000000 + C 3 2 1 2.636205456432 120.91872545 1.07781550 + C 4 3 2 2.645322513515 117.78992303 356.96383506 + H 2 1 3 2.039770283178 120.00569543 180.11122292 + H 3 2 1 2.039359284931 119.32370045 180.47758887 + H 5 4 3 2.046162600489 119.35144611 183.21238479 + C 4 3 2 2.864703002640 122.49531620 183.53935548 + C 9 4 3 2.525603048974 123.62977563 0.00000000 + H 10 9 4 2.057274282694 125.98298404 64.96876214 + H 9 4 3 2.073272859978 106.80020788 243.04452869 + H 10 9 4 2.052903732430 116.59997378 211.36070737 + C 1 2 3 2.827753963919 122.95541917 179.92236857 + H 14 1 2 2.049566317966 114.12340489 181.41362459 + C 14 1 2 2.482939560173 126.93750229 1.20804388 + H 16 14 1 2.041853554546 123.13191268 359.46197682 + H 16 14 1 2.043344295075 121.30485229 180.80034525 + C 5 4 3 2.609110654281 121.14080156 3.31358493 + H 19 5 4 2.046381870924 119.53325876 179.45010597 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.694e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7126766691 0.000000000000 0.01255027 0.00052445 0.0176096 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.71343382 -0.0007571522 0.002641 0.002641 0.039029 0.001677 + *** Restarting incremental Fock matrix formation *** + 2 -379.71601758 -0.0025837564 0.003008 0.003189 0.013844 0.000682 + 3 -379.71641739 -0.0003998113 0.001022 0.002753 0.009724 0.000452 + 4 -379.71650507 -0.0000876785 0.000157 0.000320 0.000980 0.000051 + 5 -379.71650742 -0.0000023496 0.000093 0.000265 0.000713 0.000038 + 6 -379.71650800 -0.0000005867 0.000028 0.000046 0.000124 0.000006 + 7 -379.71650804 -0.0000000356 0.000010 0.000020 0.000033 0.000003 + 8 -379.71650804 -0.0000000046 0.000005 0.000024 0.000036 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.71650804 Eh -10332.61148 eV + Last Energy change ... -9.7748e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5604e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.716508044986 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000825180 -0.001742056 0.000766883 + 2 C : 0.000785413 -0.001553985 0.002432082 + 3 C : -0.000618319 -0.000032613 0.004290854 + 4 C : -0.049842277 -0.001376769 -0.023937047 + 5 C : 0.005168066 0.000719671 0.002797259 + 6 H : 0.000820955 0.001190141 -0.001284832 + 7 H : 0.001632134 -0.001392679 -0.001669083 + 8 H : 0.000348854 -0.000136671 -0.000020709 + 9 C : 0.114446595 0.028275282 0.035082101 + 10 C : -0.053223731 -0.044982795 -0.031019752 + 11 H : 0.013417698 0.021250226 -0.000405695 + 12 H : -0.037556177 -0.002908427 0.013380276 + 13 H : 0.003952283 0.001794062 0.000358978 + 14 C : -0.000160220 0.000258766 0.000039795 + 15 H : 0.000302368 0.000030788 0.000143587 + 16 C : -0.001457006 -0.000446949 -0.001285166 + 17 H : 0.000531229 -0.000008896 0.000653371 + 18 H : 0.000464042 -0.000118428 0.000596756 + 19 C : 0.001450861 0.000925831 -0.000757119 + 20 H : 0.000362413 0.000255503 -0.000162538 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1623026198 +RMS gradient ... 0.0209531781 +MAX gradient ... 0.1144465948 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.886 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.737 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.716508045 Eh +Current gradient norm .... 0.162302620 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.820733200 +Lowest eigenvalues of augmented Hessian: + -0.041954902 0.006017796 0.009490218 0.011494714 0.011530639 +Length of the computed step .... 0.696099124 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.041955 + iter: 1 x= -0.074039 g= 12.297335 f(x)= 0.394554 + iter: 2 x= -0.111555 g= 4.274045 f(x)= 0.160344 + iter: 3 x= -0.141442 g= 1.829041 f(x)= 0.054664 + iter: 4 x= -0.153041 g= 1.079786 f(x)= 0.012525 + iter: 5 x= -0.154236 g= 0.901357 f(x)= 0.001077 + iter: 6 x= -0.154247 g= 0.885306 f(x)= 0.000010 + iter: 7 x= -0.154247 g= 0.885161 f(x)= 0.000000 + iter: 8 x= -0.154247 g= 0.885161 f(x)= 0.000000 +The output lambda is .... -0.154247 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0430273144 RMS(Int)= 0.0313448279 + Iter 1: RMS(Cart)= 0.0034579973 RMS(Int)= 0.0024488479 + Iter 2: RMS(Cart)= 0.0004482280 RMS(Int)= 0.0002926684 + Iter 3: RMS(Cart)= 0.0000598995 RMS(Int)= 0.0000443634 + Iter 4: RMS(Cart)= 0.0000079055 RMS(Int)= 0.0000053926 + Iter 5: RMS(Cart)= 0.0000011287 RMS(Int)= 0.0000008207 + Iter 6: RMS(Cart)= 0.0000001455 RMS(Int)= 0.0000001027 + Iter 7: RMS(Cart)= 0.0000000218 RMS(Int)= 0.0000000157 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0003579629 RMS(Int)= 0.0011825133 + Iter 1: RMS(Cart)= 0.0001881875 RMS(Int)= 0.0006217392 + Iter 2: RMS(Cart)= 0.0000989448 RMS(Int)= 0.0003269163 + Iter 3: RMS(Cart)= 0.0000520261 RMS(Int)= 0.0001719011 + Iter 4: RMS(Cart)= 0.0000273567 RMS(Int)= 0.0000903915 + Iter 5: RMS(Cart)= 0.0000143851 RMS(Int)= 0.0000475314 + Iter 6: RMS(Cart)= 0.0000075642 RMS(Int)= 0.0000249940 + Iter 7: RMS(Cart)= 0.0000039776 RMS(Int)= 0.0000131429 + Iter 8: RMS(Cart)= 0.0000020916 RMS(Int)= 0.0000069111 + Iter 9: RMS(Cart)= 0.0000010999 RMS(Int)= 0.0000036342 + Iter 10: RMS(Cart)= 0.0000005783 RMS(Int)= 0.0000019110 + Iter 11: RMS(Cart)= 0.0000003041 RMS(Int)= 0.0000010049 + Iter 12: RMS(Cart)= 0.0000001599 RMS(Int)= 0.0000005284 + Iter 13: RMS(Cart)= 0.0000000841 RMS(Int)= 0.0000002779 + Iter 14: RMS(Cart)= 0.0000000442 RMS(Int)= 0.0000001461 + Iter 15: RMS(Cart)= 0.0000000233 RMS(Int)= 0.0000000768 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0216230941 0.0000050000 NO + RMS gradient 0.0069203158 0.0001000000 NO + MAX gradient 0.0334731992 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1511114007 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0062 Max(Angles) 5.85 + Max(Dihed) 8.66 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3938 0.000450 0.0005 1.3943 + 2. B(C 2,C 1) 1.3854 0.001109 -0.0006 1.3848 + 3. B(C 3,C 2) 1.3950 0.002154 0.0010 1.3960 + 4. B(C 4,C 3) 1.3998 0.002193 -0.0024 1.3974 + 5. B(H 5,C 1) 1.0794 -0.001915 -0.0004 1.0790 + 6. B(H 6,C 2) 1.0792 -0.002695 0.0009 1.0801 + 7. B(H 7,C 4) 1.0828 0.000131 -0.0000 1.0828 + 8. B(C 8,C 3) 1.5159 0.001427 -0.0038 1.5122 + 9. B(C 9,C 8) 1.3365 -0.009953 -0.0062 1.3303 + 10. B(H 10,C 9) 1.0887 0.001141 -0.0028 1.0859 + 11. B(H 11,C 8) 1.0971 0.001429 -0.0033 1.0938 + 12. B(H 12,C 9) 1.0863 -0.000021 -0.0019 1.0844 + 13. B(C 13,C 0) 1.4964 0.000229 0.0001 1.4965 + 14. B(H 14,C 13) 1.0846 0.000110 -0.0002 1.0844 + 15. B(C 15,C 13) 1.3139 0.000603 -0.0009 1.3130 + 16. B(H 16,C 15) 1.0805 0.000067 -0.0001 1.0804 + 17. B(H 17,C 15) 1.0813 0.000155 0.0000 1.0813 + 18. B(C 18,C 0) 1.3993 0.002220 -0.0008 1.3985 + 19. B(C 18,C 4) 1.3807 0.000338 0.0005 1.3812 + 20. B(H 19,C 18) 1.0829 0.000244 -0.0001 1.0828 + 21. A(C 13,C 0,C 18) 119.27 0.000465 -0.02 119.25 + 22. A(C 1,C 0,C 18) 117.77 -0.000337 0.07 117.85 + 23. A(C 1,C 0,C 13) 122.96 -0.000132 -0.04 122.92 + 24. A(C 0,C 1,C 2) 121.28 0.000688 -0.06 121.21 + 25. A(C 0,C 1,H 5) 120.01 -0.000193 0.03 120.04 + 26. A(C 2,C 1,H 5) 118.72 -0.000495 0.08 118.80 + 27. A(C 1,C 2,H 6) 119.32 -0.000265 0.01 119.33 + 28. A(C 1,C 2,C 3) 120.92 -0.000147 -0.02 120.90 + 29. A(C 3,C 2,H 6) 119.75 0.000417 -0.01 119.74 + 30. A(C 2,C 3,C 8) 122.50 0.004255 -0.93 121.56 + 31. A(C 4,C 3,C 8) 119.39 -0.003980 0.72 120.11 + 32. A(C 2,C 3,C 4) 117.79 -0.000726 0.11 117.90 + 33. A(C 3,C 4,H 7) 119.35 0.000049 0.12 119.47 + 34. A(H 7,C 4,C 18) 119.51 -0.000518 0.02 119.53 + 35. A(C 3,C 4,C 18) 121.14 0.000470 -0.15 120.99 + 36. A(C 3,C 8,C 9) 123.63 -0.020776 2.89 126.52 + 37. A(C 3,C 8,H 11) 106.80 -0.001711 2.00 108.80 + 38. A(C 9,C 8,H 11) 101.61 -0.023209 5.85 107.46 + 39. A(H 10,C 9,H 12) 109.85 -0.004405 1.54 111.39 + 40. A(C 8,C 9,H 10) 125.98 0.000593 -0.16 125.83 + 41. A(C 8,C 9,H 12) 116.60 -0.006585 1.66 118.26 + 42. A(C 0,C 13,H 14) 114.12 -0.000176 -0.01 114.12 + 43. A(C 0,C 13,C 15) 126.94 0.000266 -0.03 126.91 + 44. A(H 14,C 13,C 15) 118.94 -0.000091 0.04 118.98 + 45. A(C 13,C 15,H 16) 123.13 0.000018 0.03 123.17 + 46. A(C 13,C 15,H 17) 121.30 0.000097 0.00 121.31 + 47. A(H 16,C 15,H 17) 115.55 -0.000140 -0.01 115.55 + 48. A(C 0,C 18,C 4) 121.02 -0.000010 -0.01 121.01 + 49. A(C 0,C 18,H 19) 119.44 0.000376 0.06 119.50 + 50. A(C 4,C 18,H 19) 119.53 -0.000372 -0.10 119.44 + 51. D(C 2,C 1,C 0,C 13) 179.92 0.000040 -0.06 179.86 + 52. D(C 2,C 1,C 0,C 18) 0.69 0.000471 -0.00 0.69 + 53. D(H 5,C 1,C 0,C 13) 0.03 0.000063 0.00 0.03 + 54. D(H 5,C 1,C 0,C 18) -179.19 0.000494 0.06 -179.14 + 55. D(C 3,C 2,C 1,H 5) -179.03 0.000231 0.17 -178.86 + 56. D(C 3,C 2,C 1,C 0) 1.08 0.000254 0.27 1.35 + 57. D(H 6,C 2,C 1,H 5) 0.37 0.000741 -0.07 0.29 + 58. D(H 6,C 2,C 1,C 0) -179.52 0.000763 0.02 -179.50 + 59. D(C 4,C 3,C 2,H 6) 177.57 -0.001596 -0.25 177.31 + 60. D(C 4,C 3,C 2,C 1) -3.04 -0.001088 -0.50 -3.54 + 61. D(C 8,C 3,C 2,H 6) 4.14 0.003252 0.16 4.30 + 62. D(C 8,C 3,C 2,C 1) -176.46 0.003760 -0.10 -176.56 + 63. D(H 7,C 4,C 3,C 2) -176.79 0.001565 0.32 -176.47 + 64. D(H 7,C 4,C 3,C 8) -3.15 -0.002574 -0.34 -3.49 + 65. D(C 18,C 4,C 3,C 2) 3.31 0.001272 0.50 3.81 + 66. D(C 18,C 4,C 3,C 8) 176.95 -0.002867 -0.16 176.79 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.024593 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -173.32 -0.019887 0.56 -172.76 + 69. D(H 11,C 8,C 3,C 2) -116.96 0.023009 -8.63 -125.59 + 70. D(H 11,C 8,C 3,C 4) 69.72 0.027715 -8.07 61.65 + 71. D(H 10,C 9,C 8,C 3) 64.97 0.037590 -8.66 56.31 + 72. D(H 10,C 9,C 8,H 11) -175.62 0.002186 -2.79 -178.42 + 73. D(H 12,C 9,C 8,C 3) -148.64 0.014831 -2.94 -151.58 + 74. D(H 12,C 9,C 8,H 11) -29.23 -0.020573 2.92 -26.31 + 75. D(H 14,C 13,C 0,C 1) -178.59 0.000333 -0.03 -178.61 + 76. D(H 14,C 13,C 0,C 18) 0.63 -0.000110 -0.06 0.57 + 77. D(C 15,C 13,C 0,C 1) 1.21 0.000062 0.06 1.26 + 78. D(C 15,C 13,C 0,C 18) -179.57 -0.000381 0.02 -179.55 + 79. D(H 16,C 15,C 13,C 0) -0.54 -0.000572 0.17 -0.37 + 80. D(H 16,C 15,C 13,H 14) 179.25 -0.000855 0.28 179.53 + 81. D(H 17,C 15,C 13,C 0) -179.20 0.000786 -0.25 -179.45 + 82. D(H 17,C 15,C 13,H 14) 0.59 0.000504 -0.14 0.45 + 83. D(C 4,C 18,C 0,C 1) -0.42 -0.000304 -0.10 -0.52 + 84. D(H 19,C 18,C 4,C 3) 179.45 -0.000207 -0.18 179.27 + 85. D(H 19,C 18,C 0,C 1) 178.50 -0.000700 -0.15 178.36 + 86. D(H 19,C 18,C 0,C 13) -0.75 -0.000282 -0.12 -0.87 + 87. D(C 0,C 18,C 4,C 3) -1.62 -0.000595 -0.23 -1.85 + 88. D(C 4,C 18,C 0,C 13) -179.68 0.000114 -0.07 -179.75 + 89. D(C 0,C 18,C 4,H 7) 178.48 -0.000890 -0.04 178.44 + 90. D(H 19,C 18,C 4,H 7) -0.45 -0.000501 0.01 -0.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 35 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.372529 -1.378418 -0.248021 + C -0.535586 -0.782865 0.626332 + C -0.706481 0.590918 0.656062 + C 0.006913 1.420759 -0.210681 + C 0.951875 0.829052 -1.053235 + H -1.118585 -1.393747 1.298022 + H -1.412202 1.021669 1.351012 + H 1.559904 1.455119 -1.694117 + C -0.108578 2.926812 -0.138902 + C -0.866135 3.608333 0.716205 + H -0.828996 3.526319 1.798471 + H -0.381934 3.279561 -1.137568 + H -1.230697 4.582641 0.409918 + C 0.589897 -2.857708 -0.311354 + H 1.346106 -3.164236 -1.025611 + C -0.028033 -3.776374 0.394409 + H -0.786057 -3.546600 1.129115 + H 0.208260 -4.825405 0.280835 + C 1.117942 -0.541908 -1.085023 + H 1.849857 -0.973920 -1.755870 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.703979 -2.604833 -0.468691 + 1 C 6.0000 0 12.011 -1.012111 -1.479401 1.183595 + 2 C 6.0000 0 12.011 -1.335055 1.116673 1.239777 + 3 C 6.0000 0 12.011 0.013063 2.684845 -0.398130 + 4 C 6.0000 0 12.011 1.798782 1.566681 -1.990325 + 5 H 1.0000 0 1.008 -2.113819 -2.633800 2.452906 + 6 H 1.0000 0 1.008 -2.668674 1.930674 2.553043 + 7 H 1.0000 0 1.008 2.947792 2.749776 -3.201417 + 8 C 6.0000 0 12.011 -0.205183 5.530873 -0.262486 + 9 C 6.0000 0 12.011 -1.636758 6.818761 1.353432 + 10 H 1.0000 0 1.008 -1.566575 6.663778 3.398618 + 11 H 1.0000 0 1.008 -0.721751 6.197473 -2.149692 + 12 H 1.0000 0 1.008 -2.325680 8.659936 0.774634 + 13 C 6.0000 0 12.011 1.114745 -5.400286 -0.588374 + 14 H 1.0000 0 1.008 2.543772 -5.979540 -1.938123 + 15 C 6.0000 0 12.011 -0.052976 -7.136314 0.745325 + 16 H 1.0000 0 1.008 -1.485433 -6.702103 2.133718 + 17 H 1.0000 0 1.008 0.393554 -9.118695 0.530701 + 18 C 6.0000 0 12.011 2.112605 -1.024057 -2.050397 + 19 H 1.0000 0 1.008 3.495723 -1.840442 -3.318114 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394219740171 0.00000000 0.00000000 + C 2 1 0 1.384691243373 121.17442236 0.00000000 + C 3 2 1 1.395997518347 120.88791333 1.36752387 + C 4 3 2 1.397485592830 117.91681207 356.41270276 + H 2 1 3 1.078995790958 120.03226016 180.18058312 + H 3 2 1 1.080066938323 119.34932561 180.50834688 + H 5 4 3 1.082769355955 119.45569317 183.53925887 + C 4 3 2 1.512178968389 121.56960290 183.52204044 + C 9 4 3 1.330252401312 125.75043148 0.00000000 + H 10 9 4 1.086003942727 125.62218615 55.79959921 + H 9 4 3 1.093841622662 107.27325534 234.24472926 + H 10 9 4 1.084431894158 118.04655395 208.00943110 + C 1 2 3 1.496515945271 122.91465718 179.90112763 + H 14 1 2 1.084423098879 114.11524628 181.38491434 + C 14 1 2 1.312968946170 126.90743681 1.27647777 + H 16 14 1 1.080365524381 123.15839214 359.63461728 + H 16 14 1 1.081295289401 121.29880402 180.55536443 + C 5 4 3 1.381347131877 121.02361534 3.81827746 + H 19 5 4 1.082759815640 119.44026315 179.30343870 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.634693479430 0.00000000 0.00000000 + C 2 1 0 2.616687230015 121.17442236 0.00000000 + C 3 2 1 2.638052993310 120.88791333 1.36752387 + C 4 3 2 2.640865046549 117.91681207 356.41270276 + H 2 1 3 2.039006544565 120.03226016 180.18058312 + H 3 2 1 2.041030719734 119.34932561 180.50834688 + H 5 4 3 2.046137548958 119.45569317 183.53925887 + C 4 3 2 2.857604115730 121.56960290 183.52204044 + C 9 4 3 2.513812727471 125.75043148 0.00000000 + H 10 9 4 2.052250032113 125.62218615 55.79959921 + H 9 4 3 2.067061100715 107.27325534 234.24472926 + H 10 9 4 2.049279290848 118.04655395 208.00943110 + C 1 2 3 2.828005291609 122.91465718 179.90112763 + H 14 1 2 2.049262670180 114.11524628 181.38491434 + C 14 1 2 2.481151730605 126.90743681 1.27647777 + H 16 14 1 2.041594965610 123.15839214 359.63461728 + H 16 14 1 2.043351966867 121.29880402 180.55536443 + C 5 4 3 2.610367775125 121.02361534 3.81827746 + H 19 5 4 2.046119520375 119.44026315 179.30343870 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.693e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7297664168 0.000000000000 0.00955205 0.00040374 0.0169289 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.73042042 -0.0006540057 0.002352 0.002352 0.031953 0.001325 + *** Restarting incremental Fock matrix formation *** + 2 -379.73274906 -0.0023286370 0.003147 0.004503 0.015278 0.000602 + 3 -379.73318796 -0.0004389046 0.001575 0.003996 0.011174 0.000441 + 4 -379.73329197 -0.0001040014 0.000152 0.000305 0.000648 0.000035 + 5 -379.73329329 -0.0000013200 0.000065 0.000168 0.000492 0.000025 + 6 -379.73329356 -0.0000002697 0.000027 0.000042 0.000075 0.000005 + 7 -379.73329357 -0.0000000155 0.000007 0.000012 0.000028 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.73329357 Eh -10333.06824 eV + Last Energy change ... -2.6292e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4945e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.733293573352 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001052053 -0.001200251 0.000967121 + 2 C : 0.000688061 -0.002197257 0.002126456 + 3 C : -0.000023682 0.001619280 0.004967100 + 4 C : -0.041564952 -0.002772397 -0.030996296 + 5 C : 0.004823768 0.000194049 0.004055621 + 6 H : 0.000913411 0.001469899 -0.001520836 + 7 H : 0.001052313 -0.001041903 -0.000998453 + 8 H : 0.000405245 -0.000194256 0.000088316 + 9 C : 0.096168439 0.022488177 0.041072065 + 10 C : -0.046150013 -0.030772120 -0.027066587 + 11 H : 0.011998596 0.016844001 0.001121750 + 12 H : -0.030692790 -0.005955094 0.005588453 + 13 H : 0.002162750 0.000743023 0.001476815 + 14 C : -0.000657604 -0.000935947 0.000787675 + 15 H : 0.000138999 0.000094130 0.000132874 + 16 C : -0.000476107 0.000808314 -0.001527814 + 17 H : 0.000436148 -0.000072228 0.000398583 + 18 H : 0.000324736 -0.000121279 0.000414060 + 19 C : 0.001169898 0.000570194 -0.000938820 + 20 H : 0.000334837 0.000431665 -0.000148081 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1396042268 +RMS gradient ... 0.0180228282 +MAX gradient ... 0.0961684392 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.890 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.741 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.733293573 Eh +Current gradient norm .... 0.139604227 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.810656039 +Lowest eigenvalues of augmented Hessian: + -0.035429768 0.005180202 0.009490921 0.011526562 0.011645407 +Length of the computed step .... 0.722282489 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.035430 + iter: 1 x= -0.061981 g= 16.258660 f(x)= 0.431692 + iter: 2 x= -0.092945 g= 5.641673 f(x)= 0.174688 + iter: 3 x= -0.118367 g= 2.374519 f(x)= 0.060366 + iter: 4 x= -0.128937 g= 1.364737 f(x)= 0.014425 + iter: 5 x= -0.130175 g= 1.114913 f(x)= 0.001380 + iter: 6 x= -0.130189 g= 1.089800 f(x)= 0.000016 + iter: 7 x= -0.130189 g= 1.089514 f(x)= 0.000000 + iter: 8 x= -0.130189 g= 1.089514 f(x)= 0.000000 +The output lambda is .... -0.130189 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0479886563 RMS(Int)= 0.0315511304 + Iter 1: RMS(Cart)= 0.0034339073 RMS(Int)= 0.6617638117 + Iter 2: RMS(Cart)= 0.0005047299 RMS(Int)= 0.0003212697 + Iter 3: RMS(Cart)= 0.0000672164 RMS(Int)= 0.0000534795 + Iter 4: RMS(Cart)= 0.0000099973 RMS(Int)= 0.0000066999 + Iter 5: RMS(Cart)= 0.0000014216 RMS(Int)= 0.0000011185 + Iter 6: RMS(Cart)= 0.0000002085 RMS(Int)= 0.0000001471 + Iter 7: RMS(Cart)= 0.0000000312 RMS(Int)= 0.0000000245 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0009077096 RMS(Int)= 0.0031269076 + Iter 1: RMS(Cart)= 0.0004831366 RMS(Int)= 0.0016647553 + Iter 2: RMS(Cart)= 0.0002572204 RMS(Int)= 0.0008864335 + Iter 3: RMS(Cart)= 0.0001369623 RMS(Int)= 0.0004720351 + Iter 4: RMS(Cart)= 0.0000729339 RMS(Int)= 0.0002513736 + Iter 5: RMS(Cart)= 0.0000388396 RMS(Int)= 0.0001338672 + Iter 6: RMS(Cart)= 0.0000206837 RMS(Int)= 0.0000712908 + Iter 7: RMS(Cart)= 0.0000110151 RMS(Int)= 0.0000379661 + Iter 8: RMS(Cart)= 0.0000058661 RMS(Int)= 0.0000202190 + Iter 9: RMS(Cart)= 0.0000031240 RMS(Int)= 0.0000107677 + Iter 10: RMS(Cart)= 0.0000016637 RMS(Int)= 0.0000057344 + Iter 11: RMS(Cart)= 0.0000008860 RMS(Int)= 0.0000030539 + Iter 12: RMS(Cart)= 0.0000004719 RMS(Int)= 0.0000016264 + Iter 13: RMS(Cart)= 0.0000002513 RMS(Int)= 0.0000008661 + Iter 14: RMS(Cart)= 0.0000001338 RMS(Int)= 0.0000004613 + Iter 15: RMS(Cart)= 0.0000000713 RMS(Int)= 0.0000002456 + Iter 16: RMS(Cart)= 0.0000000380 RMS(Int)= 0.0000001308 + Iter 17: RMS(Cart)= 0.0000000202 RMS(Int)= 0.0000000697 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0167855284 0.0000050000 NO + RMS gradient 0.0054116936 0.0001000000 NO + MAX gradient 0.0286531303 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1773975146 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0068 Max(Angles) 4.10 + Max(Dihed) 10.16 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3942 0.000054 0.0010 1.3952 + 2. B(C 2,C 1) 1.3847 0.001095 -0.0017 1.3830 + 3. B(C 3,C 2) 1.3960 0.001719 -0.0002 1.3958 + 4. B(C 4,C 3) 1.3975 0.001273 -0.0021 1.3954 + 5. B(H 5,C 1) 1.0790 -0.002272 0.0021 1.0811 + 6. B(H 6,C 2) 1.0801 -0.001746 0.0018 1.0819 + 7. B(H 7,C 4) 1.0828 0.000063 0.0000 1.0828 + 8. B(C 8,C 3) 1.5122 0.001830 -0.0051 1.5070 + 9. B(C 9,C 8) 1.3303 -0.004266 -0.0068 1.3234 + 10. B(H 10,C 9) 1.0860 0.000256 -0.0018 1.0842 + 11. B(H 11,C 8) 1.0938 0.000648 -0.0024 1.0914 + 12. B(H 12,C 9) 1.0844 -0.000477 -0.0003 1.0841 + 13. B(C 13,C 0) 1.4965 0.000182 -0.0001 1.4964 + 14. B(H 14,C 13) 1.0844 -0.000017 0.0000 1.0845 + 15. B(C 15,C 13) 1.3130 -0.000949 0.0000 1.3130 + 16. B(H 16,C 15) 1.0804 -0.000050 0.0001 1.0804 + 17. B(H 17,C 15) 1.0813 0.000145 -0.0001 1.0812 + 18. B(C 18,C 0) 1.3986 0.002095 -0.0024 1.3962 + 19. B(C 18,C 4) 1.3813 0.000256 0.0007 1.3821 + 20. B(H 19,C 18) 1.0828 0.000146 -0.0002 1.0826 + 21. A(C 13,C 0,C 18) 119.24 0.000424 -0.06 119.18 + 22. A(C 1,C 0,C 18) 117.84 -0.000179 0.03 117.87 + 23. A(C 1,C 0,C 13) 122.91 -0.000250 0.02 122.93 + 24. A(C 0,C 1,C 2) 121.17 0.000562 -0.16 121.02 + 25. A(C 0,C 1,H 5) 120.03 -0.000028 0.00 120.03 + 26. A(C 2,C 1,H 5) 118.79 -0.000534 0.12 118.91 + 27. A(C 1,C 2,H 6) 119.35 -0.000160 0.03 119.38 + 28. A(C 1,C 2,C 3) 120.89 -0.000424 0.10 120.99 + 29. A(C 3,C 2,H 6) 119.76 0.000588 -0.09 119.67 + 30. A(C 2,C 3,C 8) 121.57 -0.000164 -0.25 121.32 + 31. A(C 4,C 3,C 8) 120.13 -0.000165 0.19 120.32 + 32. A(C 2,C 3,C 4) 117.92 -0.000186 0.01 117.93 + 33. A(C 3,C 4,H 7) 119.46 0.000191 0.01 119.47 + 34. A(H 7,C 4,C 18) 119.52 -0.000440 0.04 119.56 + 35. A(C 3,C 4,C 18) 121.02 0.000250 -0.05 120.97 + 36. A(C 3,C 8,C 9) 125.75 -0.009241 1.29 127.04 + 37. A(C 3,C 8,H 11) 107.27 -0.005445 2.20 109.47 + 38. A(C 9,C 8,H 11) 106.22 -0.014627 4.10 110.32 + 39. A(H 10,C 9,H 12) 111.15 -0.004711 1.61 112.76 + 40. A(C 8,C 9,H 10) 125.62 0.001752 -0.59 125.03 + 41. A(C 8,C 9,H 12) 118.05 -0.003556 1.01 119.06 + 42. A(C 0,C 13,H 14) 114.12 -0.000149 0.01 114.13 + 43. A(C 0,C 13,C 15) 126.91 0.000137 -0.03 126.88 + 44. A(H 14,C 13,C 15) 118.98 0.000011 0.01 118.99 + 45. A(C 13,C 15,H 16) 123.16 0.000074 0.01 123.17 + 46. A(C 13,C 15,H 17) 121.30 0.000051 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.54 -0.000138 0.01 115.55 + 48. A(C 0,C 18,C 4) 121.05 -0.000114 0.07 121.12 + 49. A(C 0,C 18,H 19) 119.50 0.000577 -0.05 119.45 + 50. A(C 4,C 18,H 19) 119.44 -0.000471 0.00 119.44 + 51. D(C 2,C 1,C 0,C 13) 179.90 0.000019 -0.02 179.88 + 52. D(C 2,C 1,C 0,C 18) 0.72 0.000483 -0.06 0.66 + 53. D(H 5,C 1,C 0,C 13) 0.08 0.000032 0.17 0.25 + 54. D(H 5,C 1,C 0,C 18) -179.10 0.000497 0.14 -178.97 + 55. D(C 3,C 2,C 1,H 5) -178.81 0.000381 0.06 -178.75 + 56. D(C 3,C 2,C 1,C 0) 1.37 0.000394 0.24 1.61 + 57. D(H 6,C 2,C 1,H 5) 0.33 0.000664 -0.09 0.24 + 58. D(H 6,C 2,C 1,C 0) -179.49 0.000677 0.09 -179.40 + 59. D(C 4,C 3,C 2,H 6) 177.28 -0.001703 -0.16 177.11 + 60. D(C 4,C 3,C 2,C 1) -3.59 -0.001425 -0.26 -3.85 + 61. D(C 8,C 3,C 2,H 6) 4.38 0.003053 0.18 4.56 + 62. D(C 8,C 3,C 2,C 1) -176.48 0.003330 0.07 -176.41 + 63. D(H 7,C 4,C 3,C 2) -176.46 0.001861 -0.15 -176.61 + 64. D(H 7,C 4,C 3,C 8) -3.46 -0.002824 0.16 -3.31 + 65. D(C 18,C 4,C 3,C 2) 3.82 0.001635 0.10 3.92 + 66. D(C 18,C 4,C 3,C 8) 176.82 -0.003049 0.41 177.22 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.019291 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -172.74 -0.014430 -0.05 -172.78 + 69. D(H 11,C 8,C 3,C 2) -125.76 0.017421 -7.87 -133.63 + 70. D(H 11,C 8,C 3,C 4) 61.51 0.022282 -7.92 53.59 + 71. D(H 10,C 9,C 8,C 3) 55.80 0.032571 -10.16 45.64 + 72. D(H 10,C 9,C 8,H 11) -178.01 -0.000056 -1.88 -179.89 + 73. D(H 12,C 9,C 8,C 3) -151.99 0.014757 -3.83 -155.82 + 74. D(H 12,C 9,C 8,H 11) -25.80 -0.017870 4.46 -21.34 + 75. D(H 14,C 13,C 0,C 1) -178.62 0.000297 -0.01 -178.63 + 76. D(H 14,C 13,C 0,C 18) 0.56 -0.000178 0.02 0.58 + 77. D(C 15,C 13,C 0,C 1) 1.28 0.000116 0.02 1.30 + 78. D(C 15,C 13,C 0,C 18) -179.55 -0.000360 0.06 -179.49 + 79. D(H 16,C 15,C 13,C 0) -0.37 -0.000403 0.10 -0.27 + 80. D(H 16,C 15,C 13,H 14) 179.52 -0.000593 0.11 179.63 + 81. D(H 17,C 15,C 13,C 0) -179.44 0.000541 -0.09 -179.54 + 82. D(H 17,C 15,C 13,H 14) 0.44 0.000351 -0.08 0.36 + 83. D(C 4,C 18,C 0,C 1) -0.49 -0.000295 -0.03 -0.52 + 84. D(H 19,C 18,C 4,C 3) 179.30 -0.000306 -0.11 179.19 + 85. D(H 19,C 18,C 0,C 1) 178.38 -0.000790 0.13 178.51 + 86. D(H 19,C 18,C 0,C 13) -0.84 -0.000337 0.10 -0.74 + 87. D(C 0,C 18,C 4,C 3) -1.83 -0.000789 0.03 -1.79 + 88. D(C 4,C 18,C 0,C 13) -179.71 0.000157 -0.07 -179.77 + 89. D(C 0,C 18,C 4,H 7) 178.45 -0.001016 0.29 178.74 + 90. D(H 19,C 18,C 4,H 7) -0.42 -0.000534 0.14 -0.27 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 36 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.369285 -1.375635 -0.246484 + C -0.532942 -0.780565 0.635893 + C -0.704131 0.591621 0.663204 + C -0.002947 1.420693 -0.213815 + C 0.935354 0.830649 -1.061413 + H -1.108027 -1.392816 1.316565 + H -1.404874 1.024855 1.364424 + H 1.534131 1.456448 -1.711245 + C -0.125947 2.921020 -0.142671 + C -0.868278 3.612745 0.706948 + H -0.924699 3.431929 1.774853 + H -0.263165 3.316886 -1.150658 + H -1.191290 4.610633 0.432520 + C 0.589893 -2.854355 -0.310145 + H 1.340338 -3.159966 -1.030894 + C -0.019845 -3.773438 0.402211 + H -0.773099 -3.544536 1.142198 + H 0.216870 -4.822053 0.286688 + C 1.103922 -0.540692 -1.090567 + H 1.829451 -0.973422 -1.767612 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.697847 -2.599574 -0.465788 + 1 C 6.0000 0 12.011 -1.007114 -1.475055 1.201664 + 2 C 6.0000 0 12.011 -1.330615 1.118001 1.253275 + 3 C 6.0000 0 12.011 -0.005569 2.684720 -0.404051 + 4 C 6.0000 0 12.011 1.767563 1.569700 -2.005780 + 5 H 1.0000 0 1.008 -2.093867 -2.632040 2.487947 + 6 H 1.0000 0 1.008 -2.654828 1.936696 2.578388 + 7 H 1.0000 0 1.008 2.899088 2.752288 -3.233784 + 8 C 6.0000 0 12.011 -0.238005 5.519928 -0.269610 + 9 C 6.0000 0 12.011 -1.640807 6.827098 1.335938 + 10 H 1.0000 0 1.008 -1.747429 6.485405 3.353986 + 11 H 1.0000 0 1.008 -0.497309 6.268006 -2.174428 + 12 H 1.0000 0 1.008 -2.251213 8.712834 0.817345 + 13 C 6.0000 0 12.011 1.114736 -5.393949 -0.586088 + 14 H 1.0000 0 1.008 2.532872 -5.971471 -1.948107 + 15 C 6.0000 0 12.011 -0.037501 -7.130764 0.760068 + 16 H 1.0000 0 1.008 -1.460946 -6.698203 2.158441 + 17 H 1.0000 0 1.008 0.409826 -9.112360 0.541762 + 18 C 6.0000 0 12.011 2.086109 -1.021759 -2.060873 + 19 H 1.0000 0 1.008 3.457161 -1.839501 -3.340304 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395245885050 0.00000000 0.00000000 + C 2 1 0 1.383092767522 121.04156323 0.00000000 + C 3 2 1 1.395772760528 120.97857233 1.56492560 + C 4 3 2 1.395343178155 117.92535720 356.14124359 + H 2 1 3 1.081150651520 120.03940901 180.33295593 + H 3 2 1 1.081870001012 119.35768240 180.52912446 + H 5 4 3 1.082792665519 119.47363601 183.50981398 + C 4 3 2 1.507041169563 121.37775681 183.34523868 + C 9 4 3 1.323401107337 126.61581726 0.00000000 + H 10 9 4 1.084573116187 125.04155098 45.85371555 + H 9 4 3 1.091593027318 109.12933658 225.84883051 + H 10 9 4 1.084171993586 119.05870593 204.39334361 + C 1 2 3 1.496439846880 122.93459529 179.88226087 + H 14 1 2 1.084456427944 114.12719840 181.38250347 + C 14 1 2 1.312990446015 126.88145354 1.29943755 + H 16 14 1 1.080448626109 123.16421763 359.72631789 + H 16 14 1 1.081190923397 121.28257801 180.45489514 + C 5 4 3 1.381970120174 120.96080236 4.00767961 + H 19 5 4 1.082607369013 119.44413943 179.15506301 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636632612226 0.00000000 0.00000000 + C 2 1 0 2.613666548424 121.04156323 0.00000000 + C 3 2 1 2.637628262586 120.97857233 1.56492560 + C 4 3 2 2.636816469548 117.92535720 356.14124359 + H 2 1 3 2.043078640883 120.03940901 180.33295593 + H 3 2 1 2.044438014418 119.35768240 180.52912446 + H 5 4 3 2.046181597650 119.47363601 183.50981398 + C 4 3 2 2.847895083018 121.37775681 183.34523868 + C 9 4 3 2.500865658196 126.61581726 0.00000000 + H 10 9 4 2.049546161807 125.04155098 45.85371555 + H 9 4 3 2.062811871329 109.12933658 225.84883051 + H 10 9 4 2.048788149946 119.05870593 204.39334361 + C 1 2 3 2.827861486489 122.93459529 179.88226087 + H 14 1 2 2.049325652985 114.12719840 181.38250347 + C 14 1 2 2.481192359424 126.88145354 1.29943755 + H 16 14 1 2.041752005117 123.16421763 359.72631789 + H 16 14 1 2.043154743702 121.28257801 180.45489514 + C 5 4 3 2.611545052391 120.96080236 4.00767961 + H 19 5 4 2.045831438000 119.44413943 179.15506301 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7427937606 0.000000000000 0.00993926 0.00040129 0.0210702 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.74353337 -0.0007396135 0.002663 0.002663 0.033388 0.001334 + *** Restarting incremental Fock matrix formation *** + 2 -379.74620597 -0.0026726009 0.003536 0.004972 0.016251 0.000636 + 3 -379.74674195 -0.0005359798 0.001729 0.004353 0.012109 0.000483 + 4 -379.74687238 -0.0001304269 0.000137 0.000256 0.000647 0.000033 + 5 -379.74687368 -0.0000012960 0.000062 0.000140 0.000479 0.000025 + 6 -379.74687395 -0.0000002764 0.000033 0.000052 0.000056 0.000005 + 7 -379.74687397 -0.0000000150 0.000011 0.000011 0.000024 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.74687397 Eh -10333.43778 eV + Last Energy change ... -3.1386e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7922e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.746873972119 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000188071 -0.000078912 0.000078719 + 2 C : 0.001005565 -0.000489804 0.000608989 + 3 C : 0.002499549 0.001367164 0.003238169 + 4 C : -0.035573162 -0.003364764 -0.030651109 + 5 C : 0.004250248 0.000088757 0.005091670 + 6 H : -0.000122181 0.000276337 -0.000207787 + 7 H : 0.000044036 -0.000079792 0.000156290 + 8 H : 0.000358063 -0.000095383 0.000125600 + 9 C : 0.078814655 0.015865713 0.042938137 + 10 C : -0.036237914 -0.021453536 -0.025520533 + 11 H : 0.010447636 0.011674201 0.002846611 + 12 H : -0.025757772 -0.004521402 0.000912146 + 13 H : 0.000276211 0.000756453 0.000370859 + 14 C : -0.000475261 -0.000808878 0.000612710 + 15 H : 0.000149415 0.000070266 0.000068006 + 16 C : -0.000297692 0.000754344 -0.001309928 + 17 H : 0.000295952 -0.000058481 0.000371397 + 18 H : 0.000265147 -0.000013072 0.000321676 + 19 C : 0.000070179 -0.000212073 0.000026812 + 20 H : 0.000175395 0.000322861 -0.000078436 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1181358021 +RMS gradient ... 0.0152512665 +MAX gradient ... 0.0788146554 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.746873972 Eh +Current gradient norm .... 0.118135802 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.815825931 +Lowest eigenvalues of augmented Hessian: + -0.028375465 0.005658937 0.009490855 0.011524370 0.011588145 +Length of the computed step .... 0.708849184 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.028375 + iter: 1 x= -0.050455 g= 18.680939 f(x)= 0.412467 + iter: 2 x= -0.075826 g= 6.540011 f(x)= 0.165929 + iter: 3 x= -0.096049 g= 2.794885 f(x)= 0.056521 + iter: 4 x= -0.104010 g= 1.640581 f(x)= 0.013060 + iter: 5 x= -0.104855 g= 1.362798 f(x)= 0.001151 + iter: 6 x= -0.104863 g= 1.337128 f(x)= 0.000011 + iter: 7 x= -0.104863 g= 1.336884 f(x)= 0.000000 + iter: 8 x= -0.104863 g= 1.336884 f(x)= -0.000000 +The output lambda is .... -0.104863 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0519516490 RMS(Int)= 0.0315904222 + Iter 1: RMS(Cart)= 0.0035191774 RMS(Int)= 0.0027927032 + Iter 2: RMS(Cart)= 0.0004979802 RMS(Int)= 0.0003226847 + Iter 3: RMS(Cart)= 0.0000687325 RMS(Int)= 0.0000546051 + Iter 4: RMS(Cart)= 0.0000099176 RMS(Int)= 0.0000068011 + Iter 5: RMS(Cart)= 0.0000014360 RMS(Int)= 0.0000011202 + Iter 6: RMS(Cart)= 0.0000002035 RMS(Int)= 0.0000001475 + Iter 7: RMS(Cart)= 0.0000000309 RMS(Int)= 0.0000000237 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001590464 RMS(Int)= 0.0005636824 + Iter 1: RMS(Cart)= 0.0000856149 RMS(Int)= 0.0003034436 + Iter 2: RMS(Cart)= 0.0000460885 RMS(Int)= 0.0001633545 + Iter 3: RMS(Cart)= 0.0000248111 RMS(Int)= 0.0000879407 + Iter 4: RMS(Cart)= 0.0000133569 RMS(Int)= 0.0000473425 + Iter 5: RMS(Cart)= 0.0000071906 RMS(Int)= 0.0000254867 + Iter 6: RMS(Cart)= 0.0000038710 RMS(Int)= 0.0000137207 + Iter 7: RMS(Cart)= 0.0000020840 RMS(Int)= 0.0000073865 + Iter 8: RMS(Cart)= 0.0000011219 RMS(Int)= 0.0000039765 + Iter 9: RMS(Cart)= 0.0000006040 RMS(Int)= 0.0000021408 + Iter 10: RMS(Cart)= 0.0000003252 RMS(Int)= 0.0000011525 + Iter 11: RMS(Cart)= 0.0000001750 RMS(Int)= 0.0000006204 + Iter 12: RMS(Cart)= 0.0000000942 RMS(Int)= 0.0000003340 + Iter 13: RMS(Cart)= 0.0000000507 RMS(Int)= 0.0000001798 + Iter 14: RMS(Cart)= 0.0000000273 RMS(Int)= 0.0000000968 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0135803988 0.0000050000 NO + RMS gradient 0.0043566858 0.0001000000 NO + MAX gradient 0.0230504391 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1653164845 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0039 Max(Angles) 3.64 + Max(Dihed) 9.47 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3952 -0.000038 0.0010 1.3962 + 2. B(C 2,C 1) 1.3831 0.000329 -0.0011 1.3820 + 3. B(C 3,C 2) 1.3958 0.000074 0.0007 1.3965 + 4. B(C 4,C 3) 1.3953 -0.000069 -0.0001 1.3952 + 5. B(H 5,C 1) 1.0812 -0.000222 0.0001 1.0813 + 6. B(H 6,C 2) 1.0819 0.000041 -0.0012 1.0806 + 7. B(H 7,C 4) 1.0828 0.000068 -0.0000 1.0828 + 8. B(C 8,C 3) 1.5070 0.001080 -0.0039 1.5032 + 9. B(C 9,C 8) 1.3234 -0.004723 -0.0011 1.3223 + 10. B(H 10,C 9) 1.0846 0.000313 -0.0016 1.0829 + 11. B(H 11,C 8) 1.0916 0.000756 -0.0026 1.0890 + 12. B(H 12,C 9) 1.0842 0.000520 -0.0024 1.0818 + 13. B(C 13,C 0) 1.4964 0.000043 0.0000 1.4965 + 14. B(H 14,C 13) 1.0845 0.000038 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3130 -0.000935 0.0010 1.3140 + 16. B(H 16,C 15) 1.0804 0.000036 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0812 0.000036 0.0000 1.0812 + 18. B(C 18,C 0) 1.3962 0.000242 -0.0008 1.3954 + 19. B(C 18,C 4) 1.3820 0.000005 0.0009 1.3829 + 20. B(H 19,C 18) 1.0826 0.000038 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.19 0.000151 0.01 119.19 + 22. A(C 1,C 0,C 18) 117.87 -0.000135 -0.01 117.87 + 23. A(C 1,C 0,C 13) 122.93 -0.000021 0.00 122.94 + 24. A(C 0,C 1,C 2) 121.04 0.000147 -0.07 120.97 + 25. A(C 0,C 1,H 5) 120.04 0.000132 -0.02 120.02 + 26. A(C 2,C 1,H 5) 118.92 -0.000279 0.10 119.02 + 27. A(C 1,C 2,H 6) 119.36 -0.000019 -0.05 119.31 + 28. A(C 1,C 2,C 3) 120.98 -0.000178 0.13 121.11 + 29. A(C 3,C 2,H 6) 119.66 0.000199 -0.08 119.58 + 30. A(C 2,C 3,C 8) 121.38 -0.001830 0.23 121.61 + 31. A(C 4,C 3,C 8) 120.30 0.001340 -0.27 120.03 + 32. A(C 2,C 3,C 4) 117.93 -0.000019 -0.10 117.83 + 33. A(C 3,C 4,H 7) 119.47 0.000147 -0.02 119.45 + 34. A(H 7,C 4,C 18) 119.56 -0.000242 0.01 119.57 + 35. A(C 3,C 4,C 18) 120.96 0.000095 0.01 120.97 + 36. A(C 3,C 8,C 9) 126.62 -0.003477 0.41 127.03 + 37. A(C 3,C 8,H 11) 109.13 -0.004729 2.28 111.41 + 38. A(C 9,C 8,H 11) 109.44 -0.011006 3.64 113.08 + 39. A(H 10,C 9,H 12) 112.78 -0.003104 1.21 113.99 + 40. A(C 8,C 9,H 10) 125.04 0.001819 -0.91 124.13 + 41. A(C 8,C 9,H 12) 119.06 -0.002406 0.73 119.79 + 42. A(C 0,C 13,H 14) 114.13 -0.000085 0.00 114.13 + 43. A(C 0,C 13,C 15) 126.88 0.000021 -0.01 126.87 + 44. A(H 14,C 13,C 15) 118.99 0.000063 0.01 119.00 + 45. A(C 13,C 15,H 16) 123.16 0.000103 -0.00 123.16 + 46. A(C 13,C 15,H 17) 121.28 -0.000006 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.55 -0.000105 0.01 115.56 + 48. A(C 0,C 18,C 4) 121.10 -0.000020 0.01 121.11 + 49. A(C 0,C 18,H 19) 119.45 0.000367 -0.04 119.41 + 50. A(C 4,C 18,H 19) 119.44 -0.000354 0.02 119.47 + 51. D(C 2,C 1,C 0,C 13) 179.88 -0.000028 0.02 179.90 + 52. D(C 2,C 1,C 0,C 18) 0.68 0.000444 -0.04 0.64 + 53. D(H 5,C 1,C 0,C 13) 0.22 0.000078 0.07 0.29 + 54. D(H 5,C 1,C 0,C 18) -178.99 0.000550 0.01 -178.98 + 55. D(C 3,C 2,C 1,H 5) -178.76 0.000460 0.04 -178.72 + 56. D(C 3,C 2,C 1,C 0) 1.56 0.000564 0.10 1.67 + 57. D(H 6,C 2,C 1,H 5) 0.20 0.000549 -0.08 0.12 + 58. D(H 6,C 2,C 1,C 0) -179.47 0.000653 -0.02 -179.49 + 59. D(C 4,C 3,C 2,H 6) 177.18 -0.001771 0.08 177.26 + 60. D(C 4,C 3,C 2,C 1) -3.86 -0.001684 -0.03 -3.89 + 61. D(C 8,C 3,C 2,H 6) 4.38 0.002738 0.17 4.55 + 62. D(C 8,C 3,C 2,C 1) -176.65 0.002825 0.06 -176.59 + 63. D(H 7,C 4,C 3,C 2) -176.49 0.001921 -0.20 -176.69 + 64. D(H 7,C 4,C 3,C 8) -3.61 -0.002774 0.15 -3.46 + 65. D(C 18,C 4,C 3,C 2) 4.01 0.001842 -0.03 3.97 + 66. D(C 18,C 4,C 3,C 8) 176.88 -0.002853 0.32 177.21 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.015865 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -172.63 -0.011146 -0.10 -172.73 + 69. D(H 11,C 8,C 3,C 2) -134.15 0.013889 -8.56 -142.71 + 70. D(H 11,C 8,C 3,C 4) 53.22 0.018607 -8.66 44.56 + 71. D(H 10,C 9,C 8,C 3) 45.85 0.026550 -9.47 36.38 + 72. D(H 10,C 9,C 8,H 11) 179.89 -0.000999 -1.42 178.48 + 73. D(H 12,C 9,C 8,C 3) -155.61 0.013616 -4.53 -160.13 + 74. D(H 12,C 9,C 8,H 11) -21.57 -0.013934 3.53 -18.04 + 75. D(H 14,C 13,C 0,C 1) -178.62 0.000285 -0.05 -178.67 + 76. D(H 14,C 13,C 0,C 18) 0.58 -0.000195 -0.00 0.58 + 77. D(C 15,C 13,C 0,C 1) 1.30 0.000132 0.03 1.33 + 78. D(C 15,C 13,C 0,C 18) -179.50 -0.000348 0.08 -179.42 + 79. D(H 16,C 15,C 13,C 0) -0.27 -0.000318 0.16 -0.11 + 80. D(H 16,C 15,C 13,H 14) 179.64 -0.000478 0.25 179.89 + 81. D(H 17,C 15,C 13,C 0) -179.55 0.000440 -0.23 -179.78 + 82. D(H 17,C 15,C 13,H 14) 0.37 0.000280 -0.14 0.22 + 83. D(C 4,C 18,C 0,C 1) -0.53 -0.000296 -0.03 -0.56 + 84. D(H 19,C 18,C 4,C 3) 179.16 -0.000411 -0.06 179.10 + 85. D(H 19,C 18,C 0,C 1) 178.45 -0.000762 0.08 178.53 + 86. D(H 19,C 18,C 0,C 13) -0.79 -0.000307 0.03 -0.76 + 87. D(C 0,C 18,C 4,C 3) -1.87 -0.000870 0.06 -1.81 + 88. D(C 4,C 18,C 0,C 13) -179.76 0.000159 -0.09 -179.85 + 89. D(C 0,C 18,C 4,H 7) 178.63 -0.000951 0.22 178.85 + 90. D(H 19,C 18,C 4,H 7) -0.35 -0.000492 0.11 -0.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 37 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.366360 -1.373304 -0.244694 + C -0.529672 -0.778980 0.646140 + C -0.703915 0.591779 0.671261 + C -0.015321 1.422594 -0.215062 + C 0.915972 0.833390 -1.070637 + H -1.095517 -1.392207 1.333872 + H -1.399278 1.023874 1.376644 + H 1.504127 1.459414 -1.729824 + C -0.139653 2.919320 -0.153103 + C -0.874114 3.615541 0.698016 + H -1.026781 3.343016 1.735002 + H -0.135610 3.351284 -1.152782 + H -1.144411 4.636954 0.465930 + C 0.590637 -2.851525 -0.307970 + H 1.334178 -3.156329 -1.036115 + C -0.010463 -3.771685 0.412179 + H -0.759323 -3.543686 1.156842 + H 0.225449 -4.820181 0.293639 + C 1.089077 -0.538299 -1.097744 + H 1.808257 -0.970969 -1.781593 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.692321 -2.595169 -0.462404 + 1 C 6.0000 0 12.011 -1.000935 -1.472059 1.221027 + 2 C 6.0000 0 12.011 -1.330207 1.118300 1.268500 + 3 C 6.0000 0 12.011 -0.028953 2.688313 -0.406409 + 4 C 6.0000 0 12.011 1.730935 1.574878 -2.023210 + 5 H 1.0000 0 1.008 -2.070228 -2.630889 2.520653 + 6 H 1.0000 0 1.008 -2.644252 1.934842 2.601480 + 7 H 1.0000 0 1.008 2.842388 2.757893 -3.268893 + 8 C 6.0000 0 12.011 -0.263906 5.516716 -0.289324 + 9 C 6.0000 0 12.011 -1.651835 6.832382 1.319060 + 10 H 1.0000 0 1.008 -1.940334 6.317384 3.278678 + 11 H 1.0000 0 1.008 -0.256266 6.333009 -2.178442 + 12 H 1.0000 0 1.008 -2.162623 8.762572 0.880480 + 13 C 6.0000 0 12.011 1.116143 -5.388601 -0.581980 + 14 H 1.0000 0 1.008 2.521231 -5.964596 -1.957974 + 15 C 6.0000 0 12.011 -0.019772 -7.127453 0.778905 + 16 H 1.0000 0 1.008 -1.434912 -6.696596 2.186114 + 17 H 1.0000 0 1.008 0.426037 -9.108823 0.554897 + 18 C 6.0000 0 12.011 2.058057 -1.017238 -2.074435 + 19 H 1.0000 0 1.008 3.417110 -1.834865 -3.366723 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396308869500 0.00000000 0.00000000 + C 2 1 0 1.382017485910 120.97577230 0.00000000 + C 3 2 1 1.396418153824 121.09147709 1.62208010 + C 4 3 2 1.395161364536 117.84823928 356.09980619 + H 2 1 3 1.081297032366 120.01328738 180.35455116 + H 3 2 1 1.080648322056 119.31323032 180.43888262 + H 5 4 3 1.082756111608 119.45676485 183.37690121 + C 4 3 2 1.503159116890 121.69960966 183.22921953 + C 9 4 3 1.322331340675 126.63597224 0.00000000 + H 10 9 4 1.083012238350 124.20139698 36.30261654 + H 9 4 3 1.089020492577 110.90451996 217.21406758 + H 10 9 4 1.081762110014 119.85645240 199.76808830 + C 1 2 3 1.496475882477 122.92887879 179.91242504 + H 14 1 2 1.084413741574 114.12950685 181.32568851 + C 14 1 2 1.314013656574 126.86935448 1.32874382 + H 16 14 1 1.080415628894 123.16369722 359.89070519 + H 16 14 1 1.081225929629 121.27675518 180.22132729 + C 5 4 3 1.382834197854 120.96388149 4.00412535 + H 19 5 4 1.082623103601 119.47000312 179.10123848 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638641361720 0.00000000 0.00000000 + C 2 1 0 2.611634560659 120.97577230 0.00000000 + C 3 2 1 2.638847879164 121.09147709 1.62208010 + C 4 3 2 2.636472891602 117.84823928 356.09980619 + H 2 1 3 2.043355260593 120.01328738 180.35455116 + H 3 2 1 2.042129375766 119.31323032 180.43888262 + H 5 4 3 2.046112520769 119.45676485 183.37690121 + C 4 3 2 2.840559066629 121.69960966 183.22921953 + C 9 4 3 2.498844092177 126.63597224 0.00000000 + H 10 9 4 2.046596530166 124.20139698 36.30261654 + H 9 4 3 2.057950485199 110.90451996 217.21406758 + H 10 9 4 2.044234129979 119.85645240 199.76808830 + C 1 2 3 2.827929583900 122.92887879 179.91242504 + H 14 1 2 2.049244987436 114.12950685 181.32568851 + C 14 1 2 2.483125947157 126.86935448 1.32874382 + H 16 14 1 2.041689649419 123.16369722 359.89070519 + H 16 14 1 2.043220895893 121.27675518 180.22132729 + C 5 4 3 2.613177922565 120.96388149 4.00412535 + H 19 5 4 2.045861172061 119.47000312 179.10123848 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7533845624 0.000000000000 0.01015890 0.00039778 0.0217401 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.75417638 -0.0007918146 0.002723 0.002723 0.034130 0.001330 + *** Restarting incremental Fock matrix formation *** + 2 -379.75705144 -0.0028750584 0.003580 0.004969 0.016597 0.000648 + 3 -379.75763547 -0.0005840346 0.001725 0.004268 0.012263 0.000492 + 4 -379.75777544 -0.0001399746 0.000143 0.000225 0.000572 0.000031 + 5 -379.75777654 -0.0000010909 0.000062 0.000133 0.000422 0.000022 + 6 -379.75777676 -0.0000002247 0.000022 0.000038 0.000072 0.000004 + 7 -379.75777677 -0.0000000118 0.000009 0.000013 0.000019 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.75777677 Eh -10333.73446 eV + Last Energy change ... -1.9236e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5941e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.757776773935 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000180092 0.000045404 -0.000336583 + 2 C : 0.000183044 0.000004989 0.000808078 + 3 C : 0.002575986 0.000926925 0.003812537 + 4 C : -0.030843693 -0.002414490 -0.027040462 + 5 C : 0.004445716 0.000538841 0.004827729 + 6 H : -0.000155263 0.000088983 -0.000132646 + 7 H : 0.000800093 -0.000249364 -0.000565487 + 8 H : 0.000326983 -0.000044701 0.000195981 + 9 C : 0.065603958 0.008981735 0.035530190 + 10 C : -0.031442354 -0.010122065 -0.018536524 + 11 H : 0.008766383 0.007305572 0.003273471 + 12 H : -0.020434349 -0.003516865 -0.002019536 + 13 H : 0.000024632 -0.000845045 0.000136409 + 14 C : 0.000389265 0.000183656 -0.000317062 + 15 H : 0.000061637 0.000118492 0.000008117 + 16 C : -0.000695093 -0.000298957 0.000036338 + 17 H : 0.000143429 -0.000103041 0.000183372 + 18 H : 0.000108704 -0.000060103 0.000178085 + 19 C : -0.000181552 -0.000727557 0.000017789 + 20 H : 0.000142382 0.000187590 -0.000059795 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0970294360 +RMS gradient ... 0.0125264463 +MAX gradient ... 0.0656039583 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.743 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.757776774 Eh +Current gradient norm .... 0.097029436 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.831506484 +Lowest eigenvalues of augmented Hessian: + -0.021190470 0.005229673 0.009491175 0.011523491 0.011560991 +Length of the computed step .... 0.668082639 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.021190 + iter: 1 x= -0.039569 g= 19.389112 f(x)= 0.356334 + iter: 2 x= -0.059545 g= 6.997582 f(x)= 0.139789 + iter: 3 x= -0.074024 g= 3.137516 f(x)= 0.045428 + iter: 4 x= -0.078791 g= 1.965519 f(x)= 0.009369 + iter: 5 x= -0.079158 g= 1.710577 f(x)= 0.000627 + iter: 6 x= -0.079159 g= 1.692867 f(x)= 0.000003 + iter: 7 x= -0.079159 g= 1.692775 f(x)= 0.000000 + iter: 8 x= -0.079159 g= 1.692775 f(x)= -0.000000 +The output lambda is .... -0.079159 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0534871136 RMS(Int)= 0.0316579518 + Iter 1: RMS(Cart)= 0.0034491131 RMS(Int)= 0.0027916891 + Iter 2: RMS(Cart)= 0.0004972846 RMS(Int)= 0.0003231964 + Iter 3: RMS(Cart)= 0.0000664387 RMS(Int)= 0.0000541309 + Iter 4: RMS(Cart)= 0.0000099259 RMS(Int)= 0.0000067923 + Iter 5: RMS(Cart)= 0.0000013780 RMS(Int)= 0.0000011015 + Iter 6: RMS(Cart)= 0.0000002041 RMS(Int)= 0.0000001467 + Iter 7: RMS(Cart)= 0.0000000296 RMS(Int)= 0.0000000232 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001790628 RMS(Int)= 0.0006470048 + Iter 1: RMS(Cart)= 0.0000967513 RMS(Int)= 0.0003496039 + Iter 2: RMS(Cart)= 0.0000522788 RMS(Int)= 0.0001889098 + Iter 3: RMS(Cart)= 0.0000282490 RMS(Int)= 0.0001020793 + Iter 4: RMS(Cart)= 0.0000152646 RMS(Int)= 0.0000551599 + Iter 5: RMS(Cart)= 0.0000082485 RMS(Int)= 0.0000298065 + Iter 6: RMS(Cart)= 0.0000044572 RMS(Int)= 0.0000161064 + Iter 7: RMS(Cart)= 0.0000024085 RMS(Int)= 0.0000087034 + Iter 8: RMS(Cart)= 0.0000013015 RMS(Int)= 0.0000047030 + Iter 9: RMS(Cart)= 0.0000007033 RMS(Int)= 0.0000025414 + Iter 10: RMS(Cart)= 0.0000003800 RMS(Int)= 0.0000013733 + Iter 11: RMS(Cart)= 0.0000002054 RMS(Int)= 0.0000007421 + Iter 12: RMS(Cart)= 0.0000001110 RMS(Int)= 0.0000004010 + Iter 13: RMS(Cart)= 0.0000000600 RMS(Int)= 0.0000002167 + Iter 14: RMS(Cart)= 0.0000000324 RMS(Int)= 0.0000001171 + Iter 15: RMS(Cart)= 0.0000000175 RMS(Int)= 0.0000000633 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0109028018 0.0000050000 NO + RMS gradient 0.0034003592 0.0001000000 NO + MAX gradient 0.0180533701 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1672918663 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0064 Max(Angles) 2.86 + Max(Dihed) 9.59 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000361 0.0003 1.3966 + 2. B(C 2,C 1) 1.3820 0.000017 -0.0008 1.3812 + 3. B(C 3,C 2) 1.3964 0.000110 0.0001 1.3966 + 4. B(C 4,C 3) 1.3952 0.000096 -0.0008 1.3943 + 5. B(H 5,C 1) 1.0813 -0.000054 0.0002 1.0815 + 6. B(H 6,C 2) 1.0806 -0.000984 0.0023 1.0830 + 7. B(H 7,C 4) 1.0828 0.000032 -0.0001 1.0827 + 8. B(C 8,C 3) 1.5032 0.000691 -0.0041 1.4990 + 9. B(C 9,C 8) 1.3223 0.000917 -0.0064 1.3160 + 10. B(H 10,C 9) 1.0830 0.000060 -0.0007 1.0823 + 11. B(H 11,C 8) 1.0890 0.000383 -0.0020 1.0870 + 12. B(H 12,C 9) 1.0818 -0.000833 0.0023 1.0841 + 13. B(C 13,C 0) 1.4965 0.000155 -0.0002 1.4963 + 14. B(H 14,C 13) 1.0844 0.000004 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3140 0.000744 -0.0011 1.3130 + 16. B(H 16,C 15) 1.0804 0.000005 -0.0001 1.0804 + 17. B(H 17,C 15) 1.0812 0.000062 -0.0001 1.0811 + 18. B(C 18,C 0) 1.3954 0.000055 -0.0006 1.3948 + 19. B(C 18,C 4) 1.3828 0.000554 -0.0001 1.3827 + 20. B(H 19,C 18) 1.0826 0.000057 -0.0001 1.0825 + 21. A(C 13,C 0,C 18) 119.18 0.000083 -0.02 119.17 + 22. A(C 1,C 0,C 18) 117.88 -0.000075 0.03 117.91 + 23. A(C 1,C 0,C 13) 122.93 -0.000013 -0.02 122.91 + 24. A(C 0,C 1,C 2) 120.98 -0.000104 -0.01 120.97 + 25. A(C 0,C 1,H 5) 120.01 0.000142 -0.05 119.97 + 26. A(C 2,C 1,H 5) 119.01 -0.000039 0.04 119.05 + 27. A(C 1,C 2,H 6) 119.31 0.000018 -0.01 119.31 + 28. A(C 1,C 2,C 3) 121.09 0.000268 -0.01 121.08 + 29. A(C 3,C 2,H 6) 119.58 -0.000287 0.07 119.66 + 30. A(C 2,C 3,C 8) 121.70 -0.001697 0.40 122.10 + 31. A(C 4,C 3,C 8) 120.07 0.001424 -0.30 119.77 + 32. A(C 2,C 3,C 4) 117.85 -0.000201 0.04 117.89 + 33. A(C 3,C 4,H 7) 119.46 0.000134 -0.02 119.44 + 34. A(H 7,C 4,C 18) 119.58 -0.000087 0.02 119.60 + 35. A(C 3,C 4,C 18) 120.96 -0.000048 0.01 120.97 + 36. A(C 3,C 8,C 9) 126.64 -0.001688 0.04 126.68 + 37. A(C 3,C 8,H 11) 110.90 -0.003513 1.95 112.86 + 38. A(C 9,C 8,H 11) 112.59 -0.007124 2.86 115.44 + 39. A(H 10,C 9,H 12) 114.07 -0.001649 0.82 114.88 + 40. A(C 8,C 9,H 10) 124.20 0.001012 -0.61 123.59 + 41. A(C 8,C 9,H 12) 119.86 -0.001489 0.62 120.48 + 42. A(C 0,C 13,H 14) 114.13 -0.000127 0.02 114.15 + 43. A(C 0,C 13,C 15) 126.87 0.000008 -0.01 126.86 + 44. A(H 14,C 13,C 15) 119.00 0.000119 -0.01 118.99 + 45. A(C 13,C 15,H 16) 123.16 0.000123 -0.02 123.15 + 46. A(C 13,C 15,H 17) 121.28 0.000006 -0.01 121.27 + 47. A(H 16,C 15,H 17) 115.56 -0.000131 0.03 115.59 + 48. A(C 0,C 18,C 4) 121.11 0.000042 0.01 121.12 + 49. A(C 0,C 18,H 19) 119.41 0.000196 -0.04 119.37 + 50. A(C 4,C 18,H 19) 119.47 -0.000244 0.05 119.52 + 51. D(C 2,C 1,C 0,C 13) 179.91 -0.000046 0.04 179.95 + 52. D(C 2,C 1,C 0,C 18) 0.65 0.000415 -0.09 0.56 + 53. D(H 5,C 1,C 0,C 13) 0.27 0.000093 0.06 0.33 + 54. D(H 5,C 1,C 0,C 18) -179.00 0.000553 -0.06 -179.06 + 55. D(C 3,C 2,C 1,H 5) -178.73 0.000537 -0.11 -178.84 + 56. D(C 3,C 2,C 1,C 0) 1.62 0.000674 -0.09 1.53 + 57. D(H 6,C 2,C 1,H 5) 0.09 0.000465 -0.11 -0.02 + 58. D(H 6,C 2,C 1,C 0) -179.56 0.000601 -0.09 -179.65 + 59. D(C 4,C 3,C 2,H 6) 177.29 -0.001760 0.24 177.52 + 60. D(C 4,C 3,C 2,C 1) -3.90 -0.001830 0.28 -3.62 + 61. D(C 8,C 3,C 2,H 6) 4.42 0.002488 -0.14 4.28 + 62. D(C 8,C 3,C 2,C 1) -176.77 0.002418 -0.10 -176.87 + 63. D(H 7,C 4,C 3,C 2) -176.62 0.001884 -0.37 -177.00 + 64. D(H 7,C 4,C 3,C 8) -3.63 -0.002520 0.24 -3.39 + 65. D(C 18,C 4,C 3,C 2) 4.00 0.001935 -0.32 3.68 + 66. D(C 18,C 4,C 3,C 8) 177.00 -0.002470 0.29 177.29 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.012688 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -172.72 -0.008228 -0.62 -173.34 + 69. D(H 11,C 8,C 3,C 2) -142.79 0.010625 -8.35 -151.14 + 70. D(H 11,C 8,C 3,C 4) 44.50 0.015085 -8.97 35.52 + 71. D(H 10,C 9,C 8,C 3) 36.30 0.021053 -9.59 26.72 + 72. D(H 10,C 9,C 8,H 11) 178.57 -0.001442 -1.11 177.47 + 73. D(H 12,C 9,C 8,C 3) -160.23 0.011601 -4.64 -164.87 + 74. D(H 12,C 9,C 8,H 11) -17.96 -0.010894 3.84 -14.12 + 75. D(H 14,C 13,C 0,C 1) -178.67 0.000239 -0.05 -178.73 + 76. D(H 14,C 13,C 0,C 18) 0.58 -0.000228 0.08 0.66 + 77. D(C 15,C 13,C 0,C 1) 1.33 0.000165 -0.03 1.30 + 78. D(C 15,C 13,C 0,C 18) -179.42 -0.000302 0.10 -179.32 + 79. D(H 16,C 15,C 13,C 0) -0.11 -0.000151 0.04 -0.07 + 80. D(H 16,C 15,C 13,H 14) 179.89 -0.000228 0.05 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.78 0.000210 -0.05 -179.82 + 82. D(H 17,C 15,C 13,H 14) 0.22 0.000133 -0.03 0.19 + 83. D(C 4,C 18,C 0,C 1) -0.54 -0.000295 0.02 -0.52 + 84. D(H 19,C 18,C 4,C 3) 179.10 -0.000473 0.06 179.16 + 85. D(H 19,C 18,C 0,C 1) 178.52 -0.000737 0.20 178.72 + 86. D(H 19,C 18,C 0,C 13) -0.77 -0.000293 0.09 -0.69 + 87. D(C 0,C 18,C 4,C 3) -1.84 -0.000911 0.24 -1.61 + 88. D(C 4,C 18,C 0,C 13) -179.83 0.000148 -0.09 -179.93 + 89. D(C 0,C 18,C 4,H 7) 178.79 -0.000861 0.29 179.07 + 90. D(H 19,C 18,C 4,H 7) -0.27 -0.000423 0.11 -0.16 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 38 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.363058 -1.370333 -0.242999 + C -0.525315 -0.777113 0.656603 + C -0.702905 0.592430 0.681603 + C -0.024275 1.423750 -0.212250 + C 0.895869 0.835671 -1.079290 + H -1.081747 -1.391702 1.351149 + H -1.394719 1.023931 1.394356 + H 1.471592 1.462148 -1.748837 + C -0.148936 2.916725 -0.162157 + C -0.876416 3.611724 0.686060 + H -1.138043 3.263572 1.677010 + H -0.006870 3.380342 -1.135066 + H -1.095704 4.656264 0.496069 + C 0.589906 -2.847914 -0.307087 + H 1.326014 -3.152263 -1.042872 + C -0.001054 -3.767740 0.419914 + H -0.742751 -3.540145 1.171750 + H 0.235329 -4.815805 0.299458 + C 1.073114 -0.535378 -1.105530 + H 1.783853 -0.968163 -1.797885 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.686080 -2.589554 -0.459202 + 1 C 6.0000 0 12.011 -0.992701 -1.468531 1.240799 + 2 C 6.0000 0 12.011 -1.328298 1.119531 1.288042 + 3 C 6.0000 0 12.011 -0.045873 2.690497 -0.401094 + 4 C 6.0000 0 12.011 1.692948 1.579190 -2.039562 + 5 H 1.0000 0 1.008 -2.044206 -2.629936 2.553302 + 6 H 1.0000 0 1.008 -2.635637 1.934948 2.634950 + 7 H 1.0000 0 1.008 2.780905 2.763059 -3.304823 + 8 C 6.0000 0 12.011 -0.281448 5.511811 -0.306433 + 9 C 6.0000 0 12.011 -1.656186 6.825169 1.296466 + 10 H 1.0000 0 1.008 -2.150590 6.167257 3.169089 + 11 H 1.0000 0 1.008 -0.012982 6.387921 -2.144964 + 12 H 1.0000 0 1.008 -2.070580 8.799064 0.937435 + 13 C 6.0000 0 12.011 1.114760 -5.381777 -0.580311 + 14 H 1.0000 0 1.008 2.505803 -5.956913 -1.970742 + 15 C 6.0000 0 12.011 -0.001991 -7.119997 0.793522 + 16 H 1.0000 0 1.008 -1.403597 -6.689904 2.214287 + 17 H 1.0000 0 1.008 0.444707 -9.100552 0.565894 + 18 C 6.0000 0 12.011 2.027892 -1.011717 -2.089148 + 19 H 1.0000 0 1.008 3.370994 -1.829563 -3.397510 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396566840360 0.00000000 0.00000000 + C 2 1 0 1.381235611569 120.97209218 0.00000000 + C 3 2 1 1.396639986510 121.07312153 1.53400448 + C 4 3 2 1.394367272199 117.87675915 356.38750475 + H 2 1 3 1.081541687490 119.97049516 180.37070049 + H 3 2 1 1.082966595670 119.28256354 180.34332308 + H 5 4 3 1.082692255790 119.43273999 182.99735143 + C 4 3 2 1.499007524860 122.07555254 183.01590848 + C 9 4 3 1.315949679836 126.40739931 0.00000000 + H 10 9 4 1.082423196434 123.63116044 26.75360712 + H 9 4 3 1.087049020980 112.58157944 208.70301859 + H 10 9 4 1.084088899969 120.51264369 195.15227734 + C 1 2 3 1.496266152817 122.92196650 179.95431531 + H 14 1 2 1.084371721743 114.15106729 181.28382800 + C 14 1 2 1.312952465933 126.86086964 1.30412953 + H 16 14 1 1.080358116250 123.14474491 359.92619158 + H 16 14 1 1.081122434333 121.26862793 180.17322520 + C 5 4 3 1.382707347800 120.96990921 3.66735581 + H 19 5 4 1.082501386401 119.52026422 179.13839363 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639128855996 0.00000000 0.00000000 + C 2 1 0 2.610157032285 120.97209218 0.00000000 + C 3 2 1 2.639267082188 121.07312153 1.53400448 + C 4 3 2 2.634972274559 117.87675915 356.38750475 + H 2 1 3 2.043817591775 119.97049516 180.37070049 + H 3 2 1 2.046510278001 119.28256354 180.34332308 + H 5 4 3 2.045991850761 119.43273999 182.99735143 + C 4 3 2 2.832713694672 122.07555254 183.01590848 + C 9 4 3 2.486784500911 126.40739931 0.00000000 + H 10 9 4 2.045483402265 123.63116044 26.75360712 + H 9 4 3 2.054224943800 112.58157944 208.70301859 + H 10 9 4 2.048631125765 120.51264369 195.15227734 + C 1 2 3 2.827533252279 122.92196650 179.95431531 + H 14 1 2 2.049165581464 114.15106729 181.28382800 + C 14 1 2 2.481120587469 126.86086964 1.30412953 + H 16 14 1 2.041580966271 123.14474491 359.92619158 + H 16 14 1 2.043025318127 121.26862793 180.17322520 + C 5 4 3 2.612938210703 120.96990921 3.66735581 + H 19 5 4 2.045631159888 119.52026422 179.13839363 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7616282836 0.000000000000 0.00997594 0.00039810 0.0226004 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76244226 -0.0008139801 0.002796 0.002796 0.033462 0.001332 + *** Restarting incremental Fock matrix formation *** + 2 -379.76539856 -0.0029562994 0.003665 0.004603 0.016172 0.000649 + 3 -379.76599669 -0.0005981285 0.001718 0.003853 0.011836 0.000490 + 4 -379.76613834 -0.0001416479 0.000147 0.000193 0.000525 0.000030 + 5 -379.76613935 -0.0000010076 0.000059 0.000110 0.000391 0.000021 + 6 -379.76613955 -0.0000002076 0.000015 0.000022 0.000073 0.000003 + 7 -379.76613956 -0.0000000070 0.000009 0.000008 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.76613956 Eh -10333.96203 eV + Last Energy change ... -1.8324e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1587e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.766139563564 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000243760 0.000213304 -0.000347200 + 2 C : 0.000100555 0.000434845 0.000321061 + 3 C : 0.004054404 -0.000388475 0.002318533 + 4 C : -0.025639621 -0.001601215 -0.022027432 + 5 C : 0.003931625 0.000761255 0.004581263 + 6 H : -0.000200561 -0.000120283 0.000028739 + 7 H : -0.000654416 0.000893720 0.000909656 + 8 H : 0.000272602 -0.000010926 0.000176181 + 9 C : 0.048673606 0.007012895 0.032032214 + 10 C : -0.020023032 -0.010202491 -0.017226371 + 11 H : 0.006276151 0.003453444 0.003461433 + 12 H : -0.015873011 -0.001946225 -0.003507691 + 13 H : -0.000794557 0.001708708 -0.000893285 + 14 C : -0.000376634 -0.000788410 0.000535993 + 15 H : 0.000014937 0.000036410 0.000038900 + 16 C : 0.000134474 0.000802654 -0.000780535 + 17 H : 0.000138401 -0.000014438 0.000094615 + 18 H : 0.000121951 0.000039853 0.000099800 + 19 C : -0.000430373 -0.000400048 0.000154287 + 20 H : 0.000029740 0.000115424 0.000029839 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0761017343 +RMS gradient ... 0.0098246917 +MAX gradient ... 0.0486736063 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.766139564 Eh +Current gradient norm .... 0.076101734 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.847532011 +Lowest eigenvalues of augmented Hessian: + -0.014678048 0.005299743 0.009494063 0.011526419 0.011725258 +Length of the computed step .... 0.626223284 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.014678 + iter: 1 x= -0.028106 g= 22.502255 f(x)= 0.302156 + iter: 2 x= -0.042402 g= 8.243685 f(x)= 0.117855 + iter: 3 x= -0.051962 g= 3.850489 f(x)= 0.036808 + iter: 4 x= -0.054625 g= 2.550185 f(x)= 0.006792 + iter: 5 x= -0.054776 g= 2.296400 f(x)= 0.000346 + iter: 6 x= -0.054776 g= 2.283085 f(x)= 0.000001 + iter: 7 x= -0.054776 g= 2.283046 f(x)= 0.000000 + iter: 8 x= -0.054776 g= 2.283046 f(x)= 0.000000 +The output lambda is .... -0.054776 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0533341654 RMS(Int)= 0.6627621535 + Iter 1: RMS(Cart)= 0.0034876827 RMS(Int)= 0.0026897345 + Iter 2: RMS(Cart)= 0.0004474795 RMS(Int)= 0.0003056228 + Iter 3: RMS(Cart)= 0.0000616251 RMS(Int)= 0.0000473862 + Iter 4: RMS(Cart)= 0.0000080936 RMS(Int)= 0.0000060903 + Iter 5: RMS(Cart)= 0.0000011611 RMS(Int)= 0.0000008633 + Iter 6: RMS(Cart)= 0.0000001492 RMS(Int)= 0.0000001204 + Iter 7: RMS(Cart)= 0.0000000225 RMS(Int)= 0.0000000161 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0002985662 RMS(Int)= 0.0011040328 + Iter 1: RMS(Cart)= 0.0001623768 RMS(Int)= 0.0006004020 + Iter 2: RMS(Cart)= 0.0000883048 RMS(Int)= 0.0003265048 + Iter 3: RMS(Cart)= 0.0000480211 RMS(Int)= 0.0001775539 + Iter 4: RMS(Cart)= 0.0000261139 RMS(Int)= 0.0000965533 + Iter 5: RMS(Cart)= 0.0000142007 RMS(Int)= 0.0000525052 + Iter 6: RMS(Cart)= 0.0000077223 RMS(Int)= 0.0000285520 + Iter 7: RMS(Cart)= 0.0000041993 RMS(Int)= 0.0000155264 + Iter 8: RMS(Cart)= 0.0000022836 RMS(Int)= 0.0000084431 + Iter 9: RMS(Cart)= 0.0000012418 RMS(Int)= 0.0000045913 + Iter 10: RMS(Cart)= 0.0000006753 RMS(Int)= 0.0000024967 + Iter 11: RMS(Cart)= 0.0000003672 RMS(Int)= 0.0000013577 + Iter 12: RMS(Cart)= 0.0000001997 RMS(Int)= 0.0000007383 + Iter 13: RMS(Cart)= 0.0000001086 RMS(Int)= 0.0000004015 + Iter 14: RMS(Cart)= 0.0000000590 RMS(Int)= 0.0000002183 + Iter 15: RMS(Cart)= 0.0000000321 RMS(Int)= 0.0000001187 + Iter 16: RMS(Cart)= 0.0000000175 RMS(Int)= 0.0000000646 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0083627896 0.0000050000 NO + RMS gradient 0.0026049298 0.0001000000 NO + MAX gradient 0.0129756081 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1710372696 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0067 Max(Angles) 2.69 + Max(Dihed) 9.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3966 0.000187 0.0008 1.3974 + 2. B(C 2,C 1) 1.3812 -0.000404 0.0002 1.3814 + 3. B(C 3,C 2) 1.3966 -0.000066 -0.0000 1.3966 + 4. B(C 4,C 3) 1.3944 -0.000659 0.0010 1.3954 + 5. B(H 5,C 1) 1.0815 0.000190 0.0001 1.0816 + 6. B(H 6,C 2) 1.0830 0.001373 -0.0042 1.0787 + 7. B(H 7,C 4) 1.0827 0.000030 0.0003 1.0830 + 8. B(C 8,C 3) 1.4990 -0.001029 -0.0009 1.4981 + 9. B(C 9,C 8) 1.3159 -0.004071 0.0016 1.3176 + 10. B(H 10,C 9) 1.0824 0.000541 -0.0025 1.0799 + 11. B(H 11,C 8) 1.0870 0.000235 -0.0012 1.0858 + 12. B(H 12,C 9) 1.0841 0.001964 -0.0067 1.0774 + 13. B(C 13,C 0) 1.4963 -0.000070 0.0004 1.4966 + 14. B(H 14,C 13) 1.0844 -0.000026 0.0005 1.0849 + 15. B(C 15,C 13) 1.3130 -0.001082 0.0021 1.3151 + 16. B(H 16,C 15) 1.0804 -0.000032 0.0006 1.0809 + 17. B(H 17,C 15) 1.0811 -0.000023 0.0002 1.0813 + 18. B(C 18,C 0) 1.3947 -0.000275 0.0001 1.3949 + 19. B(C 18,C 4) 1.3827 0.000055 0.0006 1.3833 + 20. B(H 19,C 18) 1.0825 -0.000046 0.0004 1.0829 + 21. A(C 13,C 0,C 18) 119.18 -0.000030 0.02 119.20 + 22. A(C 1,C 0,C 18) 117.90 0.000067 -0.01 117.89 + 23. A(C 1,C 0,C 13) 122.92 -0.000042 0.00 122.92 + 24. A(C 0,C 1,C 2) 120.97 -0.000264 0.07 121.04 + 25. A(C 0,C 1,H 5) 119.97 0.000129 -0.04 119.93 + 26. A(C 2,C 1,H 5) 119.06 0.000135 -0.01 119.05 + 27. A(C 1,C 2,H 6) 119.28 0.000357 -0.11 119.18 + 28. A(C 1,C 2,C 3) 121.07 0.000036 -0.02 121.06 + 29. A(C 3,C 2,H 6) 119.63 -0.000396 0.08 119.71 + 30. A(C 2,C 3,C 8) 122.08 -0.001593 0.29 122.36 + 31. A(C 4,C 3,C 8) 119.72 0.000952 -0.29 119.43 + 32. A(C 2,C 3,C 4) 117.88 0.000249 0.02 117.90 + 33. A(C 3,C 4,H 7) 119.43 0.000200 -0.04 119.39 + 34. A(H 7,C 4,C 18) 119.59 0.000072 -0.01 119.58 + 35. A(C 3,C 4,C 18) 120.97 -0.000273 0.06 121.03 + 36. A(C 3,C 8,C 9) 126.41 -0.002220 0.38 126.79 + 37. A(C 3,C 8,H 11) 112.58 -0.000928 1.48 114.06 + 38. A(C 9,C 8,H 11) 115.08 -0.004317 2.69 117.77 + 39. A(H 10,C 9,H 12) 114.93 -0.000383 0.33 115.26 + 40. A(C 8,C 9,H 10) 123.63 0.000326 -0.61 123.02 + 41. A(C 8,C 9,H 12) 120.51 -0.000926 0.28 120.79 + 42. A(C 0,C 13,H 14) 114.15 0.000023 -0.02 114.13 + 43. A(C 0,C 13,C 15) 126.86 -0.000101 0.02 126.88 + 44. A(H 14,C 13,C 15) 118.99 0.000078 -0.00 118.98 + 45. A(C 13,C 15,H 16) 123.14 0.000041 0.00 123.15 + 46. A(C 13,C 15,H 17) 121.27 -0.000040 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.59 -0.000002 -0.01 115.58 + 48. A(C 0,C 18,C 4) 121.10 0.000079 -0.04 121.06 + 49. A(C 0,C 18,H 19) 119.37 0.000055 -0.01 119.36 + 50. A(C 4,C 18,H 19) 119.52 -0.000139 0.05 119.57 + 51. D(C 2,C 1,C 0,C 13) 179.95 -0.000047 0.01 179.97 + 52. D(C 2,C 1,C 0,C 18) 0.58 0.000361 -0.09 0.49 + 53. D(H 5,C 1,C 0,C 13) 0.33 0.000118 0.01 0.33 + 54. D(H 5,C 1,C 0,C 18) -179.05 0.000527 -0.09 -179.14 + 55. D(C 3,C 2,C 1,H 5) -178.83 0.000528 -0.17 -179.00 + 56. D(C 3,C 2,C 1,C 0) 1.53 0.000692 -0.16 1.37 + 57. D(H 6,C 2,C 1,H 5) -0.02 0.000371 -0.04 -0.06 + 58. D(H 6,C 2,C 1,C 0) -179.66 0.000535 -0.03 -179.69 + 59. D(C 4,C 3,C 2,H 6) 177.58 -0.001649 0.38 177.96 + 60. D(C 4,C 3,C 2,C 1) -3.61 -0.001798 0.47 -3.15 + 61. D(C 8,C 3,C 2,H 6) 4.21 0.002193 -0.55 3.66 + 62. D(C 8,C 3,C 2,C 1) -176.98 0.002044 -0.47 -177.46 + 63. D(H 7,C 4,C 3,C 2) -177.00 0.001719 -0.41 -177.41 + 64. D(H 7,C 4,C 3,C 8) -3.47 -0.002203 0.30 -3.17 + 65. D(C 18,C 4,C 3,C 2) 3.67 0.001861 -0.48 3.19 + 66. D(C 18,C 4,C 3,C 8) 177.20 -0.002062 0.24 177.44 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.010035 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -173.25 -0.006075 -0.80 -174.06 + 69. D(H 11,C 8,C 3,C 2) -151.30 0.007963 -9.00 -160.29 + 70. D(H 11,C 8,C 3,C 4) 35.45 0.011923 -9.80 25.65 + 71. D(H 10,C 9,C 8,C 3) 26.75 0.015492 -8.29 18.47 + 72. D(H 10,C 9,C 8,H 11) 177.44 -0.002047 -0.09 177.35 + 73. D(H 12,C 9,C 8,C 3) -164.85 0.009373 -5.22 -170.07 + 74. D(H 12,C 9,C 8,H 11) -14.16 -0.008167 2.97 -11.19 + 75. D(H 14,C 13,C 0,C 1) -178.72 0.000211 -0.06 -178.78 + 76. D(H 14,C 13,C 0,C 18) 0.65 -0.000202 0.03 0.69 + 77. D(C 15,C 13,C 0,C 1) 1.30 0.000150 -0.01 1.29 + 78. D(C 15,C 13,C 0,C 18) -179.33 -0.000263 0.09 -179.24 + 79. D(H 16,C 15,C 13,C 0) -0.07 -0.000108 0.09 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.95 -0.000172 0.16 180.11 + 81. D(H 17,C 15,C 13,C 0) -179.83 0.000171 -0.17 -180.00 + 82. D(H 17,C 15,C 13,H 14) 0.19 0.000108 -0.10 0.09 + 83. D(C 4,C 18,C 0,C 1) -0.52 -0.000288 0.05 -0.47 + 84. D(H 19,C 18,C 4,C 3) 179.14 -0.000481 0.13 179.27 + 85. D(H 19,C 18,C 0,C 1) 178.69 -0.000653 0.17 178.86 + 86. D(H 19,C 18,C 0,C 13) -0.71 -0.000260 0.07 -0.64 + 87. D(C 0,C 18,C 4,C 3) -1.65 -0.000845 0.25 -1.40 + 88. D(C 4,C 18,C 0,C 13) -179.92 0.000105 -0.05 -179.97 + 89. D(C 0,C 18,C 4,H 7) 179.02 -0.000704 0.19 179.20 + 90. D(H 19,C 18,C 4,H 7) -0.19 -0.000340 0.06 -0.13 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 39 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.360949 -1.369239 -0.242887 + C -0.519830 -0.776102 0.665596 + C -0.701079 0.593124 0.691118 + C -0.031673 1.425155 -0.208822 + C 0.876517 0.837075 -1.089834 + H -1.067085 -1.391481 1.366794 + H -1.384517 1.020302 1.408120 + H 1.439669 1.464227 -1.769879 + C -0.161207 2.917207 -0.170873 + C -0.889544 3.615867 0.676145 + H -1.252879 3.216928 1.611437 + H 0.120660 3.399067 -1.102118 + H -1.043979 4.672498 0.533403 + C 0.590388 -2.846789 -0.306817 + H 1.318893 -3.150790 -1.051047 + C 0.008542 -3.768398 0.429015 + H -0.727131 -3.541511 1.187771 + H 0.244175 -4.816502 0.305778 + C 1.058358 -0.533973 -1.115751 + H 1.760774 -0.966665 -1.817150 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.682095 -2.587487 -0.458991 + 1 C 6.0000 0 12.011 -0.982336 -1.466620 1.257795 + 2 C 6.0000 0 12.011 -1.324846 1.120842 1.306024 + 3 C 6.0000 0 12.011 -0.059854 2.693152 -0.394617 + 4 C 6.0000 0 12.011 1.656377 1.581843 -2.059489 + 5 H 1.0000 0 1.008 -2.016499 -2.629519 2.582867 + 6 H 1.0000 0 1.008 -2.616358 1.928091 2.660961 + 7 H 1.0000 0 1.008 2.720580 2.766988 -3.344586 + 8 C 6.0000 0 12.011 -0.304637 5.512723 -0.322904 + 9 C 6.0000 0 12.011 -1.680994 6.832999 1.277730 + 10 H 1.0000 0 1.008 -2.367598 6.079113 3.045175 + 11 H 1.0000 0 1.008 0.228014 6.423305 -2.082700 + 12 H 1.0000 0 1.008 -1.972834 8.829742 1.007986 + 13 C 6.0000 0 12.011 1.115671 -5.379651 -0.579799 + 14 H 1.0000 0 1.008 2.492347 -5.954130 -1.986192 + 15 C 6.0000 0 12.011 0.016142 -7.121241 0.810720 + 16 H 1.0000 0 1.008 -1.374079 -6.692487 2.244562 + 17 H 1.0000 0 1.008 0.461424 -9.101869 0.577836 + 18 C 6.0000 0 12.011 2.000007 -1.009062 -2.108463 + 19 H 1.0000 0 1.008 3.327380 -1.826733 -3.433916 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397471091407 0.00000000 0.00000000 + C 2 1 0 1.381405651998 121.02413833 0.00000000 + C 3 2 1 1.396521127135 121.04675042 1.38130159 + C 4 3 2 1.395288223574 117.89070991 356.84631994 + H 2 1 3 1.081600422224 119.92477668 180.38049678 + H 3 2 1 1.078731038143 119.20364385 180.31456638 + H 5 4 3 1.083014359334 119.39774877 182.53897209 + C 4 3 2 1.498145360328 122.38439255 182.63201545 + C 9 4 3 1.317589163450 126.31177246 0.00000000 + H 10 9 4 1.079785331665 123.15628288 18.21514005 + H 9 4 3 1.085750069386 113.44236188 199.90392689 + H 10 9 4 1.077355331093 120.93876269 189.65667341 + C 1 2 3 1.496623680905 122.91664711 179.95524952 + H 14 1 2 1.084903917421 114.13476262 181.21191567 + C 14 1 2 1.315050060910 126.88095095 1.29396818 + H 16 14 1 1.080927151487 123.14787111 0.02309686 + H 16 14 1 1.081309953935 121.27236220 180.00395544 + C 5 4 3 1.383296586302 121.00659939 3.15140570 + H 19 5 4 1.082853710732 119.56784153 179.27397856 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640837642832 0.00000000 0.00000000 + C 2 1 0 2.610478362126 121.02413833 0.00000000 + C 3 2 1 2.639042470521 121.04675042 1.38130159 + C 4 3 2 2.636712620441 117.89070991 356.84631994 + H 2 1 3 2.043928584337 119.92477668 180.38049678 + H 3 2 1 2.038506234250 119.20364385 180.31456638 + H 5 4 3 2.046600538245 119.39774877 182.53897209 + C 4 3 2 2.831084439824 122.38439255 182.63201545 + C 9 4 3 2.489882675944 126.31177246 0.00000000 + H 10 9 4 2.040498560273 123.15628288 18.21514005 + H 9 4 3 2.051770281026 113.44236188 199.90392689 + H 10 9 4 2.035906524685 120.93876269 189.65667341 + C 1 2 3 2.828208882452 122.91664711 179.95524952 + H 14 1 2 2.050171285543 114.13476262 181.21191567 + C 14 1 2 2.485084467516 126.88095095 1.29396818 + H 16 14 1 2.042656287030 123.14787111 0.02309686 + H 16 14 1 2.043379678821 121.27236220 180.00395544 + C 5 4 3 2.614051710100 121.00659939 3.15140570 + H 19 5 4 2.046296956383 119.56784153 179.27397856 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7677204480 0.000000000000 0.00981485 0.00038691 0.0218861 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76851484 -0.0007943939 0.002869 0.002869 0.032827 0.001297 + *** Restarting incremental Fock matrix formation *** + 2 -379.77139920 -0.0028843583 0.003715 0.004647 0.015651 0.000634 + 3 -379.77198033 -0.0005811269 0.001729 0.003828 0.011290 0.000476 + 4 -379.77211598 -0.0001356487 0.000129 0.000169 0.000779 0.000031 + 5 -379.77211689 -0.0000009167 0.000056 0.000110 0.000533 0.000022 + 6 -379.77211708 -0.0000001911 0.000014 0.000022 0.000062 0.000003 + 7 -379.77211709 -0.0000000114 0.000005 0.000008 0.000017 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77211710 Eh -10334.12468 eV + Last Energy change ... -1.2380e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2937e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.772117096230 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000604755 0.000005886 -0.000717590 + 2 C : -0.000548471 0.000490489 0.000616107 + 3 C : 0.001282321 0.001677966 0.004612185 + 4 C : -0.019933812 -0.001721736 -0.016097634 + 5 C : 0.003764657 0.000802037 0.003464572 + 6 H : -0.000169396 -0.000165870 0.000062503 + 7 H : 0.001759830 -0.000574933 -0.001607059 + 8 H : 0.000405062 0.000211249 -0.000032664 + 9 C : 0.036554545 0.003128718 0.020653193 + 10 C : -0.018667427 0.000886324 -0.008341292 + 11 H : 0.004748471 0.001977320 0.001442573 + 12 H : -0.010611977 -0.001674305 -0.004307585 + 13 H : 0.000778305 -0.003795590 0.000470031 + 14 C : 0.000836627 0.001253895 -0.000976184 + 15 H : 0.000300615 -0.000014145 -0.000347795 + 16 C : -0.000744049 -0.001505117 0.000991798 + 17 H : -0.000333272 0.000005322 0.000361172 + 18 H : -0.000005664 -0.000150090 0.000039534 + 19 C : -0.000239965 -0.000729767 -0.000149082 + 20 H : 0.000218846 -0.000107653 -0.000136783 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0556546666 +RMS gradient ... 0.0071849866 +MAX gradient ... 0.0365545452 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.901 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.752 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.772117096 Eh +Current gradient norm .... 0.055654667 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.875501248 +Lowest eigenvalues of augmented Hessian: + -0.008940204 0.005573772 0.009493968 0.011526588 0.011692354 +Length of the computed step .... 0.551930518 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.008940 + iter: 1 x= -0.018203 g= 23.169928 f(x)= 0.214627 + iter: 2 x= -0.027184 g= 8.984161 f(x)= 0.080679 + iter: 3 x= -0.031953 g= 4.671998 f(x)= 0.022282 + iter: 4 x= -0.032809 g= 3.494833 f(x)= 0.002993 + iter: 5 x= -0.032831 g= 3.327767 f(x)= 0.000072 + iter: 6 x= -0.032831 g= 3.323670 f(x)= 0.000000 + iter: 7 x= -0.032831 g= 3.323668 f(x)= 0.000000 +The output lambda is .... -0.032831 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0532142548 RMS(Int)= 1.1472338634 + Iter 1: RMS(Cart)= 0.0031284085 RMS(Int)= 0.0025334097 + Iter 2: RMS(Cart)= 0.0004326375 RMS(Int)= 0.0002982861 + Iter 3: RMS(Cart)= 0.0000543219 RMS(Int)= 0.0000442895 + Iter 4: RMS(Cart)= 0.0000074837 RMS(Int)= 0.0000055469 + Iter 5: RMS(Cart)= 0.0000009794 RMS(Int)= 0.0000007673 + Iter 6: RMS(Cart)= 0.0000001303 RMS(Int)= 0.0000001018 + Iter 7: RMS(Cart)= 0.0000000179 RMS(Int)= 0.0000000134 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0002271174 RMS(Int)= 0.0008596604 + Iter 1: RMS(Cart)= 0.0001240628 RMS(Int)= 0.0004696029 + Iter 2: RMS(Cart)= 0.0000677713 RMS(Int)= 0.0002565320 + Iter 3: RMS(Cart)= 0.0000370217 RMS(Int)= 0.0001401381 + Iter 4: RMS(Cart)= 0.0000202242 RMS(Int)= 0.0000765548 + Iter 5: RMS(Cart)= 0.0000110481 RMS(Int)= 0.0000418206 + Iter 6: RMS(Cart)= 0.0000060354 RMS(Int)= 0.0000228459 + Iter 7: RMS(Cart)= 0.0000032970 RMS(Int)= 0.0000124804 + Iter 8: RMS(Cart)= 0.0000018011 RMS(Int)= 0.0000068178 + Iter 9: RMS(Cart)= 0.0000009839 RMS(Int)= 0.0000037245 + Iter 10: RMS(Cart)= 0.0000005375 RMS(Int)= 0.0000020346 + Iter 11: RMS(Cart)= 0.0000002936 RMS(Int)= 0.0000011115 + Iter 12: RMS(Cart)= 0.0000001604 RMS(Int)= 0.0000006072 + Iter 13: RMS(Cart)= 0.0000000876 RMS(Int)= 0.0000003317 + Iter 14: RMS(Cart)= 0.0000000479 RMS(Int)= 0.0000001812 + Iter 15: RMS(Cart)= 0.0000000262 RMS(Int)= 0.0000000990 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0059775327 0.0000050000 NO + RMS gradient 0.0018751317 0.0001000000 NO + MAX gradient 0.0091132918 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1724651016 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0115 Max(Angles) 1.61 + Max(Dihed) 9.88 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3975 0.001166 -0.0009 1.3966 + 2. B(C 2,C 1) 1.3814 0.000094 -0.0006 1.3808 + 3. B(C 3,C 2) 1.3965 -0.000218 0.0004 1.3969 + 4. B(C 4,C 3) 1.3953 0.000485 -0.0018 1.3935 + 5. B(H 5,C 1) 1.0816 0.000221 -0.0005 1.0811 + 6. B(H 6,C 2) 1.0787 -0.002411 0.0057 1.0844 + 7. B(H 7,C 4) 1.0830 0.000353 -0.0010 1.0821 + 8. B(C 8,C 3) 1.4981 -0.000335 -0.0028 1.4954 + 9. B(C 9,C 8) 1.3176 0.002637 -0.0071 1.3105 + 10. B(H 10,C 9) 1.0798 -0.001079 0.0013 1.0811 + 11. B(H 11,C 8) 1.0858 0.000197 -0.0021 1.0837 + 12. B(H 12,C 9) 1.0774 -0.003896 0.0115 1.0888 + 13. B(C 13,C 0) 1.4966 0.000410 -0.0005 1.4961 + 14. B(H 14,C 13) 1.0849 0.000444 -0.0012 1.0837 + 15. B(C 15,C 13) 1.3151 0.002415 -0.0030 1.3120 + 16. B(H 16,C 15) 1.0809 0.000481 -0.0014 1.0795 + 17. B(H 17,C 15) 1.0813 0.000140 -0.0003 1.0810 + 18. B(C 18,C 0) 1.3950 0.000132 -0.0003 1.3947 + 19. B(C 18,C 4) 1.3833 0.000809 -0.0004 1.3829 + 20. B(H 19,C 18) 1.0829 0.000274 -0.0006 1.0823 + 21. A(C 13,C 0,C 18) 119.19 -0.000014 -0.02 119.17 + 22. A(C 1,C 0,C 18) 117.89 0.000064 0.04 117.93 + 23. A(C 1,C 0,C 13) 122.92 -0.000052 -0.03 122.88 + 24. A(C 0,C 1,C 2) 121.02 -0.000103 0.05 121.07 + 25. A(C 0,C 1,H 5) 119.92 0.000009 -0.05 119.88 + 26. A(C 2,C 1,H 5) 119.05 0.000093 -0.02 119.03 + 27. A(C 1,C 2,H 6) 119.20 0.000427 -0.01 119.20 + 28. A(C 1,C 2,C 3) 121.05 -0.000042 -0.11 120.94 + 29. A(C 3,C 2,H 6) 119.74 -0.000388 0.21 119.95 + 30. A(C 2,C 3,C 8) 122.38 -0.001548 0.32 122.70 + 31. A(C 4,C 3,C 8) 119.47 0.000877 -0.09 119.39 + 32. A(C 2,C 3,C 4) 117.89 0.000387 0.18 118.07 + 33. A(C 3,C 4,H 7) 119.40 0.000147 0.00 119.40 + 34. A(H 7,C 4,C 18) 119.59 0.000106 0.04 119.63 + 35. A(C 3,C 4,C 18) 121.01 -0.000254 -0.03 120.97 + 36. A(C 3,C 8,C 9) 126.31 -0.002189 -0.09 126.23 + 37. A(C 3,C 8,H 11) 113.44 -0.000316 0.80 114.24 + 38. A(C 9,C 8,H 11) 117.36 -0.001079 1.61 118.97 + 39. A(H 10,C 9,H 12) 115.40 -0.000027 0.25 115.65 + 40. A(C 8,C 9,H 10) 123.16 -0.000170 -0.04 123.11 + 41. A(C 8,C 9,H 12) 120.94 -0.000353 0.49 121.43 + 42. A(C 0,C 13,H 14) 114.13 -0.000134 0.02 114.16 + 43. A(C 0,C 13,C 15) 126.88 0.000028 0.01 126.89 + 44. A(H 14,C 13,C 15) 118.98 0.000106 -0.03 118.96 + 45. A(C 13,C 15,H 16) 123.15 0.000089 -0.02 123.13 + 46. A(C 13,C 15,H 17) 121.27 0.000024 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.58 -0.000113 0.02 115.60 + 48. A(C 0,C 18,C 4) 121.07 -0.000133 0.02 121.09 + 49. A(C 0,C 18,H 19) 119.36 0.000056 -0.02 119.34 + 50. A(C 4,C 18,H 19) 119.57 0.000073 0.01 119.58 + 51. D(C 2,C 1,C 0,C 13) 179.96 -0.000054 0.08 180.03 + 52. D(C 2,C 1,C 0,C 18) 0.47 0.000291 -0.16 0.31 + 53. D(H 5,C 1,C 0,C 13) 0.34 0.000120 -0.02 0.31 + 54. D(H 5,C 1,C 0,C 18) -179.14 0.000465 -0.27 -179.41 + 55. D(C 3,C 2,C 1,H 5) -179.00 0.000486 -0.39 -179.39 + 56. D(C 3,C 2,C 1,C 0) 1.38 0.000658 -0.51 0.87 + 57. D(H 6,C 2,C 1,H 5) -0.06 0.000281 -0.03 -0.09 + 58. D(H 6,C 2,C 1,C 0) -179.69 0.000453 -0.14 -179.83 + 59. D(C 4,C 3,C 2,H 6) 177.92 -0.001423 0.61 178.53 + 60. D(C 4,C 3,C 2,C 1) -3.15 -0.001621 1.05 -2.10 + 61. D(C 8,C 3,C 2,H 6) 3.70 0.001788 -0.97 2.74 + 62. D(C 8,C 3,C 2,C 1) -177.37 0.001591 -0.52 -177.89 + 63. D(H 7,C 4,C 3,C 2) -177.46 0.001482 -0.89 -178.35 + 64. D(H 7,C 4,C 3,C 8) -3.07 -0.001777 0.76 -2.31 + 65. D(C 18,C 4,C 3,C 2) 3.15 0.001658 -1.09 2.06 + 66. D(C 18,C 4,C 3,C 8) 177.54 -0.001601 0.56 178.10 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.007011 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -174.13 -0.003720 -1.78 -175.91 + 69. D(H 11,C 8,C 3,C 2) -160.10 0.005089 -8.10 -168.20 + 70. D(H 11,C 8,C 3,C 4) 25.78 0.008380 -9.88 15.90 + 71. D(H 10,C 9,C 8,C 3) 18.22 0.010665 -8.72 9.49 + 72. D(H 10,C 9,C 8,H 11) 177.63 -0.001731 -0.01 177.62 + 73. D(H 12,C 9,C 8,C 3) -170.34 0.006061 -3.57 -173.91 + 74. D(H 12,C 9,C 8,H 11) -10.93 -0.006336 5.15 -5.78 + 75. D(H 14,C 13,C 0,C 1) -178.79 0.000157 -0.08 -178.87 + 76. D(H 14,C 13,C 0,C 18) 0.69 -0.000192 0.17 0.85 + 77. D(C 15,C 13,C 0,C 1) 1.29 0.000151 -0.12 1.17 + 78. D(C 15,C 13,C 0,C 18) -179.23 -0.000198 0.13 -179.11 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000000 -0.11 -0.08 + 80. D(H 16,C 15,C 13,H 14) -179.89 -0.000006 -0.16 -180.05 + 81. D(H 17,C 15,C 13,C 0) -180.00 0.000012 0.14 -179.86 + 82. D(H 17,C 15,C 13,H 14) 0.09 0.000006 0.09 0.18 + 83. D(C 4,C 18,C 0,C 1) -0.48 -0.000246 0.14 -0.34 + 84. D(H 19,C 18,C 4,C 3) 179.27 -0.000426 0.30 179.57 + 85. D(H 19,C 18,C 0,C 1) 178.87 -0.000556 0.40 179.28 + 86. D(H 19,C 18,C 0,C 13) -0.63 -0.000224 0.18 -0.45 + 87. D(C 0,C 18,C 4,C 3) -1.38 -0.000736 0.56 -0.81 + 88. D(C 4,C 18,C 0,C 13) -179.98 0.000086 -0.09 -180.07 + 89. D(C 0,C 18,C 4,H 7) 179.23 -0.000560 0.36 179.60 + 90. D(H 19,C 18,C 4,H 7) -0.11 -0.000250 0.09 -0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 40 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.358529 -1.367276 -0.242075 + C -0.511088 -0.774737 0.675937 + C -0.693885 0.593643 0.703668 + C -0.027537 1.425654 -0.199424 + C 0.859735 0.837653 -1.098945 + H -1.049895 -1.390604 1.382411 + H -1.374088 1.021100 1.432114 + H 1.407813 1.463895 -1.790532 + C -0.163258 2.914635 -0.173898 + C -0.894297 3.608877 0.663366 + H -1.368716 3.173905 1.532130 + H 0.246521 3.412013 -1.045201 + H -1.016170 4.684996 0.550998 + C 0.586804 -2.844382 -0.308711 + H 1.304987 -3.148605 -1.061032 + C 0.016086 -3.763743 0.433244 + H -0.707144 -3.536469 1.201802 + H 0.251601 -4.811416 0.308498 + C 1.042396 -0.532830 -1.125659 + H 1.731607 -0.966311 -1.838690 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.677521 -2.583776 -0.457455 + 1 C 6.0000 0 12.011 -0.965817 -1.464040 1.277335 + 2 C 6.0000 0 12.011 -1.311253 1.121823 1.329740 + 3 C 6.0000 0 12.011 -0.052038 2.694095 -0.376857 + 4 C 6.0000 0 12.011 1.624664 1.582934 -2.076705 + 5 H 1.0000 0 1.008 -1.984015 -2.627860 2.612379 + 6 H 1.0000 0 1.008 -2.596650 1.929600 2.706304 + 7 H 1.0000 0 1.008 2.660381 2.766360 -3.383615 + 8 C 6.0000 0 12.011 -0.308513 5.507863 -0.328619 + 9 C 6.0000 0 12.011 -1.689977 6.819788 1.253579 + 10 H 1.0000 0 1.008 -2.586498 5.997811 2.895306 + 11 H 1.0000 0 1.008 0.465857 6.447771 -1.975143 + 12 H 1.0000 0 1.008 -1.920284 8.853360 1.041235 + 13 C 6.0000 0 12.011 1.108900 -5.375102 -0.583380 + 14 H 1.0000 0 1.008 2.466067 -5.950001 -2.005061 + 15 C 6.0000 0 12.011 0.030398 -7.112443 0.818712 + 16 H 1.0000 0 1.008 -1.336308 -6.682957 2.271077 + 17 H 1.0000 0 1.008 0.475458 -9.092259 0.582976 + 18 C 6.0000 0 12.011 1.969843 -1.006903 -2.127188 + 19 H 1.0000 0 1.008 3.272264 -1.826063 -3.474620 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396452819303 0.00000000 0.00000000 + C 2 1 0 1.380814244361 121.07357327 0.00000000 + C 3 2 1 1.397081391850 120.93386709 0.90231246 + C 4 3 2 1.393605198581 118.01026926 357.92459787 + H 2 1 3 1.081069750487 119.88397987 180.28403416 + H 3 2 1 1.084448499140 119.15319623 180.22211143 + H 5 4 3 1.082063076899 119.39532207 181.63175570 + C 4 3 2 1.495372219171 122.59289451 182.05058409 + C 9 4 3 1.310495839615 126.08792340 0.00000000 + H 10 9 4 1.081214446397 123.02477558 9.60132583 + H 9 4 3 1.083730853603 114.13863541 191.62096028 + H 10 9 4 1.088812799369 121.33786667 186.20947065 + C 1 2 3 1.496125894040 122.90296007 180.03654157 + H 14 1 2 1.083662460802 114.15504114 181.14852492 + C 14 1 2 1.312037550955 126.88768532 1.18441650 + H 16 14 1 1.079535337252 123.12681858 359.91440004 + H 16 14 1 1.081040465170 121.26942172 180.14208278 + C 5 4 3 1.382860016772 120.97862535 2.05782025 + H 19 5 4 1.082280392736 119.58958473 179.53620876 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638913387425 0.00000000 0.00000000 + C 2 1 0 2.609360763660 121.07357327 0.00000000 + C 3 2 1 2.640101217394 120.93386709 0.90231246 + C 4 3 2 2.633532164126 118.01026926 357.92459787 + H 2 1 3 2.042925760087 119.88397987 180.28403416 + H 3 2 1 2.049310669716 119.15319623 180.22211143 + H 5 4 3 2.044802874968 119.39532207 181.63175570 + C 4 3 2 2.825843962507 122.59289451 182.05058409 + C 9 4 3 2.476478236516 126.08792340 0.00000000 + H 10 9 4 2.043199195730 123.02477558 9.60132583 + H 9 4 3 2.047954516191 114.13863541 191.62096028 + H 10 9 4 2.057558001915 121.33786667 186.20947065 + C 1 2 3 2.827268201604 122.90296007 180.03654157 + H 14 1 2 2.047825272527 114.15504114 181.14852492 + C 14 1 2 2.479391648725 126.88768532 1.18441650 + H 16 14 1 2.040026139297 123.12681858 359.91440004 + H 16 14 1 2.042870418859 121.26942172 180.14208278 + C 5 4 3 2.613226713249 120.97862535 2.05782025 + H 19 5 4 2.045213542384 119.58958473 179.53620876 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7716256953 0.000000000000 0.00904881 0.00037923 0.0210854 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77239290 -0.0007672019 0.003071 0.003071 0.030184 0.001265 + *** Restarting incremental Fock matrix formation *** + 2 -379.77515927 -0.0027663728 0.003977 0.004952 0.014221 0.000609 + 3 -379.77570081 -0.0005415373 0.001828 0.004020 0.010207 0.000455 + 4 -379.77582650 -0.0001256879 0.000151 0.000194 0.000973 0.000034 + 5 -379.77582758 -0.0000010819 0.000066 0.000115 0.000697 0.000025 + 6 -379.77582780 -0.0000002278 0.000015 0.000023 0.000076 0.000004 + 7 -379.77582782 -0.0000000157 0.000005 0.000009 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77582782 Eh -10334.22566 eV + Last Energy change ... -1.1962e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4984e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775827821684 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000087271 0.000164020 0.000181787 + 2 C : 0.000202358 0.000172438 -0.000169133 + 3 C : 0.003081517 -0.000689456 0.000858920 + 4 C : -0.012238614 -0.000979087 -0.010891531 + 5 C : 0.002393721 0.001576945 0.002326738 + 6 H : 0.000145251 0.000091134 -0.000225730 + 7 H : -0.001776557 0.001553141 0.002038639 + 8 H : -0.000148332 -0.000212783 0.000354484 + 9 C : 0.018058671 0.005239693 0.016489653 + 10 C : -0.003107531 -0.012037373 -0.008598437 + 11 H : 0.001476221 -0.000366758 0.001547883 + 12 H : -0.006436728 -0.001276280 -0.002784465 + 13 H : -0.001265717 0.006667022 -0.001225025 + 14 C : -0.000758270 -0.001812968 0.000965517 + 15 H : -0.000427871 0.000134152 0.000521786 + 16 C : 0.000337527 0.001833753 -0.001138733 + 17 H : 0.000638327 -0.000091122 -0.000483754 + 18 H : 0.000132876 0.000096705 0.000077666 + 19 C : -0.000089959 -0.000134406 -0.000067184 + 20 H : -0.000129618 0.000071231 0.000220919 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0356614409 +RMS gradient ... 0.0046038722 +MAX gradient ... 0.0180586706 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.900 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.751 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775827822 Eh +Current gradient norm .... 0.035661441 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.911415224 +Lowest eigenvalues of augmented Hessian: + -0.004355280 0.005656111 0.009494498 0.011526550 0.011723146 +Length of the computed step .... 0.451482362 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.004355 + iter: 1 x= -0.009226 g= 23.370962 f(x)= 0.113836 + iter: 2 x= -0.012744 g= 10.568099 f(x)= 0.037177 + iter: 3 x= -0.013805 g= 6.833976 f(x)= 0.007248 + iter: 4 x= -0.013872 g= 6.079066 f(x)= 0.000411 + iter: 5 x= -0.013872 g= 6.034973 f(x)= 0.000001 + iter: 6 x= -0.013872 g= 6.034812 f(x)= 0.000000 + iter: 7 x= -0.013872 g= 6.034812 f(x)= 0.000000 +The output lambda is .... -0.013872 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0532824157 RMS(Int)= 1.3171866323 + Iter 1: RMS(Cart)= 0.0037764667 RMS(Int)= 0.0023932047 + Iter 2: RMS(Cart)= 0.0003925985 RMS(Int)= 0.0002527868 + Iter 3: RMS(Cart)= 0.0000601469 RMS(Int)= 0.0000397896 + Iter 4: RMS(Cart)= 0.0000062946 RMS(Int)= 0.0000045244 + Iter 5: RMS(Cart)= 0.0000010056 RMS(Int)= 0.0000006647 + Iter 6: RMS(Cart)= 0.0000001069 RMS(Int)= 0.0000000809 + Iter 7: RMS(Cart)= 0.0000000169 RMS(Int)= 0.0000000114 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0005426713 RMS(Int)= 0.0020818654 + Iter 1: RMS(Cart)= 0.0002965669 RMS(Int)= 0.0011376783 + Iter 2: RMS(Cart)= 0.0001620651 RMS(Int)= 0.0006216932 + Iter 3: RMS(Cart)= 0.0000885618 RMS(Int)= 0.0003397249 + Iter 4: RMS(Cart)= 0.0000483947 RMS(Int)= 0.0001856417 + Iter 5: RMS(Cart)= 0.0000264451 RMS(Int)= 0.0001014430 + Iter 6: RMS(Cart)= 0.0000144508 RMS(Int)= 0.0000554329 + Iter 7: RMS(Cart)= 0.0000078966 RMS(Int)= 0.0000302910 + Iter 8: RMS(Cart)= 0.0000043150 RMS(Int)= 0.0000165523 + Iter 9: RMS(Cart)= 0.0000023579 RMS(Int)= 0.0000090449 + Iter 10: RMS(Cart)= 0.0000012885 RMS(Int)= 0.0000049425 + Iter 11: RMS(Cart)= 0.0000007041 RMS(Int)= 0.0000027008 + Iter 12: RMS(Cart)= 0.0000003847 RMS(Int)= 0.0000014758 + Iter 13: RMS(Cart)= 0.0000002102 RMS(Int)= 0.0000008065 + Iter 14: RMS(Cart)= 0.0000001149 RMS(Int)= 0.0000004407 + Iter 15: RMS(Cart)= 0.0000000628 RMS(Int)= 0.0000002408 + Iter 16: RMS(Cart)= 0.0000000343 RMS(Int)= 0.0000001316 + Iter 17: RMS(Cart)= 0.0000000187 RMS(Int)= 0.0000000719 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0037107255 0.0000050000 NO + RMS gradient 0.0016186176 0.0001000000 NO + MAX gradient 0.0068574005 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1857594143 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0138 Max(Angles) 1.55 + Max(Dihed) 10.64 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 -0.000181 0.0011 1.3976 + 2. B(C 2,C 1) 1.3808 -0.000455 0.0001 1.3810 + 3. B(C 3,C 2) 1.3971 0.000084 -0.0005 1.3966 + 4. B(C 4,C 3) 1.3936 -0.001229 0.0005 1.3941 + 5. B(H 5,C 1) 1.0811 -0.000272 0.0005 1.0815 + 6. B(H 6,C 2) 1.0844 0.003096 -0.0043 1.0802 + 7. B(H 7,C 4) 1.0821 -0.000425 0.0013 1.0833 + 8. B(C 8,C 3) 1.4954 -0.002465 0.0004 1.4958 + 9. B(C 9,C 8) 1.3105 -0.006710 0.0045 1.3150 + 10. B(H 10,C 9) 1.0812 0.000744 -0.0024 1.0788 + 11. B(H 11,C 8) 1.0837 -0.000781 0.0022 1.0859 + 12. B(H 12,C 9) 1.0888 0.006857 -0.0138 1.0750 + 13. B(C 13,C 0) 1.4961 -0.000168 0.0003 1.4964 + 14. B(H 14,C 13) 1.0837 -0.000683 0.0019 1.0856 + 15. B(C 15,C 13) 1.3120 -0.002645 0.0023 1.3144 + 16. B(H 16,C 15) 1.0795 -0.000791 0.0022 1.0817 + 17. B(H 17,C 15) 1.0810 -0.000074 0.0002 1.0812 + 18. B(C 18,C 0) 1.3945 0.000039 -0.0004 1.3941 + 19. B(C 18,C 4) 1.3829 -0.000068 0.0004 1.3833 + 20. B(H 19,C 18) 1.0823 -0.000257 0.0006 1.0829 + 21. A(C 13,C 0,C 18) 119.19 -0.000086 0.03 119.22 + 22. A(C 1,C 0,C 18) 117.91 0.000264 -0.02 117.88 + 23. A(C 1,C 0,C 13) 122.90 -0.000180 0.02 122.92 + 24. A(C 0,C 1,C 2) 121.07 -0.000067 0.05 121.12 + 25. A(C 0,C 1,H 5) 119.88 -0.000044 -0.00 119.88 + 26. A(C 2,C 1,H 5) 119.04 0.000111 -0.02 119.02 + 27. A(C 1,C 2,H 6) 119.15 0.000726 -0.11 119.04 + 28. A(C 1,C 2,C 3) 120.93 -0.000728 -0.05 120.88 + 29. A(C 3,C 2,H 6) 119.91 0.000001 0.03 119.94 + 30. A(C 2,C 3,C 8) 122.59 -0.001862 0.11 122.71 + 31. A(C 4,C 3,C 8) 119.27 0.000507 -0.03 119.24 + 32. A(C 2,C 3,C 4) 118.01 0.001215 0.06 118.07 + 33. A(C 3,C 4,H 7) 119.40 0.000311 -0.00 119.40 + 34. A(H 7,C 4,C 18) 119.62 0.000374 -0.02 119.61 + 35. A(C 3,C 4,C 18) 120.98 -0.000686 0.02 121.00 + 36. A(C 3,C 8,C 9) 126.09 -0.003773 1.55 127.63 + 37. A(C 3,C 8,H 11) 114.14 0.001323 0.54 114.67 + 38. A(C 9,C 8,H 11) 118.78 0.001163 1.48 120.26 + 39. A(H 10,C 9,H 12) 115.56 0.000425 -0.28 115.28 + 40. A(C 8,C 9,H 10) 123.02 -0.000633 -0.52 122.51 + 41. A(C 8,C 9,H 12) 121.34 0.000157 -0.69 120.65 + 42. A(C 0,C 13,H 14) 114.16 0.000088 -0.02 114.13 + 43. A(C 0,C 13,C 15) 126.89 -0.000045 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.96 -0.000044 0.01 118.97 + 45. A(C 13,C 15,H 16) 123.13 -0.000055 0.02 123.15 + 46. A(C 13,C 15,H 17) 121.27 -0.000025 -0.01 121.26 + 47. A(H 16,C 15,H 17) 115.60 0.000079 -0.02 115.58 + 48. A(C 0,C 18,C 4) 121.06 -0.000033 -0.02 121.04 + 49. A(C 0,C 18,H 19) 119.34 -0.000027 0.02 119.37 + 50. A(C 4,C 18,H 19) 119.59 0.000059 -0.00 119.59 + 51. D(C 2,C 1,C 0,C 13) -179.96 -0.000003 -0.13 -180.10 + 52. D(C 2,C 1,C 0,C 18) 0.34 0.000207 -0.23 0.11 + 53. D(H 5,C 1,C 0,C 13) 0.32 0.000117 -0.15 0.17 + 54. D(H 5,C 1,C 0,C 18) -179.38 0.000328 -0.24 -179.62 + 55. D(C 3,C 2,C 1,H 5) -179.38 0.000307 -0.24 -179.62 + 56. D(C 3,C 2,C 1,C 0) 0.90 0.000427 -0.24 0.66 + 57. D(H 6,C 2,C 1,H 5) -0.06 0.000194 0.09 0.03 + 58. D(H 6,C 2,C 1,C 0) -179.78 0.000314 0.09 -179.69 + 59. D(C 4,C 3,C 2,H 6) 178.61 -0.000986 0.70 179.31 + 60. D(C 4,C 3,C 2,C 1) -2.08 -0.001094 0.90 -1.17 + 61. D(C 8,C 3,C 2,H 6) 2.74 0.001265 -1.87 0.86 + 62. D(C 8,C 3,C 2,C 1) -177.95 0.001157 -1.67 -179.62 + 63. D(H 7,C 4,C 3,C 2) -178.37 0.000984 -0.74 -179.11 + 64. D(H 7,C 4,C 3,C 8) -2.35 -0.001293 1.32 -1.03 + 65. D(C 18,C 4,C 3,C 2) 2.06 0.001108 -1.04 1.02 + 66. D(C 18,C 4,C 3,C 8) 178.07 -0.001169 1.03 179.10 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.004343 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -175.82 -0.002091 -2.29 -178.11 + 69. D(H 11,C 8,C 3,C 2) -168.38 0.002897 -8.36 -176.73 + 70. D(H 11,C 8,C 3,C 4) 15.80 0.005149 -10.64 5.15 + 71. D(H 10,C 9,C 8,C 3) 9.60 0.005480 -5.88 3.72 + 72. D(H 10,C 9,C 8,H 11) 177.49 -0.002082 1.66 179.15 + 73. D(H 12,C 9,C 8,C 3) -173.79 0.004399 -6.83 -180.62 + 74. D(H 12,C 9,C 8,H 11) -5.90 -0.003163 0.71 -5.19 + 75. D(H 14,C 13,C 0,C 1) -178.85 0.000128 -0.20 -179.05 + 76. D(H 14,C 13,C 0,C 18) 0.84 -0.000084 -0.10 0.74 + 77. D(C 15,C 13,C 0,C 1) 1.18 0.000073 -0.01 1.17 + 78. D(C 15,C 13,C 0,C 18) -179.12 -0.000140 0.08 -179.04 + 79. D(H 16,C 15,C 13,C 0) -0.09 -0.000090 0.33 0.25 + 80. D(H 16,C 15,C 13,H 14) 179.95 -0.000148 0.57 180.52 + 81. D(H 17,C 15,C 13,C 0) -179.86 0.000167 -0.60 -180.46 + 82. D(H 17,C 15,C 13,H 14) 0.18 0.000109 -0.36 -0.18 + 83. D(C 4,C 18,C 0,C 1) -0.36 -0.000195 0.11 -0.24 + 84. D(H 19,C 18,C 4,C 3) 179.54 -0.000284 0.31 179.85 + 85. D(H 19,C 18,C 0,C 1) 179.24 -0.000374 0.33 179.57 + 86. D(H 19,C 18,C 0,C 13) -0.47 -0.000171 0.23 -0.24 + 87. D(C 0,C 18,C 4,C 3) -0.87 -0.000463 0.53 -0.34 + 88. D(C 4,C 18,C 0,C 13) 179.93 0.000008 0.01 179.95 + 89. D(C 0,C 18,C 4,H 7) 179.56 -0.000338 0.23 179.79 + 90. D(H 19,C 18,C 4,H 7) -0.04 -0.000159 0.02 -0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 41 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.359138 -1.368458 -0.241859 + C -0.501146 -0.776256 0.686841 + C -0.682971 0.592238 0.719374 + C -0.021857 1.425481 -0.185543 + C 0.845091 0.837299 -1.105216 + H -1.033212 -1.393181 1.398179 + H -1.351953 1.015911 1.454023 + H 1.379657 1.464459 -1.808450 + C -0.179892 2.912904 -0.178122 + C -0.927115 3.620670 0.640357 + H -1.484089 3.182906 1.453678 + H 0.350750 3.412439 -0.982974 + H -0.961553 4.693112 0.574672 + C 0.588270 -2.845631 -0.311259 + H 1.296535 -3.149446 -1.075842 + C 0.026433 -3.767458 0.438513 + H -0.693528 -3.541632 1.213630 + H 0.254735 -4.815749 0.304435 + C 1.029665 -0.533362 -1.134459 + H 1.707045 -0.966245 -1.859977 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.678672 -2.586011 -0.457048 + 1 C 6.0000 0 12.011 -0.947028 -1.466910 1.297941 + 2 C 6.0000 0 12.011 -1.290629 1.119168 1.359420 + 3 C 6.0000 0 12.011 -0.041304 2.693769 -0.350625 + 4 C 6.0000 0 12.011 1.596990 1.582265 -2.088556 + 5 H 1.0000 0 1.008 -1.952489 -2.632731 2.642176 + 6 H 1.0000 0 1.008 -2.554822 1.919794 2.747705 + 7 H 1.0000 0 1.008 2.607174 2.767426 -3.417476 + 8 C 6.0000 0 12.011 -0.339946 5.504590 -0.336602 + 9 C 6.0000 0 12.011 -1.751993 6.842074 1.210099 + 10 H 1.0000 0 1.008 -2.804523 6.014821 2.747054 + 11 H 1.0000 0 1.008 0.662822 6.448575 -1.857551 + 12 H 1.0000 0 1.008 -1.817072 8.868697 1.085972 + 13 C 6.0000 0 12.011 1.111669 -5.377464 -0.588194 + 14 H 1.0000 0 1.008 2.450096 -5.951591 -2.033048 + 15 C 6.0000 0 12.011 0.049950 -7.119464 0.828670 + 16 H 1.0000 0 1.008 -1.310579 -6.692715 2.293429 + 17 H 1.0000 0 1.008 0.481379 -9.100446 0.575298 + 18 C 6.0000 0 12.011 1.945785 -1.007907 -2.143818 + 19 H 1.0000 0 1.008 3.225848 -1.825938 -3.514847 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397596244331 0.00000000 0.00000000 + C 2 1 0 1.380903598952 121.10624411 0.00000000 + C 3 2 1 1.396509942683 120.91050021 0.66689739 + C 4 3 2 1.394043300382 118.04388379 358.82939909 + H 2 1 3 1.081524127949 119.87909631 180.29527143 + H 3 2 1 1.080159260672 119.09634285 180.29908415 + H 5 4 3 1.083341542304 119.39682645 180.82713134 + C 4 3 2 1.495812913955 122.68931195 180.56647020 + C 9 4 3 1.314983833826 126.75079085 0.00000000 + H 10 9 4 1.078586668678 122.97888839 3.36253419 + H 9 4 3 1.085773296878 113.71460120 183.63919752 + H 10 9 4 1.075003849902 121.13936643 178.99760184 + C 1 2 3 1.496448583565 122.91122247 179.87664728 + H 14 1 2 1.085601827302 114.13026345 180.92686171 + C 14 1 2 1.314375970916 126.89872770 1.17142194 + H 16 14 1 1.081733333852 123.15000928 0.25907457 + H 16 14 1 1.081208354660 121.26456346 179.55243630 + C 5 4 3 1.383340935602 120.99618684 0.97711638 + H 19 5 4 1.082869921212 119.58526022 179.86599594 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.641074147582 0.00000000 0.00000000 + C 2 1 0 2.609529619365 121.10624411 0.00000000 + C 3 2 1 2.639021334969 120.91050021 0.66689739 + C 4 3 2 2.634360056550 118.04388379 358.82939909 + H 2 1 3 2.043784409051 119.87909631 180.29527143 + H 3 2 1 2.041205183689 119.09634285 180.29908415 + H 5 4 3 2.047218824454 119.39682645 180.82713134 + C 4 3 2 2.826676754958 122.68931195 180.56647020 + C 9 4 3 2.484959316466 126.75079085 0.00000000 + H 10 9 4 2.038233415500 122.97888839 3.36253419 + H 9 4 3 2.051814174625 113.71460120 183.63919752 + H 10 9 4 2.031462869225 121.13936643 178.99760184 + C 1 2 3 2.827877996432 122.91122247 179.87664728 + H 14 1 2 2.051490144084 114.13026345 180.92686171 + C 14 1 2 2.483810622038 126.89872770 1.17142194 + H 16 14 1 2.044179750914 123.15000928 0.25907457 + H 16 14 1 2.043187684016 121.26456346 179.55243630 + C 5 4 3 2.614135518129 120.99618684 0.97711638 + H 19 5 4 2.046327589751 119.58526022 179.86599594 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7732851866 0.000000000000 0.00860270 0.00038053 0.0239741 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77406703 -0.0007818446 0.003087 0.003087 0.028628 0.001266 + *** Restarting incremental Fock matrix formation *** + 2 -379.77687032 -0.0028032905 0.003932 0.004900 0.013368 0.000602 + 3 -379.77740556 -0.0005352411 0.001793 0.003922 0.009427 0.000442 + 4 -379.77752675 -0.0001211902 0.000168 0.000170 0.001129 0.000038 + 5 -379.77752784 -0.0000010849 0.000066 0.000101 0.000652 0.000024 + 6 -379.77752808 -0.0000002447 0.000014 0.000020 0.000046 0.000003 + 7 -379.77752809 -0.0000000085 0.000005 0.000012 0.000027 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77752809 Eh -10334.27192 eV + Last Energy change ... -1.8033e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0769e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777528092839 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000581731 0.000148419 -0.000832840 + 2 C : -0.000523094 0.000671847 -0.000157737 + 3 C : -0.000088054 0.001635589 0.002291734 + 4 C : -0.002957195 -0.001380784 -0.003986374 + 5 C : 0.000669003 0.000700899 0.001388531 + 6 H : -0.000085083 -0.000082532 0.000056710 + 7 H : 0.000760902 -0.000282639 -0.000554841 + 8 H : 0.000476156 0.000472654 -0.000384110 + 9 C : 0.006981805 0.000311269 0.005553610 + 10 C : -0.008851377 0.004913662 -0.001842870 + 11 H : 0.001904626 0.000567384 -0.000406655 + 12 H : -0.001393878 -0.001087105 -0.003220801 + 13 H : 0.002577510 -0.005601102 0.001837557 + 14 C : 0.000011400 0.000838145 0.000131427 + 15 H : 0.000586748 -0.000239094 -0.000892893 + 16 C : 0.000977737 -0.000913400 0.000512780 + 17 H : -0.001124985 0.000157000 0.000631903 + 18 H : -0.000291724 -0.000075427 -0.000250716 + 19 C : -0.000412779 -0.000588873 0.000270229 + 20 H : 0.000200552 -0.000165912 -0.000144644 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0170822079 +RMS gradient ... 0.0022053036 +MAX gradient ... 0.0088513773 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.895 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.746 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777528093 Eh +Current gradient norm .... 0.017082208 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.907253213 +Lowest eigenvalues of augmented Hessian: + -0.001936401 0.006828465 0.009494063 0.011526188 0.011769967 +Length of the computed step .... 0.463580436 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.001936 + iter: 1 x= -0.004195 g= 55.306789 f(x)= 0.124907 + iter: 2 x= -0.005763 g= 25.331073 f(x)= 0.039734 + iter: 3 x= -0.006238 g= 16.337951 f(x)= 0.007748 + iter: 4 x= -0.006269 g= 14.486983 f(x)= 0.000451 + iter: 5 x= -0.006269 g= 14.375664 f(x)= 0.000002 + iter: 6 x= -0.006269 g= 14.375234 f(x)= 0.000000 + iter: 7 x= -0.006269 g= 14.375234 f(x)= 0.000000 +The output lambda is .... -0.006269 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0436205317 RMS(Int)= 2.1863920683 + Iter 1: RMS(Cart)= 0.0023489037 RMS(Int)= 0.0017225816 + Iter 2: RMS(Cart)= 0.0001685343 RMS(Int)= 0.0001355988 + Iter 3: RMS(Cart)= 0.0000160761 RMS(Int)= 0.0000111054 + Iter 4: RMS(Cart)= 0.0000014771 RMS(Int)= 0.0000012437 + Iter 5: RMS(Cart)= 0.0000001492 RMS(Int)= 0.0000001025 + Iter 6: RMS(Cart)= 0.0000000147 RMS(Int)= 0.0000000122 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0010708918 RMS(Int)= 0.0042550164 + Iter 1: RMS(Cart)= 0.0005963244 RMS(Int)= 0.0023694786 + Iter 2: RMS(Cart)= 0.0003320734 RMS(Int)= 0.0013195121 + Iter 3: RMS(Cart)= 0.0001849246 RMS(Int)= 0.0007348173 + Iter 4: RMS(Cart)= 0.0001029818 RMS(Int)= 0.0004092120 + Iter 5: RMS(Cart)= 0.0000573495 RMS(Int)= 0.0002278868 + Iter 6: RMS(Cart)= 0.0000319375 RMS(Int)= 0.0001269085 + Iter 7: RMS(Cart)= 0.0000177857 RMS(Int)= 0.0000706746 + Iter 8: RMS(Cart)= 0.0000099048 RMS(Int)= 0.0000393582 + Iter 9: RMS(Cart)= 0.0000055159 RMS(Int)= 0.0000219184 + Iter 10: RMS(Cart)= 0.0000030718 RMS(Int)= 0.0000122062 + Iter 11: RMS(Cart)= 0.0000017107 RMS(Int)= 0.0000067976 + Iter 12: RMS(Cart)= 0.0000009527 RMS(Int)= 0.0000037855 + Iter 13: RMS(Cart)= 0.0000005305 RMS(Int)= 0.0000021081 + Iter 14: RMS(Cart)= 0.0000002954 RMS(Int)= 0.0000011740 + Iter 15: RMS(Cart)= 0.0000001645 RMS(Int)= 0.0000006538 + Iter 16: RMS(Cart)= 0.0000000916 RMS(Int)= 0.0000003641 + Iter 17: RMS(Cart)= 0.0000000510 RMS(Int)= 0.0000002028 + Iter 18: RMS(Cart)= 0.0000000284 RMS(Int)= 0.0000001129 + Iter 19: RMS(Cart)= 0.0000000158 RMS(Int)= 0.0000000629 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017002712 0.0000050000 NO + RMS gradient 0.0009620307 0.0001000000 NO + MAX gradient 0.0057826072 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.2103687005 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0045 Max(Angles) 1.57 + Max(Dihed) 12.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3976 0.000938 0.0007 1.3983 + 2. B(C 2,C 1) 1.3809 -0.000154 0.0004 1.3813 + 3. B(C 3,C 2) 1.3965 -0.000545 -0.0004 1.3961 + 4. B(C 4,C 3) 1.3940 -0.000323 0.0012 1.3952 + 5. B(H 5,C 1) 1.0815 0.000126 0.0013 1.0828 + 6. B(H 6,C 2) 1.0802 -0.000959 -0.0045 1.0756 + 7. B(H 7,C 4) 1.0833 0.000758 -0.0002 1.0831 + 8. B(C 8,C 3) 1.4958 -0.001010 0.0015 1.4973 + 9. B(C 9,C 8) 1.3150 0.002162 -0.0036 1.3113 + 10. B(H 10,C 9) 1.0786 -0.001520 -0.0016 1.0770 + 11. B(H 11,C 8) 1.0858 0.001206 -0.0023 1.0835 + 12. B(H 12,C 9) 1.0750 -0.005783 -0.0027 1.0723 + 13. B(C 13,C 0) 1.4964 0.000248 0.0004 1.4968 + 14. B(H 14,C 13) 1.0856 0.001079 -0.0002 1.0854 + 15. B(C 15,C 13) 1.3144 0.001281 0.0017 1.3160 + 16. B(H 16,C 15) 1.0817 0.001234 -0.0004 1.0814 + 17. B(H 17,C 15) 1.0812 0.000043 0.0003 1.0815 + 18. B(C 18,C 0) 1.3942 -0.000339 0.0007 1.3949 + 19. B(C 18,C 4) 1.3833 0.000406 0.0007 1.3840 + 20. B(H 19,C 18) 1.0829 0.000289 0.0004 1.0833 + 21. A(C 13,C 0,C 18) 119.21 -0.000060 -0.02 119.19 + 22. A(C 1,C 0,C 18) 117.88 0.000105 -0.01 117.87 + 23. A(C 1,C 0,C 13) 122.91 -0.000045 -0.02 122.89 + 24. A(C 0,C 1,C 2) 121.11 0.000142 -0.03 121.07 + 25. A(C 0,C 1,H 5) 119.88 -0.000081 -0.02 119.86 + 26. A(C 2,C 1,H 5) 119.01 -0.000061 0.01 119.03 + 27. A(C 1,C 2,H 6) 119.10 0.000460 0.04 119.14 + 28. A(C 1,C 2,C 3) 120.91 -0.000750 0.09 121.00 + 29. A(C 3,C 2,H 6) 119.99 0.000289 0.09 120.09 + 30. A(C 2,C 3,C 8) 122.69 -0.001419 0.01 122.70 + 31. A(C 4,C 3,C 8) 119.24 0.000290 0.23 119.47 + 32. A(C 2,C 3,C 4) 118.04 0.001107 0.03 118.07 + 33. A(C 3,C 4,H 7) 119.40 0.000177 -0.03 119.37 + 34. A(H 7,C 4,C 18) 119.61 0.000229 0.04 119.65 + 35. A(C 3,C 4,C 18) 121.00 -0.000407 -0.01 120.99 + 36. A(C 3,C 8,C 9) 126.75 -0.000685 -1.46 125.29 + 37. A(C 3,C 8,H 11) 113.71 -0.001205 0.17 113.88 + 38. A(C 9,C 8,H 11) 119.44 0.001781 -0.10 119.34 + 39. A(H 10,C 9,H 12) 115.75 0.000365 0.29 116.04 + 40. A(C 8,C 9,H 10) 122.98 -0.000128 1.18 124.16 + 41. A(C 8,C 9,H 12) 121.14 -0.000456 1.57 122.71 + 42. A(C 0,C 13,H 14) 114.13 -0.000087 -0.02 114.11 + 43. A(C 0,C 13,C 15) 126.90 0.000009 0.03 126.92 + 44. A(H 14,C 13,C 15) 118.97 0.000078 -0.00 118.97 + 45. A(C 13,C 15,H 16) 123.15 0.000079 0.00 123.15 + 46. A(C 13,C 15,H 17) 121.26 -0.000028 0.01 121.27 + 47. A(H 16,C 15,H 17) 115.58 -0.000058 -0.01 115.57 + 48. A(C 0,C 18,C 4) 121.05 -0.000208 -0.00 121.05 + 49. A(C 0,C 18,H 19) 119.36 0.000043 -0.04 119.33 + 50. A(C 4,C 18,H 19) 119.59 0.000165 0.03 119.62 + 51. D(C 2,C 1,C 0,C 13) 179.88 -0.000105 0.22 180.10 + 52. D(C 2,C 1,C 0,C 18) 0.06 0.000007 0.06 0.12 + 53. D(H 5,C 1,C 0,C 13) 0.17 0.000041 0.18 0.35 + 54. D(H 5,C 1,C 0,C 18) -179.64 0.000154 0.02 -179.62 + 55. D(C 3,C 2,C 1,H 5) -179.63 0.000206 -0.93 -180.56 + 56. D(C 3,C 2,C 1,C 0) 0.67 0.000352 -1.00 -0.34 + 57. D(H 6,C 2,C 1,H 5) 0.01 0.000054 0.49 0.50 + 58. D(H 6,C 2,C 1,C 0) -179.70 0.000199 0.42 -179.28 + 59. D(C 4,C 3,C 2,H 6) 179.20 -0.000474 -0.05 179.15 + 60. D(C 4,C 3,C 2,C 1) -1.17 -0.000627 1.58 0.41 + 61. D(C 8,C 3,C 2,H 6) 0.94 0.000377 -2.06 -1.12 + 62. D(C 8,C 3,C 2,C 1) -179.43 0.000224 -0.43 -179.86 + 63. D(H 7,C 4,C 3,C 2) -179.17 0.000481 -1.18 -180.35 + 64. D(H 7,C 4,C 3,C 8) -0.85 -0.000372 0.74 -0.10 + 65. D(C 18,C 4,C 3,C 2) 0.98 0.000548 -1.28 -0.30 + 66. D(C 18,C 4,C 3,C 8) 179.30 -0.000305 0.64 179.95 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.001262 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -178.24 -0.000414 -1.89 -180.14 + 69. D(H 11,C 8,C 3,C 2) -176.36 0.000709 -4.36 -180.72 + 70. D(H 11,C 8,C 3,C 4) 5.40 0.001557 -6.25 -0.85 + 71. D(H 10,C 9,C 8,C 3) 3.36 0.002228 -4.54 -1.18 + 72. D(H 10,C 9,C 8,H 11) 179.54 0.000052 1.62 181.16 + 73. D(H 12,C 9,C 8,C 3) 179.00 -0.001350 5.89 184.89 + 74. D(H 12,C 9,C 8,H 11) -4.83 -0.003526 12.05 7.22 + 75. D(H 14,C 13,C 0,C 1) -179.07 -0.000020 0.33 -178.74 + 76. D(H 14,C 13,C 0,C 18) 0.74 -0.000134 0.47 1.21 + 77. D(C 15,C 13,C 0,C 1) 1.17 0.000128 -0.35 0.82 + 78. D(C 15,C 13,C 0,C 18) -179.02 0.000014 -0.21 -179.23 + 79. D(H 16,C 15,C 13,C 0) 0.26 0.000266 -1.11 -0.85 + 80. D(H 16,C 15,C 13,H 14) -179.49 0.000421 -1.92 -181.41 + 81. D(H 17,C 15,C 13,C 0) 179.55 -0.000417 1.83 181.38 + 82. D(H 17,C 15,C 13,H 14) -0.19 -0.000263 1.02 0.82 + 83. D(C 4,C 18,C 0,C 1) -0.26 -0.000092 0.28 0.03 + 84. D(H 19,C 18,C 4,C 3) 179.87 -0.000108 0.14 180.01 + 85. D(H 19,C 18,C 0,C 1) 179.60 -0.000167 0.47 180.07 + 86. D(H 19,C 18,C 0,C 13) -0.22 -0.000059 0.34 0.12 + 87. D(C 0,C 18,C 4,C 3) -0.27 -0.000184 0.34 0.06 + 88. D(C 4,C 18,C 0,C 13) 179.92 0.000016 0.16 180.08 + 89. D(C 0,C 18,C 4,H 7) 179.88 -0.000117 0.23 180.11 + 90. D(H 19,C 18,C 4,H 7) 0.02 -0.000041 0.04 0.06 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 42 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.353413 -1.366764 -0.247696 + C -0.495256 -0.769604 0.689388 + C -0.670456 0.600211 0.722449 + C 0.000517 1.432009 -0.176072 + C 0.847548 0.837815 -1.112186 + H -1.023838 -1.384471 1.407064 + H -1.320632 1.025658 1.466264 + H 1.375542 1.462304 -1.822376 + C -0.157880 2.920865 -0.169673 + C -0.917888 3.607500 0.649249 + H -1.526620 3.149350 1.410871 + H 0.440927 3.438102 -0.910151 + H -1.048990 4.666280 0.541501 + C 0.571761 -2.845774 -0.320975 + H 1.276092 -3.152484 -1.087711 + C 0.014529 -3.765748 0.437390 + H -0.678654 -3.534565 1.234544 + H 0.256121 -4.813129 0.318289 + C 1.020493 -0.534883 -1.146797 + H 1.683270 -0.972670 -1.883373 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.667853 -2.582809 -0.468078 + 1 C 6.0000 0 12.011 -0.935899 -1.454341 1.302754 + 2 C 6.0000 0 12.011 -1.266977 1.134234 1.365231 + 3 C 6.0000 0 12.011 0.000977 2.706104 -0.332727 + 4 C 6.0000 0 12.011 1.601633 1.583241 -2.101726 + 5 H 1.0000 0 1.008 -1.934773 -2.616270 2.658966 + 6 H 1.0000 0 1.008 -2.495632 1.938212 2.770838 + 7 H 1.0000 0 1.008 2.599398 2.763354 -3.443791 + 8 C 6.0000 0 12.011 -0.298350 5.519634 -0.320636 + 9 C 6.0000 0 12.011 -1.734557 6.817188 1.226902 + 10 H 1.0000 0 1.008 -2.884894 5.951409 2.666160 + 11 H 1.0000 0 1.008 0.833232 6.497071 -1.719937 + 12 H 1.0000 0 1.008 -1.982303 8.817991 1.023288 + 13 C 6.0000 0 12.011 1.080471 -5.377734 -0.606555 + 14 H 1.0000 0 1.008 2.411465 -5.957332 -2.055476 + 15 C 6.0000 0 12.011 0.027457 -7.116233 0.826548 + 16 H 1.0000 0 1.008 -1.282470 -6.679359 2.332950 + 17 H 1.0000 0 1.008 0.483998 -9.095496 0.601479 + 18 C 6.0000 0 12.011 1.928452 -1.010783 -2.167132 + 19 H 1.0000 0 1.008 3.180920 -1.838081 -3.559059 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.398200544605 0.00000000 0.00000000 + C 2 1 0 1.381369118808 121.10059735 0.00000000 + C 3 2 1 1.396220277644 120.95831662 359.68998350 + C 4 3 2 1.395291128870 118.02031382 0.31897918 + H 2 1 3 1.082829274185 119.86611671 180.27545570 + H 3 2 1 1.075636908780 119.04101413 180.84886980 + H 5 4 3 1.083113384577 119.36070074 179.73684858 + C 4 3 2 1.497271664068 122.60282207 180.24305156 + C 9 4 3 1.311379017483 125.77716923 0.00000000 + H 10 9 4 1.077276474130 123.11354851 359.29230513 + H 9 4 3 1.083702956225 114.40785818 178.73523339 + H 10 9 4 1.072292485307 121.67547765 185.41897092 + C 1 2 3 1.496835843410 122.91245335 180.07924166 + H 14 1 2 1.085374730134 114.10840572 181.29191543 + C 14 1 2 1.316046025467 126.92321012 0.80365788 + H 16 14 1 1.081389566873 123.14445644 359.12731572 + H 16 14 1 1.081461176329 121.26287933 181.35856380 + C 5 4 3 1.383982915241 120.99896009 359.82335137 + H 19 5 4 1.083270523162 119.62355980 179.97284014 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.642216109603 0.00000000 0.00000000 + C 2 1 0 2.610409324404 121.10059735 0.00000000 + C 3 2 1 2.638473947375 120.95831662 359.68998350 + C 4 3 2 2.636718110653 118.02031382 0.31897918 + H 2 1 3 2.046250778002 119.86611671 180.27545570 + H 3 2 1 2.032659177132 119.04101413 180.84886980 + H 5 4 3 2.046787668835 119.36070074 179.73684858 + C 4 3 2 2.829433393168 122.60282207 180.24305156 + C 9 4 3 2.478147200814 125.77716923 0.00000000 + H 10 9 4 2.035757506623 123.11354851 359.29230513 + H 9 4 3 2.047901797786 114.40785818 178.73523339 + H 10 9 4 2.026339132692 121.67547765 185.41897092 + C 1 2 3 2.828609811483 122.91245335 180.07924166 + H 14 1 2 2.051060992632 114.10840572 181.29191543 + C 14 1 2 2.486966567769 126.92321012 0.80365788 + H 16 14 1 2.043530125471 123.14445644 359.12731572 + H 16 14 1 2.043665447731 121.26287933 181.35856380 + C 5 4 3 2.615348683831 120.99896009 359.82335137 + H 19 5 4 2.047084617727 119.62355980 179.97284014 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7747737205 0.000000000000 0.00557734 0.00030132 0.0143009 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77523203 -0.0004583094 0.001992 0.001992 0.017917 0.000978 + *** Restarting incremental Fock matrix formation *** + 2 -379.77679763 -0.0015655995 0.002538 0.003310 0.007690 0.000407 + 3 -379.77703156 -0.0002339335 0.001184 0.002567 0.004912 0.000271 + 4 -379.77707942 -0.0000478618 0.000173 0.000277 0.000960 0.000037 + 5 -379.77708074 -0.0000013110 0.000079 0.000141 0.000694 0.000027 + 6 -379.77708102 -0.0000002836 0.000015 0.000021 0.000078 0.000004 + 7 -379.77708103 -0.0000000085 0.000006 0.000006 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77708103 Eh -10334.25976 eV + Last Energy change ... -1.5864e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8225e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777081029361 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001304630 -0.000066649 -0.000698027 + 2 C : -0.000213668 0.001254501 0.000205666 + 3 C : -0.005158774 0.003503543 0.002725351 + 4 C : -0.002321781 -0.000885934 0.000329558 + 5 C : 0.000523575 0.000800713 -0.000337104 + 6 H : -0.000402584 -0.000794381 0.001014379 + 7 H : 0.003776668 -0.001696789 -0.002976562 + 8 H : 0.000004860 0.000370217 -0.000470108 + 9 C : -0.003796149 0.004653194 -0.002468334 + 10 C : 0.007323127 0.003266624 0.004976459 + 11 H : 0.000703270 0.001771397 -0.002074436 + 12 H : 0.002389097 -0.000679601 0.002140706 + 13 H : -0.004343484 -0.009425428 -0.002115945 + 14 C : 0.000754391 0.002179568 -0.001908522 + 15 H : 0.001047637 -0.000034727 -0.000231810 + 16 C : -0.003569244 -0.002890636 -0.000530488 + 17 H : 0.000431831 0.000164289 0.001548209 + 18 H : 0.000946065 -0.000165115 0.000885810 + 19 C : 0.000287793 -0.000917450 0.000399063 + 20 H : 0.000312740 -0.000407336 -0.000413867 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0196235373 +RMS gradient ... 0.0025333878 +MAX gradient ... 0.0094254276 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.750 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777081029 Eh +Current gradient norm .... 0.019623537 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983939323 +Lowest eigenvalues of augmented Hessian: + -0.001898879 0.009488816 0.011269191 0.011529002 0.011834106 +Length of the computed step .... 0.181416922 +The final length of the internal step .... 0.181416922 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0191230226 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0269978944 RMS(Int)= 2.1889702395 + Iter 1: RMS(Cart)= 0.0011673612 RMS(Int)= 0.0008781792 + Iter 2: RMS(Cart)= 0.0000967134 RMS(Int)= 0.0000692897 + Iter 3: RMS(Cart)= 0.0000105204 RMS(Int)= 0.0000082040 + Iter 4: RMS(Cart)= 0.0000009132 RMS(Int)= 0.0000006862 + Iter 5: RMS(Cart)= 0.0000000947 RMS(Int)= 0.0000000720 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0002581845 RMS(Int)= 0.0009943179 + Iter 1: RMS(Cart)= 0.0001410739 RMS(Int)= 0.0005433041 + Iter 2: RMS(Cart)= 0.0000770840 RMS(Int)= 0.0002968666 + Iter 3: RMS(Cart)= 0.0000421195 RMS(Int)= 0.0001622110 + Iter 4: RMS(Cart)= 0.0000230145 RMS(Int)= 0.0000886338 + Iter 5: RMS(Cart)= 0.0000125754 RMS(Int)= 0.0000484304 + Iter 6: RMS(Cart)= 0.0000068713 RMS(Int)= 0.0000264629 + Iter 7: RMS(Cart)= 0.0000037546 RMS(Int)= 0.0000144596 + Iter 8: RMS(Cart)= 0.0000020515 RMS(Int)= 0.0000079009 + Iter 9: RMS(Cart)= 0.0000011210 RMS(Int)= 0.0000043171 + Iter 10: RMS(Cart)= 0.0000006125 RMS(Int)= 0.0000023589 + Iter 11: RMS(Cart)= 0.0000003347 RMS(Int)= 0.0000012889 + Iter 12: RMS(Cart)= 0.0000001829 RMS(Int)= 0.0000007043 + Iter 13: RMS(Cart)= 0.0000000999 RMS(Int)= 0.0000003848 + Iter 14: RMS(Cart)= 0.0000000546 RMS(Int)= 0.0000002103 + Iter 15: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000001149 + Iter 16: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000628 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0004470635 0.0000050000 NO + RMS gradient 0.0017089285 0.0001000000 NO + MAX gradient 0.0085629869 0.0003000000 NO + RMS step 0.0191230226 0.0020000000 NO + MAX step 0.1200792459 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0190 Max(Angles) 1.13 + Max(Dihed) 6.88 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3982 0.001851 -0.0012 1.3970 + 2. B(C 2,C 1) 1.3814 0.000362 -0.0002 1.3812 + 3. B(C 3,C 2) 1.3962 -0.000666 0.0005 1.3968 + 4. B(C 4,C 3) 1.3953 0.000981 -0.0007 1.3945 + 5. B(H 5,C 1) 1.0828 0.001320 -0.0024 1.0804 + 6. B(H 6,C 2) 1.0756 -0.005012 0.0052 1.0808 + 7. B(H 7,C 4) 1.0831 0.000524 -0.0015 1.0816 + 8. B(C 8,C 3) 1.4973 -0.000650 0.0005 1.4978 + 9. B(C 9,C 8) 1.3114 -0.003941 0.0022 1.3136 + 10. B(H 10,C 9) 1.0773 -0.002617 0.0041 1.0813 + 11. B(H 11,C 8) 1.0837 -0.000467 -0.0017 1.0820 + 12. B(H 12,C 9) 1.0723 -0.008563 0.0190 1.0913 + 13. B(C 13,C 0) 1.4968 0.000693 -0.0006 1.4963 + 14. B(H 14,C 13) 1.0854 0.000853 -0.0025 1.0829 + 15. B(C 15,C 13) 1.3160 0.004046 -0.0032 1.3129 + 16. B(H 16,C 15) 1.0814 0.000900 -0.0028 1.0786 + 17. B(H 17,C 15) 1.0815 0.000274 -0.0003 1.0812 + 18. B(C 18,C 0) 1.3948 0.000341 0.0002 1.3950 + 19. B(C 18,C 4) 1.3840 0.001409 -0.0006 1.3834 + 20. B(H 19,C 18) 1.0833 0.000637 -0.0009 1.0824 + 21. A(C 13,C 0,C 18) 119.21 -0.000044 0.02 119.22 + 22. A(C 1,C 0,C 18) 117.88 0.000142 -0.01 117.87 + 23. A(C 1,C 0,C 13) 122.91 -0.000099 0.00 122.92 + 24. A(C 0,C 1,C 2) 121.10 0.000043 0.02 121.12 + 25. A(C 0,C 1,H 5) 119.87 -0.000107 0.02 119.89 + 26. A(C 2,C 1,H 5) 119.03 0.000064 -0.01 119.03 + 27. A(C 1,C 2,H 6) 119.04 0.000444 -0.06 118.98 + 28. A(C 1,C 2,C 3) 120.96 -0.000415 0.02 120.98 + 29. A(C 3,C 2,H 6) 119.99 -0.000040 -0.07 119.92 + 30. A(C 2,C 3,C 8) 122.60 -0.002387 0.26 122.87 + 31. A(C 4,C 3,C 8) 119.38 0.001292 -0.09 119.28 + 32. A(C 2,C 3,C 4) 118.02 0.001094 -0.03 117.99 + 33. A(C 3,C 4,H 7) 119.36 0.000167 0.03 119.39 + 34. A(H 7,C 4,C 18) 119.64 0.000393 -0.04 119.60 + 35. A(C 3,C 4,C 18) 121.00 -0.000560 0.02 121.02 + 36. A(C 3,C 8,C 9) 125.78 -0.004977 1.13 126.90 + 37. A(C 3,C 8,H 11) 114.41 0.001728 0.03 114.44 + 38. A(C 9,C 8,H 11) 119.80 0.003239 -0.37 119.44 + 39. A(H 10,C 9,H 12) 114.95 -0.001296 -0.00 114.95 + 40. A(C 8,C 9,H 10) 123.11 0.000301 -0.49 122.63 + 41. A(C 8,C 9,H 12) 121.68 0.000513 -0.65 121.02 + 42. A(C 0,C 13,H 14) 114.11 -0.000252 0.03 114.14 + 43. A(C 0,C 13,C 15) 126.92 0.000168 -0.01 126.91 + 44. A(H 14,C 13,C 15) 118.97 0.000081 -0.02 118.95 + 45. A(C 13,C 15,H 16) 123.14 0.000078 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.26 0.000026 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.56 -0.000173 0.02 115.58 + 48. A(C 0,C 18,C 4) 121.04 -0.000306 0.02 121.06 + 49. A(C 0,C 18,H 19) 119.33 -0.000010 0.03 119.36 + 50. A(C 4,C 18,H 19) 119.62 0.000316 -0.06 119.56 + 51. D(C 2,C 1,C 0,C 13) -179.92 0.000056 -0.05 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.15 0.000071 -0.09 0.06 + 53. D(H 5,C 1,C 0,C 13) 0.35 0.000221 -0.49 -0.14 + 54. D(H 5,C 1,C 0,C 18) -179.58 0.000235 -0.53 -180.11 + 55. D(C 3,C 2,C 1,H 5) 179.42 -0.000353 0.45 179.87 + 56. D(C 3,C 2,C 1,C 0) -0.31 -0.000190 0.04 -0.27 + 57. D(H 6,C 2,C 1,H 5) 0.58 0.000329 -0.37 0.21 + 58. D(H 6,C 2,C 1,C 0) -179.15 0.000493 -0.78 -179.93 + 59. D(C 4,C 3,C 2,H 6) 179.15 -0.000457 1.01 180.16 + 60. D(C 4,C 3,C 2,C 1) 0.32 0.000226 0.09 0.41 + 61. D(C 8,C 3,C 2,H 6) -0.93 -0.000329 0.40 -0.53 + 62. D(C 8,C 3,C 2,C 1) -179.76 0.000354 -0.52 -180.28 + 63. D(H 7,C 4,C 3,C 2) 179.74 -0.000156 0.18 179.91 + 64. D(H 7,C 4,C 3,C 8) -0.19 -0.000277 0.77 0.58 + 65. D(C 18,C 4,C 3,C 2) -0.18 -0.000148 -0.19 -0.36 + 66. D(C 18,C 4,C 3,C 8) 179.90 -0.000269 0.41 180.31 + 67. D(C 9,C 8,C 3,C 2) 0.00 0.000109 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) 179.92 0.000238 -0.63 179.29 + 69. D(H 11,C 8,C 3,C 2) 178.74 -0.000305 0.35 179.09 + 70. D(H 11,C 8,C 3,C 4) -1.34 -0.000176 -0.28 -1.62 + 71. D(H 10,C 9,C 8,C 3) -0.71 -0.000763 -1.12 -1.83 + 72. D(H 10,C 9,C 8,H 11) -179.38 -0.000303 -1.89 -181.27 + 73. D(H 12,C 9,C 8,C 3) -174.58 0.005036 -6.12 -180.70 + 74. D(H 12,C 9,C 8,H 11) 6.75 0.005495 -6.88 -0.13 + 75. D(H 14,C 13,C 0,C 1) -178.71 0.000302 -0.51 -179.22 + 76. D(H 14,C 13,C 0,C 18) 1.22 0.000288 -0.47 0.75 + 77. D(C 15,C 13,C 0,C 1) 0.80 -0.000209 0.09 0.90 + 78. D(C 15,C 13,C 0,C 18) -179.26 -0.000223 0.14 -179.13 + 79. D(H 16,C 15,C 13,C 0) -0.87 -0.000873 0.83 -0.04 + 80. D(H 16,C 15,C 13,H 14) 178.62 -0.001408 1.55 180.17 + 81. D(H 17,C 15,C 13,C 0) -178.64 0.001377 -1.51 -180.15 + 82. D(H 17,C 15,C 13,H 14) 0.85 0.000843 -0.79 0.06 + 83. D(C 4,C 18,C 0,C 1) -0.00 0.000008 -0.02 -0.02 + 84. D(H 19,C 18,C 4,C 3) 179.97 -0.000005 0.27 180.25 + 85. D(H 19,C 18,C 0,C 1) -179.95 0.000045 -0.13 -180.09 + 86. D(H 19,C 18,C 0,C 13) 0.11 0.000058 -0.18 -0.07 + 87. D(C 0,C 18,C 4,C 3) 0.02 0.000032 0.17 0.19 + 88. D(C 4,C 18,C 0,C 13) -179.94 0.000022 -0.06 -180.00 + 89. D(C 0,C 18,C 4,H 7) -179.89 0.000040 -0.20 -180.09 + 90. D(H 19,C 18,C 4,H 7) 0.06 0.000003 -0.09 -0.03 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 43 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.357972 -1.370809 -0.242611 + C -0.489293 -0.777085 0.696026 + C -0.667586 0.592040 0.730603 + C -0.001489 1.427349 -0.169131 + C 0.841745 0.835304 -1.108982 + H -1.019305 -1.392828 1.408289 + H -1.330815 1.016033 1.471190 + H 1.367791 1.460126 -1.818045 + C -0.169704 2.915641 -0.172125 + C -0.932184 3.620059 0.632824 + H -1.562725 3.173816 1.389479 + H 0.422191 3.427066 -0.919739 + H -0.981677 4.708024 0.564044 + C 0.580503 -2.848580 -0.317084 + H 1.275121 -3.153435 -1.089891 + C 0.027600 -3.768286 0.439243 + H -0.674139 -3.540963 1.226192 + H 0.253801 -4.816866 0.303879 + C 1.019406 -0.536219 -1.143649 + H 1.682788 -0.970388 -1.880513 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.676469 -2.590454 -0.458468 + 1 C 6.0000 0 12.011 -0.924630 -1.468478 1.315298 + 2 C 6.0000 0 12.011 -1.261554 1.118794 1.380639 + 3 C 6.0000 0 12.011 -0.002814 2.697299 -0.319611 + 4 C 6.0000 0 12.011 1.590668 1.578495 -2.095671 + 5 H 1.0000 0 1.008 -1.926208 -2.632063 2.661280 + 6 H 1.0000 0 1.008 -2.514875 1.920024 2.780145 + 7 H 1.0000 0 1.008 2.584750 2.759238 -3.435607 + 8 C 6.0000 0 12.011 -0.320694 5.509763 -0.325269 + 9 C 6.0000 0 12.011 -1.761572 6.840920 1.195865 + 10 H 1.0000 0 1.008 -2.953123 5.997643 2.625735 + 11 H 1.0000 0 1.008 0.797825 6.476217 -1.738055 + 12 H 1.0000 0 1.008 -1.855101 8.896877 1.065888 + 13 C 6.0000 0 12.011 1.096992 -5.383035 -0.599202 + 14 H 1.0000 0 1.008 2.409630 -5.959128 -2.059596 + 15 C 6.0000 0 12.011 0.052157 -7.121029 0.830050 + 16 H 1.0000 0 1.008 -1.273938 -6.691450 2.317167 + 17 H 1.0000 0 1.008 0.479614 -9.102558 0.574248 + 18 C 6.0000 0 12.011 1.926397 -1.013307 -2.161183 + 19 H 1.0000 0 1.008 3.180008 -1.833767 -3.553654 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396927170530 0.00000000 0.00000000 + C 2 1 0 1.381118379089 121.09446770 0.00000000 + C 3 2 1 1.396762800709 121.00744158 359.73364395 + C 4 3 2 1.394589876727 117.94209126 0.43128798 + H 2 1 3 1.080449203808 119.88527201 179.83652392 + H 3 2 1 1.080791899748 119.02982867 180.01909615 + H 5 4 3 1.081617938385 119.38186985 179.89470471 + C 4 3 2 1.497771115331 122.81822615 179.70317509 + C 9 4 3 1.313591729968 126.64286677 0.00000000 + H 10 9 4 1.081314848706 123.09115026 358.02963613 + H 9 4 3 1.082045272132 114.17979379 179.22954254 + H 10 9 4 1.091260717913 121.48915262 179.20043151 + C 1 2 3 1.496285690128 122.91598308 180.03071479 + H 14 1 2 1.082895541850 114.13900416 180.75489670 + C 14 1 2 1.312856522446 126.91022068 0.91795931 + H 16 14 1 1.078611179612 123.13863685 0.00000000 + H 16 14 1 1.081207725816 121.27625391 179.86976119 + C 5 4 3 1.383415504686 121.02541363 359.60446809 + H 19 5 4 1.082380028170 119.56720990 180.25806352 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639809781336 0.00000000 0.00000000 + C 2 1 0 2.609935495004 121.09446770 0.00000000 + C 3 2 1 2.639499167389 121.00744158 359.73364395 + C 4 3 2 2.635392936153 117.94209126 0.43128798 + H 2 1 3 2.041753096810 119.88527201 179.83652392 + H 3 2 1 2.042400698284 119.02982867 180.01909615 + H 5 4 3 2.043961685085 119.38186985 179.89470471 + C 4 3 2 2.830377219274 122.81822615 179.70317509 + C 9 4 3 2.482328621423 126.64286677 0.00000000 + H 10 9 4 2.043388928596 123.09115026 358.02963613 + H 9 4 3 2.044769228834 114.17979379 179.22954254 + H 10 9 4 2.062183897563 121.48915262 179.20043151 + C 1 2 3 2.827570172446 122.91598308 180.03071479 + H 14 1 2 2.046376005740 114.13900416 180.75489670 + C 14 1 2 2.480939280555 126.91022068 0.91795931 + H 16 14 1 2.038279734452 123.13863685 0.00000000 + H 16 14 1 2.043186495673 121.27625391 179.86976119 + C 5 4 3 2.614276433277 121.02541363 359.60446809 + H 19 5 4 2.045401826068 119.56720990 180.25806352 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.688e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77702859 -379.7770285925 0.002700 0.002700 0.017556 0.000589 + *** Restarting incremental Fock matrix formation *** + 1 -379.77761019 -0.0005816020 0.001704 0.002163 0.010205 0.000343 + 2 -379.77776256 -0.0001523607 0.000708 0.001570 0.005922 0.000204 + 3 -379.77778873 -0.0000261792 0.000102 0.000164 0.000369 0.000020 + 4 -379.77778913 -0.0000003961 0.000037 0.000095 0.000190 0.000012 + 5 -379.77778921 -0.0000000843 0.000008 0.000012 0.000022 0.000002 + 6 -379.77778922 -0.0000000024 0.000003 0.000005 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77778922 Eh -10334.27903 eV + Last Energy change ... -2.4966e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7203e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777789217494 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000021704 -0.000318424 -0.000194306 + 2 C : -0.000261714 -0.000125278 0.000986163 + 3 C : -0.001366782 0.000333738 0.000237849 + 4 C : 0.002515824 -0.001162784 0.001580247 + 5 C : -0.000234957 0.001330027 -0.001306980 + 6 H : 0.000370291 0.000420138 -0.000665803 + 7 H : 0.000331953 -0.000100421 -0.000261401 + 8 H : -0.000307067 -0.000435508 0.000672454 + 9 C : -0.000516209 0.001999181 -0.002961505 + 10 C : 0.002603116 -0.008741556 0.001241242 + 11 H : -0.001472077 -0.000412927 -0.000399573 + 12 H : -0.001367854 -0.001195595 0.001169815 + 13 H : -0.000489702 0.009106656 -0.000033433 + 14 C : 0.000376326 -0.001261716 -0.000026497 + 15 H : -0.000940799 0.000362807 0.000973790 + 16 C : -0.000429460 0.001237602 0.000485768 + 17 H : 0.001045208 -0.000364817 -0.001262193 + 18 H : -0.000052618 -0.000095583 -0.000024491 + 19 C : 0.000229633 -0.000625229 -0.000427237 + 20 H : -0.000011407 0.000049687 0.000216092 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0146930817 +RMS gradient ... 0.0018968687 +MAX gradient ... 0.0091066560 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.892 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.743 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777789217 Eh +Current gradient norm .... 0.014693082 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993547570 +Lowest eigenvalues of augmented Hessian: + -0.000481983 0.009488813 0.011525287 0.011633034 0.012018002 +Length of the computed step .... 0.114152729 +The final length of the internal step .... 0.114152729 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0120327541 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0208140655 RMS(Int)= 2.0901974299 + Iter 1: RMS(Cart)= 0.0005305631 RMS(Int)= 0.0004641308 + Iter 2: RMS(Cart)= 0.0000364454 RMS(Int)= 0.0000272889 + Iter 3: RMS(Cart)= 0.0000025030 RMS(Int)= 0.0000021393 + Iter 4: RMS(Cart)= 0.0000001717 RMS(Int)= 0.0000001329 + Iter 5: RMS(Cart)= 0.0000000120 RMS(Int)= 0.0000000101 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001654075 RMS(Int)= 0.0006469642 + Iter 1: RMS(Cart)= 0.0000908730 RMS(Int)= 0.0003554342 + Iter 2: RMS(Cart)= 0.0000499245 RMS(Int)= 0.0001952710 + Iter 3: RMS(Cart)= 0.0000274279 RMS(Int)= 0.0001072793 + Iter 4: RMS(Cart)= 0.0000150685 RMS(Int)= 0.0000589378 + Iter 5: RMS(Cart)= 0.0000082784 RMS(Int)= 0.0000323796 + Iter 6: RMS(Cart)= 0.0000045481 RMS(Int)= 0.0000177889 + Iter 7: RMS(Cart)= 0.0000024986 RMS(Int)= 0.0000097730 + Iter 8: RMS(Cart)= 0.0000013727 RMS(Int)= 0.0000053692 + Iter 9: RMS(Cart)= 0.0000007542 RMS(Int)= 0.0000029497 + Iter 10: RMS(Cart)= 0.0000004143 RMS(Int)= 0.0000016205 + Iter 11: RMS(Cart)= 0.0000002276 RMS(Int)= 0.0000008903 + Iter 12: RMS(Cart)= 0.0000001251 RMS(Int)= 0.0000004891 + Iter 13: RMS(Cart)= 0.0000000687 RMS(Int)= 0.0000002687 + Iter 14: RMS(Cart)= 0.0000000377 RMS(Int)= 0.0000001476 + Iter 15: RMS(Cart)= 0.0000000207 RMS(Int)= 0.0000000811 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007081881 0.0000050000 NO + RMS gradient 0.0010768820 0.0001000000 NO + MAX gradient 0.0091034766 0.0003000000 NO + RMS step 0.0120327541 0.0020000000 NO + MAX step 0.0722659150 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0137 Max(Angles) 0.75 + Max(Dihed) 4.14 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3969 0.000415 -0.0007 1.3962 + 2. B(C 2,C 1) 1.3811 -0.000027 -0.0003 1.3808 + 3. B(C 3,C 2) 1.3968 0.000170 0.0005 1.3973 + 4. B(C 4,C 3) 1.3946 0.000029 -0.0011 1.3935 + 5. B(H 5,C 1) 1.0804 -0.000860 0.0004 1.0809 + 6. B(H 6,C 2) 1.0808 -0.000422 0.0046 1.0854 + 7. B(H 7,C 4) 1.0816 -0.000842 0.0013 1.0829 + 8. B(C 8,C 3) 1.4978 0.000893 -0.0035 1.4942 + 9. B(C 9,C 8) 1.3136 0.000097 0.0005 1.3140 + 10. B(H 10,C 9) 1.0813 0.000749 -0.0006 1.0807 + 11. B(H 11,C 8) 1.0820 -0.002122 0.0046 1.0867 + 12. B(H 12,C 9) 1.0913 0.009103 -0.0137 1.0775 + 13. B(C 13,C 0) 1.4963 0.000113 -0.0003 1.4960 + 14. B(H 14,C 13) 1.0829 -0.001401 0.0022 1.0851 + 15. B(C 15,C 13) 1.3129 -0.001243 -0.0003 1.3126 + 16. B(H 16,C 15) 1.0786 -0.001678 0.0027 1.0813 + 17. B(H 17,C 15) 1.0812 0.000085 -0.0002 1.0810 + 18. B(C 18,C 0) 1.3950 0.000390 -0.0006 1.3943 + 19. B(C 18,C 4) 1.3834 0.000779 -0.0008 1.3826 + 20. B(H 19,C 18) 1.0824 -0.000174 -0.0000 1.0824 + 21. A(C 13,C 0,C 18) 119.22 0.000072 -0.02 119.20 + 22. A(C 1,C 0,C 18) 117.86 0.000022 0.03 117.89 + 23. A(C 1,C 0,C 13) 122.92 -0.000093 0.01 122.93 + 24. A(C 0,C 1,C 2) 121.09 0.000119 -0.03 121.06 + 25. A(C 0,C 1,H 5) 119.89 -0.000136 0.01 119.90 + 26. A(C 2,C 1,H 5) 119.02 0.000017 -0.01 119.01 + 27. A(C 1,C 2,H 6) 119.03 0.000166 0.11 119.14 + 28. A(C 1,C 2,C 3) 121.01 -0.000202 -0.06 120.95 + 29. A(C 3,C 2,H 6) 119.96 0.000035 -0.01 119.95 + 30. A(C 2,C 3,C 8) 122.82 -0.000775 -0.25 122.57 + 31. A(C 4,C 3,C 8) 119.24 0.000309 0.14 119.38 + 32. A(C 2,C 3,C 4) 117.94 0.000462 0.05 118.00 + 33. A(C 3,C 4,H 7) 119.38 0.000097 0.03 119.41 + 34. A(H 7,C 4,C 18) 119.59 0.000193 -0.02 119.58 + 35. A(C 3,C 4,C 18) 121.03 -0.000291 -0.03 120.99 + 36. A(C 3,C 8,C 9) 126.64 -0.000880 0.44 127.08 + 37. A(C 3,C 8,H 11) 114.18 0.000242 -0.25 113.93 + 38. A(C 9,C 8,H 11) 119.17 0.000633 0.13 119.30 + 39. A(H 10,C 9,H 12) 115.41 -0.000304 0.75 116.16 + 40. A(C 8,C 9,H 10) 123.09 -0.000355 0.11 123.20 + 41. A(C 8,C 9,H 12) 121.49 0.000644 -0.02 121.46 + 42. A(C 0,C 13,H 14) 114.14 -0.000047 0.02 114.16 + 43. A(C 0,C 13,C 15) 126.91 0.000152 -0.03 126.88 + 44. A(H 14,C 13,C 15) 118.95 -0.000105 0.01 118.96 + 45. A(C 13,C 15,H 16) 123.14 -0.000016 -0.00 123.14 + 46. A(C 13,C 15,H 17) 121.28 0.000045 -0.01 121.27 + 47. A(H 16,C 15,H 17) 115.59 -0.000029 0.02 115.60 + 48. A(C 0,C 18,C 4) 121.07 -0.000111 0.03 121.10 + 49. A(C 0,C 18,H 19) 119.36 0.000020 0.02 119.38 + 50. A(C 4,C 18,H 19) 119.57 0.000090 -0.01 119.56 + 51. D(C 2,C 1,C 0,C 13) -179.97 0.000013 0.03 -179.94 + 52. D(C 2,C 1,C 0,C 18) 0.05 0.000009 -0.09 -0.04 + 53. D(H 5,C 1,C 0,C 13) -0.13 -0.000088 0.30 0.16 + 54. D(H 5,C 1,C 0,C 18) 179.89 -0.000092 0.17 180.06 + 55. D(C 3,C 2,C 1,H 5) 179.90 -0.000051 0.28 180.18 + 56. D(C 3,C 2,C 1,C 0) -0.27 -0.000152 0.52 0.26 + 57. D(H 6,C 2,C 1,H 5) 0.18 0.000063 -0.24 -0.06 + 58. D(H 6,C 2,C 1,C 0) -179.98 -0.000037 -0.00 -179.98 + 59. D(C 4,C 3,C 2,H 6) -179.86 0.000144 -0.28 -180.13 + 60. D(C 4,C 3,C 2,C 1) 0.43 0.000259 -0.77 -0.34 + 61. D(C 8,C 3,C 2,H 6) -0.58 -0.000258 0.62 0.03 + 62. D(C 8,C 3,C 2,C 1) 179.70 -0.000143 0.12 179.82 + 63. D(H 7,C 4,C 3,C 2) 179.89 -0.000082 0.04 179.93 + 64. D(H 7,C 4,C 3,C 8) 0.60 0.000314 -0.88 -0.28 + 65. D(C 18,C 4,C 3,C 2) -0.40 -0.000229 0.60 0.20 + 66. D(C 18,C 4,C 3,C 8) -179.69 0.000167 -0.31 -180.01 + 67. D(C 9,C 8,C 3,C 2) -0.00 0.000384 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) 179.26 -0.000022 0.97 180.23 + 69. D(H 11,C 8,C 3,C 2) 179.23 -0.000003 1.30 180.53 + 70. D(H 11,C 8,C 3,C 4) -1.51 -0.000410 2.27 0.77 + 71. D(H 10,C 9,C 8,C 3) -1.97 -0.001393 4.14 2.17 + 72. D(H 10,C 9,C 8,H 11) 178.83 -0.000984 2.99 181.83 + 73. D(H 12,C 9,C 8,C 3) 179.20 -0.000467 0.39 179.59 + 74. D(H 12,C 9,C 8,H 11) 0.01 -0.000058 -0.75 -0.75 + 75. D(H 14,C 13,C 0,C 1) -179.25 -0.000016 -0.16 -179.40 + 76. D(H 14,C 13,C 0,C 18) 0.73 -0.000012 -0.03 0.71 + 77. D(C 15,C 13,C 0,C 1) 0.92 0.000049 -0.14 0.78 + 78. D(C 15,C 13,C 0,C 18) -179.10 0.000053 -0.01 -179.11 + 79. D(H 16,C 15,C 13,C 0) -0.02 0.000018 0.47 0.44 + 80. D(H 16,C 15,C 13,H 14) -179.85 0.000086 0.44 -179.42 + 81. D(H 17,C 15,C 13,C 0) 179.87 -0.000089 -0.33 179.54 + 82. D(H 17,C 15,C 13,H 14) 0.04 -0.000021 -0.36 -0.32 + 83. D(C 4,C 18,C 0,C 1) -0.02 0.000022 -0.06 -0.08 + 84. D(H 19,C 18,C 4,C 3) -179.74 0.000151 -0.52 -180.26 + 85. D(H 19,C 18,C 0,C 1) 179.92 -0.000039 0.26 180.18 + 86. D(H 19,C 18,C 0,C 13) -0.06 -0.000043 0.13 0.08 + 87. D(C 0,C 18,C 4,C 3) 0.19 0.000090 -0.21 -0.02 + 88. D(C 4,C 18,C 0,C 13) -180.00 0.000018 -0.19 -180.18 + 89. D(C 0,C 18,C 4,H 7) 179.90 -0.000057 0.35 180.25 + 90. D(H 19,C 18,C 4,H 7) -0.03 0.000004 0.05 0.01 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 44 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.360376 -1.368655 -0.240090 + C -0.493943 -0.776678 0.692280 + C -0.673520 0.592043 0.726250 + C -0.008958 1.426366 -0.176335 + C 0.845342 0.836316 -1.105708 + H -1.025623 -1.393065 1.403410 + H -1.344581 1.018659 1.465000 + H 1.371341 1.461312 -1.816587 + C -0.178059 2.910995 -0.174566 + C -0.936072 3.619202 0.632019 + H -1.512973 3.179013 1.432802 + H 0.399253 3.419444 -0.942073 + H -0.983879 4.692758 0.553151 + C 0.584289 -2.845933 -0.314410 + H 1.284415 -3.150739 -1.085328 + C 0.028037 -3.765842 0.438752 + H -0.684861 -3.538894 1.219423 + H 0.251192 -4.814455 0.300531 + C 1.026173 -0.533991 -1.136878 + H 1.692052 -0.967856 -1.871644 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.681011 -2.586382 -0.453705 + 1 C 6.0000 0 12.011 -0.933417 -1.467708 1.308220 + 2 C 6.0000 0 12.011 -1.272769 1.118799 1.372413 + 3 C 6.0000 0 12.011 -0.016928 2.695442 -0.333224 + 4 C 6.0000 0 12.011 1.597465 1.580409 -2.089485 + 5 H 1.0000 0 1.008 -1.938146 -2.632511 2.652060 + 6 H 1.0000 0 1.008 -2.540890 1.924986 2.768449 + 7 H 1.0000 0 1.008 2.591460 2.761480 -3.432852 + 8 C 6.0000 0 12.011 -0.336483 5.500983 -0.329882 + 9 C 6.0000 0 12.011 -1.768919 6.839300 1.194343 + 10 H 1.0000 0 1.008 -2.859104 6.007464 2.707603 + 11 H 1.0000 0 1.008 0.754478 6.461812 -1.780260 + 12 H 1.0000 0 1.008 -1.859262 8.868028 1.045305 + 13 C 6.0000 0 12.011 1.104146 -5.378033 -0.594149 + 14 H 1.0000 0 1.008 2.427193 -5.954033 -2.050972 + 15 C 6.0000 0 12.011 0.052981 -7.116411 0.829121 + 16 H 1.0000 0 1.008 -1.294200 -6.687541 2.304376 + 17 H 1.0000 0 1.008 0.474684 -9.098002 0.567922 + 18 C 6.0000 0 12.011 1.939186 -1.009096 -2.148388 + 19 H 1.0000 0 1.008 3.197514 -1.828983 -3.536895 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396284645626 0.00000000 0.00000000 + C 2 1 0 1.380868748874 121.07984121 0.00000000 + C 3 2 1 1.397282154978 120.93791849 0.26817567 + C 4 3 2 1.393456541168 118.00651371 359.64308417 + H 2 1 3 1.080889436032 119.90178491 180.10422981 + H 3 2 1 1.085391719860 119.12665226 180.05382468 + H 5 4 3 1.082887211035 119.42190064 179.94539339 + C 4 3 2 1.494228782516 122.59373549 179.87057784 + C 9 4 3 1.314047165049 126.97719832 0.00000000 + H 10 9 4 1.080663837224 122.90584159 2.24382650 + H 9 4 3 1.086681294224 113.82389905 180.46104549 + H 10 9 4 1.077510602866 121.17405259 179.66364437 + C 1 2 3 1.495998446127 122.91624194 180.06162085 + H 14 1 2 1.085079526878 114.15847704 180.61013451 + C 14 1 2 1.312594380149 126.87907696 0.76642110 + H 16 14 1 1.081284449485 123.13255968 0.43219700 + H 16 14 1 1.080968127143 121.26523989 179.52635482 + C 5 4 3 1.382538617137 120.99229012 0.23043238 + H 19 5 4 1.082365263631 119.54290448 179.72912874 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638595585233 0.00000000 0.00000000 + C 2 1 0 2.609463762262 121.07984121 0.00000000 + C 3 2 1 2.640480604724 120.93791849 0.26817567 + C 4 3 2 2.633251242329 118.00651371 359.64308417 + H 2 1 3 2.042585015149 119.90178491 180.10422981 + H 3 2 1 2.051093098560 119.12665226 180.05382468 + H 5 4 3 2.046360262781 119.42190064 179.94539339 + C 4 3 2 2.823683180378 122.59373549 179.87057784 + C 9 4 3 2.483189268998 126.97719832 0.00000000 + H 10 9 4 2.042158695187 122.90584159 2.24382650 + H 9 4 3 2.053530040939 113.82389905 180.46104549 + H 10 9 4 2.036199945813 121.17405259 179.66364437 + C 1 2 3 2.827027359951 122.91624194 180.06162085 + H 14 1 2 2.050503139323 114.15847704 180.61013451 + C 14 1 2 2.480443903405 126.87907696 0.76642110 + H 16 14 1 2.043331482395 123.13255968 0.43219700 + H 16 14 1 2.042733719797 121.26523989 179.52635482 + C 5 4 3 2.612619355959 120.99229012 0.23043238 + H 19 5 4 2.045373925132 119.54290448 179.72912874 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7772245263 0.000000000000 0.00341832 0.00014681 0.0102963 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77733613 -0.0001116058 0.001187 0.001187 0.011423 0.000483 + *** Restarting incremental Fock matrix formation *** + 2 -379.77772882 -0.0003926848 0.001528 0.001903 0.005317 0.000219 + 3 -379.77779825 -0.0000694293 0.000708 0.001534 0.003625 0.000156 + 4 -379.77781338 -0.0000151369 0.000073 0.000100 0.000618 0.000019 + 5 -379.77781362 -0.0000002380 0.000036 0.000045 0.000265 0.000010 + 6 -379.77781368 -0.0000000603 0.000006 0.000015 0.000055 0.000002 + 7 -379.77781368 -0.0000000025 0.000003 0.000006 0.000010 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77781368 Eh -10334.27969 eV + Last Energy change ... -4.3292e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1470e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777813684432 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000147776 0.000286485 0.000243159 + 2 C : 0.000057086 -0.000188351 -0.000617968 + 3 C : 0.001716112 -0.000994535 -0.001092155 + 4 C : 0.000867696 0.000182462 -0.003178431 + 5 C : -0.000067910 0.000211121 0.001001895 + 6 H : 0.000202998 0.000232828 -0.000309353 + 7 H : -0.002316535 0.001702321 0.002580477 + 8 H : 0.000038902 0.000139865 -0.000354344 + 9 C : -0.000387383 -0.002052286 0.003123377 + 10 C : -0.004069164 0.003688871 -0.002102317 + 11 H : 0.001513726 -0.000510030 0.001356919 + 12 H : 0.001784485 0.000115480 -0.001399801 + 13 H : 0.001040960 -0.003264887 0.000398332 + 14 C : -0.001168089 -0.000827529 0.001279962 + 15 H : 0.000267133 -0.000215432 -0.000540609 + 16 C : 0.002229699 0.000996021 -0.000654970 + 17 H : -0.000954399 0.000163567 0.000234771 + 18 H : -0.000343759 0.000141418 -0.000326770 + 19 C : 0.000001156 0.000117694 0.000397659 + 20 H : -0.000264937 0.000074917 -0.000039832 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0107259008 +RMS gradient ... 0.0013847078 +MAX gradient ... 0.0040691637 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.746 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777813684 Eh +Current gradient norm .... 0.010725901 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.995818835 +Lowest eigenvalues of augmented Hessian: + -0.000324082 0.009488739 0.011524150 0.011729789 0.012327353 +Length of the computed step .... 0.091733694 +The final length of the internal step .... 0.091733694 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0096695804 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0121291904 RMS(Int)= 1.9827706115 + Iter 1: RMS(Cart)= 0.0002693640 RMS(Int)= 0.0002264313 + Iter 2: RMS(Cart)= 0.0000128500 RMS(Int)= 0.0000096283 + Iter 3: RMS(Cart)= 0.0000006406 RMS(Int)= 0.0000005322 + Iter 4: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000228 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0004901334 RMS(Int)= 0.0019294672 + Iter 1: RMS(Cart)= 0.0002700736 RMS(Int)= 0.0010631775 + Iter 2: RMS(Cart)= 0.0001488163 RMS(Int)= 0.0005858342 + Iter 3: RMS(Cart)= 0.0000820011 RMS(Int)= 0.0003228078 + Iter 4: RMS(Cart)= 0.0000451844 RMS(Int)= 0.0001778744 + Iter 5: RMS(Cart)= 0.0000248976 RMS(Int)= 0.0000980128 + Iter 6: RMS(Cart)= 0.0000137192 RMS(Int)= 0.0000540073 + Iter 7: RMS(Cart)= 0.0000075596 RMS(Int)= 0.0000297593 + Iter 8: RMS(Cart)= 0.0000041655 RMS(Int)= 0.0000163980 + Iter 9: RMS(Cart)= 0.0000022953 RMS(Int)= 0.0000090357 + Iter 10: RMS(Cart)= 0.0000012648 RMS(Int)= 0.0000049789 + Iter 11: RMS(Cart)= 0.0000006969 RMS(Int)= 0.0000027435 + Iter 12: RMS(Cart)= 0.0000003840 RMS(Int)= 0.0000015117 + Iter 13: RMS(Cart)= 0.0000002116 RMS(Int)= 0.0000008330 + Iter 14: RMS(Cart)= 0.0000001166 RMS(Int)= 0.0000004590 + Iter 15: RMS(Cart)= 0.0000000642 RMS(Int)= 0.0000002529 + Iter 16: RMS(Cart)= 0.0000000354 RMS(Int)= 0.0000001394 + Iter 17: RMS(Cart)= 0.0000000195 RMS(Int)= 0.0000000768 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000244669 0.0000050000 NO + RMS gradient 0.0008034864 0.0001000000 NO + MAX gradient 0.0038576856 0.0003000000 NO + RMS step 0.0096695804 0.0020000000 NO + MAX step 0.0564918063 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0054 Max(Angles) 0.68 + Max(Dihed) 3.24 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 -0.000459 0.0003 1.3966 + 2. B(C 2,C 1) 1.3809 -0.000323 0.0004 1.3813 + 3. B(C 3,C 2) 1.3973 0.000189 -0.0013 1.3960 + 4. B(C 4,C 3) 1.3935 -0.001081 0.0011 1.3946 + 5. B(H 5,C 1) 1.0809 -0.000436 0.0012 1.0821 + 6. B(H 6,C 2) 1.0854 0.003858 -0.0054 1.0800 + 7. B(H 7,C 4) 1.0829 0.000332 0.0002 1.0831 + 8. B(C 8,C 3) 1.4942 -0.001995 0.0021 1.4963 + 9. B(C 9,C 8) 1.3140 0.000614 -0.0013 1.3127 + 10. B(H 10,C 9) 1.0807 0.000405 -0.0013 1.0794 + 11. B(H 11,C 8) 1.0867 0.001991 -0.0013 1.0854 + 12. B(H 12,C 9) 1.0775 -0.003328 -0.0008 1.0767 + 13. B(C 13,C 0) 1.4960 -0.000250 0.0002 1.4962 + 14. B(H 14,C 13) 1.0851 0.000617 0.0002 1.0853 + 15. B(C 15,C 13) 1.3126 -0.001735 0.0018 1.3144 + 16. B(H 16,C 15) 1.0813 0.000833 0.0001 1.0813 + 17. B(H 17,C 15) 1.0810 -0.000166 0.0002 1.0811 + 18. B(C 18,C 0) 1.3943 -0.000231 0.0003 1.3946 + 19. B(C 18,C 4) 1.3825 -0.000459 -0.0000 1.3825 + 20. B(H 19,C 18) 1.0824 -0.000166 0.0004 1.0827 + 21. A(C 13,C 0,C 18) 119.19 -0.000100 -0.00 119.19 + 22. A(C 1,C 0,C 18) 117.89 0.000240 -0.06 117.84 + 23. A(C 1,C 0,C 13) 122.92 -0.000140 0.02 122.94 + 24. A(C 0,C 1,C 2) 121.08 0.000039 -0.02 121.06 + 25. A(C 0,C 1,H 5) 119.90 -0.000037 0.01 119.91 + 26. A(C 2,C 1,H 5) 119.02 -0.000002 -0.00 119.01 + 27. A(C 1,C 2,H 6) 119.13 0.000598 -0.09 119.03 + 28. A(C 1,C 2,C 3) 120.94 -0.000788 0.11 121.05 + 29. A(C 3,C 2,H 6) 119.94 0.000189 0.03 119.96 + 30. A(C 2,C 3,C 8) 122.59 -0.001867 0.33 122.93 + 31. A(C 4,C 3,C 8) 119.40 0.000906 -0.18 119.21 + 32. A(C 2,C 3,C 4) 118.01 0.000961 -0.16 117.85 + 33. A(C 3,C 4,H 7) 119.42 0.000285 -0.05 119.37 + 34. A(H 7,C 4,C 18) 119.59 0.000196 -0.00 119.58 + 35. A(C 3,C 4,C 18) 120.99 -0.000482 0.06 121.05 + 36. A(C 3,C 8,C 9) 126.98 -0.000112 -0.50 126.48 + 37. A(C 3,C 8,H 11) 113.82 -0.000951 0.12 113.94 + 38. A(C 9,C 8,H 11) 119.20 0.001062 -0.68 118.52 + 39. A(H 10,C 9,H 12) 115.87 0.000717 -0.18 115.70 + 40. A(C 8,C 9,H 10) 122.91 -0.000585 0.62 123.53 + 41. A(C 8,C 9,H 12) 121.17 -0.000218 0.21 121.38 + 42. A(C 0,C 13,H 14) 114.16 0.000091 -0.01 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000121 0.01 126.89 + 44. A(H 14,C 13,C 15) 118.96 0.000030 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 -0.000010 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000066 0.01 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000065 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.09 0.000029 -0.03 121.06 + 49. A(C 0,C 18,H 19) 119.37 0.000015 -0.03 119.34 + 50. A(C 4,C 18,H 19) 119.54 -0.000045 0.02 119.56 + 51. D(C 2,C 1,C 0,C 13) -179.94 0.000009 -0.15 -180.09 + 52. D(C 2,C 1,C 0,C 18) -0.04 -0.000035 0.10 0.06 + 53. D(H 5,C 1,C 0,C 13) 0.17 0.000052 -0.02 0.14 + 54. D(H 5,C 1,C 0,C 18) -179.94 0.000008 0.23 -179.71 + 55. D(C 3,C 2,C 1,H 5) -179.84 0.000112 -0.31 -180.14 + 56. D(C 3,C 2,C 1,C 0) 0.27 0.000154 -0.19 0.08 + 57. D(H 6,C 2,C 1,H 5) -0.05 -0.000007 0.11 0.06 + 58. D(H 6,C 2,C 1,C 0) -179.95 0.000035 0.23 -179.72 + 59. D(C 4,C 3,C 2,H 6) 179.86 -0.000088 -0.27 179.59 + 60. D(C 4,C 3,C 2,C 1) -0.36 -0.000208 0.20 -0.16 + 61. D(C 8,C 3,C 2,H 6) 0.09 0.000047 -0.37 -0.29 + 62. D(C 8,C 3,C 2,C 1) 179.87 -0.000072 0.09 179.96 + 63. D(H 7,C 4,C 3,C 2) 179.95 -0.000028 0.13 180.08 + 64. D(H 7,C 4,C 3,C 8) -0.27 -0.000165 0.41 0.13 + 65. D(C 18,C 4,C 3,C 2) 0.23 0.000143 -0.06 0.17 + 66. D(C 18,C 4,C 3,C 8) -179.99 0.000005 0.22 -179.77 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.000111 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.77 0.000027 -0.16 -179.93 + 69. D(H 11,C 8,C 3,C 2) -179.54 -0.000046 0.76 -178.78 + 70. D(H 11,C 8,C 3,C 4) 0.69 0.000091 0.60 1.29 + 71. D(H 10,C 9,C 8,C 3) 2.24 0.001727 -3.22 -0.97 + 72. D(H 10,C 9,C 8,H 11) -178.24 0.001651 -3.24 -181.48 + 73. D(H 12,C 9,C 8,C 3) 179.66 -0.000657 0.06 179.72 + 74. D(H 12,C 9,C 8,H 11) -0.82 -0.000734 0.04 -0.78 + 75. D(H 14,C 13,C 0,C 1) -179.39 -0.000081 0.22 -179.17 + 76. D(H 14,C 13,C 0,C 18) 0.72 -0.000036 -0.04 0.67 + 77. D(C 15,C 13,C 0,C 1) 0.77 0.000042 0.00 0.77 + 78. D(C 15,C 13,C 0,C 18) -179.13 0.000086 -0.27 -179.39 + 79. D(H 16,C 15,C 13,C 0) 0.43 0.000403 -0.78 -0.35 + 80. D(H 16,C 15,C 13,H 14) -179.40 0.000531 -1.02 -180.42 + 81. D(H 17,C 15,C 13,C 0) 179.53 -0.000467 0.82 180.34 + 82. D(H 17,C 15,C 13,H 14) -0.31 -0.000340 0.58 0.27 + 83. D(C 4,C 18,C 0,C 1) -0.08 -0.000032 0.02 -0.07 + 84. D(H 19,C 18,C 4,C 3) 179.73 -0.000180 0.25 179.98 + 85. D(H 19,C 18,C 0,C 1) -179.83 0.000124 -0.32 -180.15 + 86. D(H 19,C 18,C 0,C 13) 0.07 0.000081 -0.06 0.01 + 87. D(C 0,C 18,C 4,C 3) -0.01 -0.000024 -0.08 -0.09 + 88. D(C 4,C 18,C 0,C 13) 179.82 -0.000075 0.27 180.09 + 89. D(C 0,C 18,C 4,H 7) -179.73 0.000147 -0.27 -180.00 + 90. D(H 19,C 18,C 4,H 7) 0.01 -0.000009 0.05 0.07 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 45 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.355140 -1.370664 -0.244113 + C -0.495738 -0.778566 0.691686 + C -0.673066 0.590801 0.727842 + C -0.008196 1.427020 -0.170838 + C 0.843995 0.836017 -1.103288 + H -1.025604 -1.395427 1.405528 + H -1.335738 1.013729 1.468424 + H 1.373857 1.462495 -1.810324 + C -0.170700 2.914508 -0.170155 + C -0.926130 3.623197 0.636244 + H -1.542597 3.186938 1.407517 + H 0.399092 3.426386 -0.939217 + H -0.974436 4.695814 0.555779 + C 0.579545 -2.848024 -0.319742 + H 1.279795 -3.151863 -1.091183 + C 0.026159 -3.769885 0.436316 + H -0.674455 -3.542702 1.228057 + H 0.259357 -4.817410 0.305346 + C 1.021162 -0.534608 -1.139770 + H 1.688556 -0.967756 -1.874109 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.671118 -2.590179 -0.461307 + 1 C 6.0000 0 12.011 -0.936810 -1.471276 1.307096 + 2 C 6.0000 0 12.011 -1.271910 1.116452 1.375423 + 3 C 6.0000 0 12.011 -0.015488 2.696678 -0.322838 + 4 C 6.0000 0 12.011 1.594920 1.579843 -2.084912 + 5 H 1.0000 0 1.008 -1.938111 -2.636974 2.656062 + 6 H 1.0000 0 1.008 -2.524179 1.915670 2.774920 + 7 H 1.0000 0 1.008 2.596214 2.763715 -3.421016 + 8 C 6.0000 0 12.011 -0.322576 5.507621 -0.321546 + 9 C 6.0000 0 12.011 -1.750131 6.846851 1.202327 + 10 H 1.0000 0 1.008 -2.915086 6.022440 2.659822 + 11 H 1.0000 0 1.008 0.754174 6.474931 -1.774862 + 12 H 1.0000 0 1.008 -1.841417 8.873802 1.050271 + 13 C 6.0000 0 12.011 1.095182 -5.381986 -0.604224 + 14 H 1.0000 0 1.008 2.418462 -5.956158 -2.062037 + 15 C 6.0000 0 12.011 0.049433 -7.124050 0.824517 + 16 H 1.0000 0 1.008 -1.274535 -6.694737 2.320691 + 17 H 1.0000 0 1.008 0.490114 -9.103586 0.577020 + 18 C 6.0000 0 12.011 1.929717 -1.010263 -2.153854 + 19 H 1.0000 0 1.008 3.190909 -1.828795 -3.541552 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396529456703 0.00000000 0.00000000 + C 2 1 0 1.381273812618 121.06987913 0.00000000 + C 3 2 1 1.396044991782 121.05338214 0.05658443 + C 4 3 2 1.394624414429 117.87743162 359.79461520 + H 2 1 3 1.082056511905 119.91511537 180.21275473 + H 3 2 1 1.080029592550 119.00803532 180.26864214 + H 5 4 3 1.083110487216 119.35831051 180.15164723 + C 4 3 2 1.496337549480 122.91765918 179.92038900 + C 9 4 3 1.312704926315 126.83085450 0.00000000 + H 10 9 4 1.079452221369 123.32480309 359.26249927 + H 9 4 3 1.085420674417 114.29729953 180.94353739 + H 10 9 4 1.076714475907 121.17982566 179.96301847 + C 1 2 3 1.496218855432 122.94854295 179.92058809 + H 14 1 2 1.085260203447 114.15103237 180.83326161 + C 14 1 2 1.314414873037 126.89055208 0.76472638 + H 16 14 1 1.081353308764 123.13274939 359.64989841 + H 16 14 1 1.081131142133 121.26875844 180.34216331 + C 5 4 3 1.382509263418 121.06960875 0.22641774 + H 19 5 4 1.082721022063 119.57125438 179.98652554 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639058211122 0.00000000 0.00000000 + C 2 1 0 2.610229221805 121.06987913 0.00000000 + C 3 2 1 2.638142705100 121.05338214 0.05658443 + C 4 3 2 2.635458202951 117.87743162 359.79461520 + H 2 1 3 2.044790468926 119.91511537 180.21275473 + H 3 2 1 2.040960146451 119.00803532 180.26864214 + H 5 4 3 2.046782193616 119.35831051 180.15164723 + C 4 3 2 2.827668172419 122.91765918 179.92038900 + C 9 4 3 2.480652805385 126.83085450 0.00000000 + H 10 9 4 2.039869073041 123.32480309 359.26249927 + H 9 4 3 2.051147814745 114.29729953 180.94353739 + H 10 9 4 2.034695483893 121.17982566 179.96301847 + C 1 2 3 2.827443873176 122.94854295 179.92058809 + H 14 1 2 2.050844568559 114.15103237 180.83326161 + C 14 1 2 2.483884136393 126.89055208 0.76472638 + H 16 14 1 2.043461607573 123.13274939 359.64989841 + H 16 14 1 2.043041773484 121.26875844 180.34216331 + C 5 4 3 2.612563885469 121.06960875 0.22641774 + H 19 5 4 2.046046211139 119.57125438 179.98652554 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77765345 -379.7776534507 0.002344 0.002344 0.007896 0.000316 + *** Restarting incremental Fock matrix formation *** + 1 -379.77782187 -0.0001684201 0.001148 0.001237 0.004734 0.000186 + 2 -379.77786756 -0.0000456860 0.000464 0.000938 0.002792 0.000111 + 3 -379.77787557 -0.0000080164 0.000068 0.000107 0.000257 0.000011 + 4 -379.77787571 -0.0000001411 0.000026 0.000075 0.000195 0.000009 + 5 -379.77787575 -0.0000000339 0.000007 0.000012 0.000030 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77787575 Eh -10334.28138 eV + Last Energy change ... -2.2537e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1455e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777875750380 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000226329 0.000298126 -0.000311278 + 2 C : 0.000038064 0.000544119 -0.000503027 + 3 C : -0.000744151 0.000637478 0.000459630 + 4 C : -0.000277784 -0.000632278 0.000191426 + 5 C : -0.000085994 -0.000138338 0.000762057 + 6 H : -0.000176574 -0.000418676 0.000490763 + 7 H : 0.000965562 -0.000424476 -0.000665690 + 8 H : 0.000267199 0.000333467 -0.000306634 + 9 C : 0.000207221 0.000708804 0.002083724 + 10 C : 0.000891990 0.002320373 -0.000062527 + 11 H : -0.000623432 0.000625951 -0.001289287 + 12 H : -0.000835947 0.000588590 -0.001541902 + 13 H : 0.000444828 -0.004142988 0.000512402 + 14 C : 0.000096588 0.001013806 -0.000195056 + 15 H : 0.000659843 -0.000163276 -0.000421562 + 16 C : -0.000777643 -0.001163987 -0.000574200 + 17 H : -0.000226921 0.000189780 0.000945782 + 18 H : 0.000251984 0.000048023 0.000241457 + 19 C : -0.000416091 -0.000120863 0.000252886 + 20 H : 0.000114929 -0.000103636 -0.000068963 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0067313655 +RMS gradient ... 0.0008690156 +MAX gradient ... 0.0041429877 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.898 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777875750 Eh +Current gradient norm .... 0.006731366 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997069445 +Lowest eigenvalues of augmented Hessian: + -0.000216759 0.009486448 0.011524925 0.011757144 0.012357515 +Length of the computed step .... 0.076726632 +The final length of the internal step .... 0.076726632 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0080876971 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0094944648 RMS(Int)= 2.2907771259 + Iter 1: RMS(Cart)= 0.0001136864 RMS(Int)= 0.0000872341 + Iter 2: RMS(Cart)= 0.0000026968 RMS(Int)= 0.0000026443 + Iter 3: RMS(Cart)= 0.0000000910 RMS(Int)= 0.0000000680 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0004586288 RMS(Int)= 0.0018052157 + Iter 1: RMS(Cart)= 0.0002530600 RMS(Int)= 0.0009960682 + Iter 2: RMS(Cart)= 0.0001396315 RMS(Int)= 0.0005496015 + Iter 3: RMS(Cart)= 0.0000770446 RMS(Int)= 0.0003032538 + Iter 4: RMS(Cart)= 0.0000425109 RMS(Int)= 0.0001673263 + Iter 5: RMS(Cart)= 0.0000234563 RMS(Int)= 0.0000923256 + Iter 6: RMS(Cart)= 0.0000129425 RMS(Int)= 0.0000509425 + Iter 7: RMS(Cart)= 0.0000071413 RMS(Int)= 0.0000281085 + Iter 8: RMS(Cart)= 0.0000039403 RMS(Int)= 0.0000155094 + Iter 9: RMS(Cart)= 0.0000021742 RMS(Int)= 0.0000085576 + Iter 10: RMS(Cart)= 0.0000011996 RMS(Int)= 0.0000047218 + Iter 11: RMS(Cart)= 0.0000006619 RMS(Int)= 0.0000026054 + Iter 12: RMS(Cart)= 0.0000003652 RMS(Int)= 0.0000014376 + Iter 13: RMS(Cart)= 0.0000002015 RMS(Int)= 0.0000007932 + Iter 14: RMS(Cart)= 0.0000001112 RMS(Int)= 0.0000004377 + Iter 15: RMS(Cart)= 0.0000000614 RMS(Int)= 0.0000002415 + Iter 16: RMS(Cart)= 0.0000000339 RMS(Int)= 0.0000001332 + Iter 17: RMS(Cart)= 0.0000000187 RMS(Int)= 0.0000000735 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000620659 0.0000050000 NO + RMS gradient 0.0005974875 0.0001000000 NO + MAX gradient 0.0041854683 0.0003000000 NO + RMS step 0.0080876971 0.0020000000 NO + MAX step 0.0368371913 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0093 Max(Angles) 0.76 + Max(Dihed) 2.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 0.000064 0.0004 1.3969 + 2. B(C 2,C 1) 1.3813 -0.000105 0.0003 1.3815 + 3. B(C 3,C 2) 1.3960 -0.000409 0.0006 1.3966 + 4. B(C 4,C 3) 1.3946 -0.000296 0.0011 1.3957 + 5. B(H 5,C 1) 1.0821 0.000649 -0.0011 1.0810 + 6. B(H 6,C 2) 1.0800 -0.001215 -0.0010 1.0791 + 7. B(H 7,C 4) 1.0831 0.000524 -0.0009 1.0823 + 8. B(C 8,C 3) 1.4963 0.000091 0.0009 1.4972 + 9. B(C 9,C 8) 1.3127 -0.001572 0.0015 1.3142 + 10. B(H 10,C 9) 1.0795 -0.000818 0.0010 1.0805 + 11. B(H 11,C 8) 1.0854 0.000931 -0.0032 1.0822 + 12. B(H 12,C 9) 1.0767 -0.004185 0.0093 1.0860 + 13. B(C 13,C 0) 1.4962 0.000075 0.0002 1.4964 + 14. B(H 14,C 13) 1.0853 0.000771 -0.0014 1.0838 + 15. B(C 15,C 13) 1.3144 0.001319 -0.0005 1.3139 + 16. B(H 16,C 15) 1.0814 0.000879 -0.0017 1.0796 + 17. B(H 17,C 15) 1.0811 -0.000021 0.0002 1.0813 + 18. B(C 18,C 0) 1.3946 -0.000419 0.0006 1.3951 + 19. B(C 18,C 4) 1.3825 -0.000040 0.0005 1.3830 + 20. B(H 19,C 18) 1.0827 0.000159 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.20 -0.000021 0.03 119.23 + 22. A(C 1,C 0,C 18) 117.85 0.000010 0.00 117.85 + 23. A(C 1,C 0,C 13) 122.95 0.000012 0.01 122.96 + 24. A(C 0,C 1,C 2) 121.07 -0.000045 0.03 121.10 + 25. A(C 0,C 1,H 5) 119.92 -0.000054 0.00 119.92 + 26. A(C 2,C 1,H 5) 119.01 0.000098 -0.01 119.00 + 27. A(C 1,C 2,H 6) 119.01 0.000058 -0.06 118.95 + 28. A(C 1,C 2,C 3) 121.05 -0.000052 0.06 121.11 + 29. A(C 3,C 2,H 6) 119.94 -0.000006 -0.06 119.88 + 30. A(C 2,C 3,C 8) 122.92 -0.000044 -0.16 122.75 + 31. A(C 4,C 3,C 8) 119.20 -0.000085 0.04 119.24 + 32. A(C 2,C 3,C 4) 117.88 0.000128 0.03 117.90 + 33. A(C 3,C 4,H 7) 119.36 -0.000023 -0.02 119.34 + 34. A(H 7,C 4,C 18) 119.57 0.000047 -0.04 119.53 + 35. A(C 3,C 4,C 18) 121.07 -0.000023 0.06 121.13 + 36. A(C 3,C 8,C 9) 126.83 -0.000287 0.30 127.13 + 37. A(C 3,C 8,H 11) 114.30 0.000485 0.30 114.59 + 38. A(C 9,C 8,H 11) 118.87 -0.000207 0.76 119.62 + 39. A(H 10,C 9,H 12) 115.49 -0.000282 -0.22 115.27 + 40. A(C 8,C 9,H 10) 123.32 0.000583 -0.51 122.82 + 41. A(C 8,C 9,H 12) 121.18 -0.000308 -0.06 121.12 + 42. A(C 0,C 13,H 14) 114.15 -0.000042 -0.01 114.14 + 43. A(C 0,C 13,C 15) 126.89 0.000008 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.96 0.000034 0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000032 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000007 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000031 -0.02 115.58 + 48. A(C 0,C 18,C 4) 121.08 -0.000018 0.01 121.09 + 49. A(C 0,C 18,H 19) 119.35 -0.000039 0.02 119.37 + 50. A(C 4,C 18,H 19) 119.57 0.000057 -0.01 119.56 + 51. D(C 2,C 1,C 0,C 13) 179.92 -0.000056 0.16 180.08 + 52. D(C 2,C 1,C 0,C 18) 0.08 0.000015 0.01 0.08 + 53. D(H 5,C 1,C 0,C 13) 0.13 0.000059 -0.17 -0.04 + 54. D(H 5,C 1,C 0,C 18) -179.71 0.000129 -0.32 -180.03 + 55. D(C 3,C 2,C 1,H 5) 179.85 -0.000088 0.03 179.88 + 56. D(C 3,C 2,C 1,C 0) 0.06 0.000026 -0.28 -0.22 + 57. D(H 6,C 2,C 1,H 5) 0.06 0.000020 0.11 0.17 + 58. D(H 6,C 2,C 1,C 0) -179.73 0.000134 -0.20 -179.93 + 59. D(C 4,C 3,C 2,H 6) 179.58 -0.000197 0.42 180.01 + 60. D(C 4,C 3,C 2,C 1) -0.21 -0.000087 0.46 0.25 + 61. D(C 8,C 3,C 2,H 6) -0.29 -0.000144 0.19 -0.10 + 62. D(C 8,C 3,C 2,C 1) 179.92 -0.000035 0.22 180.14 + 63. D(H 7,C 4,C 3,C 2) -179.85 0.000062 -0.08 -179.93 + 64. D(H 7,C 4,C 3,C 8) 0.03 0.000011 0.06 0.09 + 65. D(C 18,C 4,C 3,C 2) 0.23 0.000111 -0.42 -0.19 + 66. D(C 18,C 4,C 3,C 8) -179.89 0.000060 -0.28 -180.17 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.000293 -0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.87 -0.000240 -0.20 -180.07 + 69. D(H 11,C 8,C 3,C 2) -179.06 0.000371 -1.91 -180.97 + 70. D(H 11,C 8,C 3,C 4) 1.07 0.000425 -2.11 -1.04 + 71. D(H 10,C 9,C 8,C 3) -0.74 -0.000732 0.65 -0.08 + 72. D(H 10,C 9,C 8,H 11) 178.28 -0.001417 1.87 180.15 + 73. D(H 12,C 9,C 8,C 3) 179.96 0.000058 0.44 180.40 + 74. D(H 12,C 9,C 8,H 11) -1.02 -0.000628 1.66 0.64 + 75. D(H 14,C 13,C 0,C 1) -179.17 0.000118 -0.24 -179.41 + 76. D(H 14,C 13,C 0,C 18) 0.68 0.000047 -0.08 0.60 + 77. D(C 15,C 13,C 0,C 1) 0.76 -0.000011 -0.07 0.70 + 78. D(C 15,C 13,C 0,C 18) -179.39 -0.000082 0.10 -179.30 + 79. D(H 16,C 15,C 13,C 0) -0.35 -0.000323 0.35 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.58 -0.000457 0.55 180.13 + 81. D(H 17,C 15,C 13,C 0) -179.66 0.000374 -0.38 -180.04 + 82. D(H 17,C 15,C 13,H 14) 0.27 0.000239 -0.18 0.09 + 83. D(C 4,C 18,C 0,C 1) -0.05 0.000009 0.05 -0.01 + 84. D(H 19,C 18,C 4,C 3) 179.99 -0.000012 0.23 180.22 + 85. D(H 19,C 18,C 0,C 1) 179.86 -0.000052 0.05 179.91 + 86. D(H 19,C 18,C 0,C 13) 0.01 0.000016 -0.11 -0.10 + 87. D(C 0,C 18,C 4,C 3) -0.10 -0.000073 0.23 0.13 + 88. D(C 4,C 18,C 0,C 13) -179.91 0.000077 -0.12 -180.02 + 89. D(C 0,C 18,C 4,H 7) 179.98 -0.000024 -0.11 179.87 + 90. D(H 19,C 18,C 4,H 7) 0.06 0.000037 -0.10 -0.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 46 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.356893 -1.370962 -0.243455 + C -0.494234 -0.777316 0.691970 + C -0.674191 0.592047 0.724253 + C -0.007955 1.427961 -0.174336 + C 0.840800 0.835048 -1.110073 + H -1.025461 -1.392689 1.404435 + H -1.338725 1.015102 1.461673 + H 1.369446 1.459942 -1.818117 + C -0.171368 2.916239 -0.172336 + C -0.929633 3.621621 0.636687 + H -1.539690 3.177569 1.410082 + H 0.419495 3.427351 -0.921157 + H -0.985718 4.703462 0.559531 + C 0.581413 -2.848593 -0.316745 + H 1.277459 -3.153426 -1.089590 + C 0.029330 -3.768944 0.441251 + H -0.673511 -3.541480 1.228575 + H 0.257974 -4.817371 0.307916 + C 1.020370 -0.535899 -1.143081 + H 1.687307 -0.969663 -1.877484 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.674430 -2.590743 -0.460063 + 1 C 6.0000 0 12.011 -0.933967 -1.468914 1.307634 + 2 C 6.0000 0 12.011 -1.274036 1.118807 1.368640 + 3 C 6.0000 0 12.011 -0.015033 2.698456 -0.329447 + 4 C 6.0000 0 12.011 1.588882 1.578012 -2.097733 + 5 H 1.0000 0 1.008 -1.937840 -2.631801 2.653997 + 6 H 1.0000 0 1.008 -2.529823 1.918265 2.762163 + 7 H 1.0000 0 1.008 2.587878 2.758890 -3.435743 + 8 C 6.0000 0 12.011 -0.323839 5.510893 -0.325667 + 9 C 6.0000 0 12.011 -1.756752 6.843873 1.203165 + 10 H 1.0000 0 1.008 -2.909592 6.004735 2.664669 + 11 H 1.0000 0 1.008 0.792730 6.476754 -1.740735 + 12 H 1.0000 0 1.008 -1.862738 8.888256 1.057361 + 13 C 6.0000 0 12.011 1.098711 -5.383060 -0.598562 + 14 H 1.0000 0 1.008 2.414047 -5.959111 -2.059026 + 15 C 6.0000 0 12.011 0.055426 -7.122272 0.833843 + 16 H 1.0000 0 1.008 -1.272751 -6.692427 2.321670 + 17 H 1.0000 0 1.008 0.487499 -9.103512 0.581877 + 18 C 6.0000 0 12.011 1.928221 -1.012702 -2.160110 + 19 H 1.0000 0 1.008 3.188548 -1.832398 -3.547931 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397087264357 0.00000000 0.00000000 + C 2 1 0 1.381514365067 121.07650947 0.00000000 + C 3 2 1 1.396454064048 121.07433658 359.79502168 + C 4 3 2 1.395541054361 117.85953153 0.28903121 + H 2 1 3 1.080967914271 119.92037392 179.90003464 + H 3 2 1 1.079059798998 118.99939232 180.06561409 + H 5 4 3 1.082259286284 119.36935824 180.00502920 + C 4 3 2 1.497223448383 122.82601568 180.14585670 + C 9 4 3 1.314172214440 126.67968407 0.00000000 + H 10 9 4 1.080504905246 123.08092108 359.67608426 + H 9 4 3 1.082168345661 114.13982313 179.31405527 + H 10 9 4 1.086038005053 121.38174768 180.16621955 + C 1 2 3 1.496386582749 122.94214539 180.06721286 + H 14 1 2 1.083832020893 114.14279626 180.58886406 + C 14 1 2 1.313925149865 126.89716054 0.70531506 + H 16 14 1 1.079632131610 123.13818668 0.00000000 + H 16 14 1 1.081320819280 121.27662483 179.96783360 + C 5 4 3 1.383051212629 121.07183347 359.75424790 + H 19 5 4 1.082729849643 119.55635507 180.19986094 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640112314825 0.00000000 0.00000000 + C 2 1 0 2.610683800054 121.07650947 0.00000000 + C 3 2 1 2.638915739653 121.07433658 359.79502168 + C 4 3 2 2.637190401386 117.85953153 0.28903121 + H 2 1 3 2.042733317528 119.92037392 179.90003464 + H 3 2 1 2.039127502230 118.99939232 180.06561409 + H 5 4 3 2.045173656971 119.36935824 180.00502920 + C 4 3 2 2.829342278728 122.82601568 180.14585670 + C 9 4 3 2.483425578101 126.67968407 0.00000000 + H 10 9 4 2.041858357274 123.08092108 359.67608426 + H 9 4 3 2.045001804099 114.13982313 179.31405527 + H 10 9 4 2.052314400580 121.38174768 180.16621955 + C 1 2 3 2.827760831869 122.94214539 180.06721286 + H 14 1 2 2.048145694663 114.14279626 180.58886406 + C 14 1 2 2.482958693717 126.89716054 0.70531506 + H 16 14 1 2.040209054124 123.13818668 0.00000000 + H 16 14 1 2.043400211346 121.27662483 179.96783360 + C 5 4 3 2.613588021057 121.07183347 359.75424790 + H 19 5 4 2.046062892848 119.55635507 180.19986094 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.689e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77781302 -379.7778130241 0.000974 0.000974 0.004072 0.000201 + *** Restarting incremental Fock matrix formation *** + 1 -379.77788093 -0.0000679026 0.000442 0.000455 0.002434 0.000110 + 2 -379.77789714 -0.0000162084 0.000165 0.000325 0.001433 0.000062 + 3 -379.77789967 -0.0000025386 0.000030 0.000048 0.000248 0.000009 + 4 -379.77789973 -0.0000000558 0.000019 0.000020 0.000118 0.000004 + 5 -379.77789974 -0.0000000154 0.000003 0.000006 0.000035 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77789975 Eh -10334.28204 eV + Last Energy change ... -9.9931e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.0500e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777899745987 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000243294 -0.000369561 -0.000287043 + 2 C : -0.000345585 0.000002120 0.001059972 + 3 C : -0.001914424 0.001089695 0.001221931 + 4 C : 0.000404104 -0.000198959 0.000648125 + 5 C : 0.000068559 0.000275029 -0.001007401 + 6 H : 0.000150931 0.000183583 -0.000297046 + 7 H : 0.001359295 -0.000713210 -0.001387473 + 8 H : -0.000055329 -0.000159465 0.000254555 + 9 C : 0.000396384 0.001475169 -0.002818063 + 10 C : 0.000424784 -0.004022808 0.001496742 + 11 H : 0.000020053 -0.000087734 0.000080870 + 12 H : -0.000436881 -0.001175767 0.001782469 + 13 H : -0.000730620 0.004406798 -0.000457660 + 14 C : 0.000571198 -0.000017867 -0.000550784 + 15 H : -0.000392334 0.000166178 0.000335754 + 16 C : -0.000653265 -0.000041145 0.000778623 + 17 H : 0.000429579 -0.000200304 -0.000557298 + 18 H : 0.000015414 -0.000178415 0.000028970 + 19 C : 0.000259054 -0.000376321 -0.000296602 + 20 H : 0.000185789 -0.000057016 -0.000028639 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0084126864 +RMS gradient ... 0.0010860731 +MAX gradient ... 0.0044067978 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.895 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.746 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777899746 Eh +Current gradient norm .... 0.008412686 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999458105 +Lowest eigenvalues of augmented Hessian: + -0.000102698 0.009480919 0.011529162 0.011756752 0.012355918 +Length of the computed step .... 0.032934353 +The final length of the internal step .... 0.032934353 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0034715856 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0053850320 RMS(Int)= 2.2930710794 + Iter 1: RMS(Cart)= 0.0000266427 RMS(Int)= 0.6623052441 + Iter 2: RMS(Cart)= 0.0000002488 RMS(Int)= 0.0000002266 + Iter 3: RMS(Cart)= 0.0000000038 RMS(Int)= 0.0000000031 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001617186 RMS(Int)= 0.0006331343 + Iter 1: RMS(Cart)= 0.0000888853 RMS(Int)= 0.0003479888 + Iter 2: RMS(Cart)= 0.0000488539 RMS(Int)= 0.0001912645 + Iter 3: RMS(Cart)= 0.0000268515 RMS(Int)= 0.0001051244 + Iter 4: RMS(Cart)= 0.0000147583 RMS(Int)= 0.0000577793 + Iter 5: RMS(Cart)= 0.0000081116 RMS(Int)= 0.0000317571 + Iter 6: RMS(Cart)= 0.0000044584 RMS(Int)= 0.0000174546 + Iter 7: RMS(Cart)= 0.0000024504 RMS(Int)= 0.0000095935 + Iter 8: RMS(Cart)= 0.0000013468 RMS(Int)= 0.0000052729 + Iter 9: RMS(Cart)= 0.0000007403 RMS(Int)= 0.0000028981 + Iter 10: RMS(Cart)= 0.0000004069 RMS(Int)= 0.0000015929 + Iter 11: RMS(Cart)= 0.0000002236 RMS(Int)= 0.0000008755 + Iter 12: RMS(Cart)= 0.0000001229 RMS(Int)= 0.0000004812 + Iter 13: RMS(Cart)= 0.0000000676 RMS(Int)= 0.0000002645 + Iter 14: RMS(Cart)= 0.0000000371 RMS(Int)= 0.0000001454 + Iter 15: RMS(Cart)= 0.0000000204 RMS(Int)= 0.0000000799 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000239956 0.0000050000 NO + RMS gradient 0.0006365246 0.0001000000 NO + MAX gradient 0.0044600121 0.0003000000 NO + RMS step 0.0034715856 0.0020000000 NO + MAX step 0.0144508020 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0050 Max(Angles) 0.26 + Max(Dihed) 0.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3971 0.000851 -0.0007 1.3964 + 2. B(C 2,C 1) 1.3815 0.000244 -0.0002 1.3813 + 3. B(C 3,C 2) 1.3965 0.000041 0.0001 1.3966 + 4. B(C 4,C 3) 1.3955 0.000857 -0.0010 1.3945 + 5. B(H 5,C 1) 1.0810 -0.000374 0.0001 1.0811 + 6. B(H 6,C 2) 1.0791 -0.002065 0.0031 1.0822 + 7. B(H 7,C 4) 1.0823 -0.000286 0.0002 1.0824 + 8. B(C 8,C 3) 1.4972 0.000628 -0.0012 1.4960 + 9. B(C 9,C 8) 1.3142 0.001013 -0.0006 1.3135 + 10. B(H 10,C 9) 1.0805 0.000083 -0.0000 1.0805 + 11. B(H 11,C 8) 1.0822 -0.002027 0.0027 1.0848 + 12. B(H 12,C 9) 1.0860 0.004460 -0.0050 1.0811 + 13. B(C 13,C 0) 1.4964 0.000262 -0.0002 1.4961 + 14. B(H 14,C 13) 1.0838 -0.000538 0.0004 1.0842 + 15. B(C 15,C 13) 1.3139 0.000526 -0.0006 1.3133 + 16. B(H 16,C 15) 1.0796 -0.000728 0.0006 1.0802 + 17. B(H 17,C 15) 1.0813 0.000173 -0.0002 1.0811 + 18. B(C 18,C 0) 1.3953 0.000484 -0.0003 1.3950 + 19. B(C 18,C 4) 1.3831 0.000693 -0.0004 1.3826 + 20. B(H 19,C 18) 1.0827 0.000157 -0.0003 1.0825 + 21. A(C 13,C 0,C 18) 119.21 0.000022 -0.01 119.20 + 22. A(C 1,C 0,C 18) 117.84 -0.000009 0.00 117.85 + 23. A(C 1,C 0,C 13) 122.94 -0.000014 -0.00 122.94 + 24. A(C 0,C 1,C 2) 121.08 0.000049 -0.01 121.06 + 25. A(C 0,C 1,H 5) 119.92 -0.000055 0.00 119.93 + 26. A(C 2,C 1,H 5) 119.00 0.000006 0.00 119.00 + 27. A(C 1,C 2,H 6) 119.00 0.000069 0.04 119.04 + 28. A(C 1,C 2,C 3) 121.07 0.000059 -0.05 121.02 + 29. A(C 3,C 2,H 6) 119.93 -0.000129 0.02 119.95 + 30. A(C 2,C 3,C 8) 122.83 -0.000769 0.05 122.87 + 31. A(C 4,C 3,C 8) 119.31 0.000675 -0.04 119.27 + 32. A(C 2,C 3,C 4) 117.86 0.000093 0.01 117.87 + 33. A(C 3,C 4,H 7) 119.37 0.000036 0.02 119.39 + 34. A(H 7,C 4,C 18) 119.56 0.000027 0.02 119.57 + 35. A(C 3,C 4,C 18) 121.07 -0.000064 -0.04 121.03 + 36. A(C 3,C 8,C 9) 126.68 -0.000741 0.02 126.70 + 37. A(C 3,C 8,H 11) 114.14 0.000049 -0.12 114.02 + 38. A(C 9,C 8,H 11) 119.18 0.000687 -0.26 118.91 + 39. A(H 10,C 9,H 12) 115.54 -0.000103 0.14 115.68 + 40. A(C 8,C 9,H 10) 123.08 -0.000235 0.08 123.16 + 41. A(C 8,C 9,H 12) 121.38 0.000336 -0.06 121.33 + 42. A(C 0,C 13,H 14) 114.14 -0.000079 0.01 114.16 + 43. A(C 0,C 13,C 15) 126.90 0.000115 -0.01 126.89 + 44. A(H 14,C 13,C 15) 118.96 -0.000036 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.14 0.000023 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000043 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.59 -0.000066 0.01 115.60 + 48. A(C 0,C 18,C 4) 121.07 -0.000130 0.01 121.08 + 49. A(C 0,C 18,H 19) 119.37 0.000060 -0.00 119.37 + 50. A(C 4,C 18,H 19) 119.56 0.000070 -0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.93 0.000036 -0.08 -180.01 + 52. D(C 2,C 1,C 0,C 18) 0.07 0.000032 -0.09 -0.02 + 53. D(H 5,C 1,C 0,C 13) -0.03 -0.000030 0.06 0.02 + 54. D(H 5,C 1,C 0,C 18) 179.97 -0.000034 0.05 180.02 + 55. D(C 3,C 2,C 1,H 5) 179.89 -0.000056 0.15 180.05 + 56. D(C 3,C 2,C 1,C 0) -0.20 -0.000122 0.28 0.08 + 57. D(H 6,C 2,C 1,H 5) 0.16 0.000098 -0.17 -0.00 + 58. D(H 6,C 2,C 1,C 0) -179.93 0.000032 -0.04 -179.97 + 59. D(C 4,C 3,C 2,H 6) -179.98 0.000021 -0.02 -180.00 + 60. D(C 4,C 3,C 2,C 1) 0.29 0.000176 -0.34 -0.05 + 61. D(C 8,C 3,C 2,H 6) -0.13 -0.000051 0.05 -0.08 + 62. D(C 8,C 3,C 2,C 1) -179.85 0.000103 -0.27 -180.12 + 63. D(H 7,C 4,C 3,C 2) -179.99 0.000002 -0.06 -180.05 + 64. D(H 7,C 4,C 3,C 8) 0.14 0.000074 -0.03 0.11 + 65. D(C 18,C 4,C 3,C 2) -0.25 -0.000146 0.24 -0.01 + 66. D(C 18,C 4,C 3,C 8) 179.89 -0.000074 0.26 180.15 + 67. D(C 9,C 8,C 3,C 2) -0.00 0.000205 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) 179.85 0.000131 0.03 179.89 + 69. D(H 11,C 8,C 3,C 2) 179.31 -0.000190 0.79 180.10 + 70. D(H 11,C 8,C 3,C 4) -0.83 -0.000264 0.82 -0.01 + 71. D(H 10,C 9,C 8,C 3) -0.32 -0.000156 0.25 -0.07 + 72. D(H 10,C 9,C 8,H 11) -179.61 0.000261 -0.31 -179.92 + 73. D(H 12,C 9,C 8,C 3) -179.83 0.000207 -0.27 -180.10 + 74. D(H 12,C 9,C 8,H 11) 0.88 0.000624 -0.83 0.06 + 75. D(H 14,C 13,C 0,C 1) -179.41 -0.000010 -0.03 -179.44 + 76. D(H 14,C 13,C 0,C 18) 0.59 -0.000006 -0.02 0.57 + 77. D(C 15,C 13,C 0,C 1) 0.71 0.000028 -0.08 0.62 + 78. D(C 15,C 13,C 0,C 18) -179.29 0.000032 -0.08 -179.37 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000026 0.05 0.06 + 80. D(H 16,C 15,C 13,H 14) -179.87 0.000067 -0.01 -179.88 + 81. D(H 17,C 15,C 13,C 0) 179.97 -0.000006 -0.11 179.86 + 82. D(H 17,C 15,C 13,H 14) 0.09 0.000034 -0.17 -0.08 + 83. D(C 4,C 18,C 0,C 1) -0.02 -0.000003 -0.02 -0.04 + 84. D(H 19,C 18,C 4,C 3) -179.80 0.000118 -0.23 -180.03 + 85. D(H 19,C 18,C 0,C 1) 179.89 -0.000059 0.12 180.02 + 86. D(H 19,C 18,C 0,C 13) -0.11 -0.000063 0.12 0.02 + 87. D(C 0,C 18,C 4,C 3) 0.12 0.000062 -0.09 0.03 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000007 -0.02 179.95 + 89. D(C 0,C 18,C 4,H 7) 179.87 -0.000087 0.20 180.07 + 90. D(H 19,C 18,C 4,H 7) -0.05 -0.000030 0.06 0.01 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 47 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.357336 -1.370467 -0.242273 + C -0.494002 -0.778168 0.692723 + C -0.672072 0.591168 0.727960 + C -0.007096 1.427241 -0.171689 + C 0.843198 0.835797 -1.105531 + H -1.025741 -1.394349 1.404264 + H -1.339725 1.014990 1.466731 + H 1.370529 1.461104 -1.814421 + C -0.172322 2.914101 -0.172022 + C -0.930252 3.622143 0.633956 + H -1.536796 3.181779 1.412160 + H 0.410297 3.425130 -0.931126 + H -0.982117 4.698978 0.553786 + C 0.581116 -2.847864 -0.317662 + H 1.277630 -3.152222 -1.090819 + C 0.029090 -3.768423 0.439104 + H -0.674261 -3.541314 1.226882 + H 0.255706 -4.816746 0.303171 + C 1.021947 -0.534769 -1.139850 + H 1.687534 -0.968110 -1.875344 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.675268 -2.589807 -0.457829 + 1 C 6.0000 0 12.011 -0.933528 -1.470524 1.309056 + 2 C 6.0000 0 12.011 -1.270032 1.117145 1.375644 + 3 C 6.0000 0 12.011 -0.013409 2.697095 -0.324445 + 4 C 6.0000 0 12.011 1.593413 1.579427 -2.089150 + 5 H 1.0000 0 1.008 -1.938370 -2.634938 2.653674 + 6 H 1.0000 0 1.008 -2.531714 1.918053 2.771720 + 7 H 1.0000 0 1.008 2.589924 2.761087 -3.428758 + 8 C 6.0000 0 12.011 -0.325641 5.506853 -0.325075 + 9 C 6.0000 0 12.011 -1.757921 6.844858 1.198003 + 10 H 1.0000 0 1.008 -2.904124 6.012692 2.668595 + 11 H 1.0000 0 1.008 0.775349 6.472557 -1.759573 + 12 H 1.0000 0 1.008 -1.855932 8.879782 1.046503 + 13 C 6.0000 0 12.011 1.098150 -5.381682 -0.600294 + 14 H 1.0000 0 1.008 2.414372 -5.956836 -2.061349 + 15 C 6.0000 0 12.011 0.054973 -7.121287 0.829786 + 16 H 1.0000 0 1.008 -1.274168 -6.692114 2.318472 + 17 H 1.0000 0 1.008 0.483214 -9.102331 0.572910 + 18 C 6.0000 0 12.011 1.931200 -1.010567 -2.154005 + 19 H 1.0000 0 1.008 3.188978 -1.829463 -3.543887 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396356124317 0.00000000 0.00000000 + C 2 1 0 1.381314827506 121.07597424 0.00000000 + C 3 2 1 1.396631519833 121.03971686 0.06574707 + C 4 3 2 1.394584617421 117.88892683 359.93559010 + H 2 1 3 1.081072486708 119.92259211 180.02364218 + H 3 2 1 1.082205811182 119.02413088 180.01065713 + H 5 4 3 1.082410268294 119.37895969 179.98522237 + C 4 3 2 1.496011902113 122.85610494 179.85077860 + C 9 4 3 1.313537790391 126.82178352 0.00000000 + H 10 9 4 1.080470782868 123.10423284 0.00000000 + H 9 4 3 1.084819492136 114.14396545 180.00510961 + H 10 9 4 1.081060292376 121.27239271 179.97877388 + C 1 2 3 1.496149266398 122.94196991 179.99321510 + H 14 1 2 1.084222300798 114.15553827 180.55879879 + C 14 1 2 1.313337742330 126.88729658 0.61900016 + H 16 14 1 1.080219807417 123.12959127 0.05702506 + H 16 14 1 1.081117318619 121.27288685 179.85499567 + C 5 4 3 1.382598966326 121.05481029 0.00000000 + H 19 5 4 1.082470196906 119.55129213 179.97436346 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638730660384 0.00000000 0.00000000 + C 2 1 0 2.610306728711 121.07597424 0.00000000 + C 3 2 1 2.639251082486 121.03971686 0.06574707 + C 4 3 2 2.635382997504 117.88892683 359.93559010 + H 2 1 3 2.042930930795 119.92259211 180.02364218 + H 3 2 1 2.045072603673 119.02413088 180.01065713 + H 5 4 3 2.045458971620 119.37895969 179.98522237 + C 4 3 2 2.827052788080 122.85610494 179.85077860 + C 9 4 3 2.482226690396 126.82178352 0.00000000 + H 10 9 4 2.041793875324 123.10423284 0.00000000 + H 9 4 3 2.050011744877 114.14396545 180.00510961 + H 10 9 4 2.042907886848 121.27239271 179.97877388 + C 1 2 3 2.827312368960 122.94196991 179.99321510 + H 14 1 2 2.048883216798 114.15553827 180.55879879 + C 14 1 2 2.481848654346 126.88729658 0.61900016 + H 16 14 1 2.041319600456 123.12959127 0.05702506 + H 16 14 1 2.043015650829 121.27288685 179.85499567 + C 5 4 3 2.612733399399 121.05481029 0.00000000 + H 19 5 4 2.045572220284 119.55129213 179.97436346 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77791559 -379.7779155927 0.000653 0.000653 0.001912 0.000120 + *** Restarting incremental Fock matrix formation *** + 1 -379.77793910 -0.0000235079 0.000363 0.000439 0.001250 0.000069 + 2 -379.77794522 -0.0000061147 0.000153 0.000305 0.000823 0.000042 + 3 -379.77794631 -0.0000010901 0.000018 0.000028 0.000117 0.000005 + 4 -379.77794632 -0.0000000189 0.000012 0.000015 0.000055 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77794633 Eh -10334.28330 eV + Last Energy change ... -4.8014e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3348e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777946329111 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000091981 0.000008789 0.000066869 + 2 C : -0.000086512 -0.000139822 -0.000010810 + 3 C : 0.000287153 -0.000216343 -0.000155521 + 4 C : 0.000495442 -0.000114464 -0.000413545 + 5 C : -0.000013228 0.000325151 0.000010528 + 6 H : 0.000122557 0.000121976 -0.000206238 + 7 H : -0.000502444 0.000402841 0.000547507 + 8 H : -0.000067946 -0.000073216 0.000069311 + 9 C : -0.000397165 -0.000061303 0.000328264 + 10 C : -0.000012559 -0.000107213 -0.000038229 + 11 H : -0.000032315 -0.000117118 0.000059644 + 12 H : 0.000250157 0.000053701 -0.000312981 + 13 H : 0.000056931 -0.000071257 -0.000006297 + 14 C : -0.000119867 -0.000339876 0.000155502 + 15 H : -0.000105925 0.000033938 0.000133631 + 16 C : 0.000308535 0.000352094 0.000019248 + 17 H : 0.000044858 -0.000036725 -0.000182187 + 18 H : -0.000100437 0.000007266 -0.000082393 + 19 C : 0.000039354 -0.000060905 -0.000008193 + 20 H : -0.000074608 0.000032486 0.000025889 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0015726742 +RMS gradient ... 0.0002030314 +MAX gradient ... 0.0005475074 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.891 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.742 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777946329 Eh +Current gradient norm .... 0.001572674 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999914224 +Lowest eigenvalues of augmented Hessian: + -0.000007408 0.009475851 0.011532950 0.011756171 0.012326723 +Length of the computed step .... 0.013098656 +The final length of the internal step .... 0.013098656 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0013807196 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0027305279 RMS(Int)= 1.9862092931 + Iter 1: RMS(Cart)= 0.0000064796 RMS(Int)= 0.0000031145 + Iter 2: RMS(Cart)= 0.0000000169 RMS(Int)= 0.0000000087 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000344588 RMS(Int)= 0.0001352791 + Iter 1: RMS(Cart)= 0.0000189622 RMS(Int)= 0.0000744421 + Iter 2: RMS(Cart)= 0.0000104346 RMS(Int)= 0.0000409644 + Iter 3: RMS(Cart)= 0.0000057420 RMS(Int)= 0.0000225421 + Iter 4: RMS(Cart)= 0.0000031598 RMS(Int)= 0.0000124046 + Iter 5: RMS(Cart)= 0.0000017388 RMS(Int)= 0.0000068261 + Iter 6: RMS(Cart)= 0.0000009568 RMS(Int)= 0.0000037563 + Iter 7: RMS(Cart)= 0.0000005265 RMS(Int)= 0.0000020670 + Iter 8: RMS(Cart)= 0.0000002897 RMS(Int)= 0.0000011375 + Iter 9: RMS(Cart)= 0.0000001594 RMS(Int)= 0.0000006259 + Iter 10: RMS(Cart)= 0.0000000877 RMS(Int)= 0.0000003444 + Iter 11: RMS(Cart)= 0.0000000483 RMS(Int)= 0.0000001895 + Iter 12: RMS(Cart)= 0.0000000266 RMS(Int)= 0.0000001043 + Iter 13: RMS(Cart)= 0.0000000146 RMS(Int)= 0.0000000574 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000465831 0.0000050000 NO + RMS gradient 0.0001592360 0.0001000000 NO + MAX gradient 0.0008414983 0.0003000000 NO + RMS step 0.0013807196 0.0020000000 YES + MAX step 0.0051366924 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.09 + Max(Dihed) 0.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 -0.000083 0.0001 1.3965 + 2. B(C 2,C 1) 1.3813 -0.000028 0.0000 1.3814 + 3. B(C 3,C 2) 1.3966 0.000122 -0.0002 1.3965 + 4. B(C 4,C 3) 1.3946 -0.000273 0.0003 1.3949 + 5. B(H 5,C 1) 1.0811 -0.000266 0.0005 1.0816 + 6. B(H 6,C 2) 1.0822 0.000841 -0.0012 1.0810 + 7. B(H 7,C 4) 1.0824 -0.000121 0.0003 1.0827 + 8. B(C 8,C 3) 1.4960 -0.000286 0.0001 1.4961 + 9. B(C 9,C 8) 1.3135 -0.000157 0.0001 1.3136 + 10. B(H 10,C 9) 1.0805 0.000109 -0.0002 1.0803 + 11. B(H 11,C 8) 1.0848 0.000379 -0.0005 1.0843 + 12. B(H 12,C 9) 1.0811 -0.000073 -0.0001 1.0810 + 13. B(C 13,C 0) 1.4961 -0.000015 0.0000 1.4962 + 14. B(H 14,C 13) 1.0842 -0.000173 0.0005 1.0847 + 15. B(C 15,C 13) 1.3133 -0.000474 0.0004 1.3138 + 16. B(H 16,C 15) 1.0802 -0.000170 0.0005 1.0807 + 17. B(H 17,C 15) 1.0811 -0.000018 0.0000 1.0811 + 18. B(C 18,C 0) 1.3949 0.000062 -0.0001 1.3948 + 19. B(C 18,C 4) 1.3826 0.000043 -0.0001 1.3825 + 20. B(H 19,C 18) 1.0825 -0.000076 0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.20 -0.000007 0.00 119.20 + 22. A(C 1,C 0,C 18) 117.85 0.000047 -0.00 117.85 + 23. A(C 1,C 0,C 13) 122.94 -0.000040 0.01 122.95 + 24. A(C 0,C 1,C 2) 121.08 0.000008 0.01 121.08 + 25. A(C 0,C 1,H 5) 119.92 -0.000038 0.01 119.93 + 26. A(C 2,C 1,H 5) 119.00 0.000030 -0.01 118.99 + 27. A(C 1,C 2,H 6) 119.02 0.000170 -0.03 118.99 + 28. A(C 1,C 2,C 3) 121.04 -0.000176 0.05 121.09 + 29. A(C 3,C 2,H 6) 119.94 0.000007 -0.01 119.93 + 30. A(C 2,C 3,C 8) 122.86 -0.000521 0.01 122.87 + 31. A(C 4,C 3,C 8) 119.25 0.000258 -0.03 119.22 + 32. A(C 2,C 3,C 4) 117.89 0.000263 -0.01 117.88 + 33. A(C 3,C 4,H 7) 119.38 0.000081 -0.02 119.36 + 34. A(H 7,C 4,C 18) 119.57 0.000075 -0.02 119.55 + 35. A(C 3,C 4,C 18) 121.05 -0.000157 0.04 121.09 + 36. A(C 3,C 8,C 9) 126.82 -0.000369 0.09 126.91 + 37. A(C 3,C 8,H 11) 114.14 0.000040 0.05 114.19 + 38. A(C 9,C 8,H 11) 119.03 0.000330 0.01 119.04 + 39. A(H 10,C 9,H 12) 115.62 0.000084 -0.05 115.57 + 40. A(C 8,C 9,H 10) 123.10 -0.000080 0.01 123.11 + 41. A(C 8,C 9,H 12) 121.27 -0.000004 -0.04 121.23 + 42. A(C 0,C 13,H 14) 114.16 0.000009 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 0.000015 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 -0.000024 0.01 118.96 + 45. A(C 13,C 15,H 16) 123.13 -0.000008 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 0.000002 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000005 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.09 0.000014 0.00 121.09 + 49. A(C 0,C 18,H 19) 119.36 -0.000002 -0.00 119.36 + 50. A(C 4,C 18,H 19) 119.55 -0.000013 -0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) 179.99 -0.000015 0.08 180.07 + 52. D(C 2,C 1,C 0,C 18) -0.02 -0.000022 0.09 0.07 + 53. D(H 5,C 1,C 0,C 13) 0.02 -0.000010 0.06 0.08 + 54. D(H 5,C 1,C 0,C 18) -179.99 -0.000016 0.07 -179.92 + 55. D(C 3,C 2,C 1,H 5) -179.96 0.000035 -0.15 -180.11 + 56. D(C 3,C 2,C 1,C 0) 0.07 0.000041 -0.17 -0.10 + 57. D(H 6,C 2,C 1,H 5) -0.01 -0.000010 0.09 0.08 + 58. D(H 6,C 2,C 1,C 0) -179.99 -0.000005 0.08 -179.91 + 59. D(C 4,C 3,C 2,H 6) 179.99 0.000012 -0.13 179.86 + 60. D(C 4,C 3,C 2,C 1) -0.06 -0.000034 0.13 0.06 + 61. D(C 8,C 3,C 2,H 6) -0.09 -0.000029 -0.01 -0.10 + 62. D(C 8,C 3,C 2,C 1) 179.85 -0.000075 0.25 180.10 + 63. D(H 7,C 4,C 3,C 2) 179.99 -0.000014 -0.01 179.98 + 64. D(H 7,C 4,C 3,C 8) 0.07 0.000025 -0.11 -0.04 + 65. D(C 18,C 4,C 3,C 2) 0.02 0.000010 -0.02 -0.00 + 66. D(C 18,C 4,C 3,C 8) -179.90 0.000049 -0.12 -180.02 + 67. D(C 9,C 8,C 3,C 2) 0.00 0.000024 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) 179.91 -0.000017 0.10 180.02 + 69. D(H 11,C 8,C 3,C 2) -179.99 0.000016 0.08 -179.92 + 70. D(H 11,C 8,C 3,C 4) -0.08 -0.000024 0.18 0.10 + 71. D(H 10,C 9,C 8,C 3) 0.01 -0.000001 0.11 0.11 + 72. D(H 10,C 9,C 8,H 11) -180.00 0.000007 -0.03 -180.02 + 73. D(H 12,C 9,C 8,C 3) 179.98 -0.000033 -0.04 179.94 + 74. D(H 12,C 9,C 8,H 11) -0.03 -0.000025 -0.17 -0.19 + 75. D(H 14,C 13,C 0,C 1) -179.44 -0.000003 -0.05 -179.49 + 76. D(H 14,C 13,C 0,C 18) 0.57 0.000004 -0.06 0.51 + 77. D(C 15,C 13,C 0,C 1) 0.62 0.000018 -0.07 0.54 + 78. D(C 15,C 13,C 0,C 18) -179.37 0.000025 -0.08 -179.45 + 79. D(H 16,C 15,C 13,C 0) 0.06 0.000064 -0.10 -0.04 + 80. D(H 16,C 15,C 13,H 14) -179.88 0.000086 -0.13 -180.01 + 81. D(H 17,C 15,C 13,C 0) 179.85 -0.000123 0.29 180.15 + 82. D(H 17,C 15,C 13,H 14) -0.08 -0.000102 0.27 0.19 + 83. D(C 4,C 18,C 0,C 1) -0.03 -0.000003 0.01 -0.02 + 84. D(H 19,C 18,C 4,C 3) 179.97 -0.000022 0.02 180.00 + 85. D(H 19,C 18,C 0,C 1) -179.97 0.000027 -0.04 -180.01 + 86. D(H 19,C 18,C 0,C 13) 0.02 0.000021 -0.03 -0.02 + 87. D(C 0,C 18,C 4,C 3) 0.03 0.000009 -0.03 0.01 + 88. D(C 4,C 18,C 0,C 13) 179.96 -0.000009 0.02 179.97 + 89. D(C 0,C 18,C 4,H 7) -179.94 0.000033 -0.04 -179.97 + 90. D(H 19,C 18,C 4,H 7) 0.01 0.000003 0.01 0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 48 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.356403 -1.370803 -0.243146 + C -0.495706 -0.778651 0.691459 + C -0.675420 0.590526 0.725364 + C -0.009249 1.427080 -0.172589 + C 0.842316 0.835577 -1.105637 + H -1.027182 -1.395004 1.403868 + H -1.341836 1.013498 1.463927 + H 1.370741 1.461288 -1.813858 + C -0.172141 2.914252 -0.171332 + C -0.929046 3.623424 0.634750 + H -1.535867 3.184687 1.413385 + H 0.410064 3.424817 -0.930353 + H -0.977887 4.700401 0.555523 + C 0.580798 -2.848126 -0.318448 + H 1.277525 -3.152365 -1.092116 + C 0.029492 -3.769045 0.439177 + H -0.672510 -3.541859 1.228804 + H 0.260045 -4.816936 0.306371 + C 1.021329 -0.534853 -1.140198 + H 1.688131 -0.967909 -1.874950 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.673504 -2.590443 -0.459480 + 1 C 6.0000 0 12.011 -0.936749 -1.471437 1.306669 + 2 C 6.0000 0 12.011 -1.276358 1.115932 1.370739 + 3 C 6.0000 0 12.011 -0.017477 2.696791 -0.326146 + 4 C 6.0000 0 12.011 1.591746 1.579011 -2.089351 + 5 H 1.0000 0 1.008 -1.941092 -2.636175 2.652926 + 6 H 1.0000 0 1.008 -2.535702 1.915234 2.766421 + 7 H 1.0000 0 1.008 2.590326 2.761435 -3.427695 + 8 C 6.0000 0 12.011 -0.325300 5.507138 -0.323770 + 9 C 6.0000 0 12.011 -1.755642 6.847280 1.199503 + 10 H 1.0000 0 1.008 -2.902368 6.018186 2.670911 + 11 H 1.0000 0 1.008 0.774908 6.471967 -1.758113 + 12 H 1.0000 0 1.008 -1.847939 8.882470 1.049787 + 13 C 6.0000 0 12.011 1.097549 -5.382179 -0.601780 + 14 H 1.0000 0 1.008 2.414172 -5.957106 -2.063801 + 15 C 6.0000 0 12.011 0.055732 -7.122463 0.829923 + 16 H 1.0000 0 1.008 -1.270860 -6.693144 2.322104 + 17 H 1.0000 0 1.008 0.491414 -9.102689 0.578957 + 18 C 6.0000 0 12.011 1.930032 -1.010726 -2.154662 + 19 H 1.0000 0 1.008 3.190104 -1.829083 -3.543142 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396503556051 0.00000000 0.00000000 + C 2 1 0 1.381336907699 121.07120685 0.00000000 + C 3 2 1 1.396398167517 121.06140523 359.90281487 + C 4 3 2 1.394853602989 117.86257026 0.06445016 + H 2 1 3 1.081611257801 119.93367778 180.00744557 + H 3 2 1 1.080967662181 119.00089911 180.09191422 + H 5 4 3 1.082740289812 119.36897576 179.96731532 + C 4 3 2 1.496066656383 122.89048634 180.07861235 + C 9 4 3 1.313619584192 126.86302191 0.00000000 + H 10 9 4 1.080275899770 123.14102618 0.09768962 + H 9 4 3 1.084321668128 114.14279057 180.10079883 + H 10 9 4 1.080990291259 121.25964141 179.92698266 + C 1 2 3 1.496163932122 122.94830891 180.07328786 + H 14 1 2 1.084689786291 114.15378755 180.51201179 + C 14 1 2 1.313782551518 126.88276469 0.54728043 + H 16 14 1 1.080709501171 123.13252103 359.95637894 + H 16 14 1 1.081141395730 121.27088899 180.14911367 + C 5 4 3 1.382504356354 121.07309262 0.00000000 + H 19 5 4 1.082599899572 119.55378731 179.99052632 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639009265984 0.00000000 0.00000000 + C 2 1 0 2.610348454228 121.07120685 0.00000000 + C 3 2 1 2.638810110517 121.06140523 359.90281487 + C 4 3 2 2.635891306562 117.86257026 0.06445016 + H 2 1 3 2.043949060611 119.93367778 180.00744557 + H 3 2 1 2.042732841147 119.00089911 180.09191422 + H 5 4 3 2.046082621906 119.36897576 179.96731532 + C 4 3 2 2.827156258655 122.89048634 180.07861235 + C 9 4 3 2.482381258278 126.86302191 0.00000000 + H 10 9 4 2.041425599640 123.14102618 0.09768962 + H 9 4 3 2.049070993838 114.14279057 180.10079883 + H 10 9 4 2.042775603908 121.25964141 179.92698266 + C 1 2 3 2.827340083161 122.94830891 180.07328786 + H 14 1 2 2.049766636351 114.15378755 180.51201179 + C 14 1 2 2.482689221893 126.88276469 0.54728043 + H 16 14 1 2.042244987539 123.13252103 359.95637894 + H 16 14 1 2.043061149975 121.27088899 180.14911367 + C 5 4 3 2.612554612461 121.07309262 0.00000000 + H 19 5 4 2.045817322802 119.55378731 179.99052632 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77793894 -379.7779389398 0.000364 0.000364 0.000833 0.000062 + *** Restarting incremental Fock matrix formation *** + 1 -379.77794554 -0.0000066020 0.000175 0.000204 0.000502 0.000035 + 2 -379.77794722 -0.0000016760 0.000079 0.000148 0.000289 0.000020 + 3 -379.77794750 -0.0000002827 0.000013 0.000019 0.000035 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77794751 Eh -10334.28334 eV + Last Energy change ... -6.1075e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6269e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 2 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777947506549 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000140702 0.000053818 -0.000069356 + 2 C : 0.000135754 0.000238120 -0.000012189 + 3 C : -0.000571001 0.000193038 0.000061996 + 4 C : 0.000201180 -0.000038871 -0.000135033 + 5 C : -0.000059721 -0.000080686 0.000160618 + 6 H : -0.000084393 -0.000147043 0.000168973 + 7 H : 0.000309011 -0.000087782 -0.000158232 + 8 H : 0.000062984 0.000094432 -0.000137639 + 9 C : 0.000165945 0.000105541 0.000181353 + 10 C : -0.000328392 -0.000044130 -0.000058006 + 11 H : 0.000087940 0.000054963 -0.000034886 + 12 H : -0.000090619 -0.000122648 -0.000034424 + 13 H : 0.000110365 -0.000132697 0.000077428 + 14 C : -0.000033872 0.000213298 0.000028444 + 15 H : 0.000148616 -0.000058790 -0.000200306 + 16 C : -0.000168140 -0.000245683 -0.000252996 + 17 H : -0.000141097 0.000051617 0.000250974 + 18 H : 0.000126118 0.000017165 0.000113115 + 19 C : -0.000041337 -0.000045659 0.000081676 + 20 H : 0.000029957 -0.000018003 -0.000031511 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0011971988 +RMS gradient ... 0.0001545577 +MAX gradient ... 0.0005710007 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.892 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.743 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777947507 Eh +Current gradient norm .... 0.001197199 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999953721 +Lowest eigenvalues of augmented Hessian: + -0.000003763 0.009366400 0.011538735 0.011741364 0.012489633 +Length of the computed step .... 0.009621034 +The final length of the internal step .... 0.009621034 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0010141460 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010870199 RMS(Int)= 1.9864368886 + Iter 1: RMS(Cart)= 0.0000024387 RMS(Int)= 0.0000013657 + Iter 2: RMS(Cart)= 0.0000000073 RMS(Int)= 0.0000000053 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000212434 RMS(Int)= 0.0000834876 + Iter 1: RMS(Cart)= 0.0000116954 RMS(Int)= 0.0000459634 + Iter 2: RMS(Cart)= 0.0000064388 RMS(Int)= 0.0000253048 + Iter 3: RMS(Cart)= 0.0000035448 RMS(Int)= 0.0000139314 + Iter 4: RMS(Cart)= 0.0000019516 RMS(Int)= 0.0000076698 + Iter 5: RMS(Cart)= 0.0000010744 RMS(Int)= 0.0000042226 + Iter 6: RMS(Cart)= 0.0000005915 RMS(Int)= 0.0000023247 + Iter 7: RMS(Cart)= 0.0000003257 RMS(Int)= 0.0000012798 + Iter 8: RMS(Cart)= 0.0000001793 RMS(Int)= 0.0000007046 + Iter 9: RMS(Cart)= 0.0000000987 RMS(Int)= 0.0000003879 + Iter 10: RMS(Cart)= 0.0000000543 RMS(Int)= 0.0000002136 + Iter 11: RMS(Cart)= 0.0000000299 RMS(Int)= 0.0000001176 + Iter 12: RMS(Cart)= 0.0000000165 RMS(Int)= 0.0000000647 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000011774 0.0000050000 YES + RMS gradient 0.0000949995 0.0001000000 YES + MAX gradient 0.0003329640 0.0003000000 NO + RMS step 0.0010141460 0.0020000000 YES + MAX step 0.0040654577 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.03 + Max(Dihed) 0.23 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 0.000115 -0.0001 1.3964 + 2. B(C 2,C 1) 1.3813 -0.000047 0.0001 1.3814 + 3. B(C 3,C 2) 1.3964 -0.000052 -0.0001 1.3963 + 4. B(C 4,C 3) 1.3949 -0.000030 0.0001 1.3950 + 5. B(H 5,C 1) 1.0816 0.000237 -0.0004 1.0813 + 6. B(H 6,C 2) 1.0810 -0.000333 0.0000 1.0810 + 7. B(H 7,C 4) 1.0827 0.000175 -0.0001 1.0826 + 8. B(C 8,C 3) 1.4961 -0.000132 0.0002 1.4962 + 9. B(C 9,C 8) 1.3136 -0.000000 -0.0000 1.3136 + 10. B(H 10,C 9) 1.0803 -0.000097 0.0000 1.0803 + 11. B(H 11,C 8) 1.0843 -0.000082 -0.0001 1.0842 + 12. B(H 12,C 9) 1.0810 -0.000143 0.0001 1.0811 + 13. B(C 13,C 0) 1.4962 0.000015 0.0000 1.4962 + 14. B(H 14,C 13) 1.0847 0.000255 -0.0002 1.0845 + 15. B(C 15,C 13) 1.3138 0.000265 -0.0001 1.3137 + 16. B(H 16,C 15) 1.0807 0.000286 -0.0003 1.0805 + 17. B(H 17,C 15) 1.0811 -0.000004 0.0000 1.0812 + 18. B(C 18,C 0) 1.3949 -0.000063 0.0001 1.3950 + 19. B(C 18,C 4) 1.3825 0.000002 0.0000 1.3825 + 20. B(H 19,C 18) 1.0826 0.000047 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.20 -0.000017 -0.00 119.20 + 22. A(C 1,C 0,C 18) 117.85 0.000034 -0.01 117.84 + 23. A(C 1,C 0,C 13) 122.95 -0.000017 0.00 122.95 + 24. A(C 0,C 1,C 2) 121.07 -0.000018 -0.00 121.07 + 25. A(C 0,C 1,H 5) 119.93 -0.000010 0.00 119.94 + 26. A(C 2,C 1,H 5) 119.00 0.000028 -0.00 118.99 + 27. A(C 1,C 2,H 6) 119.00 0.000067 -0.01 119.00 + 28. A(C 1,C 2,C 3) 121.06 -0.000063 -0.01 121.06 + 29. A(C 3,C 2,H 6) 119.94 -0.000004 -0.00 119.94 + 30. A(C 2,C 3,C 8) 122.89 -0.000311 0.02 122.91 + 31. A(C 4,C 3,C 8) 119.25 0.000198 -0.01 119.23 + 32. A(C 2,C 3,C 4) 117.86 0.000112 -0.01 117.85 + 33. A(C 3,C 4,H 7) 119.37 0.000029 0.00 119.37 + 34. A(H 7,C 4,C 18) 119.56 0.000018 0.00 119.56 + 35. A(C 3,C 4,C 18) 121.07 -0.000047 -0.00 121.07 + 36. A(C 3,C 8,C 9) 126.86 -0.000123 -0.01 126.85 + 37. A(C 3,C 8,H 11) 114.14 -0.000026 0.02 114.16 + 38. A(C 9,C 8,H 11) 118.99 0.000150 -0.01 118.98 + 39. A(H 10,C 9,H 12) 115.60 0.000002 -0.01 115.59 + 40. A(C 8,C 9,H 10) 123.14 0.000028 -0.03 123.11 + 41. A(C 8,C 9,H 12) 121.26 -0.000030 0.00 121.26 + 42. A(C 0,C 13,H 14) 114.15 -0.000010 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 -0.000011 0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 0.000021 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000017 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000006 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000011 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.08 -0.000020 -0.00 121.08 + 49. A(C 0,C 18,H 19) 119.36 0.000011 -0.00 119.36 + 50. A(C 4,C 18,H 19) 119.55 0.000009 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.93 0.000040 -0.11 -180.03 + 52. D(C 2,C 1,C 0,C 18) 0.07 0.000037 -0.07 0.01 + 53. D(H 5,C 1,C 0,C 13) 0.08 0.000031 -0.05 0.03 + 54. D(H 5,C 1,C 0,C 18) -179.92 0.000028 -0.02 -179.93 + 55. D(C 3,C 2,C 1,H 5) 179.90 -0.000053 0.09 179.98 + 56. D(C 3,C 2,C 1,C 0) -0.10 -0.000062 0.14 0.04 + 57. D(H 6,C 2,C 1,H 5) 0.08 0.000057 -0.08 0.00 + 58. D(H 6,C 2,C 1,C 0) -179.91 0.000048 -0.03 -179.94 + 59. D(C 4,C 3,C 2,H 6) 179.87 -0.000062 0.08 179.95 + 60. D(C 4,C 3,C 2,C 1) 0.06 0.000049 -0.11 -0.04 + 61. D(C 8,C 3,C 2,H 6) -0.11 -0.000060 0.08 -0.04 + 62. D(C 8,C 3,C 2,C 1) -179.92 0.000051 -0.11 -180.03 + 63. D(H 7,C 4,C 3,C 2) 179.97 -0.000025 0.08 180.05 + 64. D(H 7,C 4,C 3,C 8) -0.05 -0.000027 0.11 0.06 + 65. D(C 18,C 4,C 3,C 2) -0.01 -0.000013 0.02 0.01 + 66. D(C 18,C 4,C 3,C 8) 179.97 -0.000015 0.05 180.02 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.000022 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.99 -0.000020 -0.01 -179.99 + 69. D(H 11,C 8,C 3,C 2) -179.90 0.000031 -0.06 -179.95 + 70. D(H 11,C 8,C 3,C 4) 0.12 0.000033 -0.06 0.05 + 71. D(H 10,C 9,C 8,C 3) 0.10 0.000070 -0.14 -0.04 + 72. D(H 10,C 9,C 8,H 11) 179.99 0.000014 -0.05 179.94 + 73. D(H 12,C 9,C 8,C 3) 179.93 -0.000080 0.08 180.00 + 74. D(H 12,C 9,C 8,H 11) -0.18 -0.000135 0.16 -0.02 + 75. D(H 14,C 13,C 0,C 1) -179.49 0.000017 -0.03 -179.52 + 76. D(H 14,C 13,C 0,C 18) 0.51 0.000021 -0.07 0.44 + 77. D(C 15,C 13,C 0,C 1) 0.55 -0.000002 -0.03 0.52 + 78. D(C 15,C 13,C 0,C 18) -179.45 0.000001 -0.07 -179.53 + 79. D(H 16,C 15,C 13,C 0) -0.04 -0.000041 0.00 -0.04 + 80. D(H 16,C 15,C 13,H 14) 179.99 -0.000062 0.01 180.00 + 81. D(H 17,C 15,C 13,C 0) -179.85 0.000159 -0.23 -180.08 + 82. D(H 17,C 15,C 13,H 14) 0.19 0.000138 -0.23 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.02 -0.000000 -0.01 -0.03 + 84. D(H 19,C 18,C 4,C 3) 179.99 -0.000009 0.05 180.04 + 85. D(H 19,C 18,C 0,C 1) 179.98 -0.000002 -0.03 179.95 + 86. D(H 19,C 18,C 0,C 13) -0.02 -0.000006 0.01 -0.01 + 87. D(C 0,C 18,C 4,C 3) -0.01 -0.000011 0.03 0.02 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000004 0.03 180.01 + 89. D(C 0,C 18,C 4,H 7) -179.99 0.000001 -0.04 -180.02 + 90. D(H 19,C 18,C 4,H 7) 0.01 0.000003 -0.01 -0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 49 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.356028 -1.370974 -0.243353 + C -0.495941 -0.778804 0.691273 + C -0.674292 0.590614 0.726393 + C -0.008958 1.427161 -0.172089 + C 0.842251 0.835551 -1.105602 + H -1.027681 -1.394964 1.403106 + H -1.341287 1.013448 1.464580 + H 1.371178 1.461265 -1.813224 + C -0.172108 2.914472 -0.171438 + C -0.928743 3.623696 0.634805 + H -1.536431 3.184576 1.412554 + H 0.410285 3.425164 -0.930125 + H -0.979137 4.700633 0.554550 + C 0.580791 -2.848271 -0.318386 + H 1.276794 -3.152518 -1.092392 + C 0.030404 -3.769084 0.439894 + H -0.670896 -3.541886 1.229787 + H 0.258320 -4.817276 0.304792 + C 1.021152 -0.534901 -1.140317 + H 1.688270 -0.967904 -1.874809 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.672795 -2.590765 -0.459870 + 1 C 6.0000 0 12.011 -0.937192 -1.471727 1.306316 + 2 C 6.0000 0 12.011 -1.274228 1.116099 1.372684 + 3 C 6.0000 0 12.011 -0.016928 2.696944 -0.325201 + 4 C 6.0000 0 12.011 1.591624 1.578963 -2.089285 + 5 H 1.0000 0 1.008 -1.942037 -2.636101 2.651486 + 6 H 1.0000 0 1.008 -2.534666 1.915140 2.767656 + 7 H 1.0000 0 1.008 2.591150 2.761391 -3.426496 + 8 C 6.0000 0 12.011 -0.325238 5.507553 -0.323971 + 9 C 6.0000 0 12.011 -1.755070 6.847794 1.199608 + 10 H 1.0000 0 1.008 -2.903433 6.017977 2.669340 + 11 H 1.0000 0 1.008 0.775327 6.472622 -1.757681 + 12 H 1.0000 0 1.008 -1.850301 8.882909 1.047948 + 13 C 6.0000 0 12.011 1.097536 -5.382452 -0.601662 + 14 H 1.0000 0 1.008 2.412792 -5.957395 -2.064323 + 15 C 6.0000 0 12.011 0.057456 -7.122536 0.831279 + 16 H 1.0000 0 1.008 -1.267809 -6.693195 2.323962 + 17 H 1.0000 0 1.008 0.488155 -9.103332 0.575973 + 18 C 6.0000 0 12.011 1.929698 -1.010817 -2.154888 + 19 H 1.0000 0 1.008 3.190369 -1.829073 -3.542875 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396438196374 0.00000000 0.00000000 + C 2 1 0 1.381430220060 121.07459090 0.00000000 + C 3 2 1 1.396334885921 121.06542590 0.03574259 + C 4 3 2 1.394993217980 117.85686032 359.95692233 + H 2 1 3 1.081253049431 119.93435133 180.05668182 + H 3 2 1 1.081014302396 118.99710944 180.04770989 + H 5 4 3 1.082593911079 119.36752443 180.06011529 + C 4 3 2 1.496232083528 122.90812569 179.96516211 + C 9 4 3 1.313591956963 126.85328617 0.00000000 + H 10 9 4 1.080279639847 123.12281242 359.97116628 + H 9 4 3 1.084248599039 114.16258271 180.03601603 + H 10 9 4 1.081098226892 121.27331334 180.01204351 + C 1 2 3 1.496179861137 122.95103035 179.96322521 + H 14 1 2 1.084469276293 114.15546090 180.47698274 + C 14 1 2 1.313700626153 126.88420108 0.51605435 + H 16 14 1 1.080450271454 123.12935697 359.95903785 + H 16 14 1 1.081159123378 121.27258631 179.91676453 + C 5 4 3 1.382516147472 121.07489690 0.00000000 + H 19 5 4 1.082596654338 119.55462627 180.04314642 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638885754094 0.00000000 0.00000000 + C 2 1 0 2.610524789037 121.07459090 0.00000000 + C 3 2 1 2.638690525630 121.06542590 0.03574259 + C 4 3 2 2.636155140660 117.85686032 359.95692233 + H 2 1 3 2.043272144892 119.93435133 180.05668182 + H 3 2 1 2.042820978380 118.99710944 180.04770989 + H 5 4 3 2.045806006190 119.36752443 180.06011529 + C 4 3 2 2.827468870653 122.90812569 179.96516211 + C 9 4 3 2.482329050382 126.85328617 0.00000000 + H 10 9 4 2.041432667362 123.12281242 359.97116628 + H 9 4 3 2.048932913272 114.16258271 180.03601603 + H 10 9 4 2.042979572693 121.27331334 180.01204351 + C 1 2 3 2.827370184636 122.95103035 179.96322521 + H 14 1 2 2.049349932846 114.15546090 180.47698274 + C 14 1 2 2.482534405390 126.88420108 0.51605435 + H 16 14 1 2.041755114369 123.12935697 359.95903785 + H 16 14 1 2.043094650374 121.27258631 179.91676453 + C 5 4 3 2.612576894445 121.07489690 0.00000000 + H 19 5 4 2.045811190199 119.55462627 180.04314642 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77794623 -379.7779462254 0.000229 0.000229 0.000523 0.000039 + *** Restarting incremental Fock matrix formation *** + 1 -379.77794840 -0.0000021791 0.000093 0.000106 0.000325 0.000022 + 2 -379.77794896 -0.0000005519 0.000038 0.000075 0.000202 0.000012 + 3 -379.77794905 -0.0000000895 0.000005 0.000011 0.000014 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77794905 Eh -10334.28338 eV + Last Energy change ... -1.7224e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0438e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 2 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777949047620 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000002809 -0.000013829 -0.000100215 + 2 C : -0.000137480 -0.000010123 0.000077762 + 3 C : -0.000218437 0.000221779 0.000286251 + 4 C : 0.000045698 -0.000098033 -0.000039907 + 5 C : -0.000017039 0.000021905 -0.000043173 + 6 H : 0.000065494 0.000042776 -0.000062014 + 7 H : 0.000211686 -0.000077002 -0.000194477 + 8 H : 0.000054311 0.000022342 -0.000000442 + 9 C : 0.000034769 0.000202914 -0.000021837 + 10 C : -0.000017797 -0.000076613 0.000116548 + 11 H : 0.000023473 0.000016590 -0.000109070 + 12 H : -0.000111164 -0.000097851 0.000059212 + 13 H : 0.000005019 -0.000038469 -0.000000182 + 14 C : 0.000030645 0.000072947 -0.000021040 + 15 H : 0.000073966 -0.000008558 -0.000003917 + 16 C : 0.000006099 -0.000076708 0.000061668 + 17 H : -0.000008557 0.000005246 0.000048782 + 18 H : -0.000048975 -0.000022743 -0.000039917 + 19 C : -0.000032474 -0.000071034 -0.000000376 + 20 H : 0.000043572 -0.000015535 -0.000013655 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0006868277 +RMS gradient ... 0.0000886691 +MAX gradient ... 0.0002862507 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.904 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.755 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777949048 Eh +Current gradient norm .... 0.000686828 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999981156 +Lowest eigenvalues of augmented Hessian: + -0.000001341 0.009177498 0.011538623 0.011757063 0.012460514 +Length of the computed step .... 0.006139117 +The final length of the internal step .... 0.006139117 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0006471197 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008988166 RMS(Int)= 2.2939301858 + Iter 1: RMS(Cart)= 0.0000006645 RMS(Int)= 0.0000003794 + Iter 2: RMS(Cart)= 0.0000000008 RMS(Int)= 0.0000000005 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000022053 RMS(Int)= 0.0000086654 + Iter 1: RMS(Cart)= 0.0000012139 RMS(Int)= 0.0000047700 + Iter 2: RMS(Cart)= 0.0000006682 RMS(Int)= 0.0000026258 + Iter 3: RMS(Cart)= 0.0000003678 RMS(Int)= 0.0000014454 + Iter 4: RMS(Cart)= 0.0000002025 RMS(Int)= 0.0000007956 + Iter 5: RMS(Cart)= 0.0000001115 RMS(Int)= 0.0000004380 + Iter 6: RMS(Cart)= 0.0000000614 RMS(Int)= 0.0000002411 + Iter 7: RMS(Cart)= 0.0000000338 RMS(Int)= 0.0000001327 + Iter 8: RMS(Cart)= 0.0000000186 RMS(Int)= 0.0000000731 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000015411 0.0000050000 YES + RMS gradient 0.0000606001 0.0001000000 YES + MAX gradient 0.0002935325 0.0003000000 YES + RMS step 0.0006471197 0.0020000000 YES + MAX step 0.0019367761 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.02 + Max(Dihed) 0.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 0.000107 -0.0001 1.3963 + 2. B(C 2,C 1) 1.3814 0.000018 0.0000 1.3814 + 3. B(C 3,C 2) 1.3963 -0.000044 0.0001 1.3964 + 4. B(C 4,C 3) 1.3950 0.000065 -0.0001 1.3949 + 5. B(H 5,C 1) 1.0813 -0.000097 0.0000 1.0813 + 6. B(H 6,C 2) 1.0810 -0.000294 0.0005 1.0815 + 7. B(H 7,C 4) 1.0826 0.000040 -0.0001 1.0825 + 8. B(C 8,C 3) 1.4962 0.000014 -0.0000 1.4962 + 9. B(C 9,C 8) 1.3136 -0.000055 0.0000 1.3136 + 10. B(H 10,C 9) 1.0803 -0.000098 0.0002 1.0804 + 11. B(H 11,C 8) 1.0842 -0.000147 0.0003 1.0845 + 12. B(H 12,C 9) 1.0811 -0.000039 0.0001 1.0812 + 13. B(C 13,C 0) 1.4962 0.000035 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0845 0.000053 -0.0002 1.0843 + 15. B(C 15,C 13) 1.3137 0.000128 -0.0001 1.3136 + 16. B(H 16,C 15) 1.0805 0.000042 -0.0002 1.0803 + 17. B(H 17,C 15) 1.0812 0.000017 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 0.000012 0.0000 1.3950 + 19. B(C 18,C 4) 1.3825 0.000079 -0.0000 1.3825 + 20. B(H 19,C 18) 1.0826 0.000042 -0.0001 1.0825 + 21. A(C 13,C 0,C 18) 119.20 -0.000008 0.00 119.21 + 22. A(C 1,C 0,C 18) 117.85 0.000011 -0.00 117.84 + 23. A(C 1,C 0,C 13) 122.95 -0.000003 0.00 122.95 + 24. A(C 0,C 1,C 2) 121.07 0.000008 0.00 121.08 + 25. A(C 0,C 1,H 5) 119.93 -0.000021 0.00 119.94 + 26. A(C 2,C 1,H 5) 118.99 0.000013 -0.00 118.99 + 27. A(C 1,C 2,H 6) 119.00 0.000057 -0.01 118.99 + 28. A(C 1,C 2,C 3) 121.07 -0.000036 0.01 121.08 + 29. A(C 3,C 2,H 6) 119.94 -0.000021 0.00 119.94 + 30. A(C 2,C 3,C 8) 122.91 -0.000236 0.01 122.92 + 31. A(C 4,C 3,C 8) 119.24 0.000161 -0.02 119.21 + 32. A(C 2,C 3,C 4) 117.86 0.000075 -0.00 117.86 + 33. A(C 3,C 4,H 7) 119.37 0.000025 -0.00 119.36 + 34. A(H 7,C 4,C 18) 119.56 0.000015 -0.00 119.55 + 35. A(C 3,C 4,C 18) 121.07 -0.000040 0.00 121.08 + 36. A(C 3,C 8,C 9) 126.85 -0.000141 -0.00 126.85 + 37. A(C 3,C 8,H 11) 114.16 0.000043 0.00 114.16 + 38. A(C 9,C 8,H 11) 118.98 0.000098 0.00 118.99 + 39. A(H 10,C 9,H 12) 115.60 0.000017 -0.01 115.59 + 40. A(C 8,C 9,H 10) 123.12 -0.000026 -0.00 123.12 + 41. A(C 8,C 9,H 12) 121.27 0.000008 -0.00 121.27 + 42. A(C 0,C 13,H 14) 114.16 -0.000008 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 0.000012 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 -0.000004 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000004 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 0.000004 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000008 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.08 -0.000018 0.00 121.08 + 49. A(C 0,C 18,H 19) 119.36 0.000009 0.00 119.36 + 50. A(C 4,C 18,H 19) 119.55 0.000010 -0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) 179.96 -0.000031 0.07 180.03 + 52. D(C 2,C 1,C 0,C 18) 0.00 -0.000011 0.01 0.01 + 53. D(H 5,C 1,C 0,C 13) 0.02 -0.000003 -0.00 0.02 + 54. D(H 5,C 1,C 0,C 18) -179.94 0.000017 -0.06 -180.00 + 55. D(C 3,C 2,C 1,H 5) 179.98 -0.000006 0.02 180.00 + 56. D(C 3,C 2,C 1,C 0) 0.04 0.000022 -0.04 -0.01 + 57. D(H 6,C 2,C 1,H 5) -0.01 -0.000004 0.02 0.01 + 58. D(H 6,C 2,C 1,C 0) -179.95 0.000023 -0.04 -179.99 + 59. D(C 4,C 3,C 2,H 6) 179.94 -0.000020 0.04 179.98 + 60. D(C 4,C 3,C 2,C 1) -0.04 -0.000018 0.04 0.00 + 61. D(C 8,C 3,C 2,H 6) -0.05 -0.000015 0.02 -0.03 + 62. D(C 8,C 3,C 2,C 1) 179.97 -0.000014 0.02 179.99 + 63. D(H 7,C 4,C 3,C 2) -179.94 0.000029 -0.08 -180.02 + 64. D(H 7,C 4,C 3,C 8) 0.05 0.000026 -0.04 0.02 + 65. D(C 18,C 4,C 3,C 2) 0.01 0.000004 -0.01 0.00 + 66. D(C 18,C 4,C 3,C 8) -179.99 0.000001 0.03 -179.96 + 67. D(C 9,C 8,C 3,C 2) 0.00 -0.000010 0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.99 -0.000006 -0.04 -180.03 + 69. D(H 11,C 8,C 3,C 2) -179.96 0.000014 -0.05 -180.02 + 70. D(H 11,C 8,C 3,C 4) 0.04 0.000018 -0.09 -0.05 + 71. D(H 10,C 9,C 8,C 3) -0.03 -0.000031 -0.02 -0.05 + 72. D(H 10,C 9,C 8,H 11) 179.93 -0.000056 0.04 179.97 + 73. D(H 12,C 9,C 8,C 3) -179.99 0.000012 -0.01 -180.00 + 74. D(H 12,C 9,C 8,H 11) -0.03 -0.000013 0.04 0.02 + 75. D(H 14,C 13,C 0,C 1) -179.52 0.000019 -0.10 -179.62 + 76. D(H 14,C 13,C 0,C 18) 0.44 -0.000001 -0.04 0.40 + 77. D(C 15,C 13,C 0,C 1) 0.52 0.000020 -0.09 0.43 + 78. D(C 15,C 13,C 0,C 18) -179.52 0.000000 -0.03 -179.55 + 79. D(H 16,C 15,C 13,C 0) -0.04 -0.000023 0.10 0.05 + 80. D(H 16,C 15,C 13,H 14) 180.00 -0.000021 0.10 180.10 + 81. D(H 17,C 15,C 13,C 0) 179.92 -0.000057 0.10 180.02 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000056 0.11 0.07 + 83. D(C 4,C 18,C 0,C 1) -0.03 -0.000002 0.01 -0.02 + 84. D(H 19,C 18,C 4,C 3) -179.96 0.000023 -0.06 -180.01 + 85. D(H 19,C 18,C 0,C 1) 179.95 -0.000020 0.06 180.01 + 86. D(H 19,C 18,C 0,C 13) -0.01 -0.000001 0.00 -0.01 + 87. D(C 0,C 18,C 4,C 3) 0.02 0.000006 -0.01 0.01 + 88. D(C 4,C 18,C 0,C 13) -179.99 0.000016 -0.05 -180.04 + 89. D(C 0,C 18,C 4,H 7) 179.98 -0.000019 0.05 180.03 + 90. D(H 19,C 18,C 4,H 7) -0.00 -0.000002 0.01 0.01 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 49 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.356452 -1.370981 -0.242889 + C -0.495474 -0.778935 0.691731 + C -0.674246 0.590434 0.726629 + C -0.008657 1.427178 -0.171598 + C 0.842466 0.835627 -1.105126 + H -1.027782 -1.395180 1.403101 + H -1.342096 1.013244 1.464799 + H 1.370548 1.461231 -1.813286 + C -0.171805 2.914439 -0.171408 + C -0.928878 3.623786 0.634359 + H -1.537294 3.184740 1.411807 + H 0.411830 3.425186 -0.929535 + H -0.979161 4.700851 0.554028 + C 0.580495 -2.848327 -0.318681 + H 1.275205 -3.152581 -1.093576 + C 0.030695 -3.769051 0.439890 + H -0.670562 -3.541954 1.229587 + H 0.259252 -4.817149 0.305255 + C 1.021330 -0.534797 -1.139987 + H 1.687682 -0.967760 -1.875101 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.673598 -2.590778 -0.458994 + 1 C 6.0000 0 12.011 -0.936310 -1.471974 1.307182 + 2 C 6.0000 0 12.011 -1.274140 1.115759 1.373131 + 3 C 6.0000 0 12.011 -0.016359 2.696976 -0.324273 + 4 C 6.0000 0 12.011 1.592029 1.579106 -2.088386 + 5 H 1.0000 0 1.008 -1.942227 -2.636508 2.651476 + 6 H 1.0000 0 1.008 -2.536193 1.914754 2.768069 + 7 H 1.0000 0 1.008 2.589960 2.761326 -3.426613 + 8 C 6.0000 0 12.011 -0.324665 5.507491 -0.323914 + 9 C 6.0000 0 12.011 -1.755325 6.847963 1.198765 + 10 H 1.0000 0 1.008 -2.905065 6.018286 2.667929 + 11 H 1.0000 0 1.008 0.778245 6.472663 -1.756566 + 12 H 1.0000 0 1.008 -1.850346 8.883320 1.046962 + 13 C 6.0000 0 12.011 1.096976 -5.382558 -0.602219 + 14 H 1.0000 0 1.008 2.409788 -5.957515 -2.066560 + 15 C 6.0000 0 12.011 0.058006 -7.122474 0.831272 + 16 H 1.0000 0 1.008 -1.267179 -6.693322 2.323583 + 17 H 1.0000 0 1.008 0.489916 -9.103093 0.576848 + 18 C 6.0000 0 12.011 1.930034 -1.010620 -2.154263 + 19 H 1.0000 0 1.008 3.189257 -1.828800 -3.543427 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396356443512 0.00000000 0.00000000 + C 2 1 0 1.381430325239 121.07466195 0.00000000 + C 3 2 1 1.396410252130 121.06743416 0.00000000 + C 4 3 2 1.394925537372 117.85228998 0.00000000 + H 2 1 3 1.081275312158 119.93780754 179.98814374 + H 3 2 1 1.081520231733 118.99165038 180.00563284 + H 5 4 3 1.082470329992 119.36625502 179.98225798 + C 4 3 2 1.496182569185 122.92776827 179.97344719 + C 9 4 3 1.313617859027 126.84822228 0.00000000 + H 10 9 4 1.080443389026 123.12622972 359.94830220 + H 9 4 3 1.084549893584 114.16418464 179.98068835 + H 10 9 4 1.081225978872 121.27501133 179.99876583 + C 1 2 3 1.496158594956 122.95148766 180.03328497 + H 14 1 2 1.084277044763 114.15611172 180.37983151 + C 14 1 2 1.313560798218 126.88372892 0.42623454 + H 16 14 1 1.080257668001 123.12834223 0.05467815 + H 16 14 1 1.081145376921 121.27278243 180.01991451 + C 5 4 3 1.382486668089 121.07703845 0.00000000 + H 19 5 4 1.082531535889 119.55285950 179.98673175 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638731263573 0.00000000 0.00000000 + C 2 1 0 2.610524987795 121.07466195 0.00000000 + C 3 2 1 2.638832947126 121.06743416 0.00000000 + C 4 3 2 2.636027242846 117.85228998 0.00000000 + H 2 1 3 2.043314215348 119.93780754 179.98814374 + H 3 2 1 2.043777046271 118.99165038 180.00563284 + H 5 4 3 2.045572471781 119.36625502 179.98225798 + C 4 3 2 2.827375302106 122.92776827 179.97344719 + C 9 4 3 2.482377998188 126.84822228 0.00000000 + H 10 9 4 2.041742108464 123.12622972 359.94830220 + H 9 4 3 2.049502277446 114.16418464 179.98068835 + H 10 9 4 2.043220988950 121.27501133 179.99876583 + C 1 2 3 2.827329997379 122.95148766 180.03328497 + H 14 1 2 2.048986667899 114.15611172 180.37983151 + C 14 1 2 2.482270168888 126.88372892 0.42623454 + H 16 14 1 2.041391146590 123.12834223 0.05467815 + H 16 14 1 2.043068673336 121.27278243 180.01991451 + C 5 4 3 2.612521186485 121.07703845 0.00000000 + H 19 5 4 2.045688134164 119.55285950 179.98673175 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.2513913020 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.777948117828 Eh + Energy Change : -379.777948117828 Eh + MAX-DP : 0.000395997419 + RMS-DP : 0.000022472534 + Orbital gradient : 0.000157072033 + Orbital Rotation : 0.000157072033 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.777949030138 Eh + Energy Change : -0.000000912311 Eh + MAX-DP : 0.000228105239 + RMS-DP : 0.000012954120 + Orbital gradient : 0.000081715903 + Orbital Rotation : 0.000101756734 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.777949279753 Eh + Energy Change : -0.000000249614 Eh + MAX-DP : 0.000137025419 + RMS-DP : 0.000008000656 + Orbital gradient : 0.000036500642 + Orbital Rotation : 0.000074961863 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.777949326009 Eh + Energy Change : -0.000000046256 Eh + MAX-DP : 0.000015943242 + RMS-DP : 0.000000929438 + Orbital gradient : 0.000006106402 + Orbital Rotation : 0.000007136967 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77794933 Eh -10334.28339 eV + +Components: +Nuclear Repulsion : 452.25139130 Eh 12306.38600 eV +Electronic Energy : -832.02934063 Eh -22640.66939 eV +One Electron Energy: -1412.41046629 Eh -38433.64272 eV +Two Electron Energy: 580.38112566 Eh 15792.97333 eV + +Virial components: +Potential Energy : -756.57765370 Eh -20587.52461 eV +Kinetic Energy : 376.79970437 Eh 10253.24122 eV +Virial Ratio : 2.00790405 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.6080e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3474e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.9981e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.8380e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5975e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040922 -300.4388 + 1 2.0000 -11.040853 -300.4369 + 2 2.0000 -11.032380 -300.2063 + 3 2.0000 -11.032375 -300.2062 + 4 2.0000 -11.029126 -300.1178 + 5 2.0000 -11.028763 -300.1079 + 6 2.0000 -11.028410 -300.0983 + 7 2.0000 -11.028073 -300.0891 + 8 2.0000 -11.017952 -299.8137 + 9 2.0000 -11.017948 -299.8136 + 10 2.0000 -1.106629 -30.1129 + 11 2.0000 -1.031698 -28.0739 + 12 2.0000 -0.988672 -26.9031 + 13 2.0000 -0.960265 -26.1301 + 14 2.0000 -0.923522 -25.1303 + 15 2.0000 -0.799036 -21.7429 + 16 2.0000 -0.783290 -21.3144 + 17 2.0000 -0.722500 -19.6602 + 18 2.0000 -0.711633 -19.3645 + 19 2.0000 -0.645217 -17.5572 + 20 2.0000 -0.596413 -16.2292 + 21 2.0000 -0.595271 -16.1981 + 22 2.0000 -0.572608 -15.5815 + 23 2.0000 -0.538327 -14.6486 + 24 2.0000 -0.536724 -14.6050 + 25 2.0000 -0.525045 -14.2872 + 26 2.0000 -0.484272 -13.1777 + 27 2.0000 -0.477242 -12.9864 + 28 2.0000 -0.454165 -12.3585 + 29 2.0000 -0.422293 -11.4912 + 30 2.0000 -0.419942 -11.4272 + 31 2.0000 -0.386851 -10.5268 + 32 2.0000 -0.326882 -8.8949 + 33 2.0000 -0.285574 -7.7709 + 34 2.0000 -0.233241 -6.3468 + 35 0.0000 0.207043 5.6339 + 36 0.0000 0.272965 7.4278 + 37 0.0000 0.318780 8.6744 + 38 0.0000 0.405991 11.0476 + 39 0.0000 0.537491 14.6259 + 40 0.0000 0.564509 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-0.003848 + 8C 2s -0.068649 -0.017608 0.549780 0.474327 0.262952 0.002561 + 8C 1pz -0.225382 -0.256758 0.343691 0.503071 0.345705 -0.133866 + 8C 1px 0.141995 0.154218 -0.335106 -0.472927 -0.295497 0.151987 + 8C 1py 0.439809 0.569479 0.413987 0.445368 0.036727 -0.356888 + 9C 1s 0.002551 -0.002172 0.064140 0.071776 0.035879 -0.018753 + 9C 2s -0.018533 0.013167 -0.505976 -0.584704 -0.297753 0.166713 + 9C 1pz 0.202578 0.291227 0.439428 0.455042 0.163698 -0.207245 + 9C 1px -0.121324 -0.198952 -0.400948 -0.422246 -0.166568 0.176694 + 9C 1py -0.453529 -0.427828 0.277285 0.351691 0.260760 -0.017236 + 10H 1s -0.274964 -0.388355 -0.120637 -0.089655 0.028893 0.126519 + 11H 1s -0.281003 -0.373734 -0.030408 0.108387 0.171912 -0.001250 + 12H 1s 0.355864 0.317368 -0.005867 -0.033616 -0.072421 -0.044502 + 13C 1s -0.011362 0.005863 0.069059 -0.056879 0.032264 0.003803 + 13C 2s 0.067720 -0.019698 -0.549431 0.474943 -0.262732 -0.002151 + 13C 1pz 0.245142 -0.285510 -0.315623 0.473964 -0.339801 0.114350 + 13C 1px -0.249960 0.297014 0.215894 -0.342595 0.275802 -0.055370 + 13C 1py 0.375355 -0.494939 0.505325 -0.577908 0.129387 -0.391179 + 14H 1s 0.281104 -0.374969 0.032728 0.108051 -0.171991 0.001230 + 15C 1s -0.002553 -0.002487 -0.064057 0.071847 -0.035885 0.018836 + 15C 2s 0.018522 0.015659 0.505349 -0.585295 0.297827 -0.167415 + 15C 1pz -0.223081 0.307973 -0.420460 0.431266 -0.148023 0.204009 + 15C 1px 0.233607 -0.301434 0.317554 -0.318415 0.094256 -0.166937 + 15C 1py -0.395679 0.349709 0.391148 -0.471695 0.302962 -0.073152 + 16H 1s 0.274656 -0.388480 0.122408 -0.089758 -0.028870 -0.126565 + 17H 1s -0.355602 0.318377 0.004270 -0.033483 0.072419 0.044579 + 18C 1s 0.021221 -0.023403 -0.042563 0.030440 -0.030970 -0.048733 + 18C 2s -0.165008 0.177287 0.311419 -0.235126 0.233165 0.373357 + 18C 1pz 0.214265 0.191533 0.061126 -0.036520 0.416199 0.311019 + 18C 1px -0.122805 -0.150956 -0.108856 0.012595 -0.305800 -0.306016 + 18C 1py -0.531524 -0.093814 0.528206 0.164704 -0.410354 0.402989 + 19H 1s 0.045188 0.091382 0.100495 0.103681 0.120020 0.236409 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002783 + 1 C : -0.062823 + 2 C : -0.062758 + 3 C : 0.002790 + 4 C : -0.063488 + 5 H : 0.063174 + 6 H : 0.063148 + 7 H : 0.061395 + 8 C : -0.057016 + 9 C : -0.131592 + 10 H : 0.062317 + 11 H : 0.060769 + 12 H : 0.064459 + 13 C : -0.057064 + 14 H : 0.060796 + 15 C : -0.131646 + 16 H : 0.062329 + 17 H : 0.064482 + 18 C : -0.063428 + 19 H : 0.061375 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115833 s : 3.115833 + pz : 0.969704 p : 2.881385 + px : 0.975325 + py : 0.936356 + 1 C s : 3.124051 s : 3.124051 + pz : 0.985242 p : 2.938772 + px : 0.987893 + py : 0.965637 + 2 C s : 3.124101 s : 3.124101 + pz : 0.986194 p : 2.938657 + px : 0.992423 + py : 0.960040 + 3 C s : 3.115843 s : 3.115843 + pz : 0.969750 p : 2.881367 + px : 0.975667 + py : 0.935950 + 4 C s : 3.126028 s : 3.126028 + pz : 0.983490 p : 2.937460 + px : 0.987300 + py : 0.966669 + 5 H s : 0.936826 s : 0.936826 + 6 H s : 0.936852 s : 0.936852 + 7 H s : 0.938605 s : 0.938605 + 8 C s : 3.131769 s : 3.131769 + pz : 0.991088 p : 2.925248 + px : 0.991375 + py : 0.942785 + 9 C s : 3.140932 s : 3.140932 + pz : 0.996895 p : 2.990660 + px : 0.999643 + py : 0.994122 + 10 H s : 0.937683 s : 0.937683 + 11 H s : 0.939231 s : 0.939231 + 12 H s : 0.935541 s : 0.935541 + 13 C s : 3.131698 s : 3.131698 + pz : 0.991022 p : 2.925367 + px : 0.990781 + py : 0.943564 + 14 H s : 0.939204 s : 0.939204 + 15 C s : 3.140870 s : 3.140870 + pz : 0.997743 p : 2.990776 + px : 1.002221 + py : 0.990812 + 16 H s : 0.937671 s : 0.937671 + 17 H s : 0.935518 s : 0.935518 + 18 C s : 3.126069 s : 3.126069 + pz : 0.984423 p : 2.937359 + px : 0.991417 + py : 0.961519 + 19 H s : 0.938625 s : 0.938625 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0020 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0588 +B( 0-C , 5-H ) : -0.0512 B( 0-C , 13-C ) : 0.8090 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0085 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0338 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7902 B( 1-C , 6-H ) : -0.0533 +B( 1-C , 18-C ) : -0.0668 B( 2-C , 3-C ) : 1.0020 B( 2-C , 4-C ) : -0.0668 +B( 2-C , 5-H ) : -0.0533 B( 2-C , 6-H ) : 0.7902 B( 3-C , 4-C ) : 1.0085 +B( 3-C , 6-H ) : -0.0511 B( 3-C , 7-H ) : -0.0525 B( 3-C , 8-C ) : 0.8090 +B( 3-C , 11-H ) : -0.0529 B( 3-C , 18-C ) : -0.0589 B( 4-C , 7-H ) : 0.7896 +B( 4-C , 8-C ) : -0.0593 B( 4-C , 18-C ) : 1.0288 B( 4-C , 19-H ) : -0.0523 +B( 7-H , 18-C ) : -0.0523 B( 8-C , 9-C ) : 1.2069 B( 8-C , 10-H ) : -0.0501 +B( 8-C , 11-H ) : 0.7859 B( 8-C , 12-H ) : -0.0513 B( 9-C , 10-H ) : 0.7847 +B( 9-C , 11-H ) : -0.0589 B( 9-C , 12-H ) : 0.7887 B( 13-C , 14-H ) : 0.7860 +B( 13-C , 15-C ) : 1.2069 B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 +B( 13-C , 18-C ) : -0.0593 B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7848 +B( 15-C , 17-H ) : 0.7888 B( 18-C , 19-H ) : 0.7896 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.010169 + 1 C : -0.033702 + 2 C : -0.033666 + 3 C : 0.010180 + 4 C : -0.034554 + 5 H : 0.031458 + 6 H : 0.031452 + 7 H : 0.029669 + 8 C : -0.023173 + 9 C : -0.075384 + 10 H : 0.032763 + 11 H : 0.028920 + 12 H : 0.033813 + 13 C : -0.023199 + 14 H : 0.028928 + 15 C : -0.075419 + 16 H : 0.032759 + 17 H : 0.033829 + 18 C : -0.034497 + 19 H : 0.029654 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011650 s : 3.011650 + pz : 1.000300 p : 2.978181 + px : 0.996782 + py : 0.981099 + 1 C s : 3.006193 s : 3.006193 + pz : 1.008046 p : 3.027509 + px : 1.005878 + py : 1.013585 + 2 C s : 3.006263 s : 3.006263 + pz : 1.008204 p : 3.027403 + px : 1.007035 + py : 1.012164 + 3 C s : 3.011660 s : 3.011660 + pz : 1.000381 p : 2.978160 + px : 0.997172 + py : 0.980607 + 4 C s : 3.008196 s : 3.008196 + pz : 1.006577 p : 3.026358 + px : 1.005482 + py : 1.014298 + 5 H s : 0.968542 s : 0.968542 + 6 H s : 0.968548 s : 0.968548 + 7 H s : 0.970331 s : 0.970331 + 8 C s : 3.012988 s : 3.012988 + pz : 1.013828 p : 3.010185 + px : 1.009035 + py : 0.987322 + 9 C s : 3.007789 s : 3.007789 + pz : 1.021894 p : 3.067595 + px : 1.019523 + py : 1.026178 + 10 H s : 0.967237 s : 0.967237 + 11 H s : 0.971080 s : 0.971080 + 12 H s : 0.966187 s : 0.966187 + 13 C s : 3.012899 s : 3.012899 + pz : 1.012677 p : 3.010300 + px : 1.005211 + py : 0.992412 + 14 H s : 0.971072 s : 0.971072 + 15 C s : 3.007708 s : 3.007708 + pz : 1.021356 p : 3.067711 + px : 1.017807 + py : 1.028549 + 16 H s : 0.967241 s : 0.967241 + 17 H s : 0.966171 s : 0.966171 + 18 C s : 3.008243 s : 3.008243 + pz : 1.006696 p : 3.026254 + px : 1.006152 + py : 1.013407 + 19 H s : 0.970346 s : 0.970346 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3952 B( 0-C , 3-C ) : 0.1057 B( 0-C , 13-C ) : 1.0478 +B( 0-C , 18-C ) : 1.4044 B( 1-C , 2-C ) : 1.4707 B( 1-C , 4-C ) : 0.1058 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.3952 B( 2-C , 6-H ) : 0.9768 +B( 2-C , 18-C ) : 0.1059 B( 3-C , 4-C ) : 1.4045 B( 3-C , 8-C ) : 1.0478 +B( 4-C , 7-H ) : 0.9785 B( 4-C , 18-C ) : 1.4597 B( 8-C , 9-C ) : 1.9510 +B( 8-C , 11-H ) : 0.9759 B( 9-C , 10-H ) : 0.9812 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9510 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04092 -11.04085 -11.03238 -11.03238 -11.02913 -11.02876 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 52.7 47.1 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 50.0 49.3 + 2 C s 0.0 0.0 0.0 0.0 48.6 50.6 + 3 C s 47.1 52.7 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.6 0.0 + 8 C s 0.0 0.0 99.6 0.2 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.2 99.6 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.6 0.0 + + 6 7 8 9 10 11 + -11.02841 -11.02807 -11.01795 -11.01795 -1.10663 -1.03170 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 1 C s 0.6 0.0 0.0 0.0 12.0 1.9 + 1 C pz 0.0 0.0 0.0 0.0 0.7 0.4 + 1 C px 0.0 0.0 0.0 0.0 0.4 0.4 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.1 + 2 C s 0.6 0.0 0.0 0.0 12.0 1.9 + 2 C pz 0.0 0.0 0.0 0.0 0.8 0.3 + 2 C px 0.0 0.0 0.0 0.0 0.6 0.1 + 2 C py 0.0 0.0 0.0 0.0 0.2 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 4 C s 49.1 50.1 0.0 0.0 12.0 1.8 + 4 C pz 0.0 0.0 0.0 0.0 0.7 0.4 + 4 C px 0.0 0.0 0.0 0.0 0.4 0.4 + 4 C py 0.0 0.0 0.0 0.0 0.4 1.0 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 3.0 14.8 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.3 + 8 C px 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.1 + 9 C s 0.0 0.0 99.7 0.1 0.8 8.0 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.5 + 9 C px 0.0 0.0 0.0 0.0 0.1 0.5 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.6 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.8 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.3 +13 C px 0.0 0.0 0.0 0.0 0.0 0.2 +13 C py 0.0 0.0 0.0 0.0 0.5 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.1 99.7 0.8 8.0 +15 C pz 0.0 0.0 0.0 0.0 0.1 0.5 +15 C px 0.0 0.0 0.0 0.0 0.0 0.2 +15 C py 0.0 0.0 0.0 0.0 0.2 1.0 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 49.5 49.7 0.0 0.0 12.0 1.8 +18 C pz 0.0 0.0 0.0 0.0 0.8 0.3 +18 C px 0.0 0.0 0.0 0.0 0.6 0.1 +18 C py 0.0 0.0 0.0 0.0 0.2 1.4 +19 H s 0.0 0.0 0.0 0.0 1.3 0.4 + + 12 13 14 15 16 17 + -0.98867 -0.96027 -0.92352 -0.79904 -0.78329 -0.72250 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 10.2 6.3 0.1 0.0 + 0 C pz 0.0 3.5 0.0 0.0 6.8 0.7 + 0 C px 0.0 2.5 0.0 0.1 5.0 0.2 + 0 C py 3.4 0.0 1.1 2.6 0.1 4.7 + 1 C s 0.8 17.9 2.8 1.1 8.9 0.0 + 1 C pz 0.0 0.1 0.5 1.0 0.0 0.0 + 1 C px 0.0 0.2 0.5 1.0 0.1 0.0 + 1 C py 0.5 1.7 1.2 1.9 5.2 0.1 + 2 C s 0.8 17.9 2.9 1.1 8.9 0.0 + 2 C pz 0.0 0.1 0.5 0.8 0.0 0.0 + 2 C px 0.1 0.0 0.2 0.3 0.1 0.0 + 2 C py 0.5 1.9 1.7 2.7 5.1 0.0 + 3 C s 0.0 0.0 10.2 6.3 0.1 0.0 + 3 C pz 0.1 3.5 0.1 0.0 6.6 0.9 + 3 C px 0.2 2.3 0.1 0.0 4.2 1.0 + 3 C py 3.2 0.3 1.0 2.7 1.1 3.7 + 4 C s 3.0 15.0 4.0 2.4 4.4 4.4 + 4 C pz 0.0 0.1 0.6 1.3 0.0 0.0 + 4 C px 0.0 0.2 0.6 1.3 0.0 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0.0 0.3 2.4 2.9 + 8 C pz 0.9 2.2 0.2 0.6 1.0 0.1 + 8 C px 0.7 1.8 0.2 0.3 0.9 0.1 + 8 C py 0.3 0.9 0.3 1.1 1.2 0.0 + 9 C s 0.8 0.0 11.0 0.4 11.8 4.0 + 9 C pz 0.7 0.0 2.0 0.3 2.3 0.0 + 9 C px 0.5 0.0 1.5 0.1 1.8 0.0 + 9 C py 0.2 0.8 0.0 4.8 0.3 0.1 +10 H s 2.1 0.4 10.5 1.2 11.2 1.8 +11 H s 5.0 11.7 0.0 2.6 1.9 1.6 +12 H s 0.0 0.4 4.0 5.8 5.5 2.2 +13 C s 3.1 12.0 0.0 0.3 2.4 2.9 +13 C pz 1.4 2.0 0.2 0.6 0.8 0.1 +13 C px 1.0 1.1 0.1 0.6 0.4 0.1 +13 C py 0.1 1.8 0.4 0.7 1.9 0.0 +14 H s 7.1 11.6 0.0 2.7 1.9 1.6 +15 C s 0.6 0.0 10.9 0.4 12.0 4.0 +15 C pz 1.3 0.1 1.9 0.4 2.1 0.0 +15 C px 1.1 0.1 1.3 0.6 1.3 0.0 +15 C py 0.3 0.7 0.3 4.1 1.0 0.2 +16 H s 3.3 0.4 10.4 1.2 11.4 1.8 +17 H s 0.1 0.4 3.9 5.8 5.6 2.2 +18 C s 0.8 0.9 0.0 4.3 0.0 13.6 +18 C pz 0.9 0.0 0.0 3.0 0.0 0.5 +18 C px 0.6 0.0 0.1 2.6 0.0 0.5 +18 C py 0.3 2.7 0.7 1.7 0.0 0.5 +19 H s 0.0 1.7 0.4 14.1 0.0 10.2 + + 48 49 50 51 52 53 + 0.73297 0.76378 0.82631 0.87012 0.88011 0.90819 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 8.3 0.0 6.4 0.1 0.0 1.3 + 0 C pz 0.1 2.5 0.4 6.9 0.6 0.1 + 0 C px 0.1 1.9 0.0 5.6 0.4 0.1 + 0 C py 0.0 0.1 10.3 1.8 0.0 0.0 + 1 C s 4.5 9.6 0.1 5.4 0.6 6.9 + 1 C pz 0.1 0.0 2.9 1.1 6.1 0.1 + 1 C px 0.0 0.0 2.0 1.1 3.9 0.5 + 1 C py 2.6 0.0 0.1 2.2 1.2 15.9 + 2 C s 4.5 9.5 0.1 5.4 0.6 6.9 + 2 C pz 0.2 0.0 3.0 1.0 6.3 0.0 + 2 C px 0.3 0.0 2.1 0.4 4.7 0.1 + 2 C py 2.2 0.0 0.0 3.1 0.2 16.3 + 3 C s 8.3 0.0 6.4 0.1 0.0 1.3 + 3 C pz 0.1 2.5 0.7 6.5 0.6 0.1 + 3 C px 0.1 1.5 1.0 3.7 0.4 0.1 + 3 C py 0.0 0.5 9.1 4.1 0.0 0.0 + 4 C s 1.6 11.1 3.3 3.9 0.6 1.4 + 4 C pz 1.3 0.1 3.1 0.1 4.2 2.7 + 4 C px 1.1 0.2 2.5 0.0 2.1 2.3 + 4 C py 0.6 2.7 0.7 3.3 6.7 1.5 + 5 H s 5.6 3.5 1.9 0.6 8.5 0.0 + 6 H s 5.6 3.5 1.9 0.6 8.5 0.0 + 7 H s 0.0 1.6 0.0 2.9 5.6 2.1 + 8 C s 6.6 0.6 2.3 5.6 0.6 2.3 + 8 C pz 0.5 0.0 0.8 0.6 0.9 0.9 + 8 C px 0.4 0.0 0.5 0.5 0.7 0.5 + 8 C py 0.0 0.0 0.1 0.0 0.0 1.2 + 9 C s 5.3 2.8 0.4 0.5 1.2 0.0 + 9 C pz 0.2 0.7 0.8 1.2 0.0 1.5 + 9 C px 0.1 0.8 0.3 1.3 0.0 0.9 + 9 C py 0.0 3.7 3.9 3.8 3.4 1.2 +10 H s 3.7 1.8 0.8 0.0 1.8 2.0 +11 H s 5.4 0.0 2.5 0.1 0.2 3.7 +12 H s 1.9 6.1 3.9 1.2 0.8 0.9 +13 C s 6.7 0.6 2.3 5.6 0.6 2.3 +13 C pz 0.5 0.0 0.8 0.6 0.9 1.0 +13 C px 0.4 0.0 0.6 0.4 0.6 0.9 +13 C py 0.0 0.0 0.0 0.1 0.1 0.7 +14 H s 5.4 0.0 2.5 0.1 0.2 3.7 +15 C s 5.3 2.8 0.4 0.5 1.2 0.0 +15 C pz 0.2 0.5 0.9 1.0 0.0 1.6 +15 C px 0.1 0.1 1.0 0.4 0.1 1.4 +15 C py 0.0 4.6 3.0 5.0 3.2 0.6 +16 H s 3.7 1.8 0.8 0.0 1.7 2.0 +17 H s 1.9 6.2 3.9 1.3 0.8 0.9 +18 C s 1.6 11.1 3.3 3.9 0.6 1.4 +18 C pz 1.2 0.0 2.9 0.1 4.7 2.5 +18 C px 0.6 0.0 1.7 0.2 4.2 1.3 +18 C py 1.2 2.9 1.6 3.0 4.1 2.8 +19 H s 0.0 1.6 0.0 2.9 5.6 2.1 + + 54 55 56 57 58 59 + 0.94166 0.98553 1.01006 1.07443 1.14390 1.16666 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.4 0.2 0.8 0.1 0.6 1.6 + 0 C pz 0.0 1.2 0.8 3.2 7.3 1.2 + 0 C px 0.0 0.4 0.6 2.6 4.5 1.6 + 0 C py 0.1 8.3 0.0 0.6 2.4 9.8 + 1 C s 0.0 0.7 0.1 1.1 0.2 2.6 + 1 C pz 2.5 0.4 0.4 0.5 0.3 6.3 + 1 C px 2.0 0.2 0.6 0.5 0.7 4.1 + 1 C py 0.4 0.9 5.3 0.3 9.4 0.9 + 2 C s 0.0 0.6 0.1 1.1 0.2 2.6 + 2 C pz 2.4 0.4 0.3 0.5 0.2 6.5 + 2 C px 1.4 0.4 0.0 0.3 0.0 4.7 + 2 C py 1.1 0.6 6.0 0.6 10.3 0.1 + 3 C s 9.4 0.2 0.8 0.1 0.6 1.6 + 3 C pz 0.0 1.5 0.8 3.0 7.6 0.9 + 3 C px 0.0 1.7 0.5 1.8 5.8 0.2 + 3 C py 0.1 6.6 0.0 1.5 0.7 11.6 + 4 C s 0.7 0.7 1.5 1.0 0.8 1.9 + 4 C pz 1.5 1.2 0.0 0.1 5.1 2.0 + 4 C px 1.8 0.9 0.0 0.1 4.3 0.9 + 4 C py 6.6 0.1 8.5 0.6 2.6 5.9 + 5 H s 0.7 1.5 0.1 0.0 0.2 2.1 + 6 H s 0.7 1.5 0.1 0.0 0.2 2.1 + 7 H s 0.0 0.3 0.4 0.2 0.4 1.6 + 8 C s 0.1 0.0 4.7 3.1 1.0 0.0 + 8 C pz 1.6 2.0 3.1 6.4 3.0 0.4 + 8 C px 0.7 0.7 2.9 5.6 2.1 0.6 + 8 C py 5.8 10.3 4.5 5.1 0.0 3.7 + 9 C s 0.0 0.0 3.8 5.1 1.3 0.4 + 9 C pz 1.3 2.6 5.1 5.3 0.6 1.1 + 9 C px 0.5 1.2 4.2 4.6 0.6 0.8 + 9 C py 6.4 5.5 2.0 3.1 1.7 0.0 +10 H s 2.2 4.1 0.5 0.3 0.0 0.4 +11 H s 2.3 3.9 0.0 0.4 0.8 0.0 +12 H s 3.6 2.8 0.0 0.1 0.2 0.0 +13 C s 0.1 0.0 4.6 3.1 1.0 0.0 +13 C pz 1.9 2.5 2.6 5.7 2.9 0.3 +13 C px 2.0 2.7 1.2 3.0 1.9 0.1 +13 C py 4.2 7.8 6.6 8.5 0.3 4.3 +14 H s 2.3 4.0 0.0 0.4 0.8 0.0 +15 C s 0.0 0.0 3.8 5.1 1.3 0.4 +15 C pz 1.6 2.9 4.7 4.8 0.5 1.1 +15 C px 1.7 2.7 2.7 2.6 0.2 0.7 +15 C py 4.9 3.7 4.0 5.7 2.3 0.1 +16 H s 2.2 4.1 0.6 0.3 0.0 0.4 +17 H s 3.6 2.8 0.0 0.1 0.2 0.0 +18 C s 0.7 0.7 1.5 1.0 0.8 1.9 +18 C pz 1.2 1.2 0.1 0.0 4.6 2.4 +18 C px 0.4 0.7 0.3 0.0 2.5 2.3 +18 C py 8.3 0.3 8.2 0.7 4.8 4.2 +19 H s 0.0 0.3 0.4 0.2 0.4 1.6 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9972 6.0000 0.0028 3.9802 3.9802 0.0000 + 1 C 6.0628 6.0000 -0.0628 3.9791 3.9791 -0.0000 + 2 C 6.0628 6.0000 -0.0628 3.9791 3.9791 0.0000 + 3 C 5.9972 6.0000 0.0028 3.9802 3.9802 -0.0000 + 4 C 6.0635 6.0000 -0.0635 3.9786 3.9786 0.0000 + 5 H 0.9368 1.0000 0.0632 0.9960 0.9960 -0.0000 + 6 H 0.9369 1.0000 0.0631 0.9960 0.9960 -0.0000 + 7 H 0.9386 1.0000 0.0614 0.9962 0.9962 0.0000 + 8 C 6.0570 6.0000 -0.0570 3.9764 3.9764 0.0000 + 9 C 6.1316 6.0000 -0.1316 3.9752 3.9752 -0.0000 + 10 H 0.9377 1.0000 0.0623 0.9961 0.9961 -0.0000 + 11 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + 12 H 0.9355 1.0000 0.0645 0.9958 0.9958 -0.0000 + 13 C 6.0571 6.0000 -0.0571 3.9764 3.9764 -0.0000 + 14 H 0.9392 1.0000 0.0608 0.9963 0.9963 -0.0000 + 15 C 6.1316 6.0000 -0.1316 3.9752 3.9752 0.0000 + 16 H 0.9377 1.0000 0.0623 0.9961 0.9961 -0.0000 + 17 H 0.9355 1.0000 0.0645 0.9958 0.9958 0.0000 + 18 C 6.0634 6.0000 -0.0634 3.9786 3.9786 0.0000 + 19 H 0.9386 1.0000 0.0614 0.9962 0.9962 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3866 B( 0-C , 3-C ) : 0.1060 B( 0-C , 13-C ) : 1.0342 +B( 0-C , 18-C ) : 1.3957 B( 1-C , 2-C ) : 1.4620 B( 1-C , 4-C ) : 0.1056 +B( 1-C , 5-H ) : 0.9692 B( 2-C , 3-C ) : 1.3865 B( 2-C , 6-H ) : 0.9692 +B( 2-C , 18-C ) : 0.1056 B( 3-C , 4-C ) : 1.3957 B( 3-C , 8-C ) : 1.0342 +B( 4-C , 7-H ) : 0.9703 B( 4-C , 18-C ) : 1.4508 B( 8-C , 9-C ) : 1.9435 +B( 8-C , 11-H ) : 0.9679 B( 9-C , 10-H ) : 0.9740 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9435 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.891 sec +Sum of individual times .... 2.711 sec ( 93.8%) + +Fock matrix formation .... 2.700 sec ( 93.4%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777949326269 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.001.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.001.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.088220, 0.014274 -0.104942) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.96701 0.15670 -1.15108 +Nuclear contribution : -0.95621 -0.15471 1.13745 + ----------------------------------------- +Total Dipole Moment : 0.01080 0.00199 -0.01363 + ----------------------------------------- +Magnitude (a.u.) : 0.01750 +Magnitude (Debye) : 0.04449 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.144575 0.023891 0.020503 +Rotational constants in MHz : 4334.253559 716.238441 614.665907 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000231 -0.017496 -0.000374 +x,y,z [Debye]: 0.000588 -0.044471 -0.000951 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 2 * + * * + * Dihedral ( 9, 8, 3, 2) : 32.72727273 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0280188391 RMS(Int)= 0.4814051638 + Iter 1: RMS(Cart)= 0.0280188391 RMS(Int)= 0.3922544546 + Iter 2: RMS(Cart)= 0.0280188391 RMS(Int)= 0.3043579962 + Iter 3: RMS(Cart)= 0.0280188391 RMS(Int)= 0.2182691847 + Iter 4: RMS(Cart)= 0.0280188391 RMS(Int)= 0.1344631160 + Iter 5: RMS(Cart)= 0.0188375021 RMS(Int)= 0.0795988156 + Iter 6: RMS(Cart)= 0.0111513320 RMS(Int)= 0.0477282410 + Iter 7: RMS(Cart)= 0.0066864495 RMS(Int)= 0.0288438881 + Iter 8: RMS(Cart)= 0.0040408613 RMS(Int)= 0.0175150434 + Iter 9: RMS(Cart)= 0.0024537559 RMS(Int)= 0.0106668532 + Iter 10: RMS(Cart)= 0.0014943642 RMS(Int)= 0.0065078128 + Iter 11: RMS(Cart)= 0.0009117068 RMS(Int)= 0.0039747177 + Iter 12: RMS(Cart)= 0.0005568349 RMS(Int)= 0.0024292169 + Iter 13: RMS(Cart)= 0.0003403192 RMS(Int)= 0.0014852612 + Iter 14: RMS(Cart)= 0.0002080765 RMS(Int)= 0.0009083377 + Iter 15: RMS(Cart)= 0.0001272528 RMS(Int)= 0.0005555945 + Iter 16: RMS(Cart)= 0.0000778356 RMS(Int)= 0.0003398669 + Iter 17: RMS(Cart)= 0.0000476134 RMS(Int)= 0.0002079144 + Iter 18: RMS(Cart)= 0.0000291276 RMS(Int)= 0.0001271965 + Iter 19: RMS(Cart)= 0.0000178195 RMS(Int)= 0.0000778171 + Iter 20: RMS(Cart)= 0.0000109017 RMS(Int)= 0.0000476081 + Iter 21: RMS(Cart)= 0.0000066696 RMS(Int)= 0.0000291266 + Iter 22: RMS(Cart)= 0.0000040805 RMS(Int)= 0.0000178197 + Iter 23: RMS(Cart)= 0.0000024964 RMS(Int)= 0.0000109022 + Iter 24: RMS(Cart)= 0.0000015273 RMS(Int)= 0.0000066700 + Iter 25: RMS(Cart)= 0.0000009344 RMS(Int)= 0.0000040808 + Iter 26: RMS(Cart)= 0.0000005717 RMS(Int)= 0.0000024966 + Iter 27: RMS(Cart)= 0.0000003498 RMS(Int)= 0.0000015275 + Iter 28: RMS(Cart)= 0.0000002140 RMS(Int)= 0.0000009345 + Iter 29: RMS(Cart)= 0.0000001309 RMS(Int)= 0.0000005717 + Iter 30: RMS(Cart)= 0.0000000801 RMS(Int)= 0.0000003498 + Iter 31: RMS(Cart)= 0.0000000490 RMS(Int)= 0.0000002140 + Iter 32: RMS(Cart)= 0.0000000300 RMS(Int)= 0.0000001309 + Iter 33: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000801 +CONVERGED +Small eigenvalue found = 1.483e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4001 0.610376 + 2. B(C 2,C 1) 1.3820 0.644779 + 3. B(C 3,C 2) 1.4007 0.610255 + 4. B(C 4,C 3) 1.3953 0.613593 + 5. B(H 5,C 1) 1.0831 0.371829 + 6. B(H 6,C 2) 1.0868 0.371494 + 7. B(H 7,C 4) 1.0825 0.370200 + 8. B(C 8,C 3) 1.5072 0.422991 + 9. B(C 9,C 8) 1.3605 0.827183 + 10. B(H 10,C 9) 1.1293 0.372967 + 11. B(H 11,C 8) 1.0964 0.367382 + 12. B(H 12,C 9) 1.0814 0.371896 + 13. B(C 13,C 0) 1.4968 0.423028 + 14. B(H 14,C 13) 1.0866 0.367751 + 15. B(C 15,C 13) 1.3141 0.827356 + 16. B(H 16,C 15) 1.0826 0.373221 + 17. B(H 17,C 15) 1.0818 0.372006 + 18. B(C 18,C 0) 1.3956 0.613405 + 19. B(C 18,C 4) 1.3830 0.642282 + 20. B(H 19,C 18) 1.0837 0.370117 + 21. A(C 13,C 0,C 18) 119.1226 0.404700 + 22. A(C 1,C 0,C 18) 117.8863 0.432015 + 23. A(C 1,C 0,C 13) 122.9821 0.404346 + 24. A(C 0,C 1,C 2) 121.1093 0.435910 + 25. A(C 0,C 1,H 5) 120.0725 0.353891 + 26. A(C 2,C 1,H 5) 118.8134 0.357199 + 27. A(C 1,C 2,H 6) 119.0098 0.357144 + 28. A(C 1,C 2,C 3) 120.7983 0.435894 + 29. A(C 3,C 2,H 6) 120.1881 0.353825 + 30. A(C 2,C 3,C 8) 121.9045 0.404326 + 31. A(C 4,C 3,C 8) 119.1646 0.404715 + 32. A(C 2,C 3,C 4) 117.8666 0.432023 + 33. A(C 3,C 4,H 7) 119.3670 0.353943 + 34. A(H 7,C 4,C 18) 119.5273 0.356697 + 35. A(C 3,C 4,C 18) 121.1011 0.436018 + 36. A(C 3,C 8,C 9) 122.9135 0.426797 + 37. A(C 3,C 8,H 11) 114.8151 0.332129 + 38. A(C 9,C 8,H 11) 120.0654 0.371984 + 39. A(H 10,C 9,H 12) 114.7770 0.293939 + 40. A(C 8,C 9,H 10) 125.4900 0.372952 + 41. A(C 8,C 9,H 12) 119.7330 0.372767 + 42. A(C 0,C 13,H 14) 114.2101 0.332189 + 43. A(C 0,C 13,C 15) 126.7852 0.426820 + 44. A(H 14,C 13,C 15) 119.0047 0.372062 + 45. A(C 13,C 15,H 16) 123.1641 0.373009 + 46. A(C 13,C 15,H 17) 121.1679 0.372800 + 47. A(H 16,C 15,H 17) 115.6680 0.293985 + 48. A(C 0,C 18,C 4) 121.0015 0.435994 + 49. A(C 0,C 18,H 19) 119.4019 0.353911 + 50. A(C 4,C 18,H 19) 119.5924 0.356684 + 51. D(C 2,C 1,C 0,C 13) -179.8358 0.025732 + 52. D(C 2,C 1,C 0,C 18) -0.9340 0.025732 + 53. D(H 5,C 1,C 0,C 13) -0.6410 0.025732 + 54. D(H 5,C 1,C 0,C 18) 178.2608 0.025732 + 55. D(C 3,C 2,C 1,H 5) 178.4519 0.028914 + 56. D(C 3,C 2,C 1,C 0) -2.3433 0.028914 + 57. D(H 6,C 2,C 1,H 5) -0.8391 0.028914 + 58. D(H 6,C 2,C 1,C 0) 178.3656 0.028914 + 59. D(C 4,C 3,C 2,H 6) -175.2536 0.025722 + 60. D(C 4,C 3,C 2,C 1) 5.4637 0.025722 + 61. D(C 8,C 3,C 2,H 6) -7.1558 0.025722 + 62. D(C 8,C 3,C 2,C 1) 173.5614 0.025722 + 63. D(H 7,C 4,C 3,C 2) 175.3341 0.026020 + 64. D(H 7,C 4,C 3,C 8) 6.9005 0.026020 + 65. D(C 18,C 4,C 3,C 2) -5.4537 0.026020 + 66. D(C 18,C 4,C 3,C 8) -173.8872 0.026020 + 67. D(C 9,C 8,C 3,C 2) 32.7273 0.012239 C + 68. D(C 9,C 8,C 3,C 4) -159.3246 0.012239 + 69. D(H 11,C 8,C 3,C 2) -164.1818 0.012239 + 70. D(H 11,C 8,C 3,C 4) 3.7663 0.012239 + 71. D(H 10,C 9,C 8,C 3) -8.6778 0.049809 + 72. D(H 10,C 9,C 8,H 11) -170.9172 0.049809 + 73. D(H 12,C 9,C 8,C 3) 171.3745 0.049809 + 74. D(H 12,C 9,C 8,H 11) 9.1351 0.049809 + 75. D(H 14,C 13,C 0,C 1) 179.8352 0.012241 + 76. D(H 14,C 13,C 0,C 18) 0.9464 0.012241 + 77. D(C 15,C 13,C 0,C 1) -0.1183 0.012241 + 78. D(C 15,C 13,C 0,C 18) -179.0072 0.012241 + 79. D(H 16,C 15,C 13,C 0) 0.0547 0.049832 + 80. D(H 16,C 15,C 13,H 14) -179.8969 0.049832 + 81. D(H 17,C 15,C 13,C 0) -179.9801 0.049832 + 82. D(H 17,C 15,C 13,H 14) 0.0683 0.049832 + 83. D(C 4,C 18,C 0,C 1) 0.9603 0.026003 + 84. D(H 19,C 18,C 4,C 3) -178.4345 0.028676 + 85. D(H 19,C 18,C 0,C 1) -178.2997 0.026003 + 86. D(H 19,C 18,C 0,C 13) 0.6458 0.026003 + 87. D(C 0,C 18,C 4,C 3) 2.3069 0.028676 + 88. D(C 4,C 18,C 0,C 13) 179.9058 0.026003 + 89. D(C 0,C 18,C 4,H 7) -178.4821 0.028676 + 90. D(H 19,C 18,C 4,H 7) 0.7765 0.028676 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.366701 -1.369861 -0.234075 + C -0.563125 -0.786245 0.634861 + C -0.772287 0.579812 0.644051 + C -0.023031 1.425673 -0.183704 + C 0.853282 0.836751 -1.095948 + H -1.142883 -1.407618 1.306283 + H -1.521547 0.993785 1.313627 + H 1.387460 1.462943 -1.799044 + C -0.324594 2.897766 -0.300306 + C -0.811767 3.636715 0.732990 + H -1.170078 3.225111 1.721663 + H 0.136413 3.395092 -1.161877 + H -0.878426 4.711982 0.638811 + C 0.624025 -2.843601 -0.281780 + H 1.372648 -3.141862 -1.010695 + C 0.045028 -3.767671 0.451567 + H -0.709566 -3.546552 1.195620 + H 0.302208 -4.812642 0.341171 + C 1.062128 -0.530404 -1.105462 + H 1.767411 -0.959178 -1.807753 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.692964 -2.588663 -0.442337 + 1 C 6.0000 0 12.011 -1.064152 -1.485787 1.199714 + 2 C 6.0000 0 12.011 -1.459410 1.095687 1.217080 + 3 C 6.0000 0 12.011 -0.043522 2.694132 -0.347150 + 4 C 6.0000 0 12.011 1.612469 1.581231 -2.071042 + 5 H 1.0000 0 1.008 -2.159735 -2.660012 2.468517 + 6 H 1.0000 0 1.008 -2.875308 1.877982 2.482394 + 7 H 1.0000 0 1.008 2.621919 2.764562 -3.399700 + 8 C 6.0000 0 12.011 -0.613393 5.475983 -0.567495 + 9 C 6.0000 0 12.011 -1.534017 6.872396 1.385150 + 10 H 1.0000 0 1.008 -2.211126 6.094577 3.253472 + 11 H 1.0000 0 1.008 0.257783 6.415794 -2.195630 + 12 H 1.0000 0 1.008 -1.659985 8.904356 1.207178 + 13 C 6.0000 0 12.011 1.179237 -5.373627 -0.532487 + 14 H 1.0000 0 1.008 2.593928 -5.937259 -1.909938 + 15 C 6.0000 0 12.011 0.085090 -7.119867 0.853338 + 16 H 1.0000 0 1.008 -1.340886 -6.702011 2.259394 + 17 H 1.0000 0 1.008 0.571091 -9.094575 0.644721 + 18 C 6.0000 0 12.011 2.007131 -1.002318 -2.089020 + 19 H 1.0000 0 1.008 3.339923 -1.812583 -3.416159 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396356443512 0.00000000 0.00000000 + C 2 1 0 1.381430325239 121.07466195 0.00000000 + C 3 2 1 1.396410252130 121.06743416 0.00000000 + C 4 3 2 1.394925537372 117.85228998 0.00000000 + H 2 1 3 1.081275312158 119.93780754 179.98814374 + H 3 2 1 1.081520231733 118.99165038 180.00563284 + H 5 4 3 1.082470329992 119.36625502 179.98225798 + C 4 3 2 1.496182569185 122.92776827 179.97344719 + C 9 4 3 1.313617859027 126.84822228 0.00000000 + H 10 9 4 1.080443389026 123.12622972 359.94830220 + H 9 4 3 1.084549893584 114.16418464 179.98068835 + H 10 9 4 1.081225978872 121.27501133 179.99876583 + C 1 2 3 1.496158594956 122.95148766 180.03328497 + H 14 1 2 1.084277044763 114.15611172 180.37983151 + C 14 1 2 1.313560798218 126.88372892 0.42623454 + H 16 14 1 1.080257668001 123.12834223 0.05467815 + H 16 14 1 1.081145376921 121.27278243 180.01991451 + C 5 4 3 1.382486668089 121.07703845 0.00000000 + H 19 5 4 1.082531535889 119.55285950 179.98673175 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638731263573 0.00000000 0.00000000 + C 2 1 0 2.610524987795 121.07466195 0.00000000 + C 3 2 1 2.638832947126 121.06743416 0.00000000 + C 4 3 2 2.636027242846 117.85228998 0.00000000 + H 2 1 3 2.043314215348 119.93780754 179.98814374 + H 3 2 1 2.043777046271 118.99165038 180.00563284 + H 5 4 3 2.045572471781 119.36625502 179.98225798 + C 4 3 2 2.827375302106 122.92776827 179.97344719 + C 9 4 3 2.482377998188 126.84822228 0.00000000 + H 10 9 4 2.041742108464 123.12622972 359.94830220 + H 9 4 3 2.049502277446 114.16418464 179.98068835 + H 10 9 4 2.043220988950 121.27501133 179.99876583 + C 1 2 3 2.827329997379 122.95148766 180.03328497 + H 14 1 2 2.048986667899 114.15611172 180.37983151 + C 14 1 2 2.482270168888 126.88372892 0.42623454 + H 16 14 1 2.041391146590 123.12834223 0.05467815 + H 16 14 1 2.043068673336 121.27278243 180.01991451 + C 5 4 3 2.612521186485 121.07703845 0.00000000 + H 19 5 4 2.045688134164 119.55285950 179.98673175 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.7894215098 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.697e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.694879365216 Eh + Energy Change : -379.694879365216 Eh + MAX-DP : 0.044165744069 + RMS-DP : 0.001765037256 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.709097503951 Eh + Energy Change : -0.014218138734 Eh + MAX-DP : 0.042064934277 + RMS-DP : 0.001692041227 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.721676080714 Eh + Energy Change : -0.012578576764 Eh + MAX-DP : 0.116003921216 + RMS-DP : 0.004676885981 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.096640541002 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.773627427738 Eh + Energy Change : -0.051951347024 Eh + MAX-DP : 0.048827303310 + RMS-DP : 0.002103221867 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.038743586104 + DIIS coefficients: + -0.57393 1.57393 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.766741579984 Eh + Energy Change : 0.006885847755 Eh + MAX-DP : 0.012103623712 + RMS-DP : 0.000585864595 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.010498439907 + DIIS coefficients: + -0.03467 -0.25494 1.28961 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.765565622166 Eh + Energy Change : 0.001175957818 Eh + MAX-DP : 0.004680692747 + RMS-DP : 0.000274183534 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.003804479384 + DIIS coefficients: + 0.02631 -0.03484 -0.57195 1.58048 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.766761331591 Eh + Energy Change : -0.001195709425 Eh + MAX-DP : 0.003340294722 + RMS-DP : 0.000141478373 + Orbital gradient : 0.001382380503 + Orbital Rotation : 0.001382380503 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.766911145608 Eh + Energy Change : -0.000149814017 Eh + MAX-DP : 0.000662257742 + RMS-DP : 0.000032605701 + Orbital gradient : 0.000211031034 + Orbital Rotation : 0.000287075681 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.766912594306 Eh + Energy Change : -0.000001448698 Eh + MAX-DP : 0.000955937786 + RMS-DP : 0.000035289533 + Orbital gradient : 0.000109713569 + Orbital Rotation : 0.000292605521 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.766913113690 Eh + Energy Change : -0.000000519384 Eh + MAX-DP : 0.000118421489 + RMS-DP : 0.000005263238 + Orbital gradient : 0.000024974918 + Orbital Rotation : 0.000038210356 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.766913129772 Eh + Energy Change : -0.000000016082 Eh + MAX-DP : 0.000041480115 + RMS-DP : 0.000001728507 + Orbital gradient : 0.000013290363 + Orbital Rotation : 0.000017031399 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.766913133819 Eh + Energy Change : -0.000000004047 Eh + MAX-DP : 0.000012556930 + RMS-DP : 0.000000907227 + Orbital gradient : 0.000003468062 + Orbital Rotation : 0.000009263575 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76691313 Eh -10333.98308 eV + +Components: +Nuclear Repulsion : 450.78942151 Eh 12266.60378 eV +Electronic Energy : -830.55633464 Eh -22600.58686 eV +One Electron Energy: -1409.68660619 Eh -38359.52271 eV +Two Electron Energy: 579.13027154 Eh 15758.93586 eV + +Virial components: +Potential Energy : -756.41887049 Eh -20583.20390 eV +Kinetic Energy : 376.65195735 Eh 10249.22082 eV +Virial Ratio : 2.00827012 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6655e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.6659e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4078e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.8033e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.2761e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039377 -300.3967 + 1 2.0000 -11.039254 -300.3934 + 2 2.0000 -11.031564 -300.1841 + 3 2.0000 -11.030631 -300.1587 + 4 2.0000 -11.027901 -300.0844 + 5 2.0000 -11.027493 -300.0733 + 6 2.0000 -11.027394 -300.0706 + 7 2.0000 -11.026581 -300.0485 + 8 2.0000 -11.019952 -299.8681 + 9 2.0000 -11.016934 -299.7860 + 10 2.0000 -1.103926 -30.0394 + 11 2.0000 -1.026115 -27.9220 + 12 2.0000 -0.979858 -26.6633 + 13 2.0000 -0.958545 -26.0833 + 14 2.0000 -0.916614 -24.9423 + 15 2.0000 -0.795566 -21.6485 + 16 2.0000 -0.779825 -21.2201 + 17 2.0000 -0.720406 -19.6032 + 18 2.0000 -0.709373 -19.3030 + 19 2.0000 -0.639358 -17.3978 + 20 2.0000 -0.592178 -16.1140 + 21 2.0000 -0.589700 -16.0466 + 22 2.0000 -0.569104 -15.4861 + 23 2.0000 -0.536216 -14.5912 + 24 2.0000 -0.529956 -14.4208 + 25 2.0000 -0.521831 -14.1997 + 26 2.0000 -0.484599 -13.1866 + 27 2.0000 -0.472364 -12.8537 + 28 2.0000 -0.451535 -12.2869 + 29 2.0000 -0.422323 -11.4920 + 30 2.0000 -0.416515 -11.3339 + 31 2.0000 -0.378692 -10.3047 + 32 2.0000 -0.318171 -8.6579 + 33 2.0000 -0.284197 -7.7334 + 34 2.0000 -0.228979 -6.2308 + 35 0.0000 0.206554 5.6206 + 36 0.0000 0.273871 7.4524 + 37 0.0000 0.309182 8.4133 + 38 0.0000 0.394256 10.7283 + 39 0.0000 0.531377 14.4595 + 40 0.0000 0.564877 15.3711 + 41 0.0000 0.595888 16.2149 + 42 0.0000 0.600561 16.3421 + 43 0.0000 0.651375 17.7248 + 44 0.0000 0.660870 17.9832 + 45 0.0000 0.677036 18.4231 + 46 0.0000 0.689972 18.7751 + 47 0.0000 0.713361 19.4116 + 48 0.0000 0.725295 19.7363 + 49 0.0000 0.761200 20.7133 + 50 0.0000 0.822870 22.3914 + 51 0.0000 0.865299 23.5460 + 52 0.0000 0.872117 23.7315 + 53 0.0000 0.899735 24.4830 + 54 0.0000 0.932377 25.3713 + 55 0.0000 0.968953 26.3666 + 56 0.0000 0.983360 26.7586 + 57 0.0000 1.049521 28.5589 + 58 0.0000 1.136124 30.9155 + 59 0.0000 1.158700 31.5298 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03938 -11.03925 -11.03156 -11.03063 -11.02790 -11.02749 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.948059 0.291678 -0.015928 -0.000300 -0.006104 -0.008577 + 0C 2s 0.034690 0.010616 0.005275 -0.000041 -0.005322 -0.005611 + 0C 1pz -0.000183 -0.000060 0.000011 -0.000000 -0.002608 -0.000968 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-0.007380 0.491869 -0.394500 0.080906 + 13C 1px 0.132299 -0.405013 -0.066006 -0.382798 0.343548 -0.020997 + 13C 1py -0.226050 0.400805 0.507518 -0.659807 0.263364 -0.402827 + 14H 1s -0.096957 0.396095 0.234622 0.073219 -0.186268 -0.023668 + 15C 1s 0.005821 0.017274 -0.032218 0.084575 -0.046851 0.016260 + 15C 2s -0.044330 -0.131511 0.252597 -0.679445 0.389683 -0.145683 + 15C 1pz 0.086900 -0.205910 -0.368923 0.491253 -0.223694 0.191670 + 15C 1px -0.120258 0.272260 0.355157 -0.398138 0.164844 -0.179768 + 15C 1py 0.244977 -0.508543 0.022621 -0.546757 0.366490 -0.042976 + 16H 1s -0.099160 0.386620 0.278576 -0.108343 0.003329 -0.138083 + 17H 1s 0.223454 -0.379185 -0.167873 -0.033138 0.067666 0.057906 + 18C 1s -0.023644 0.028290 -0.009605 0.047192 -0.025219 -0.053333 + 18C 2s 0.178966 -0.211691 0.062420 -0.357288 0.190109 0.406374 + 18C 1pz -0.279585 -0.144517 0.001269 -0.018911 0.363993 0.360902 + 18C 1px 0.180001 0.174180 -0.071319 0.040939 -0.256617 -0.386084 + 18C 1py 0.612392 -0.225034 0.468223 -0.136864 -0.517062 0.351997 + 19H 1s -0.097273 -0.157784 0.120513 0.065191 0.064605 0.266969 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001831 + 1 C : -0.062820 + 2 C : -0.062636 + 3 C : 0.002351 + 4 C : -0.065607 + 5 H : 0.062371 + 6 H : 0.062203 + 7 H : 0.060413 + 8 C : -0.056617 + 9 C : -0.116457 + 10 H : 0.057932 + 11 H : 0.061298 + 12 H : 0.060051 + 13 C : -0.056675 + 14 H : 0.060285 + 15 C : -0.131582 + 16 H : 0.061856 + 17 H : 0.063914 + 18 C : -0.063053 + 19 H : 0.060940 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.116812 s : 3.116812 + pz : 0.972576 p : 2.881357 + px : 0.973240 + py : 0.935541 + 1 C s : 3.125721 s : 3.125721 + pz : 0.986723 p : 2.937099 + px : 0.984300 + py : 0.966076 + 2 C s : 3.126923 s : 3.126923 + pz : 0.993551 p : 2.935713 + px : 0.984572 + py : 0.957590 + 3 C s : 3.123086 s : 3.123086 + pz : 0.966972 p : 2.874563 + px : 0.970212 + py : 0.937379 + 4 C s : 3.125840 s : 3.125840 + pz : 0.977161 p : 2.939767 + px : 0.997727 + py : 0.964878 + 5 H s : 0.937629 s : 0.937629 + 6 H s : 0.937797 s : 0.937797 + 7 H s : 0.939587 s : 0.939587 + 8 C s : 3.154549 s : 3.154549 + pz : 0.975462 p : 2.902068 + px : 0.992369 + py : 0.934237 + 9 C s : 3.165293 s : 3.165293 + pz : 0.963137 p : 2.951163 + px : 1.006197 + py : 0.981829 + 10 H s : 0.942068 s : 0.942068 + 11 H s : 0.938702 s : 0.938702 + 12 H s : 0.939949 s : 0.939949 + 13 C s : 3.132594 s : 3.132594 + pz : 0.990717 p : 2.924081 + px : 0.989539 + py : 0.943825 + 14 H s : 0.939715 s : 0.939715 + 15 C s : 3.141412 s : 3.141412 + pz : 0.999083 p : 2.990169 + px : 1.001017 + py : 0.990070 + 16 H s : 0.938144 s : 0.938144 + 17 H s : 0.936086 s : 0.936086 + 18 C s : 3.126777 s : 3.126777 + pz : 0.985275 p : 2.936276 + px : 0.989403 + py : 0.961598 + 19 H s : 0.939060 s : 0.939060 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.9988 B( 0-C , 2-C ) : -0.0581 B( 0-C , 4-C ) : -0.0591 +B( 0-C , 5-H ) : -0.0506 B( 0-C , 13-C ) : 0.8086 B( 0-C , 14-H ) : -0.0526 +B( 0-C , 18-C ) : 1.0089 B( 0-C , 19-H ) : -0.0523 B( 1-C , 2-C ) : 1.0335 +B( 1-C , 3-C ) : -0.0589 B( 1-C , 5-H ) : 0.7890 B( 1-C , 6-H ) : -0.0530 +B( 1-C , 18-C ) : -0.0662 B( 2-C , 3-C ) : 0.9960 B( 2-C , 4-C ) : -0.0656 +B( 2-C , 5-H ) : -0.0535 B( 2-C , 6-H ) : 0.7879 B( 2-C , 8-C ) : -0.0506 +B( 3-C , 4-C ) : 1.0063 B( 3-C , 6-H ) : -0.0504 B( 3-C , 7-H ) : -0.0526 +B( 3-C , 8-C ) : 0.7996 B( 3-C , 9-C ) : -0.0522 B( 3-C , 11-H ) : -0.0504 +B( 3-C , 18-C ) : -0.0586 B( 4-C , 7-H ) : 0.7894 B( 4-C , 8-C ) : -0.0578 +B( 4-C , 18-C ) : 1.0270 B( 4-C , 19-H ) : -0.0522 B( 7-H , 18-C ) : -0.0524 +B( 8-C , 9-C ) : 1.1646 B( 8-C , 11-H ) : 0.7786 B( 8-C , 12-H ) : -0.0517 +B( 9-C , 10-H ) : 0.7641 B( 9-C , 11-H ) : -0.0514 B( 9-C , 12-H ) : 0.7816 +B( 13-C , 14-H ) : 0.7850 B( 13-C , 15-C ) : 1.2062 B( 13-C , 17-H ) : -0.0515 +B( 13-C , 18-C ) : -0.0594 B( 14-H , 15-C ) : -0.0587 B( 15-C , 16-H ) : 0.7839 +B( 15-C , 17-H ) : 0.7883 B( 18-C , 19-H ) : 0.7889 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008835 + 1 C : -0.033724 + 2 C : -0.033866 + 3 C : 0.010008 + 4 C : -0.036849 + 5 H : 0.030903 + 6 H : 0.030762 + 7 H : 0.028908 + 8 C : -0.025589 + 9 C : -0.060939 + 10 H : 0.030854 + 11 H : 0.030060 + 12 H : 0.029398 + 13 C : -0.022893 + 14 H : 0.028638 + 15 C : -0.075696 + 16 H : 0.032489 + 17 H : 0.033396 + 18 C : -0.034070 + 19 H : 0.029376 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.012877 s : 3.012877 + pz : 0.999974 p : 2.978289 + px : 0.998042 + py : 0.980272 + 1 C s : 3.008016 s : 3.008016 + pz : 1.006284 p : 3.025708 + px : 1.005727 + py : 1.013696 + 2 C s : 3.009350 s : 3.009350 + pz : 1.010862 p : 3.024516 + px : 1.003573 + py : 1.010080 + 3 C s : 3.018463 s : 3.018463 + pz : 0.995585 p : 2.971528 + px : 0.994679 + py : 0.981265 + 4 C s : 3.008103 s : 3.008103 + pz : 1.000530 p : 3.028746 + px : 1.015850 + py : 1.012365 + 5 H s : 0.969097 s : 0.969097 + 6 H s : 0.969238 s : 0.969238 + 7 H s : 0.971092 s : 0.971092 + 8 C s : 3.037185 s : 3.037185 + pz : 1.008798 p : 2.988404 + px : 0.999798 + py : 0.979808 + 9 C s : 3.035153 s : 3.035153 + pz : 0.999077 p : 3.025786 + px : 1.011294 + py : 1.015415 + 10 H s : 0.969146 s : 0.969146 + 11 H s : 0.969940 s : 0.969940 + 12 H s : 0.970602 s : 0.970602 + 13 C s : 3.013905 s : 3.013905 + pz : 1.010339 p : 3.008987 + px : 1.006093 + py : 0.992555 + 14 H s : 0.971362 s : 0.971362 + 15 C s : 3.008479 s : 3.008479 + pz : 1.020665 p : 3.067217 + px : 1.018609 + py : 1.027944 + 16 H s : 0.967511 s : 0.967511 + 17 H s : 0.966604 s : 0.966604 + 18 C s : 3.008961 s : 3.008961 + pz : 1.006142 p : 3.025109 + px : 1.005737 + py : 1.013231 + 19 H s : 0.970624 s : 0.970624 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3913 B( 0-C , 3-C ) : 0.1066 B( 0-C , 13-C ) : 1.0482 +B( 0-C , 18-C ) : 1.4072 B( 1-C , 2-C ) : 1.4751 B( 1-C , 4-C ) : 0.1054 +B( 1-C , 5-H ) : 0.9769 B( 2-C , 3-C ) : 1.3907 B( 2-C , 6-H ) : 0.9775 +B( 2-C , 18-C ) : 0.1054 B( 3-C , 4-C ) : 1.4077 B( 3-C , 8-C ) : 1.0471 +B( 4-C , 7-H ) : 0.9785 B( 4-C , 18-C ) : 1.4568 B( 8-C , 9-C ) : 1.9466 +B( 8-C , 11-H ) : 0.9771 B( 9-C , 10-H ) : 0.9834 B( 9-C , 12-H ) : 0.9862 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9508 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03938 -11.03925 -11.03156 -11.03063 -11.02790 -11.02749 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 91.2 8.6 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 72.0 27.7 + 2 C s 0.0 0.0 0.0 0.0 26.1 68.5 + 3 C s 8.6 91.2 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.3 0.2 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.4 3.4 + + 6 7 8 9 10 11 + -11.02739 -11.02658 -11.01995 -11.01693 -1.10393 -1.02612 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.7 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.9 + 1 C s 0.0 0.1 0.0 0.0 12.1 1.5 + 1 C pz 0.0 0.0 0.0 0.0 0.7 0.3 + 1 C px 0.0 0.0 0.0 0.0 0.5 0.4 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.3 + 2 C s 5.2 0.0 0.0 0.0 11.8 2.5 + 2 C pz 0.0 0.0 0.0 0.0 0.6 0.3 + 2 C px 0.0 0.0 0.0 0.0 0.8 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C s 0.0 0.0 0.0 0.0 14.0 12.5 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.2 + 4 C s 4.0 95.3 0.0 0.0 12.1 2.6 + 4 C pz 0.0 0.0 0.0 0.0 0.7 0.4 + 4 C px 0.0 0.0 0.0 0.0 0.4 0.5 + 4 C py 0.0 0.0 0.0 0.0 0.4 0.9 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 8 C s 0.0 0.0 0.1 0.0 2.5 11.2 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.3 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.2 + 9 C s 0.0 0.0 99.8 0.0 0.6 5.1 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.5 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.1 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.4 +10 H s 0.0 0.0 0.0 0.0 0.1 0.7 +11 H s 0.0 0.0 0.0 0.0 0.3 1.7 +12 H s 0.0 0.0 0.0 0.0 0.1 0.7 +13 C s 0.0 0.0 0.0 0.1 3.1 17.7 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.3 +13 C px 0.0 0.0 0.0 0.0 0.1 0.3 +13 C py 0.0 0.0 0.0 0.0 0.5 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.8 +15 C s 0.0 0.0 0.0 99.7 0.8 10.1 +15 C pz 0.0 0.0 0.0 0.0 0.1 0.5 +15 C px 0.0 0.0 0.0 0.0 0.0 0.3 +15 C py 0.0 0.0 0.0 0.0 0.2 1.2 +16 H s 0.0 0.0 0.0 0.0 0.1 1.6 +17 H s 0.0 0.0 0.0 0.0 0.1 1.4 +18 C s 90.6 4.4 0.0 0.0 12.3 1.3 +18 C pz 0.0 0.0 0.0 0.0 0.7 0.3 +18 C px 0.0 0.0 0.0 0.0 0.7 0.1 +18 C py 0.0 0.0 0.0 0.0 0.1 1.7 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97986 -0.95855 -0.91661 -0.79557 -0.77983 -0.72041 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.2 0.0 10.0 5.9 0.3 0.1 + 0 C pz 0.1 3.1 0.0 0.1 6.1 0.6 + 0 C px 0.0 2.9 0.0 0.3 5.7 0.2 + 0 C py 3.4 0.0 0.8 2.7 0.0 4.9 + 1 C s 1.1 18.6 2.3 1.6 8.3 0.0 + 1 C pz 0.1 0.1 0.4 0.8 0.0 0.1 + 1 C px 0.0 0.2 0.6 1.1 0.2 0.1 + 1 C py 0.2 1.6 1.3 1.4 5.8 0.0 + 2 C s 0.2 17.9 3.0 0.7 9.5 0.0 + 2 C pz 0.0 0.1 0.4 0.8 0.0 0.0 + 2 C px 0.0 0.0 0.2 0.4 0.1 0.0 + 2 C py 0.8 2.0 1.3 3.2 4.5 0.1 + 3 C s 0.9 0.0 8.7 6.5 0.0 0.0 + 3 C pz 0.1 3.1 0.1 0.0 6.3 0.5 + 3 C px 0.3 2.5 0.1 0.1 4.6 1.5 + 3 C py 3.1 0.3 1.6 2.0 1.3 3.5 + 4 C s 2.1 14.8 4.3 2.6 4.1 4.4 + 4 C pz 0.0 0.1 0.4 1.1 0.0 0.0 + 4 C px 0.0 0.2 0.6 1.6 0.0 0.0 + 4 C py 1.3 0.9 1.5 3.5 3.6 1.8 + 5 H s 0.1 3.9 0.4 1.1 5.3 0.0 + 6 H s 0.0 3.7 0.5 0.5 5.9 0.0 + 7 H s 0.2 3.3 1.0 1.0 3.3 2.6 + 8 C s 17.1 0.4 4.2 2.1 1.4 6.8 + 8 C pz 1.0 0.0 1.2 1.2 1.4 1.3 + 8 C px 0.1 0.0 0.5 0.8 0.7 0.4 + 8 C py 0.3 0.0 4.0 4.3 0.0 0.2 + 9 C s 14.7 0.1 14.1 7.6 0.5 5.9 + 9 C pz 1.1 0.0 0.5 0.3 0.4 3.0 + 9 C px 0.3 0.0 0.1 0.1 0.1 0.8 + 9 C py 0.5 0.0 0.0 0.7 0.0 1.9 +10 H s 2.1 0.0 2.3 2.7 0.7 4.5 +11 H s 2.9 0.2 0.8 0.9 2.0 4.2 +12 H s 2.6 0.0 3.5 4.0 0.1 5.0 +13 C s 12.3 0.4 1.6 2.9 1.0 7.2 +13 C pz 0.6 0.0 0.6 1.1 1.0 1.0 +13 C px 0.3 0.0 0.2 0.4 0.9 0.8 +13 C py 1.6 0.0 5.0 5.5 0.0 0.4 +14 H s 2.1 0.2 0.3 1.5 1.9 4.8 +15 C s 14.2 0.2 9.7 7.1 0.1 6.0 +15 C pz 0.5 0.0 0.2 0.3 0.3 2.3 +15 C px 0.3 0.0 0.1 0.2 0.3 1.5 +15 C py 0.8 0.0 0.0 0.9 0.0 3.0 +16 H s 2.3 0.0 1.8 3.2 0.6 5.7 +17 H s 2.5 0.0 2.4 3.6 0.0 4.9 +18 C s 4.5 14.3 3.3 2.1 5.0 4.1 +18 C pz 0.0 0.1 0.4 1.0 0.1 0.0 +18 C px 0.1 0.0 0.1 0.4 0.3 0.0 +18 C py 0.3 1.2 2.7 5.4 2.4 1.9 +19 H s 0.6 3.2 0.8 0.7 3.8 2.1 + + 18 19 20 21 22 23 + -0.70937 -0.63936 -0.59218 -0.58970 -0.56910 -0.53622 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.2 0.7 0.1 1.5 2.5 0.1 + 0 C pz 0.1 0.3 3.2 0.6 0.1 3.1 + 0 C px 0.2 0.0 2.8 0.8 0.2 2.9 + 0 C py 2.5 4.9 0.0 1.7 2.0 0.1 + 1 C s 1.4 0.1 0.3 2.7 0.2 0.3 + 1 C pz 4.6 0.9 1.6 0.6 3.3 5.1 + 1 C px 5.0 0.3 1.9 0.2 2.9 4.7 + 1 C py 0.4 7.7 0.3 3.1 0.2 0.1 + 2 C s 1.2 0.0 0.1 2.9 0.2 0.3 + 2 C pz 4.3 1.0 0.5 1.3 2.7 5.2 + 2 C px 3.9 1.8 0.3 1.9 3.1 5.0 + 2 C py 1.8 7.0 2.0 0.0 0.3 0.1 + 3 C s 2.3 0.7 0.7 1.4 2.2 0.1 + 3 C pz 0.1 0.5 3.6 0.4 0.1 2.7 + 3 C px 0.0 0.7 2.4 0.2 0.1 3.1 + 3 C py 3.5 2.5 0.9 2.0 2.4 0.1 + 4 C s 0.5 0.1 0.1 0.5 1.0 0.3 + 4 C pz 4.6 1.7 0.4 0.4 4.6 7.3 + 4 C px 3.4 1.1 1.2 0.1 3.1 3.7 + 4 C py 0.0 1.0 10.6 1.9 1.0 3.8 + 5 H s 3.6 2.6 1.5 5.1 5.0 4.0 + 6 H s 3.4 3.3 0.0 5.3 5.4 4.1 + 7 H s 3.7 2.0 0.2 2.7 8.3 7.4 + 8 C s 3.5 0.8 0.6 0.0 0.1 0.1 + 8 C pz 1.6 2.1 1.4 6.0 1.5 0.3 + 8 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0.3 0.9 12.0 + 1 C s 0.8 1.0 0.2 1.1 0.0 2.9 + 1 C pz 3.2 0.2 0.0 0.0 0.9 5.4 + 1 C px 3.7 0.2 0.3 0.0 2.1 4.4 + 1 C py 1.9 0.3 6.5 0.3 9.0 2.0 + 2 C s 0.3 0.1 1.5 0.9 0.2 2.6 + 2 C pz 2.1 0.8 0.1 1.0 0.4 4.5 + 2 C px 1.0 1.7 0.0 0.9 0.1 5.5 + 2 C py 5.2 2.3 1.4 4.2 9.3 0.6 + 3 C s 10.1 0.0 0.8 0.0 0.2 2.3 + 3 C pz 0.0 0.2 1.4 6.4 6.3 0.2 + 3 C px 0.5 1.5 0.5 3.9 5.5 0.0 + 3 C py 1.0 6.7 0.5 1.7 0.2 10.7 + 4 C s 1.8 0.0 3.6 0.3 0.2 2.6 + 4 C pz 0.8 1.1 1.2 0.2 3.6 3.2 + 4 C px 1.9 1.0 0.6 0.5 3.7 1.6 + 4 C py 7.3 1.9 2.4 5.5 3.9 4.8 + 5 H s 1.7 0.4 1.1 0.0 0.0 2.3 + 6 H s 0.4 2.0 0.0 0.0 0.0 2.0 + 7 H s 0.0 0.1 0.4 0.4 0.2 1.7 + 8 C s 0.2 0.6 4.1 0.4 0.2 0.3 + 8 C pz 1.7 0.4 12.6 4.4 1.8 0.0 + 8 C px 0.1 0.5 2.9 1.8 0.5 0.1 + 8 C py 8.0 11.4 1.6 1.6 0.0 1.9 + 9 C s 0.1 1.5 4.3 1.5 0.3 0.0 + 9 C pz 1.8 7.7 7.3 2.9 0.4 0.4 + 9 C px 0.1 1.1 1.6 0.4 0.1 0.0 + 9 C py 5.3 0.1 5.8 1.3 0.6 0.1 +10 H s 1.6 2.3 0.1 0.1 0.0 0.2 +11 H s 1.9 0.7 1.5 0.7 0.5 0.0 +12 H s 3.5 0.6 0.5 0.0 0.1 0.0 +13 C s 0.2 0.5 1.5 5.4 1.4 0.1 +13 C pz 0.3 3.9 0.0 6.2 3.9 0.1 +13 C px 0.5 5.0 0.2 3.7 3.0 0.0 +13 C py 1.4 5.4 7.4 11.2 1.5 4.7 +14 H s 0.3 4.6 1.4 0.3 1.0 0.0 +15 C s 0.0 0.3 1.0 6.9 2.2 0.3 +15 C pz 0.2 1.4 3.8 6.3 1.2 1.0 +15 C px 0.5 2.4 3.6 4.1 0.6 0.9 +15 C py 1.8 7.7 0.0 7.7 3.3 0.0 +16 H s 0.3 4.1 2.3 0.5 0.0 0.5 +17 H s 1.4 4.2 0.7 0.1 0.2 0.1 +18 C s 0.7 0.9 0.0 2.2 0.5 2.3 +18 C pz 2.2 0.7 0.0 0.0 3.6 3.3 +18 C px 0.9 1.0 0.1 0.0 1.8 3.7 +18 C py 11.0 1.5 6.4 0.6 7.5 3.1 +19 H s 0.2 0.8 0.4 0.1 0.1 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9982 6.0000 0.0018 3.9798 3.9798 -0.0000 + 1 C 6.0628 6.0000 -0.0628 3.9787 3.9787 0.0000 + 2 C 6.0626 6.0000 -0.0626 3.9779 3.9779 0.0000 + 3 C 5.9976 6.0000 0.0024 3.9770 3.9770 -0.0000 + 4 C 6.0656 6.0000 -0.0656 3.9783 3.9783 -0.0000 + 5 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 6 H 0.9378 1.0000 0.0622 0.9961 0.9961 -0.0000 + 7 H 0.9396 1.0000 0.0604 0.9964 0.9964 -0.0000 + 8 C 6.0566 6.0000 -0.0566 3.9657 3.9657 -0.0000 + 9 C 6.1165 6.0000 -0.1165 3.9668 3.9668 -0.0000 + 10 H 0.9421 1.0000 0.0579 0.9966 0.9966 0.0000 + 11 H 0.9387 1.0000 0.0613 0.9962 0.9962 0.0000 + 12 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 13 C 6.0567 6.0000 -0.0567 3.9762 3.9762 -0.0000 + 14 H 0.9397 1.0000 0.0603 0.9964 0.9964 0.0000 + 15 C 6.1316 6.0000 -0.1316 3.9751 3.9751 -0.0000 + 16 H 0.9381 1.0000 0.0619 0.9962 0.9962 0.0000 + 17 H 0.9361 1.0000 0.0639 0.9959 0.9959 -0.0000 + 18 C 6.0631 6.0000 -0.0631 3.9784 3.9784 -0.0000 + 19 H 0.9391 1.0000 0.0609 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3822 B( 0-C , 3-C ) : 0.1068 B( 0-C , 13-C ) : 1.0344 +B( 0-C , 18-C ) : 1.3983 B( 1-C , 2-C ) : 1.4661 B( 1-C , 4-C ) : 0.1052 +B( 1-C , 5-H ) : 0.9692 B( 2-C , 3-C ) : 1.3813 B( 2-C , 6-H ) : 0.9693 +B( 2-C , 18-C ) : 0.1052 B( 3-C , 4-C ) : 1.3985 B( 3-C , 8-C ) : 1.0313 +B( 4-C , 7-H ) : 0.9704 B( 4-C , 18-C ) : 1.4478 B( 8-C , 9-C ) : 1.9330 +B( 8-C , 11-H ) : 0.9670 B( 9-C , 10-H ) : 0.9735 B( 9-C , 12-H ) : 0.9763 +B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-C ) : 1.9431 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.311 sec +Sum of individual times .... 7.134 sec ( 97.6%) + +Fock matrix formation .... 7.117 sec ( 97.3%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.766913134485 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001133493 -0.001194132 -0.000987845 + 2 C : -0.001186103 0.000680368 0.000295927 + 3 C : -0.005841318 -0.001354649 -0.006006166 + 4 C : 0.026702956 -0.001162502 0.022272629 + 5 C : -0.004569049 -0.000508501 -0.004767828 + 6 H : -0.000760921 -0.000304116 0.001471920 + 7 H : -0.003436840 0.000998780 0.003253732 + 8 H : -0.000259575 -0.000099040 -0.000183439 + 9 C : -0.007996377 -0.026520650 -0.068297408 + 10 C : -0.007643746 0.037432319 0.022931675 + 11 H : -0.013098376 -0.009248552 0.037656704 + 12 H : 0.013254255 0.003028519 -0.005276319 + 13 H : 0.002454371 -0.001493486 -0.000136748 + 14 C : -0.000173591 0.000187299 0.000377021 + 15 H : 0.001356135 -0.000567348 -0.001391647 + 16 C : 0.000480222 -0.000031046 -0.000529441 + 17 H : -0.001511761 0.000418774 0.001343076 + 18 H : 0.000358422 -0.000497091 -0.000233988 + 19 C : -0.000119361 0.000587239 -0.001196466 + 20 H : 0.000857164 -0.000352184 -0.000595390 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1033646524 +RMS gradient ... 0.0133443192 +MAX gradient ... 0.0682974076 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.887 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.739 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.766913134 Eh +Current gradient norm .... 0.103364652 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.932084905 +Lowest eigenvalues of augmented Hessian: + -0.017279746 0.012186090 0.021144122 0.022244071 0.025375267 +Length of the computed step .... 0.388633993 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.017280 + iter: 1 x= -0.026144 g= 6.885478 f(x)= 0.061036 + iter: 2 x= -0.030668 g= 3.638935 f(x)= 0.016462 + iter: 3 x= -0.031430 g= 2.763292 f(x)= 0.002106 + iter: 4 x= -0.031447 g= 2.645246 f(x)= 0.000045 + iter: 5 x= -0.031447 g= 2.642666 f(x)= 0.000000 + iter: 6 x= -0.031447 g= 2.642665 f(x)= 0.000000 +The output lambda is .... -0.031447 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0487270890 RMS(Int)= 0.0315549157 + Iter 1: RMS(Cart)= 0.0029738124 RMS(Int)= 0.0013328482 + Iter 2: RMS(Cart)= 0.0002226679 RMS(Int)= 0.0001559906 + Iter 3: RMS(Cart)= 0.0000259998 RMS(Int)= 0.0000167110 + Iter 4: RMS(Cart)= 0.0000024322 RMS(Int)= 0.0000019004 + Iter 5: RMS(Cart)= 0.0000003038 RMS(Int)= 0.0000001975 + Iter 6: RMS(Cart)= 0.0000000294 RMS(Int)= 0.0000000228 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000843991 RMS(Int)= 0.0002824540 + Iter 1: RMS(Cart)= 0.0000447054 RMS(Int)= 0.0001496143 + Iter 2: RMS(Cart)= 0.0000236802 RMS(Int)= 0.0000792502 + Iter 3: RMS(Cart)= 0.0000125433 RMS(Int)= 0.0000419786 + Iter 4: RMS(Cart)= 0.0000066442 RMS(Int)= 0.0000222360 + Iter 5: RMS(Cart)= 0.0000035194 RMS(Int)= 0.0000117784 + Iter 6: RMS(Cart)= 0.0000018642 RMS(Int)= 0.0000062390 + Iter 7: RMS(Cart)= 0.0000009875 RMS(Int)= 0.0000033048 + Iter 8: RMS(Cart)= 0.0000005231 RMS(Int)= 0.0000017505 + Iter 9: RMS(Cart)= 0.0000002771 RMS(Int)= 0.0000009273 + Iter 10: RMS(Cart)= 0.0000001468 RMS(Int)= 0.0000004912 + Iter 11: RMS(Cart)= 0.0000000777 RMS(Int)= 0.0000002602 + Iter 12: RMS(Cart)= 0.0000000412 RMS(Int)= 0.0000001378 + Iter 13: RMS(Cart)= 0.0000000218 RMS(Int)= 0.0000000730 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0087408780 0.0001000000 NO + MAX gradient 0.0669558462 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1637534023 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0624 Max(Angles) 1.91 + Max(Dihed) 9.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4001 0.003853 -0.0032 1.3969 + 2. B(C 2,C 1) 1.3820 0.001065 -0.0009 1.3811 + 3. B(C 3,C 2) 1.4007 0.003347 -0.0029 1.3978 + 4. B(C 4,C 3) 1.3953 0.000818 -0.0007 1.3946 + 5. B(H 5,C 1) 1.0831 0.001494 -0.0020 1.0811 + 6. B(H 6,C 2) 1.0868 0.004755 -0.0064 1.0804 + 7. B(H 7,C 4) 1.0825 -0.000066 0.0001 1.0826 + 8. B(C 8,C 3) 1.5072 0.006746 -0.0082 1.4990 + 9. B(C 9,C 8) 1.3605 0.066956 -0.0487 1.3119 + 10. B(H 10,C 9) 1.1293 0.040495 -0.0624 1.0668 + 11. B(H 11,C 8) 1.0964 0.011093 -0.0153 1.0811 + 12. B(H 12,C 9) 1.0814 -0.001624 0.0021 1.0836 + 13. B(C 13,C 0) 1.4968 0.000583 -0.0007 1.4961 + 14. B(H 14,C 13) 1.0866 0.002024 -0.0027 1.0839 + 15. B(C 15,C 13) 1.3141 0.000697 -0.0004 1.3137 + 16. B(H 16,C 15) 1.0826 0.002062 -0.0027 1.0798 + 17. B(H 17,C 15) 1.0818 0.000589 -0.0008 1.0810 + 18. B(C 18,C 0) 1.3956 0.001364 -0.0010 1.3945 + 19. B(C 18,C 4) 1.3830 0.000070 -0.0000 1.3830 + 20. B(H 19,C 18) 1.0837 0.001083 -0.0014 1.0823 + 21. A(C 13,C 0,C 18) 119.12 -0.000609 0.07 119.20 + 22. A(C 1,C 0,C 18) 117.89 0.000370 -0.03 117.85 + 23. A(C 1,C 0,C 13) 122.98 0.000231 -0.04 122.95 + 24. A(C 0,C 1,C 2) 121.11 0.000029 -0.01 121.10 + 25. A(C 0,C 1,H 5) 120.07 0.000615 -0.09 119.98 + 26. A(C 2,C 1,H 5) 118.81 -0.000646 0.10 118.91 + 27. A(C 1,C 2,H 6) 119.01 -0.000067 0.04 119.05 + 28. A(C 1,C 2,C 3) 120.80 -0.001673 0.20 120.99 + 29. A(C 3,C 2,H 6) 120.19 0.001736 -0.23 119.96 + 30. A(C 2,C 3,C 8) 121.90 -0.001214 0.39 122.29 + 31. A(C 4,C 3,C 8) 119.16 -0.000975 0.35 119.52 + 32. A(C 2,C 3,C 4) 117.87 0.001119 -0.05 117.82 + 33. A(C 3,C 4,H 7) 119.37 -0.000123 0.01 119.38 + 34. A(H 7,C 4,C 18) 119.53 -0.000173 0.02 119.55 + 35. A(C 3,C 4,C 18) 121.10 0.000296 -0.04 121.06 + 36. A(C 3,C 8,C 9) 122.91 -0.011694 1.91 124.82 + 37. A(C 3,C 8,H 11) 114.82 0.001372 0.35 115.17 + 38. A(C 9,C 8,H 11) 120.07 0.007596 -0.74 119.32 + 39. A(H 10,C 9,H 12) 114.78 -0.003380 0.58 115.36 + 40. A(C 8,C 9,H 10) 125.49 0.009087 -1.39 124.10 + 41. A(C 8,C 9,H 12) 119.73 -0.005705 0.81 120.54 + 42. A(C 0,C 13,H 14) 114.21 0.000280 -0.04 114.17 + 43. A(C 0,C 13,C 15) 126.79 -0.000545 0.07 126.86 + 44. A(H 14,C 13,C 15) 119.00 0.000266 -0.03 118.97 + 45. A(C 13,C 15,H 16) 123.16 0.000183 -0.02 123.14 + 46. A(C 13,C 15,H 17) 121.17 -0.000383 0.06 121.22 + 47. A(H 16,C 15,H 17) 115.67 0.000200 -0.03 115.64 + 48. A(C 0,C 18,C 4) 121.00 -0.000360 0.07 121.07 + 49. A(C 0,C 18,H 19) 119.40 0.000234 -0.04 119.36 + 50. A(C 4,C 18,H 19) 119.59 0.000124 -0.02 119.57 + 51. D(C 2,C 1,C 0,C 13) -179.84 0.000080 -0.04 -179.88 + 52. D(C 2,C 1,C 0,C 18) -0.93 -0.000391 0.28 -0.66 + 53. D(H 5,C 1,C 0,C 13) -0.64 -0.000136 0.02 -0.62 + 54. D(H 5,C 1,C 0,C 18) 178.26 -0.000607 0.34 178.60 + 55. D(C 3,C 2,C 1,H 5) 178.45 -0.000953 0.68 179.14 + 56. D(C 3,C 2,C 1,C 0) -2.34 -0.001157 0.75 -1.59 + 57. D(H 6,C 2,C 1,H 5) -0.84 -0.000631 0.46 -0.38 + 58. D(H 6,C 2,C 1,C 0) 178.37 -0.000835 0.52 178.89 + 59. D(C 4,C 3,C 2,H 6) -175.25 0.002237 -1.37 -176.62 + 60. D(C 4,C 3,C 2,C 1) 5.46 0.002576 -1.60 3.86 + 61. D(C 8,C 3,C 2,H 6) -7.16 -0.003774 2.49 -4.66 + 62. D(C 8,C 3,C 2,C 1) 173.56 -0.003435 2.26 175.82 + 63. D(H 7,C 4,C 3,C 2) 175.33 -0.002471 1.59 176.92 + 64. D(H 7,C 4,C 3,C 8) 6.90 0.003408 -2.17 4.73 + 65. D(C 18,C 4,C 3,C 2) -5.45 -0.002498 1.47 -3.98 + 66. D(C 18,C 4,C 3,C 8) -173.89 0.003382 -2.29 -176.18 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.007485 0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -159.32 0.001638 3.87 -155.46 + 69. D(H 11,C 8,C 3,C 2) -164.18 -0.001206 5.52 -158.67 + 70. D(H 11,C 8,C 3,C 4) 3.77 -0.007052 9.38 13.15 + 71. D(H 10,C 9,C 8,C 3) -8.68 -0.004242 2.18 -6.50 + 72. D(H 10,C 9,C 8,H 11) -170.92 0.006120 -3.82 -174.74 + 73. D(H 12,C 9,C 8,C 3) 171.37 -0.007030 4.62 175.99 + 74. D(H 12,C 9,C 8,H 11) 9.14 0.003331 -1.38 7.75 + 75. D(H 14,C 13,C 0,C 1) 179.84 -0.000187 0.09 179.92 + 76. D(H 14,C 13,C 0,C 18) 0.95 0.000279 -0.23 0.71 + 77. D(C 15,C 13,C 0,C 1) -0.12 -0.000133 0.04 -0.08 + 78. D(C 15,C 13,C 0,C 18) -179.01 0.000332 -0.28 -179.29 + 79. D(H 16,C 15,C 13,C 0) 0.05 0.000062 -0.04 0.02 + 80. D(H 16,C 15,C 13,H 14) -179.90 0.000117 -0.09 -179.99 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000010 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) 0.07 0.000065 -0.05 0.02 + 83. D(C 4,C 18,C 0,C 1) 0.96 0.000586 -0.42 0.54 + 84. D(H 19,C 18,C 4,C 3) -178.43 0.000704 -0.41 -178.85 + 85. D(H 19,C 18,C 0,C 1) -178.30 0.000745 -0.48 -178.78 + 86. D(H 19,C 18,C 0,C 13) 0.65 0.000302 -0.17 0.47 + 87. D(C 0,C 18,C 4,C 3) 2.31 0.000863 -0.47 1.84 + 88. D(C 4,C 18,C 0,C 13) 179.91 0.000143 -0.12 179.79 + 89. D(C 0,C 18,C 4,H 7) -178.48 0.000837 -0.58 -179.07 + 90. D(H 19,C 18,C 4,H 7) 0.78 0.000678 -0.53 0.25 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.361591 -1.367536 -0.231585 + C -0.577564 -0.792271 0.627622 + C -0.793638 0.571800 0.637838 + C -0.055307 1.423934 -0.188493 + C 0.846395 0.844238 -1.080689 + H -1.157986 -1.418414 1.290809 + H -1.541042 0.979513 1.303029 + H 1.394688 1.476452 -1.767475 + C -0.328413 2.895728 -0.267821 + C -0.757480 3.631149 0.730198 + H -1.052251 3.239771 1.677878 + H 0.031183 3.380919 -1.164545 + H -0.870823 4.702638 0.615328 + C 0.627043 -2.839150 -0.279022 + H 1.383432 -3.130725 -0.998541 + C 0.046571 -3.768335 0.445877 + H -0.714465 -3.553803 1.181299 + H 0.310373 -4.810935 0.336277 + C 1.064268 -0.521518 -1.088968 + H 1.783426 -0.943454 -1.779015 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.683308 -2.584269 -0.437632 + 1 C 6.0000 0 12.011 -1.091437 -1.497176 1.186034 + 2 C 6.0000 0 12.011 -1.499759 1.080546 1.205338 + 3 C 6.0000 0 12.011 -0.104514 2.690845 -0.356200 + 4 C 6.0000 0 12.011 1.599455 1.595378 -2.042207 + 5 H 1.0000 0 1.008 -2.188277 -2.680414 2.439275 + 6 H 1.0000 0 1.008 -2.912148 1.851011 2.462367 + 7 H 1.0000 0 1.008 2.635578 2.790090 -3.340044 + 8 C 6.0000 0 12.011 -0.620611 5.472133 -0.506109 + 9 C 6.0000 0 12.011 -1.431429 6.861877 1.379875 + 10 H 1.0000 0 1.008 -1.988467 6.122280 3.170731 + 11 H 1.0000 0 1.008 0.058928 6.389012 -2.200670 + 12 H 1.0000 0 1.008 -1.645617 8.886698 1.162801 + 13 C 6.0000 0 12.011 1.184940 -5.365217 -0.527276 + 14 H 1.0000 0 1.008 2.614308 -5.916212 -1.886968 + 15 C 6.0000 0 12.011 0.088006 -7.121122 0.842585 + 16 H 1.0000 0 1.008 -1.350144 -6.715714 2.232331 + 17 H 1.0000 0 1.008 0.586519 -9.091349 0.635472 + 18 C 6.0000 0 12.011 2.011175 -0.985526 -2.057852 + 19 H 1.0000 0 1.008 3.370187 -1.782871 -3.361851 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396846014631 0.00000000 0.00000000 + C 2 1 0 1.381116645514 121.09676358 0.00000000 + C 3 2 1 1.397886855509 121.00138127 358.40346073 + C 4 3 2 1.394678372529 117.79191782 3.86836461 + H 2 1 3 1.081092803459 119.98526325 179.26150440 + H 3 2 1 1.080426854191 119.04428622 178.88647699 + H 5 4 3 1.082587066587 119.37628685 176.91517914 + C 4 3 2 1.499019282811 122.24695688 175.81717036 + C 9 4 3 1.311863115933 124.73209864 32.72726830 + H 10 9 4 1.066848042962 124.09035839 353.48299474 + H 9 4 3 1.081125803138 115.08278559 201.36476752 + H 10 9 4 1.083572865217 120.52426445 175.97240097 + C 1 2 3 1.496116181051 122.94824192 180.12183244 + H 14 1 2 1.083903490922 114.17102273 179.92365482 + C 14 1 2 1.313701654949 126.85739927 359.92179563 + H 16 14 1 1.079835503463 123.14033297 0.00000000 + H 16 14 1 1.081025997233 121.22431027 180.01866110 + C 5 4 3 1.383049121569 121.07295610 356.01047742 + H 19 5 4 1.082304523227 119.56867615 181.15495799 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639656418912 0.00000000 0.00000000 + C 2 1 0 2.609932219021 121.09676358 0.00000000 + C 3 2 1 2.641623323121 121.00138127 358.40346073 + C 4 3 2 2.635560168982 117.79191782 3.86836461 + H 2 1 3 2.042969323890 119.98526325 179.26150440 + H 3 2 1 2.041710862155 119.04428622 178.88647699 + H 5 4 3 2.045793071974 119.37628685 176.91517914 + C 4 3 2 2.832735913980 122.24695688 175.81717036 + C 9 4 3 2.479062014306 124.73209864 32.72726830 + H 10 9 4 2.016050627709 124.09035839 353.48299474 + H 9 4 3 2.043031684246 115.08278559 201.36476752 + H 10 9 4 2.047655961408 120.52426445 175.97240097 + C 1 2 3 2.827249846714 122.94824192 180.12183244 + H 14 1 2 2.048280753443 114.17102273 179.92365482 + C 14 1 2 2.482536349532 126.85739927 359.92179563 + H 16 14 1 2.040593371229 123.14033297 0.00000000 + H 16 14 1 2.042843078419 121.22431027 180.01866110 + C 5 4 3 2.613584069525 121.07295610 356.01047742 + H 19 5 4 2.045259142403 119.56867615 181.15495799 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.688e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7718354148 0.000000000000 0.00693438 0.00036779 0.0249294 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77248992 -0.0006545041 0.002388 0.002388 0.023242 0.001181 + *** Restarting incremental Fock matrix formation *** + 2 -379.77470367 -0.0022137526 0.003000 0.003721 0.010895 0.000490 + 3 -379.77503996 -0.0003362840 0.001342 0.002850 0.007661 0.000326 + 4 -379.77510825 -0.0000682974 0.000216 0.000249 0.001402 0.000051 + 5 -379.77510988 -0.0000016238 0.000103 0.000089 0.000644 0.000022 + 6 -379.77511029 -0.0000004095 0.000020 0.000030 0.000175 0.000006 + 7 -379.77511031 -0.0000000227 0.000007 0.000012 0.000020 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77511031 Eh -10334.20613 eV + Last Energy change ... -1.7648e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1633e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775110310714 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000337227 -0.000072451 -0.000480384 + 2 C : -0.000319181 0.000412713 0.000181628 + 3 C : -0.006189267 -0.001275315 -0.002924841 + 4 C : 0.016183937 0.004223493 0.014981140 + 5 C : -0.003524972 -0.000611341 -0.003169335 + 6 H : 0.000162952 0.000339762 0.000018112 + 7 H : 0.000943409 -0.001214796 -0.000539231 + 8 H : 0.000021109 0.000021778 0.000073497 + 9 C : -0.019899722 0.003539262 -0.015290072 + 10 C : 0.005481398 -0.013528056 0.014673570 + 11 H : 0.002857962 0.007180729 -0.011231753 + 12 H : 0.004492143 -0.000112414 0.005239418 + 13 H : -0.000548273 0.001556220 -0.001380373 + 14 C : 0.000557173 -0.000043626 -0.000472614 + 15 H : -0.000309386 0.000125885 0.000313417 + 16 C : -0.000572482 -0.000022377 0.000506248 + 17 H : 0.000328613 -0.000088383 -0.000361317 + 18 H : 0.000061808 0.000119654 -0.000049085 + 19 C : 0.000090680 -0.000600238 -0.000274264 + 20 H : -0.000155128 0.000049501 0.000186238 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0434732093 +RMS gradient ... 0.0056123672 +MAX gradient ... 0.0198997217 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.892 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775110311 Eh +Current gradient norm .... 0.043473209 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.941670483 +Lowest eigenvalues of augmented Hessian: + -0.003386611 0.012186168 0.020665046 0.021585811 0.024933186 +Length of the computed step .... 0.357382266 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003387 + iter: 1 x= -0.006667 g= 11.500855 f(x)= 0.037722 + iter: 2 x= -0.007596 g= 7.572442 f(x)= 0.007040 + iter: 3 x= -0.007651 g= 6.793860 f(x)= 0.000371 + iter: 4 x= -0.007651 g= 6.751561 f(x)= 0.000001 + iter: 5 x= -0.007651 g= 6.751429 f(x)= 0.000000 + iter: 6 x= -0.007651 g= 6.751429 f(x)= 0.000000 +The output lambda is .... -0.007651 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0522697539 RMS(Int)= 0.6629820624 + Iter 1: RMS(Cart)= 0.0031964907 RMS(Int)= 0.0016925888 + Iter 2: RMS(Cart)= 0.0003182573 RMS(Int)= 0.0002279434 + Iter 3: RMS(Cart)= 0.0000411649 RMS(Int)= 0.0000275190 + Iter 4: RMS(Cart)= 0.0000046825 RMS(Int)= 0.0000037183 + Iter 5: RMS(Cart)= 0.0000006305 RMS(Int)= 0.0000004413 + Iter 6: RMS(Cart)= 0.0000000737 RMS(Int)= 0.0000000589 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001082816 RMS(Int)= 0.0003948839 + Iter 1: RMS(Cart)= 0.0000591615 RMS(Int)= 0.0002157531 + Iter 2: RMS(Cart)= 0.0000323241 RMS(Int)= 0.0001178816 + Iter 3: RMS(Cart)= 0.0000176610 RMS(Int)= 0.0000644074 + Iter 4: RMS(Cart)= 0.0000096495 RMS(Int)= 0.0000351906 + Iter 5: RMS(Cart)= 0.0000052723 RMS(Int)= 0.0000192272 + Iter 6: RMS(Cart)= 0.0000028806 RMS(Int)= 0.0000105053 + Iter 7: RMS(Cart)= 0.0000015739 RMS(Int)= 0.0000057398 + Iter 8: RMS(Cart)= 0.0000008599 RMS(Int)= 0.0000031361 + Iter 9: RMS(Cart)= 0.0000004698 RMS(Int)= 0.0000017135 + Iter 10: RMS(Cart)= 0.0000002567 RMS(Int)= 0.0000009362 + Iter 11: RMS(Cart)= 0.0000001403 RMS(Int)= 0.0000005115 + Iter 12: RMS(Cart)= 0.0000000766 RMS(Int)= 0.0000002795 + Iter 13: RMS(Cart)= 0.0000000419 RMS(Int)= 0.0000001527 + Iter 14: RMS(Cart)= 0.0000000229 RMS(Int)= 0.0000000834 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0081971762 0.0000050000 NO + RMS gradient 0.0018893800 0.0001000000 NO + MAX gradient 0.0134010880 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1963386139 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0183 Max(Angles) 1.07 + Max(Dihed) 11.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3968 0.000463 -0.0004 1.3964 + 2. B(C 2,C 1) 1.3811 -0.000429 0.0003 1.3814 + 3. B(C 3,C 2) 1.3979 0.001874 -0.0019 1.3960 + 4. B(C 4,C 3) 1.3947 0.000337 -0.0005 1.3942 + 5. B(H 5,C 1) 1.0811 -0.000273 0.0003 1.0814 + 6. B(H 6,C 2) 1.0804 -0.001443 0.0017 1.0821 + 7. B(H 7,C 4) 1.0826 -0.000023 0.0000 1.0826 + 8. B(C 8,C 3) 1.4990 0.000471 -0.0010 1.4980 + 9. B(C 9,C 8) 1.3119 -0.003666 0.0001 1.3119 + 10. B(H 10,C 9) 1.0668 -0.013401 0.0183 1.0851 + 11. B(H 11,C 8) 1.0811 -0.002902 0.0033 1.0845 + 12. B(H 12,C 9) 1.0836 0.001743 -0.0023 1.0813 + 13. B(C 13,C 0) 1.4961 -0.000076 0.0001 1.4962 + 14. B(H 14,C 13) 1.0839 -0.000458 0.0005 1.0844 + 15. B(C 15,C 13) 1.3137 0.000127 -0.0001 1.3136 + 16. B(H 16,C 15) 1.0798 -0.000495 0.0005 1.0804 + 17. B(H 17,C 15) 1.0810 -0.000095 0.0001 1.0811 + 18. B(C 18,C 0) 1.3945 -0.000436 0.0005 1.3950 + 19. B(C 18,C 4) 1.3830 0.000243 -0.0002 1.3829 + 20. B(H 19,C 18) 1.0823 -0.000241 0.0003 1.0826 + 21. A(C 13,C 0,C 18) 119.20 -0.000084 -0.00 119.20 + 22. A(C 1,C 0,C 18) 117.85 0.000057 0.03 117.88 + 23. A(C 1,C 0,C 13) 122.95 0.000024 -0.02 122.92 + 24. A(C 0,C 1,C 2) 121.10 0.000378 -0.04 121.06 + 25. A(C 0,C 1,H 5) 119.99 0.000013 -0.02 119.97 + 26. A(C 2,C 1,H 5) 118.91 -0.000393 0.06 118.97 + 27. A(C 1,C 2,H 6) 119.04 -0.000614 0.12 119.17 + 28. A(C 1,C 2,C 3) 121.00 -0.000282 0.01 121.01 + 29. A(C 3,C 2,H 6) 119.95 0.000895 -0.13 119.83 + 30. A(C 2,C 3,C 8) 122.25 0.001066 0.17 122.42 + 31. A(C 4,C 3,C 8) 119.47 -0.000934 0.45 119.92 + 32. A(C 2,C 3,C 4) 117.79 -0.000616 0.24 118.03 + 33. A(C 3,C 4,H 7) 119.38 -0.000257 0.06 119.43 + 34. A(H 7,C 4,C 18) 119.54 -0.000172 0.04 119.59 + 35. A(C 3,C 4,C 18) 121.07 0.000426 -0.10 120.98 + 36. A(C 3,C 8,C 9) 124.73 -0.003906 1.07 125.80 + 37. A(C 3,C 8,H 11) 115.08 0.002141 0.24 115.32 + 38. A(C 9,C 8,H 11) 119.22 0.000673 0.38 119.60 + 39. A(H 10,C 9,H 12) 115.34 -0.000980 0.21 115.55 + 40. A(C 8,C 9,H 10) 124.09 0.004029 -0.71 123.38 + 41. A(C 8,C 9,H 12) 120.52 -0.003079 0.50 121.03 + 42. A(C 0,C 13,H 14) 114.17 0.000060 -0.01 114.16 + 43. A(C 0,C 13,C 15) 126.86 -0.000124 0.02 126.88 + 44. A(H 14,C 13,C 15) 118.97 0.000063 -0.01 118.96 + 45. A(C 13,C 15,H 16) 123.14 0.000053 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.22 -0.000134 0.02 121.25 + 47. A(H 16,C 15,H 17) 115.64 0.000081 -0.02 115.62 + 48. A(C 0,C 18,C 4) 121.07 -0.000071 0.03 121.10 + 49. A(C 0,C 18,H 19) 119.36 -0.000023 -0.01 119.36 + 50. A(C 4,C 18,H 19) 119.57 0.000092 -0.02 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.88 0.000073 -0.11 -179.98 + 52. D(C 2,C 1,C 0,C 18) -0.66 -0.000244 0.32 -0.34 + 53. D(H 5,C 1,C 0,C 13) -0.62 -0.000164 0.12 -0.49 + 54. D(H 5,C 1,C 0,C 18) 178.60 -0.000481 0.55 179.15 + 55. D(C 3,C 2,C 1,H 5) 179.13 -0.000620 0.76 179.90 + 56. D(C 3,C 2,C 1,C 0) -1.60 -0.000852 0.99 -0.61 + 57. D(H 6,C 2,C 1,H 5) -0.38 -0.000321 0.34 -0.04 + 58. D(H 6,C 2,C 1,C 0) 178.89 -0.000552 0.57 179.46 + 59. D(C 4,C 3,C 2,H 6) -176.62 0.001474 -1.69 -178.31 + 60. D(C 4,C 3,C 2,C 1) 3.87 0.001784 -2.12 1.75 + 61. D(C 8,C 3,C 2,H 6) -4.67 -0.002596 3.14 -1.53 + 62. D(C 8,C 3,C 2,C 1) 175.82 -0.002287 2.72 178.53 + 63. D(H 7,C 4,C 3,C 2) 176.92 -0.001476 1.79 178.70 + 64. D(H 7,C 4,C 3,C 8) 4.74 0.002311 -2.88 1.86 + 65. D(C 18,C 4,C 3,C 2) -3.99 -0.001713 2.01 -1.98 + 66. D(C 18,C 4,C 3,C 8) -176.17 0.002074 -2.66 -178.83 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.005850 0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -155.45 0.001742 4.87 -150.58 + 69. D(H 11,C 8,C 3,C 2) -158.64 -0.000380 6.38 -152.26 + 70. D(H 11,C 8,C 3,C 4) 13.18 -0.004488 11.25 24.43 + 71. D(H 10,C 9,C 8,C 3) -6.52 -0.003448 3.66 -2.86 + 72. D(H 10,C 9,C 8,H 11) -174.72 0.002897 -3.03 -177.74 + 73. D(H 12,C 9,C 8,C 3) 175.97 -0.002541 2.60 178.57 + 74. D(H 12,C 9,C 8,H 11) 7.77 0.003803 -4.08 3.69 + 75. D(H 14,C 13,C 0,C 1) 179.92 -0.000116 0.08 180.00 + 76. D(H 14,C 13,C 0,C 18) 0.71 0.000205 -0.36 0.36 + 77. D(C 15,C 13,C 0,C 1) -0.08 -0.000101 0.05 -0.03 + 78. D(C 15,C 13,C 0,C 18) -179.29 0.000220 -0.38 -179.67 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000018 -0.02 0.00 + 80. D(H 16,C 15,C 13,H 14) -179.99 0.000034 -0.04 -180.03 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000011 -0.01 -179.99 + 82. D(H 17,C 15,C 13,H 14) 0.02 0.000027 -0.03 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.54 0.000342 -0.44 0.10 + 84. D(H 19,C 18,C 4,C 3) -178.85 0.000506 -0.56 -179.40 + 85. D(H 19,C 18,C 0,C 1) -178.77 0.000521 -0.64 -179.42 + 86. D(H 19,C 18,C 0,C 13) 0.47 0.000217 -0.23 0.24 + 87. D(C 0,C 18,C 4,C 3) 1.84 0.000686 -0.76 1.09 + 88. D(C 4,C 18,C 0,C 13) 179.79 0.000038 -0.03 179.76 + 89. D(C 0,C 18,C 4,H 7) -179.06 0.000448 -0.53 -179.60 + 90. D(H 19,C 18,C 4,H 7) 0.25 0.000268 -0.33 -0.09 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.357995 -1.367010 -0.233914 + C -0.597133 -0.794597 0.608540 + C -0.820925 0.568551 0.609678 + C -0.090208 1.418687 -0.222467 + C 0.846296 0.845034 -1.081589 + H -1.181195 -1.421852 1.267906 + H -1.575043 0.978350 1.268674 + H 1.411307 1.479658 -1.752475 + C -0.332843 2.896223 -0.266994 + C -0.715069 3.636432 0.746535 + H -0.940527 3.233771 1.728639 + H -0.088794 3.372931 -1.210018 + H -0.846967 4.704231 0.638565 + C 0.634340 -2.836997 -0.269988 + H 1.404287 -3.126652 -0.976522 + C 0.049638 -3.766945 0.450334 + H -0.724218 -3.554271 1.173596 + H 0.322202 -4.808305 0.349892 + C 1.073573 -0.519028 -1.079142 + H 1.813285 -0.938212 -1.749250 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.676512 -2.583275 -0.442033 + 1 C 6.0000 0 12.011 -1.128418 -1.501571 1.149973 + 2 C 6.0000 0 12.011 -1.551324 1.074406 1.152124 + 3 C 6.0000 0 12.011 -0.170469 2.680930 -0.420401 + 4 C 6.0000 0 12.011 1.599267 1.596883 -2.043906 + 5 H 1.0000 0 1.008 -2.232135 -2.686910 2.395995 + 6 H 1.0000 0 1.008 -2.976401 1.848814 2.397447 + 7 H 1.0000 0 1.008 2.666984 2.796148 -3.311698 + 8 C 6.0000 0 12.011 -0.628982 5.473068 -0.504546 + 9 C 6.0000 0 12.011 -1.351284 6.871860 1.410747 + 10 H 1.0000 0 1.008 -1.777339 6.110942 3.266655 + 11 H 1.0000 0 1.008 -0.167797 6.373916 -2.286602 + 12 H 1.0000 0 1.008 -1.600536 8.889708 1.206714 + 13 C 6.0000 0 12.011 1.198729 -5.361147 -0.510204 + 14 H 1.0000 0 1.008 2.653718 -5.908516 -1.845360 + 15 C 6.0000 0 12.011 0.093803 -7.118495 0.851008 + 16 H 1.0000 0 1.008 -1.368573 -6.716598 2.217775 + 17 H 1.0000 0 1.008 0.608873 -9.086379 0.661200 + 18 C 6.0000 0 12.011 2.028759 -0.980820 -2.039283 + 19 H 1.0000 0 1.008 3.426613 -1.772963 -3.305603 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396300178069 0.00000000 0.00000000 + C 2 1 0 1.381396862507 121.05420551 0.00000000 + C 3 2 1 1.396117034127 121.03772613 359.38576218 + C 4 3 2 1.394348539290 117.92139988 1.75464451 + H 2 1 3 1.081360280360 119.97103720 179.48508142 + H 3 2 1 1.082084383480 119.15108574 179.44480041 + H 5 4 3 1.082623742185 119.41783497 178.69993062 + C 4 3 2 1.497987034581 122.24611074 178.51215945 + C 9 4 3 1.311963248664 125.50137493 32.72726770 + H 10 9 4 1.085124975815 123.39160927 357.12618540 + H 9 4 3 1.084483267329 115.02211586 207.77784014 + H 10 9 4 1.081318684027 121.03395069 178.55779127 + C 1 2 3 1.496171185519 122.93356332 180.01988085 + H 14 1 2 1.084393073226 114.16026826 179.99722616 + C 14 1 2 1.313600386097 126.87808783 359.97104688 + H 16 14 1 1.080366166453 123.13224083 0.00000000 + H 16 14 1 1.081114443380 121.24784503 180.01114159 + C 5 4 3 1.382868863279 121.00504048 358.01086988 + H 19 5 4 1.082559293176 119.54824190 180.60493733 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638624937296 0.00000000 0.00000000 + C 2 1 0 2.610461752396 121.05420551 0.00000000 + C 3 2 1 2.638278845403 121.03772613 359.38576218 + C 4 3 2 2.634936874491 117.92139988 1.75464451 + H 2 1 3 2.043474781981 119.97103720 179.48508142 + H 3 2 1 2.044843138570 119.15108574 179.44480041 + H 5 4 3 2.045862378811 119.41783497 178.69993062 + C 4 3 2 2.830785247522 122.24611074 178.51215945 + C 9 4 3 2.479251237744 125.50137493 32.72726770 + H 10 9 4 2.050589025369 123.39160927 357.12618540 + H 9 4 3 2.049376372071 115.02211586 207.77784014 + H 10 9 4 2.043396176304 121.03395069 178.55779127 + C 1 2 3 2.827353790095 122.93356332 180.01988085 + H 14 1 2 2.049205929918 114.16026826 179.99722616 + C 14 1 2 2.482344979137 126.87808783 359.97104688 + H 16 14 1 2.041596178951 123.13224083 0.00000000 + H 16 14 1 2.043010217416 121.24784503 180.01114159 + C 5 4 3 2.613243430725 121.00504048 358.01086988 + H 19 5 4 2.045740587833 119.54824190 180.60493733 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7725520507 0.000000000000 0.00843516 0.00039516 0.0293944 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77337304 -0.0008209879 0.002977 0.002977 0.027767 0.001285 + *** Restarting incremental Fock matrix formation *** + 2 -379.77622560 -0.0028525629 0.003742 0.004628 0.013024 0.000552 + 3 -379.77669343 -0.0004678296 0.001694 0.003596 0.008978 0.000376 + 4 -379.77679289 -0.0000994558 0.000258 0.000250 0.000982 0.000043 + 5 -379.77679470 -0.0000018161 0.000115 0.000151 0.000670 0.000032 + 6 -379.77679509 -0.0000003853 0.000034 0.000045 0.000127 0.000006 + 7 -379.77679511 -0.0000000249 0.000011 0.000014 0.000023 0.000001 + 8 -379.77679512 -0.0000000026 0.000003 0.000008 0.000016 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77679512 Eh -10334.25198 eV + Last Energy change ... -5.5400e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0691e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776795116468 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000223477 -0.000064043 -0.000522579 + 2 C : -0.000038028 0.000796827 0.000262139 + 3 C : -0.002402592 -0.001523259 -0.002433097 + 4 C : 0.006251943 0.002617148 0.005621712 + 5 C : -0.001391001 -0.000396988 -0.000941797 + 6 H : -0.000074783 0.000068293 -0.000028002 + 7 H : 0.000061926 -0.000484399 0.000363917 + 8 H : 0.000180784 0.000038646 0.000200357 + 9 C : -0.007990680 0.000664937 -0.004048781 + 10 C : 0.005832429 -0.001213938 -0.002301534 + 11 H : -0.001485698 -0.000169452 0.003740739 + 12 H : 0.001144343 0.000416532 0.000654056 + 13 H : -0.000440391 -0.000367411 -0.000802753 + 14 C : 0.000068543 0.000038812 -0.000020961 + 15 H : 0.000011499 0.000015481 0.000039517 + 16 C : -0.000120160 0.000000821 0.000067125 + 17 H : 0.000017597 0.000017921 -0.000001505 + 18 H : 0.000037138 0.000026668 -0.000044194 + 19 C : 0.000211774 -0.000456896 0.000255563 + 20 H : -0.000098120 -0.000025704 -0.000059923 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0153939128 +RMS gradient ... 0.0019873456 +MAX gradient ... 0.0079906799 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776795116 Eh +Current gradient norm .... 0.015393913 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993727470 +Lowest eigenvalues of augmented Hessian: + -0.000317020 0.012185235 0.018710065 0.021351928 0.024987809 +Length of the computed step .... 0.112534831 +The final length of the internal step .... 0.112534831 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0118622127 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0232476252 RMS(Int)= 0.9363273269 + Iter 1: RMS(Cart)= 0.0004215649 RMS(Int)= 0.0002264033 + Iter 2: RMS(Cart)= 0.0000137270 RMS(Int)= 0.0000078797 + Iter 3: RMS(Cart)= 0.0000004952 RMS(Int)= 0.0000003521 + Iter 4: RMS(Cart)= 0.0000000194 RMS(Int)= 0.0000000124 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000170960 RMS(Int)= 0.0000628452 + Iter 1: RMS(Cart)= 0.0000094131 RMS(Int)= 0.0000346027 + Iter 2: RMS(Cart)= 0.0000051829 RMS(Int)= 0.0000190523 + Iter 3: RMS(Cart)= 0.0000028537 RMS(Int)= 0.0000104903 + Iter 4: RMS(Cart)= 0.0000015713 RMS(Int)= 0.0000057760 + Iter 5: RMS(Cart)= 0.0000008651 RMS(Int)= 0.0000031803 + Iter 6: RMS(Cart)= 0.0000004763 RMS(Int)= 0.0000017511 + Iter 7: RMS(Cart)= 0.0000002623 RMS(Int)= 0.0000009641 + Iter 8: RMS(Cart)= 0.0000001444 RMS(Int)= 0.0000005309 + Iter 9: RMS(Cart)= 0.0000000795 RMS(Int)= 0.0000002923 + Iter 10: RMS(Cart)= 0.0000000438 RMS(Int)= 0.0000001609 + Iter 11: RMS(Cart)= 0.0000000241 RMS(Int)= 0.0000000886 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0016848058 0.0000050000 NO + RMS gradient 0.0006258254 0.0001000000 NO + MAX gradient 0.0037571701 0.0003000000 NO + RMS step 0.0118622127 0.0020000000 NO + MAX step 0.0675159034 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0056 Max(Angles) 0.53 + Max(Dihed) 3.87 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000190 -0.0002 1.3961 + 2. B(C 2,C 1) 1.3814 -0.000627 0.0006 1.3820 + 3. B(C 3,C 2) 1.3961 0.000950 -0.0012 1.3949 + 4. B(C 4,C 3) 1.3943 0.000196 -0.0003 1.3941 + 5. B(H 5,C 1) 1.0814 -0.000016 0.0001 1.0814 + 6. B(H 6,C 2) 1.0821 -0.000005 0.0002 1.0823 + 7. B(H 7,C 4) 1.0826 -0.000007 0.0000 1.0826 + 8. B(C 8,C 3) 1.4980 -0.000102 0.0000 1.4980 + 9. B(C 9,C 8) 1.3120 -0.001634 0.0014 1.3134 + 10. B(H 10,C 9) 1.0851 0.003757 -0.0056 1.0796 + 11. B(H 11,C 8) 1.0845 -0.000128 0.0006 1.0851 + 12. B(H 12,C 9) 1.0813 -0.000229 0.0001 1.0815 + 13. B(C 13,C 0) 1.4962 -0.000096 0.0001 1.4963 + 14. B(H 14,C 13) 1.0844 -0.000022 0.0001 1.0845 + 15. B(C 15,C 13) 1.3136 0.000009 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000010 0.0001 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000012 0.0000 1.0811 + 18. B(C 18,C 0) 1.3948 -0.000498 0.0006 1.3954 + 19. B(C 18,C 4) 1.3829 0.000254 -0.0003 1.3826 + 20. B(H 19,C 18) 1.0826 -0.000020 0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.21 0.000091 -0.02 119.18 + 22. A(C 1,C 0,C 18) 117.86 -0.000079 0.03 117.89 + 23. A(C 1,C 0,C 13) 122.93 -0.000012 -0.01 122.93 + 24. A(C 0,C 1,C 2) 121.05 0.000314 -0.05 121.01 + 25. A(C 0,C 1,H 5) 119.97 -0.000075 0.01 119.98 + 26. A(C 2,C 1,H 5) 118.97 -0.000239 0.04 119.02 + 27. A(C 1,C 2,H 6) 119.15 -0.000623 0.14 119.29 + 28. A(C 1,C 2,C 3) 121.04 0.000111 -0.02 121.01 + 29. A(C 3,C 2,H 6) 119.81 0.000512 -0.11 119.70 + 30. A(C 2,C 3,C 8) 122.25 0.001084 -0.10 122.14 + 31. A(C 4,C 3,C 8) 119.75 -0.000433 0.19 119.94 + 32. A(C 2,C 3,C 4) 117.92 -0.000729 0.17 118.09 + 33. A(C 3,C 4,H 7) 119.42 -0.000248 0.05 119.47 + 34. A(H 7,C 4,C 18) 119.57 -0.000213 0.05 119.62 + 35. A(C 3,C 4,C 18) 121.01 0.000459 -0.10 120.91 + 36. A(C 3,C 8,C 9) 125.50 -0.000295 0.16 125.67 + 37. A(C 3,C 8,H 11) 115.02 0.000476 -0.04 114.98 + 38. A(C 9,C 8,H 11) 119.30 -0.000334 0.12 119.41 + 39. A(H 10,C 9,H 12) 115.56 -0.000493 0.13 115.69 + 40. A(C 8,C 9,H 10) 123.39 0.002354 -0.53 122.86 + 41. A(C 8,C 9,H 12) 121.03 -0.001879 0.40 121.43 + 42. A(C 0,C 13,H 14) 114.16 0.000027 -0.01 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000066 0.01 126.89 + 44. A(H 14,C 13,C 15) 118.96 0.000039 -0.01 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000017 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.25 -0.000072 0.02 121.26 + 47. A(H 16,C 15,H 17) 115.62 0.000055 -0.01 115.61 + 48. A(C 0,C 18,C 4) 121.09 -0.000096 0.02 121.12 + 49. A(C 0,C 18,H 19) 119.36 0.000023 -0.01 119.35 + 50. A(C 4,C 18,H 19) 119.55 0.000071 -0.02 119.53 + 51. D(C 2,C 1,C 0,C 13) -179.98 0.000034 -0.06 -180.04 + 52. D(C 2,C 1,C 0,C 18) -0.34 -0.000055 -0.01 -0.35 + 53. D(H 5,C 1,C 0,C 13) -0.50 -0.000115 0.18 -0.32 + 54. D(H 5,C 1,C 0,C 18) 179.15 -0.000204 0.22 179.37 + 55. D(C 3,C 2,C 1,H 5) 179.90 -0.000206 0.25 180.14 + 56. D(C 3,C 2,C 1,C 0) -0.61 -0.000352 0.48 -0.14 + 57. D(H 6,C 2,C 1,H 5) -0.05 -0.000003 -0.16 -0.21 + 58. D(H 6,C 2,C 1,C 0) 179.44 -0.000150 0.07 179.51 + 59. D(C 4,C 3,C 2,H 6) -178.30 0.000509 -0.48 -178.78 + 60. D(C 4,C 3,C 2,C 1) 1.75 0.000713 -0.89 0.86 + 61. D(C 8,C 3,C 2,H 6) -1.55 -0.001104 1.57 0.03 + 62. D(C 8,C 3,C 2,C 1) 178.51 -0.000900 1.16 179.67 + 63. D(H 7,C 4,C 3,C 2) 178.70 -0.000483 0.45 179.15 + 64. D(H 7,C 4,C 3,C 8) 1.86 0.001037 -1.51 0.35 + 65. D(C 18,C 4,C 3,C 2) -1.99 -0.000707 0.88 -1.11 + 66. D(C 18,C 4,C 3,C 8) -178.83 0.000813 -1.08 -179.91 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.002930 -0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -150.57 0.001280 2.08 -148.49 + 69. D(H 11,C 8,C 3,C 2) -152.22 0.000820 1.79 -150.44 + 70. D(H 11,C 8,C 3,C 4) 24.48 -0.000829 3.87 28.35 + 71. D(H 10,C 9,C 8,C 3) -2.87 -0.001441 1.69 -1.18 + 72. D(H 10,C 9,C 8,H 11) -177.73 0.000715 -0.14 -177.87 + 73. D(H 12,C 9,C 8,C 3) 178.56 -0.000488 -0.37 178.18 + 74. D(H 12,C 9,C 8,H 11) 3.70 0.001667 -2.21 1.49 + 75. D(H 14,C 13,C 0,C 1) 180.00 -0.000020 -0.10 179.89 + 76. D(H 14,C 13,C 0,C 18) 0.36 0.000071 -0.15 0.21 + 77. D(C 15,C 13,C 0,C 1) -0.03 -0.000024 -0.09 -0.12 + 78. D(C 15,C 13,C 0,C 18) -179.67 0.000067 -0.14 -179.81 + 79. D(H 16,C 15,C 13,C 0) 0.00 -0.000009 0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.97 -0.000014 0.02 179.99 + 81. D(H 17,C 15,C 13,C 0) -179.99 0.000000 -0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000005 0.01 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.10 0.000067 0.00 0.10 + 84. D(H 19,C 18,C 4,C 3) -179.40 0.000185 -0.19 -179.59 + 85. D(H 19,C 18,C 0,C 1) -179.41 0.000218 -0.26 -179.68 + 86. D(H 19,C 18,C 0,C 13) 0.24 0.000132 -0.22 0.02 + 87. D(C 0,C 18,C 4,C 3) 1.09 0.000336 -0.46 0.63 + 88. D(C 4,C 18,C 0,C 13) 179.76 -0.000019 0.04 179.80 + 89. D(C 0,C 18,C 4,H 7) -179.60 0.000111 -0.03 -179.63 + 90. D(H 19,C 18,C 4,H 7) -0.09 -0.000040 0.24 0.15 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.356104 -1.365790 -0.234232 + C -0.607317 -0.794928 0.599350 + C -0.834779 0.568258 0.595136 + C -0.106824 1.416018 -0.239883 + C 0.844962 0.845866 -1.084034 + H -1.192040 -1.422293 1.258118 + H -1.594174 0.980185 1.247011 + H 1.413476 1.480979 -1.751516 + C -0.339071 2.895656 -0.268978 + C -0.703333 3.633082 0.754963 + H -0.890912 3.222255 1.735520 + H -0.131694 3.372634 -1.221277 + H -0.824408 4.703911 0.664180 + C 0.638282 -2.834955 -0.264261 + H 1.413449 -3.123706 -0.965576 + C 0.053059 -3.765181 0.455248 + H -0.726032 -3.553504 1.173273 + H 0.330110 -4.805834 0.359547 + C 1.075938 -0.517280 -1.076194 + H 1.825206 -0.935373 -1.736394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.672939 -2.580969 -0.442634 + 1 C 6.0000 0 12.011 -1.147662 -1.502196 1.132607 + 2 C 6.0000 0 12.011 -1.577503 1.073851 1.124644 + 3 C 6.0000 0 12.011 -0.201868 2.675886 -0.453313 + 4 C 6.0000 0 12.011 1.596746 1.598456 -2.048528 + 5 H 1.0000 0 1.008 -2.252628 -2.687744 2.377498 + 6 H 1.0000 0 1.008 -3.012553 1.852282 2.356509 + 7 H 1.0000 0 1.008 2.671082 2.798645 -3.309885 + 8 C 6.0000 0 12.011 -0.640751 5.471997 -0.508294 + 9 C 6.0000 0 12.011 -1.329107 6.865531 1.426674 + 10 H 1.0000 0 1.008 -1.683580 6.089179 3.279657 + 11 H 1.0000 0 1.008 -0.248866 6.373354 -2.307880 + 12 H 1.0000 0 1.008 -1.557906 8.889103 1.255118 + 13 C 6.0000 0 12.011 1.206177 -5.357289 -0.499381 + 14 H 1.0000 0 1.008 2.671031 -5.902949 -1.824674 + 15 C 6.0000 0 12.011 0.100267 -7.115162 0.860294 + 16 H 1.0000 0 1.008 -1.372002 -6.715149 2.217165 + 17 H 1.0000 0 1.008 0.623818 -9.081710 0.679445 + 18 C 6.0000 0 12.011 2.033228 -0.977518 -2.033713 + 19 H 1.0000 0 1.008 3.449139 -1.767599 -3.281310 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396037654472 0.00000000 0.00000000 + C 2 1 0 1.382038908841 121.00403557 0.00000000 + C 3 2 1 1.394945118712 121.02308024 359.85774849 + C 4 3 2 1.394116063375 118.04667823 0.85972747 + H 2 1 3 1.081416902784 119.97733641 179.71485749 + H 3 2 1 1.082269372306 119.27946760 179.50470781 + H 5 4 3 1.082639660556 119.46602346 179.16340002 + C 4 3 2 1.498036862732 122.07265329 179.66008916 + C 9 4 3 1.313369701882 125.62217287 32.72727756 + H 10 9 4 1.079562883195 122.86421599 358.82618207 + H 9 4 3 1.085074951705 114.93546531 209.55975825 + H 10 9 4 1.081468474775 121.43676050 178.19109467 + C 1 2 3 1.496319718016 122.93042152 179.96536167 + H 14 1 2 1.084483132607 114.15439111 179.89372351 + C 14 1 2 1.313582265978 126.89138114 359.87734561 + H 16 14 1 1.080440080905 123.12918293 0.00000000 + H 16 14 1 1.081144718555 121.26418417 180.00813737 + C 5 4 3 1.382599056524 120.91972834 358.89874897 + H 19 5 4 1.082620751689 119.53229768 180.41485158 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638128839594 0.00000000 0.00000000 + C 2 1 0 2.611675044133 121.00403557 0.00000000 + C 3 2 1 2.636064246217 121.02308024 359.85774849 + C 4 3 2 2.634497558679 118.04667823 0.85972747 + H 2 1 3 2.043581782856 119.97733641 179.71485749 + H 3 2 1 2.045192716789 119.27946760 179.50470781 + H 5 4 3 2.045892460172 119.46602346 179.16340002 + C 4 3 2 2.830879409083 122.07265329 179.66008916 + C 9 4 3 2.481909049148 125.62217287 32.72727756 + H 10 9 4 2.040078193585 122.86421599 358.82618207 + H 9 4 3 2.050494493501 114.93546531 209.55975825 + H 10 9 4 2.043679239795 121.43676050 178.19109467 + C 1 2 3 2.827634475836 122.93042152 179.96536167 + H 14 1 2 2.049376117484 114.15439111 179.89372351 + C 14 1 2 2.482310737074 126.89138114 359.87734561 + H 16 14 1 2.041735857022 123.12918293 0.00000000 + H 16 14 1 2.043067429204 121.26418417 180.00813737 + C 5 4 3 2.612733569849 120.91972834 358.89874897 + H 19 5 4 2.045856727592 119.53229768 180.41485158 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77624157 -379.7762415653 0.003120 0.003120 0.009780 0.000536 + *** Restarting incremental Fock matrix formation *** + 1 -379.77676483 -0.0005232632 0.001776 0.002194 0.005963 0.000308 + 2 -379.77690567 -0.0001408397 0.000789 0.001616 0.003722 0.000190 + 3 -379.77693229 -0.0000266255 0.000138 0.000164 0.000477 0.000024 + 4 -379.77693294 -0.0000006487 0.000066 0.000082 0.000371 0.000018 + 5 -379.77693309 -0.0000001496 0.000010 0.000017 0.000060 0.000002 + 6 -379.77693309 -0.0000000028 0.000005 0.000006 0.000014 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77693310 Eh -10334.25573 eV + Last Energy change ... -1.0006e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.9858e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776933095774 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000275794 -0.000097188 -0.000253707 + 2 C : -0.000189019 0.000424289 0.000096116 + 3 C : -0.000953775 -0.000500766 -0.001657140 + 4 C : 0.003016967 0.001102724 0.001774586 + 5 C : -0.000168588 -0.000026555 0.000446459 + 6 H : -0.000052132 0.000003597 0.000005820 + 7 H : -0.000130040 -0.000167620 0.000230627 + 8 H : 0.000045324 0.000012284 0.000021275 + 9 C : -0.003239148 -0.001614532 -0.001937168 + 10 C : 0.000515267 -0.000427890 0.002466395 + 11 H : 0.000479430 0.001188784 -0.001051387 + 12 H : -0.000039161 0.000145724 -0.000185647 + 13 H : 0.000484517 0.000199104 0.000035483 + 14 C : -0.000038793 0.000005351 0.000078404 + 15 H : 0.000045951 -0.000011775 -0.000030424 + 16 C : -0.000003599 -0.000005522 -0.000011028 + 17 H : -0.000034791 0.000018942 0.000030508 + 18 H : 0.000016978 -0.000012296 -0.000020060 + 19 C : -0.000032595 -0.000252077 0.000009412 + 20 H : 0.000001414 0.000015424 -0.000048523 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0066803348 +RMS gradient ... 0.0008624275 +MAX gradient ... 0.0032391485 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.902 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.753 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776933096 Eh +Current gradient norm .... 0.006680335 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999816798 +Lowest eigenvalues of augmented Hessian: + -0.000028452 0.012174202 0.018226907 0.021319259 0.024853757 +Length of the computed step .... 0.019144307 +The final length of the internal step .... 0.019144307 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0020179872 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0036349214 RMS(Int)= 0.0020173411 + Iter 1: RMS(Cart)= 0.0000179038 RMS(Int)= 0.0000132774 + Iter 2: RMS(Cart)= 0.0000001216 RMS(Int)= 0.0000000909 + Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000011 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000103438 RMS(Int)= 0.0000380054 + Iter 1: RMS(Cart)= 0.0000056996 RMS(Int)= 0.0000209415 + Iter 2: RMS(Cart)= 0.0000031406 RMS(Int)= 0.0000115390 + Iter 3: RMS(Cart)= 0.0000017305 RMS(Int)= 0.0000063582 + Iter 4: RMS(Cart)= 0.0000009535 RMS(Int)= 0.0000035034 + Iter 5: RMS(Cart)= 0.0000005254 RMS(Int)= 0.0000019304 + Iter 6: RMS(Cart)= 0.0000002895 RMS(Int)= 0.0000010637 + Iter 7: RMS(Cart)= 0.0000001595 RMS(Int)= 0.0000005861 + Iter 8: RMS(Cart)= 0.0000000879 RMS(Int)= 0.0000003230 + Iter 9: RMS(Cart)= 0.0000000484 RMS(Int)= 0.0000001780 + Iter 10: RMS(Cart)= 0.0000000267 RMS(Int)= 0.0000000981 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001379793 0.0000050000 NO + RMS gradient 0.0002894263 0.0001000000 NO + MAX gradient 0.0014906488 0.0003000000 NO + RMS step 0.0020179872 0.0020000000 NO + MAX step 0.0105679954 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.17 + Max(Dihed) 0.61 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000196 -0.0002 1.3959 + 2. B(C 2,C 1) 1.3820 -0.000254 0.0002 1.3823 + 3. B(C 3,C 2) 1.3949 0.000062 -0.0001 1.3948 + 4. B(C 4,C 3) 1.3941 -0.000113 0.0001 1.3942 + 5. B(H 5,C 1) 1.0814 0.000030 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0823 0.000166 -0.0002 1.0820 + 7. B(H 7,C 4) 1.0826 0.000018 -0.0000 1.0826 + 8. B(C 8,C 3) 1.4980 -0.000211 0.0002 1.4983 + 9. B(C 9,C 8) 1.3134 0.001260 -0.0008 1.3126 + 10. B(H 10,C 9) 1.0796 -0.001491 0.0015 1.0811 + 11. B(H 11,C 8) 1.0851 0.000219 -0.0003 1.0848 + 12. B(H 12,C 9) 1.0815 0.000140 -0.0001 1.0813 + 13. B(C 13,C 0) 1.4963 0.000002 0.0000 1.4963 + 14. B(H 14,C 13) 1.0845 0.000056 -0.0001 1.0844 + 15. B(C 15,C 13) 1.3136 0.000008 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000049 -0.0001 1.0804 + 17. B(H 17,C 15) 1.0811 0.000018 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3954 -0.000215 0.0002 1.3956 + 19. B(C 18,C 4) 1.3826 0.000164 -0.0001 1.3825 + 20. B(H 19,C 18) 1.0826 0.000025 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.19 0.000138 -0.02 119.17 + 22. A(C 1,C 0,C 18) 117.88 -0.000151 0.02 117.90 + 23. A(C 1,C 0,C 13) 122.93 0.000013 -0.00 122.93 + 24. A(C 0,C 1,C 2) 121.00 0.000130 -0.02 120.98 + 25. A(C 0,C 1,H 5) 119.98 -0.000034 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.02 -0.000096 0.02 119.03 + 27. A(C 1,C 2,H 6) 119.28 -0.000329 0.05 119.33 + 28. A(C 1,C 2,C 3) 121.02 0.000126 -0.02 121.01 + 29. A(C 3,C 2,H 6) 119.70 0.000203 -0.04 119.66 + 30. A(C 2,C 3,C 8) 122.07 0.000336 -0.06 122.01 + 31. A(C 4,C 3,C 8) 119.87 -0.000035 0.01 119.88 + 32. A(C 2,C 3,C 4) 118.05 -0.000313 0.04 118.09 + 33. A(C 3,C 4,H 7) 119.47 -0.000134 0.02 119.49 + 34. A(H 7,C 4,C 18) 119.61 -0.000143 0.02 119.63 + 35. A(C 3,C 4,C 18) 120.92 0.000277 -0.04 120.88 + 36. A(C 3,C 8,C 9) 125.62 0.000791 -0.10 125.52 + 37. A(C 3,C 8,H 11) 114.94 -0.000321 0.04 114.98 + 38. A(C 9,C 8,H 11) 119.37 -0.000520 0.07 119.44 + 39. A(H 10,C 9,H 12) 115.70 -0.000372 0.07 115.77 + 40. A(C 8,C 9,H 10) 122.86 0.000900 -0.17 122.69 + 41. A(C 8,C 9,H 12) 121.44 -0.000535 0.10 121.54 + 42. A(C 0,C 13,H 14) 114.15 -0.000001 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000002 0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 0.000003 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000002 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.26 -0.000024 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.61 0.000022 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.12 -0.000074 0.01 121.13 + 49. A(C 0,C 18,H 19) 119.35 0.000069 -0.01 119.34 + 50. A(C 4,C 18,H 19) 119.53 0.000005 -0.00 119.53 + 51. D(C 2,C 1,C 0,C 13) 179.97 0.000004 0.01 179.97 + 52. D(C 2,C 1,C 0,C 18) -0.35 -0.000048 -0.03 -0.38 + 53. D(H 5,C 1,C 0,C 13) -0.32 -0.000044 0.02 -0.30 + 54. D(H 5,C 1,C 0,C 18) 179.37 -0.000096 -0.01 179.35 + 55. D(C 3,C 2,C 1,H 5) -179.86 -0.000059 -0.06 -179.92 + 56. D(C 3,C 2,C 1,C 0) -0.14 -0.000106 -0.04 -0.18 + 57. D(H 6,C 2,C 1,H 5) -0.21 -0.000027 -0.06 -0.27 + 58. D(H 6,C 2,C 1,C 0) 179.50 -0.000074 -0.04 179.46 + 59. D(C 4,C 3,C 2,H 6) -178.79 0.000215 0.12 -178.67 + 60. D(C 4,C 3,C 2,C 1) 0.86 0.000245 0.12 0.98 + 61. D(C 8,C 3,C 2,H 6) 0.01 -0.000419 0.07 0.08 + 62. D(C 8,C 3,C 2,C 1) 179.66 -0.000389 0.06 179.72 + 63. D(H 7,C 4,C 3,C 2) 179.16 -0.000215 -0.11 179.05 + 64. D(H 7,C 4,C 3,C 8) 0.34 0.000400 -0.05 0.29 + 65. D(C 18,C 4,C 3,C 2) -1.10 -0.000241 -0.12 -1.22 + 66. D(C 18,C 4,C 3,C 8) -179.93 0.000374 -0.06 -179.99 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.002030 -0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -148.49 0.001381 -0.05 -148.54 + 69. D(H 11,C 8,C 3,C 2) -150.44 0.000929 0.11 -150.33 + 70. D(H 11,C 8,C 3,C 4) 28.34 0.000280 0.06 28.39 + 71. D(H 10,C 9,C 8,C 3) -1.17 -0.000253 -0.36 -1.54 + 72. D(H 10,C 9,C 8,H 11) -177.88 0.000885 -0.46 -178.34 + 73. D(H 12,C 9,C 8,C 3) 178.19 -0.001003 0.61 178.80 + 74. D(H 12,C 9,C 8,H 11) 1.49 0.000135 0.50 1.99 + 75. D(H 14,C 13,C 0,C 1) 179.89 -0.000018 -0.07 179.82 + 76. D(H 14,C 13,C 0,C 18) 0.21 0.000035 -0.03 0.18 + 77. D(C 15,C 13,C 0,C 1) -0.12 -0.000013 -0.08 -0.20 + 78. D(C 15,C 13,C 0,C 18) -179.80 0.000040 -0.04 -179.85 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000003 0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.99 0.000003 -0.00 179.99 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000006 0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000001 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.11 0.000054 0.02 0.13 + 84. D(H 19,C 18,C 4,C 3) -179.59 0.000055 0.07 -179.52 + 85. D(H 19,C 18,C 0,C 1) -179.68 0.000095 0.01 -179.67 + 86. D(H 19,C 18,C 0,C 13) 0.02 0.000045 -0.03 -0.01 + 87. D(C 0,C 18,C 4,C 3) 0.63 0.000096 0.05 0.69 + 88. D(C 4,C 18,C 0,C 13) 179.80 0.000004 -0.01 179.79 + 89. D(C 0,C 18,C 4,H 7) -179.63 0.000070 0.04 -179.59 + 90. D(H 19,C 18,C 4,H 7) 0.15 0.000029 0.06 0.21 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.355906 -1.365064 -0.234163 + C -0.607371 -0.793817 0.599036 + C -0.834217 0.569707 0.594105 + C -0.104989 1.416433 -0.240645 + C 0.845783 0.845859 -1.085769 + H -1.192191 -1.420758 1.258059 + H -1.593668 0.983091 1.244619 + H 1.413824 1.480380 -1.754181 + C -0.336373 2.896477 -0.268790 + C -0.700146 3.631119 0.756321 + H -0.892729 3.213750 1.734807 + H -0.130522 3.374234 -1.220689 + H -0.830877 4.700839 0.667511 + C 0.637581 -2.834341 -0.263882 + H 1.411907 -3.123600 -0.965803 + C 0.052876 -3.764089 0.456655 + H -0.725359 -3.551896 1.175358 + H 0.329522 -4.804851 0.361222 + C 1.076002 -0.517265 -1.076950 + H 1.825038 -0.936210 -1.736822 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.672565 -2.579596 -0.442504 + 1 C 6.0000 0 12.011 -1.147764 -1.500098 1.132014 + 2 C 6.0000 0 12.011 -1.576441 1.076590 1.122696 + 3 C 6.0000 0 12.011 -0.198400 2.676670 -0.454753 + 4 C 6.0000 0 12.011 1.598298 1.598442 -2.051806 + 5 H 1.0000 0 1.008 -2.252914 -2.684844 2.377387 + 6 H 1.0000 0 1.008 -3.011596 1.857772 2.351989 + 7 H 1.0000 0 1.008 2.671740 2.797513 -3.314921 + 8 C 6.0000 0 12.011 -0.635653 5.473549 -0.507939 + 9 C 6.0000 0 12.011 -1.323084 6.861821 1.429240 + 10 H 1.0000 0 1.008 -1.687013 6.073108 3.278310 + 11 H 1.0000 0 1.008 -0.246650 6.376378 -2.306768 + 12 H 1.0000 0 1.008 -1.570130 8.883299 1.261414 + 13 C 6.0000 0 12.011 1.204853 -5.356128 -0.498665 + 14 H 1.0000 0 1.008 2.668118 -5.902749 -1.825104 + 15 C 6.0000 0 12.011 0.099922 -7.113097 0.862952 + 16 H 1.0000 0 1.008 -1.370729 -6.712111 2.221105 + 17 H 1.0000 0 1.008 0.622707 -9.079852 0.682611 + 18 C 6.0000 0 12.011 2.033350 -0.977489 -2.035140 + 19 H 1.0000 0 1.008 3.448822 -1.769180 -3.282118 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395866946456 0.00000000 0.00000000 + C 2 1 0 1.382274497063 120.98489502 0.00000000 + C 3 2 1 1.394821218559 121.00757225 359.81610253 + C 4 3 2 1.394186172456 118.09092852 0.97390640 + H 2 1 3 1.081378680319 119.98127952 179.72882537 + H 3 2 1 1.082044664365 119.33377212 179.45931522 + H 5 4 3 1.082618001125 119.48592384 179.05609746 + C 4 3 2 1.498286398977 122.01636747 179.72148872 + C 9 4 3 1.312585984081 125.52127943 32.72727810 + H 10 9 4 1.081072915129 122.69494439 358.46718488 + H 9 4 3 1.084775569075 114.97580323 209.66455053 + H 10 9 4 1.081332162022 121.53664201 178.79917759 + C 1 2 3 1.496328668806 122.92929020 179.97428043 + H 14 1 2 1.084410403589 114.15417138 179.82425508 + C 14 1 2 1.313576738063 126.89255866 359.80097123 + H 16 14 1 1.080374962033 123.12894163 0.00000000 + H 16 14 1 1.081122647723 121.26881880 180.01573143 + C 5 4 3 1.382456665424 120.87904863 358.77864715 + H 19 5 4 1.082589996592 119.53163166 180.48216630 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637806248195 0.00000000 0.00000000 + C 2 1 0 2.612120241353 120.98489502 0.00000000 + C 3 2 1 2.635830108858 121.00757225 359.81610253 + C 4 3 2 2.634630045642 118.09092852 0.97390640 + H 2 1 3 2.043509552864 119.98127952 179.72882537 + H 3 2 1 2.044768080320 119.33377212 179.45931522 + H 5 4 3 2.045851529779 119.48592384 179.05609746 + C 4 3 2 2.831350964245 122.01636747 179.72148872 + C 9 4 3 2.480428037136 125.52127943 32.72727810 + H 10 9 4 2.042931740394 122.69494439 358.46718488 + H 9 4 3 2.049928742319 114.97580323 209.66455053 + H 10 9 4 2.043421646023 121.53664201 178.79917759 + C 1 2 3 2.827651390378 122.92929020 179.97428043 + H 14 1 2 2.049238679557 114.15417138 179.82425508 + C 14 1 2 2.482300290828 126.89255866 359.80097123 + H 16 14 1 2.041612800187 123.12894163 0.00000000 + H 16 14 1 2.043025721376 121.26881880 180.01573143 + C 5 4 3 2.612464489666 120.87904863 358.77864715 + H 19 5 4 2.045798608881 119.53163166 180.48216630 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77693438 -379.7769343830 0.000686 0.000686 0.001983 0.000080 + *** Restarting incremental Fock matrix formation *** + 1 -379.77694471 -0.0000103232 0.000311 0.000302 0.001137 0.000043 + 2 -379.77694694 -0.0000022323 0.000099 0.000148 0.000593 0.000022 + 3 -379.77694725 -0.0000003091 0.000011 0.000023 0.000046 0.000003 + 4 -379.77694726 -0.0000000084 0.000006 0.000023 0.000038 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77694726 Eh -10334.25612 eV + Last Energy change ... -2.1955e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.3768e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776947258154 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000165937 -0.000075260 -0.000125878 + 2 C : -0.000128331 0.000166795 0.000090361 + 3 C : -0.001268916 -0.000274377 -0.001478321 + 4 C : 0.003010566 0.000754891 0.001990011 + 5 C : -0.000114620 0.000064865 0.000217738 + 6 H : 0.000003998 0.000017240 0.000007605 + 7 H : -0.000018673 -0.000107516 0.000031778 + 8 H : -0.000001437 -0.000009353 -0.000028061 + 9 C : -0.003604838 -0.000756989 -0.001204686 + 10 C : 0.002432543 -0.000001038 0.000574383 + 11 H : -0.000182694 0.000260529 -0.000009432 + 12 H : -0.000176334 0.000039189 0.000030329 + 13 H : -0.000090070 0.000010710 -0.000122319 + 14 C : -0.000018026 -0.000002205 0.000013280 + 15 H : -0.000002582 0.000005567 0.000009986 + 16 C : -0.000026445 -0.000006760 0.000011139 + 17 H : 0.000007150 0.000001758 -0.000011666 + 18 H : 0.000008124 0.000003497 -0.000004909 + 19 C : -0.000006983 -0.000138859 0.000010940 + 20 H : 0.000011631 0.000047317 -0.000002276 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0062524276 +RMS gradient ... 0.0008071849 +MAX gradient ... 0.0036048382 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.896 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.748 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776947258 Eh +Current gradient norm .... 0.006252428 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999970030 +Lowest eigenvalues of augmented Hessian: + -0.000004203 0.012137371 0.018373021 0.021344607 0.024995338 +Length of the computed step .... 0.007742250 +The final length of the internal step .... 0.007742250 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0008161048 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016133539 RMS(Int)= 0.0008155264 + Iter 1: RMS(Cart)= 0.0000025694 RMS(Int)= 0.0000015760 + Iter 2: RMS(Cart)= 0.0000000067 RMS(Int)= 0.0000000037 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000048455 RMS(Int)= 0.0000177899 + Iter 1: RMS(Cart)= 0.0000026696 RMS(Int)= 0.0000098013 + Iter 2: RMS(Cart)= 0.0000014708 RMS(Int)= 0.0000054000 + Iter 3: RMS(Cart)= 0.0000008103 RMS(Int)= 0.0000029751 + Iter 4: RMS(Cart)= 0.0000004465 RMS(Int)= 0.0000016392 + Iter 5: RMS(Cart)= 0.0000002460 RMS(Int)= 0.0000009031 + Iter 6: RMS(Cart)= 0.0000001355 RMS(Int)= 0.0000004976 + Iter 7: RMS(Cart)= 0.0000000747 RMS(Int)= 0.0000002741 + Iter 8: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000001510 + Iter 9: RMS(Cart)= 0.0000000227 RMS(Int)= 0.0000000832 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000141624 0.0000050000 NO + RMS gradient 0.0000965976 0.0001000000 YES + MAX gradient 0.0004373873 0.0003000000 NO + RMS step 0.0008161048 0.0020000000 YES + MAX step 0.0038020012 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.09 + Max(Dihed) 0.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3959 0.000128 -0.0001 1.3957 + 2. B(C 2,C 1) 1.3823 -0.000100 0.0001 1.3824 + 3. B(C 3,C 2) 1.3948 0.000028 -0.0000 1.3948 + 4. B(C 4,C 3) 1.3942 -0.000122 0.0001 1.3943 + 5. B(H 5,C 1) 1.0814 -0.000008 0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 -0.000009 -0.0000 1.0820 + 7. B(H 7,C 4) 1.0826 0.000011 -0.0000 1.0826 + 8. B(C 8,C 3) 1.4983 -0.000178 0.0003 1.4985 + 9. B(C 9,C 8) 1.3126 -0.000102 -0.0001 1.3125 + 10. B(H 10,C 9) 1.0811 -0.000077 0.0004 1.0814 + 11. B(H 11,C 8) 1.0848 -0.000043 -0.0000 1.0848 + 12. B(H 12,C 9) 1.0813 0.000032 -0.0001 1.0813 + 13. B(C 13,C 0) 1.4963 -0.000008 0.0000 1.4963 + 14. B(H 14,C 13) 1.0844 -0.000010 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000003 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000013 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000067 0.0001 1.3956 + 19. B(C 18,C 4) 1.3825 0.000083 -0.0001 1.3824 + 20. B(H 19,C 18) 1.0826 -0.000009 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.17 0.000083 -0.01 119.16 + 22. A(C 1,C 0,C 18) 117.90 -0.000078 0.01 117.91 + 23. A(C 1,C 0,C 13) 122.93 -0.000006 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.98 0.000036 -0.01 120.98 + 25. A(C 0,C 1,H 5) 119.98 -0.000004 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.03 -0.000033 0.01 119.04 + 27. A(C 1,C 2,H 6) 119.33 -0.000142 0.03 119.36 + 28. A(C 1,C 2,C 3) 121.01 0.000051 -0.01 121.00 + 29. A(C 3,C 2,H 6) 119.66 0.000091 -0.02 119.64 + 30. A(C 2,C 3,C 8) 122.02 0.000080 -0.02 122.00 + 31. A(C 4,C 3,C 8) 119.88 0.000006 -0.00 119.88 + 32. A(C 2,C 3,C 4) 118.09 -0.000099 0.02 118.11 + 33. A(C 3,C 4,H 7) 119.49 -0.000036 0.01 119.49 + 34. A(H 7,C 4,C 18) 119.63 -0.000069 0.01 119.65 + 35. A(C 3,C 4,C 18) 120.88 0.000105 -0.02 120.86 + 36. A(C 3,C 8,C 9) 125.52 0.000399 -0.08 125.44 + 37. A(C 3,C 8,H 11) 114.98 -0.000099 0.01 114.99 + 38. A(C 9,C 8,H 11) 119.43 -0.000343 0.04 119.47 + 39. A(H 10,C 9,H 12) 115.77 -0.000122 0.03 115.80 + 40. A(C 8,C 9,H 10) 122.69 0.000437 -0.09 122.60 + 41. A(C 8,C 9,H 12) 121.54 -0.000316 0.06 121.60 + 42. A(C 0,C 13,H 14) 114.15 -0.000004 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 0.000004 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 0.000001 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000000 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000010 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000010 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 -0.000020 0.00 121.13 + 49. A(C 0,C 18,H 19) 119.34 0.000057 -0.01 119.33 + 50. A(C 4,C 18,H 19) 119.53 -0.000037 0.01 119.54 + 51. D(C 2,C 1,C 0,C 13) 179.97 0.000010 -0.01 179.97 + 52. D(C 2,C 1,C 0,C 18) -0.38 -0.000054 -0.00 -0.38 + 53. D(H 5,C 1,C 0,C 13) -0.30 -0.000028 -0.02 -0.32 + 54. D(H 5,C 1,C 0,C 18) 179.35 -0.000092 -0.02 179.34 + 55. D(C 3,C 2,C 1,H 5) -179.92 -0.000092 -0.00 -179.92 + 56. D(C 3,C 2,C 1,C 0) -0.18 -0.000129 -0.02 -0.20 + 57. D(H 6,C 2,C 1,H 5) -0.27 -0.000048 -0.00 -0.28 + 58. D(H 6,C 2,C 1,C 0) 179.46 -0.000085 -0.02 179.44 + 59. D(C 4,C 3,C 2,H 6) -178.67 0.000262 0.03 -178.63 + 60. D(C 4,C 3,C 2,C 1) 0.97 0.000306 0.03 1.01 + 61. D(C 8,C 3,C 2,H 6) 0.08 -0.000391 -0.03 0.04 + 62. D(C 8,C 3,C 2,C 1) 179.72 -0.000348 -0.04 179.69 + 63. D(H 7,C 4,C 3,C 2) 179.06 -0.000267 -0.01 179.04 + 64. D(H 7,C 4,C 3,C 8) 0.28 0.000371 0.06 0.34 + 65. D(C 18,C 4,C 3,C 2) -1.22 -0.000307 -0.03 -1.25 + 66. D(C 18,C 4,C 3,C 8) -180.00 0.000331 0.04 -179.96 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.001943 0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -148.55 0.001277 -0.07 -148.62 + 69. D(H 11,C 8,C 3,C 2) -150.34 0.000985 -0.15 -150.49 + 70. D(H 11,C 8,C 3,C 4) 28.39 0.000319 -0.22 28.17 + 71. D(H 10,C 9,C 8,C 3) -1.53 -0.000617 0.05 -1.48 + 72. D(H 10,C 9,C 8,H 11) -178.34 0.000372 0.21 -178.13 + 73. D(H 12,C 9,C 8,C 3) 178.80 -0.000395 -0.14 178.65 + 74. D(H 12,C 9,C 8,H 11) 1.99 0.000594 0.02 2.00 + 75. D(H 14,C 13,C 0,C 1) 179.82 -0.000024 -0.05 179.77 + 76. D(H 14,C 13,C 0,C 18) 0.18 0.000042 -0.06 0.12 + 77. D(C 15,C 13,C 0,C 1) -0.20 -0.000022 -0.06 -0.26 + 78. D(C 15,C 13,C 0,C 18) -179.85 0.000044 -0.06 -179.91 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000002 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.99 0.000004 -0.01 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000001 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.01 0.000003 -0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.13 0.000054 0.00 0.13 + 84. D(H 19,C 18,C 4,C 3) -179.52 0.000092 0.01 -179.51 + 85. D(H 19,C 18,C 0,C 1) -179.67 0.000093 0.01 -179.66 + 86. D(H 19,C 18,C 0,C 13) -0.01 0.000031 0.01 0.01 + 87. D(C 0,C 18,C 4,C 3) 0.69 0.000131 0.01 0.70 + 88. D(C 4,C 18,C 0,C 13) 179.79 -0.000008 0.01 179.80 + 89. D(C 0,C 18,C 4,H 7) -179.59 0.000091 -0.01 -179.60 + 90. D(H 19,C 18,C 4,H 7) 0.20 0.000052 -0.01 0.19 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.355493 -1.364749 -0.234250 + C -0.607675 -0.793519 0.598849 + C -0.834362 0.570141 0.593779 + C -0.104691 1.416569 -0.240839 + C 0.845925 0.845924 -1.086289 + H -1.192691 -1.420452 1.257709 + H -1.593844 0.984129 1.243824 + H 1.414069 1.480360 -1.754663 + C -0.336648 2.896774 -0.269516 + C -0.701358 3.630087 0.756085 + H -0.892991 3.209986 1.733980 + H -0.127988 3.375100 -1.220514 + H -0.830846 4.700111 0.669950 + C 0.637239 -2.834024 -0.263880 + H 1.410938 -3.123410 -0.966440 + C 0.053317 -3.763619 0.457482 + H -0.724206 -3.551288 1.176922 + H 0.329908 -4.804395 0.362077 + C 1.075790 -0.517170 -1.077213 + H 1.824620 -0.936554 -1.737051 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.671784 -2.579002 -0.442669 + 1 C 6.0000 0 12.011 -1.148340 -1.499534 1.131661 + 2 C 6.0000 0 12.011 -1.576715 1.077411 1.122079 + 3 C 6.0000 0 12.011 -0.197837 2.676927 -0.455120 + 4 C 6.0000 0 12.011 1.598567 1.598565 -2.052789 + 5 H 1.0000 0 1.008 -2.253860 -2.684265 2.376726 + 6 H 1.0000 0 1.008 -3.011928 1.859735 2.350488 + 7 H 1.0000 0 1.008 2.672204 2.797475 -3.315833 + 8 C 6.0000 0 12.011 -0.636173 5.474109 -0.509311 + 9 C 6.0000 0 12.011 -1.325375 6.859870 1.428793 + 10 H 1.0000 0 1.008 -1.687509 6.065995 3.276746 + 11 H 1.0000 0 1.008 -0.241862 6.378016 -2.306437 + 12 H 1.0000 0 1.008 -1.570071 8.881922 1.266021 + 13 C 6.0000 0 12.011 1.204207 -5.355528 -0.498661 + 14 H 1.0000 0 1.008 2.666286 -5.902390 -1.826307 + 15 C 6.0000 0 12.011 0.100755 -7.112210 0.864515 + 16 H 1.0000 0 1.008 -1.368551 -6.710962 2.224060 + 17 H 1.0000 0 1.008 0.623436 -9.078991 0.684225 + 18 C 6.0000 0 12.011 2.032949 -0.977310 -2.035638 + 19 H 1.0000 0 1.008 3.448032 -1.769831 -3.282550 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395725745770 0.00000000 0.00000000 + C 2 1 0 1.382383050755 120.97739738 0.00000000 + C 3 2 1 1.394792110943 121.00003763 359.79982319 + C 4 3 2 1.394307036330 118.10822252 1.00604609 + H 2 1 3 1.081381065981 119.98188814 179.71467343 + H 3 2 1 1.082016039579 119.36187690 179.44179246 + H 5 4 3 1.082598964534 119.49238603 179.04463504 + C 4 3 2 1.498544049736 121.99847609 179.68592770 + C 9 4 3 1.312485040255 125.44648775 32.72727725 + H 10 9 4 1.081427945260 122.60220319 358.51978477 + H 9 4 3 1.084773185950 114.99582645 209.51331714 + H 10 9 4 1.081266629772 121.59693579 178.65651811 + C 1 2 3 1.496337740758 122.93069165 179.96784544 + H 14 1 2 1.084410014991 114.15483294 179.77282782 + C 14 1 2 1.313573755964 126.89213072 359.74457929 + H 16 14 1 1.080379676988 123.12900088 0.00000000 + H 16 14 1 1.081119432893 121.27106201 180.01619425 + C 5 4 3 1.382369976892 120.86045693 358.74824374 + H 19 5 4 1.082595972299 119.53804972 180.48818040 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637539417569 0.00000000 0.00000000 + C 2 1 0 2.612325378102 120.97739738 0.00000000 + C 3 2 1 2.635775103436 121.00003763 359.79982319 + C 4 3 2 2.634858445264 118.10822252 1.00604609 + H 2 1 3 2.043514061113 119.98188814 179.71467343 + H 3 2 1 2.044713987314 119.36187690 179.44179246 + H 5 4 3 2.045815555836 119.49238603 179.04463504 + C 4 3 2 2.831837853618 121.99847609 179.68592770 + C 9 4 3 2.480237280950 125.44648775 32.72727725 + H 10 9 4 2.043602650111 122.60220319 358.51978477 + H 9 4 3 2.049924238867 114.99582645 209.51331714 + H 10 9 4 2.043297808016 121.59693579 178.65651811 + C 1 2 3 2.827668533882 122.93069165 179.96784544 + H 14 1 2 2.049237945215 114.15483294 179.77282782 + C 14 1 2 2.482294655478 126.89213072 359.74457929 + H 16 14 1 2.041621710162 123.12900088 0.00000000 + H 16 14 1 2.043019646229 121.27106201 180.01619425 + C 5 4 3 2.612300672081 120.86045693 358.74824374 + H 19 5 4 2.045809901332 119.53804972 180.48818040 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77694676 -379.7769467585 0.000242 0.000242 0.000749 0.000037 + *** Restarting incremental Fock matrix formation *** + 1 -379.77694912 -0.0000023629 0.000125 0.000155 0.000409 0.000020 + 2 -379.77694968 -0.0000005604 0.000055 0.000109 0.000248 0.000011 + 3 -379.77694978 -0.0000000935 0.000008 0.000012 0.000021 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77694978 Eh -10334.25619 eV + Last Energy change ... -2.6829e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6721e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 2 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776949778003 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000061870 -0.000015356 -0.000065694 + 2 C : -0.000047850 0.000048586 0.000044752 + 3 C : -0.001375945 -0.000246981 -0.001405824 + 4 C : 0.003161802 0.000577872 0.002246788 + 5 C : -0.000052009 0.000056637 0.000052337 + 6 H : 0.000005224 0.000006901 0.000001932 + 7 H : 0.000005635 -0.000043366 -0.000001240 + 8 H : 0.000003648 -0.000015441 -0.000010229 + 9 C : -0.003922949 -0.000514808 -0.001226875 + 10 C : 0.002263018 0.000163330 0.000076013 + 11 H : -0.000064327 -0.000004701 0.000271165 + 12 H : -0.000021313 0.000056325 0.000059816 + 13 H : 0.000003918 -0.000020122 -0.000073376 + 14 C : -0.000001792 0.000003528 0.000009257 + 15 H : -0.000000850 0.000004715 0.000009855 + 16 C : -0.000017657 -0.000003758 0.000002699 + 17 H : 0.000004907 0.000000103 -0.000007252 + 18 H : 0.000002735 0.000004576 -0.000002623 + 19 C : -0.000018075 -0.000092261 0.000022256 + 20 H : 0.000010013 0.000034217 -0.000003757 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0064615053 +RMS gradient ... 0.0008341768 +MAX gradient ... 0.0039229495 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776949778 Eh +Current gradient norm .... 0.006461505 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999993381 +Lowest eigenvalues of augmented Hessian: + -0.000001095 0.011808546 0.018425105 0.021352947 0.025201786 +Length of the computed step .... 0.003638326 +The final length of the internal step .... 0.003638326 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0003835133 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0011688249 RMS(Int)= 0.0003833551 + Iter 1: RMS(Cart)= 0.0000008307 RMS(Int)= 0.0000005855 + Iter 2: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000006 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000018781 RMS(Int)= 0.0000068901 + Iter 1: RMS(Cart)= 0.0000010346 RMS(Int)= 0.0000037957 + Iter 2: RMS(Cart)= 0.0000005700 RMS(Int)= 0.0000020910 + Iter 3: RMS(Cart)= 0.0000003140 RMS(Int)= 0.0000011519 + Iter 4: RMS(Cart)= 0.0000001730 RMS(Int)= 0.0000006346 + Iter 5: RMS(Cart)= 0.0000000953 RMS(Int)= 0.0000003496 + Iter 6: RMS(Cart)= 0.0000000525 RMS(Int)= 0.0000001926 + Iter 7: RMS(Cart)= 0.0000000289 RMS(Int)= 0.0000001061 + Iter 8: RMS(Cart)= 0.0000000159 RMS(Int)= 0.0000000584 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000025198 0.0000050000 YES + RMS gradient 0.0000581107 0.0001000000 YES + MAX gradient 0.0003207086 0.0003000000 NO + RMS step 0.0003835133 0.0020000000 YES + MAX step 0.0013878161 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.07 + Max(Dihed) 0.08 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000048 -0.0001 1.3956 + 2. B(C 2,C 1) 1.3824 -0.000034 0.0001 1.3825 + 3. B(C 3,C 2) 1.3948 0.000048 -0.0001 1.3947 + 4. B(C 4,C 3) 1.3943 -0.000048 0.0001 1.3944 + 5. B(H 5,C 1) 1.0814 -0.000006 0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 -0.000021 0.0000 1.0820 + 7. B(H 7,C 4) 1.0826 -0.000001 -0.0000 1.0826 + 8. B(C 8,C 3) 1.4985 -0.000029 0.0001 1.4987 + 9. B(C 9,C 8) 1.3125 -0.000321 0.0003 1.3127 + 10. B(H 10,C 9) 1.0814 0.000258 -0.0003 1.0812 + 11. B(H 11,C 8) 1.0848 -0.000032 0.0001 1.0848 + 12. B(H 12,C 9) 1.0813 -0.000015 -0.0000 1.0813 + 13. B(C 13,C 0) 1.4963 -0.000012 0.0000 1.4964 + 14. B(H 14,C 13) 1.0844 -0.000008 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000000 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000008 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000003 0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000034 0.0001 1.3957 + 19. B(C 18,C 4) 1.3824 0.000043 -0.0001 1.3823 + 20. B(H 19,C 18) 1.0826 -0.000004 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.16 0.000030 -0.01 119.15 + 22. A(C 1,C 0,C 18) 117.91 -0.000018 0.01 117.92 + 23. A(C 1,C 0,C 13) 122.93 -0.000013 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.98 0.000006 -0.00 120.97 + 25. A(C 0,C 1,H 5) 119.98 0.000000 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.04 -0.000006 0.00 119.04 + 27. A(C 1,C 2,H 6) 119.36 -0.000045 0.02 119.38 + 28. A(C 1,C 2,C 3) 121.00 0.000012 -0.00 121.00 + 29. A(C 3,C 2,H 6) 119.64 0.000034 -0.01 119.62 + 30. A(C 2,C 3,C 8) 122.00 -0.000019 -0.01 121.99 + 31. A(C 4,C 3,C 8) 119.88 0.000034 -0.01 119.87 + 32. A(C 2,C 3,C 4) 118.11 -0.000029 0.01 118.12 + 33. A(C 3,C 4,H 7) 119.49 0.000006 0.00 119.49 + 34. A(H 7,C 4,C 18) 119.65 -0.000029 0.01 119.66 + 35. A(C 3,C 4,C 18) 120.86 0.000023 -0.01 120.85 + 36. A(C 3,C 8,C 9) 125.45 0.000126 -0.04 125.40 + 37. A(C 3,C 8,H 11) 115.00 0.000026 0.01 115.00 + 38. A(C 9,C 8,H 11) 119.48 -0.000202 0.05 119.53 + 39. A(H 10,C 9,H 12) 115.80 -0.000021 0.02 115.82 + 40. A(C 8,C 9,H 10) 122.60 0.000192 -0.07 122.53 + 41. A(C 8,C 9,H 12) 121.60 -0.000170 0.05 121.65 + 42. A(C 0,C 13,H 14) 114.15 -0.000002 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.89 -0.000000 0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 0.000002 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000001 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000005 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000005 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000000 0.00 121.13 + 49. A(C 0,C 18,H 19) 119.33 0.000035 -0.01 119.32 + 50. A(C 4,C 18,H 19) 119.54 -0.000035 0.01 119.55 + 51. D(C 2,C 1,C 0,C 13) 179.97 0.000007 -0.00 179.97 + 52. D(C 2,C 1,C 0,C 18) -0.38 -0.000054 -0.00 -0.38 + 53. D(H 5,C 1,C 0,C 13) -0.32 -0.000035 -0.01 -0.33 + 54. D(H 5,C 1,C 0,C 18) 179.34 -0.000096 -0.01 179.32 + 55. D(C 3,C 2,C 1,H 5) -179.92 -0.000093 0.00 -179.92 + 56. D(C 3,C 2,C 1,C 0) -0.20 -0.000134 -0.01 -0.21 + 57. D(H 6,C 2,C 1,H 5) -0.28 -0.000050 0.00 -0.27 + 58. D(H 6,C 2,C 1,C 0) 179.44 -0.000092 -0.01 179.43 + 59. D(C 4,C 3,C 2,H 6) -178.63 0.000274 0.01 -178.62 + 60. D(C 4,C 3,C 2,C 1) 1.01 0.000317 0.01 1.02 + 61. D(C 8,C 3,C 2,H 6) 0.04 -0.000412 -0.01 0.03 + 62. D(C 8,C 3,C 2,C 1) 179.69 -0.000369 -0.01 179.67 + 63. D(H 7,C 4,C 3,C 2) 179.04 -0.000272 -0.00 179.04 + 64. D(H 7,C 4,C 3,C 8) 0.34 0.000400 0.02 0.36 + 65. D(C 18,C 4,C 3,C 2) -1.25 -0.000318 -0.01 -1.26 + 66. D(C 18,C 4,C 3,C 8) -179.96 0.000354 0.02 -179.94 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.001995 -0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -148.62 0.001296 -0.03 -148.64 + 69. D(H 11,C 8,C 3,C 2) -150.49 0.000931 -0.01 -150.50 + 70. D(H 11,C 8,C 3,C 4) 28.17 0.000232 -0.04 28.13 + 71. D(H 10,C 9,C 8,C 3) -1.48 -0.000547 -0.02 -1.50 + 72. D(H 10,C 9,C 8,H 11) -178.13 0.000554 0.00 -178.13 + 73. D(H 12,C 9,C 8,C 3) 178.66 -0.000536 -0.02 178.64 + 74. D(H 12,C 9,C 8,H 11) 2.00 0.000565 -0.00 2.00 + 75. D(H 14,C 13,C 0,C 1) 179.77 -0.000022 -0.07 179.70 + 76. D(H 14,C 13,C 0,C 18) 0.12 0.000040 -0.07 0.05 + 77. D(C 15,C 13,C 0,C 1) -0.26 -0.000020 -0.08 -0.33 + 78. D(C 15,C 13,C 0,C 18) -179.91 0.000043 -0.08 -179.98 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000000 0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000003 -0.01 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000001 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.01 0.000002 -0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.13 0.000053 0.01 0.14 + 84. D(H 19,C 18,C 4,C 3) -179.51 0.000096 -0.01 -179.52 + 85. D(H 19,C 18,C 0,C 1) -179.66 0.000095 0.01 -179.65 + 86. D(H 19,C 18,C 0,C 13) 0.01 0.000035 0.01 0.02 + 87. D(C 0,C 18,C 4,C 3) 0.70 0.000137 -0.00 0.70 + 88. D(C 4,C 18,C 0,C 13) 179.80 -0.000006 0.01 179.80 + 89. D(C 0,C 18,C 4,H 7) -179.60 0.000091 -0.01 -179.60 + 90. D(H 19,C 18,C 4,H 7) 0.19 0.000049 -0.01 0.18 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.355165 -1.364588 -0.234389 + C -0.608017 -0.793332 0.598518 + C -0.834504 0.570434 0.593406 + C -0.104439 1.416661 -0.240963 + C 0.846237 0.845948 -1.086439 + H -1.193330 -1.420254 1.257142 + H -1.594079 0.984837 1.243126 + H 1.414573 1.480381 -1.754648 + C -0.336370 2.896987 -0.269871 + C -0.701590 3.629670 0.756333 + H -0.893340 3.207755 1.733122 + H -0.127047 3.375334 -1.220779 + H -0.831192 4.699813 0.671926 + C 0.636842 -2.833896 -0.264064 + H 1.409775 -3.123441 -0.967422 + C 0.053773 -3.763331 0.458192 + H -0.722891 -3.550834 1.178533 + H 0.330232 -4.804141 0.362717 + C 1.075751 -0.517134 -1.077333 + H 1.824451 -0.936868 -1.737108 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.671164 -2.578698 -0.442930 + 1 C 6.0000 0 12.011 -1.148986 -1.499180 1.131035 + 2 C 6.0000 0 12.011 -1.576985 1.077964 1.121376 + 3 C 6.0000 0 12.011 -0.197361 2.677102 -0.455354 + 4 C 6.0000 0 12.011 1.599157 1.598611 -2.053072 + 5 H 1.0000 0 1.008 -2.255066 -2.683890 2.375653 + 6 H 1.0000 0 1.008 -3.012372 1.861072 2.349167 + 7 H 1.0000 0 1.008 2.673155 2.797514 -3.315804 + 8 C 6.0000 0 12.011 -0.635647 5.474511 -0.509982 + 9 C 6.0000 0 12.011 -1.325812 6.859082 1.429262 + 10 H 1.0000 0 1.008 -1.688167 6.061778 3.275126 + 11 H 1.0000 0 1.008 -0.240083 6.378457 -2.306938 + 12 H 1.0000 0 1.008 -1.570724 8.881360 1.269757 + 13 C 6.0000 0 12.011 1.203457 -5.355287 -0.499009 + 14 H 1.0000 0 1.008 2.664088 -5.902449 -1.828162 + 15 C 6.0000 0 12.011 0.101615 -7.111666 0.865858 + 16 H 1.0000 0 1.008 -1.366067 -6.710103 2.227104 + 17 H 1.0000 0 1.008 0.624047 -9.078511 0.685435 + 18 C 6.0000 0 12.011 2.032874 -0.977242 -2.035865 + 19 H 1.0000 0 1.008 3.447713 -1.770424 -3.282658 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395631049030 0.00000000 0.00000000 + C 2 1 0 1.382454254213 120.97361316 0.00000000 + C 3 2 1 1.394728951099 120.99653226 359.79230701 + C 4 3 2 1.394391571409 118.11734355 1.01942307 + H 2 1 3 1.081391190986 119.98201490 179.70469687 + H 3 2 1 1.082043284565 119.37934812 179.43367878 + H 5 4 3 1.082595105805 119.49279323 179.03974952 + C 4 3 2 1.498663033156 121.99462855 179.67373049 + C 9 4 3 1.312746703049 125.39975041 32.72727583 + H 10 9 4 1.081155656426 122.53373647 358.50570910 + H 9 4 3 1.084831551142 114.99837611 209.49843124 + H 10 9 4 1.081262005536 121.64898112 178.63798455 + C 1 2 3 1.496358501645 122.93361242 179.96614389 + H 14 1 2 1.084423332662 114.15530231 179.70046367 + C 14 1 2 1.313572913769 126.89214688 359.66508458 + H 16 14 1 1.080394609115 123.12897336 0.00000000 + H 16 14 1 1.081124256511 121.27285583 180.01898388 + C 5 4 3 1.382299837148 120.85113611 358.73978152 + H 19 5 4 1.082604050173 119.54652317 180.48176142 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637360466663 0.00000000 0.00000000 + C 2 1 0 2.612459933136 120.97361316 0.00000000 + C 3 2 1 2.635655748629 120.99653226 359.79230701 + C 4 3 2 2.635018193411 118.11734355 1.01942307 + H 2 1 3 2.043533194598 119.98201490 179.70469687 + H 3 2 1 2.044765472877 119.37934812 179.43367878 + H 5 4 3 2.045808263895 119.49279323 179.03974952 + C 4 3 2 2.832062699696 121.99462855 179.67373049 + C 9 4 3 2.480731751972 125.39975041 32.72727583 + H 10 9 4 2.043088098785 122.53373647 358.50570910 + H 9 4 3 2.050034533096 114.99837611 209.49843124 + H 10 9 4 2.043289069477 121.64898112 178.63798455 + C 1 2 3 2.827707766274 122.93361242 179.96614389 + H 14 1 2 2.049263111965 114.15530231 179.70046367 + C 14 1 2 2.482293063961 126.89214688 359.66508458 + H 16 14 1 2.041649927792 123.12897336 0.00000000 + H 16 14 1 2.043028761544 121.27285583 180.01898388 + C 5 4 3 2.612168127173 120.85113611 358.73978152 + H 19 5 4 2.045825166301 119.54652317 180.48176142 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77694870 -379.7769486954 0.000192 0.000192 0.000592 0.000027 + *** Restarting incremental Fock matrix formation *** + 1 -379.77694996 -0.0000012662 0.000096 0.000119 0.000347 0.000014 + 2 -379.77695027 -0.0000003111 0.000043 0.000086 0.000207 0.000009 + 3 -379.77695033 -0.0000000562 0.000007 0.000010 0.000023 0.000001 + 4 -379.77695033 -0.0000000020 0.000004 0.000009 0.000019 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77695033 Eh -10334.25620 eV + Last Energy change ... -9.0688e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7105e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776950331819 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000006781 0.000022250 -0.000018526 + 2 C : 0.000003643 -0.000000214 0.000008691 + 3 C : -0.001384714 -0.000245092 -0.001408496 + 4 C : 0.003169485 0.000473369 0.002374473 + 5 C : -0.000009369 0.000044998 -0.000014077 + 6 H : 0.000001116 -0.000003565 0.000001292 + 7 H : -0.000005587 0.000016025 0.000002358 + 8 H : 0.000005434 -0.000010482 -0.000003105 + 9 C : -0.003856759 -0.000695835 -0.001551170 + 10 C : 0.002086456 0.000396226 0.000609271 + 11 H : -0.000006696 0.000000665 0.000005148 + 12 H : 0.000005550 0.000039892 -0.000010339 + 13 H : 0.000001998 -0.000004496 -0.000015067 + 14 C : 0.000001590 0.000001694 0.000009219 + 15 H : 0.000008037 -0.000000622 0.000001611 + 16 C : -0.000004879 -0.000000820 -0.000009408 + 17 H : -0.000003730 0.000000427 0.000002632 + 18 H : 0.000000956 -0.000000789 -0.000000528 + 19 C : -0.000024995 -0.000047910 0.000023518 + 20 H : 0.000005682 0.000014278 -0.000007496 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0065211550 +RMS gradient ... 0.0008418775 +MAX gradient ... 0.0038567590 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776950332 Eh +Current gradient norm .... 0.006521155 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998283 +Lowest eigenvalues of augmented Hessian: + -0.000000091 0.010815097 0.018880797 0.021354938 0.025173893 +Length of the computed step .... 0.001853357 +The final length of the internal step .... 0.001853357 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001953610 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004806889 RMS(Int)= 0.6622134580 + Iter 1: RMS(Cart)= 0.0000001359 RMS(Int)= 0.0000000767 + Iter 2: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000000 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000005239 RMS(Int)= 0.0000019205 + Iter 1: RMS(Cart)= 0.0000002885 RMS(Int)= 0.0000010575 + Iter 2: RMS(Cart)= 0.0000001588 RMS(Int)= 0.0000005823 + Iter 3: RMS(Cart)= 0.0000000875 RMS(Int)= 0.0000003206 + Iter 4: RMS(Cart)= 0.0000000482 RMS(Int)= 0.0000001765 + Iter 5: RMS(Cart)= 0.0000000265 RMS(Int)= 0.0000000972 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000005538 0.0000050000 YES + RMS gradient 0.0000170378 0.0001000000 YES + MAX gradient 0.0001083738 0.0003000000 YES + RMS step 0.0001953610 0.0020000000 YES + MAX step 0.0008768864 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3956 0.000003 -0.0000 1.3956 + 2. B(C 2,C 1) 1.3825 -0.000001 0.0000 1.3825 + 3. B(C 3,C 2) 1.3947 0.000022 -0.0000 1.3947 + 4. B(C 4,C 3) 1.3944 -0.000013 0.0000 1.3944 + 5. B(H 5,C 1) 1.0814 0.000002 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 0.000011 -0.0000 1.0820 + 7. B(H 7,C 4) 1.0826 -0.000001 0.0000 1.0826 + 8. B(C 8,C 3) 1.4987 0.000032 -0.0000 1.4986 + 9. B(C 9,C 8) 1.3127 0.000108 -0.0001 1.3127 + 10. B(H 10,C 9) 1.0812 0.000006 -0.0000 1.0811 + 11. B(H 11,C 8) 1.0848 0.000028 -0.0000 1.0848 + 12. B(H 12,C 9) 1.0813 -0.000004 0.0000 1.0813 + 13. B(C 13,C 0) 1.4964 0.000000 0.0000 1.4964 + 14. B(H 14,C 13) 1.0844 0.000005 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000000 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000005 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3957 -0.000018 0.0000 1.3957 + 19. B(C 18,C 4) 1.3823 0.000016 -0.0000 1.3823 + 20. B(H 19,C 18) 1.0826 0.000003 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 -0.000003 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.92 0.000008 -0.00 117.92 + 23. A(C 1,C 0,C 13) 122.93 -0.000005 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.97 -0.000008 0.00 120.97 + 25. A(C 0,C 1,H 5) 119.98 0.000000 -0.00 119.98 + 26. A(C 2,C 1,H 5) 119.04 0.000007 -0.00 119.04 + 27. A(C 1,C 2,H 6) 119.38 0.000016 -0.00 119.38 + 28. A(C 1,C 2,C 3) 121.00 -0.000007 0.00 121.00 + 29. A(C 3,C 2,H 6) 119.62 -0.000009 -0.00 119.62 + 30. A(C 2,C 3,C 8) 121.99 -0.000058 0.01 122.00 + 31. A(C 4,C 3,C 8) 119.87 0.000034 -0.00 119.87 + 32. A(C 2,C 3,C 4) 118.12 0.000010 -0.00 118.12 + 33. A(C 3,C 4,H 7) 119.49 0.000021 -0.00 119.49 + 34. A(H 7,C 4,C 18) 119.66 -0.000003 0.00 119.66 + 35. A(C 3,C 4,C 18) 120.85 -0.000018 0.00 120.85 + 36. A(C 3,C 8,C 9) 125.40 -0.000027 -0.00 125.40 + 37. A(C 3,C 8,H 11) 115.00 0.000052 -0.01 114.99 + 38. A(C 9,C 8,H 11) 119.52 -0.000076 0.01 119.53 + 39. A(H 10,C 9,H 12) 115.82 0.000008 0.00 115.82 + 40. A(C 8,C 9,H 10) 122.53 0.000016 -0.01 122.52 + 41. A(C 8,C 9,H 12) 121.65 -0.000023 0.01 121.66 + 42. A(C 0,C 13,H 14) 114.16 -0.000000 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.89 0.000001 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 -0.000001 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000001 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000001 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000000 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000008 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.32 0.000013 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.55 -0.000021 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) 179.97 0.000007 -0.00 179.97 + 52. D(C 2,C 1,C 0,C 18) -0.38 -0.000055 -0.00 -0.38 + 53. D(H 5,C 1,C 0,C 13) -0.33 -0.000038 -0.00 -0.33 + 54. D(H 5,C 1,C 0,C 18) 179.32 -0.000100 -0.00 179.32 + 55. D(C 3,C 2,C 1,H 5) -179.92 -0.000092 0.00 -179.91 + 56. D(C 3,C 2,C 1,C 0) -0.21 -0.000137 0.00 -0.20 + 57. D(H 6,C 2,C 1,H 5) -0.27 -0.000049 0.00 -0.27 + 58. D(H 6,C 2,C 1,C 0) 179.43 -0.000093 0.00 179.43 + 59. D(C 4,C 3,C 2,H 6) -178.62 0.000277 -0.00 -178.62 + 60. D(C 4,C 3,C 2,C 1) 1.02 0.000321 -0.01 1.01 + 61. D(C 8,C 3,C 2,H 6) 0.03 -0.000419 0.01 0.04 + 62. D(C 8,C 3,C 2,C 1) 179.67 -0.000375 0.00 179.68 + 63. D(H 7,C 4,C 3,C 2) 179.04 -0.000273 0.00 179.04 + 64. D(H 7,C 4,C 3,C 8) 0.36 0.000409 -0.01 0.35 + 65. D(C 18,C 4,C 3,C 2) -1.26 -0.000320 0.01 -1.25 + 66. D(C 18,C 4,C 3,C 8) -179.94 0.000363 -0.01 -179.95 + 67. D(C 9,C 8,C 3,C 2) 32.73 0.001995 -0.00 32.73 C + 68. D(C 9,C 8,C 3,C 4) -148.64 0.001286 0.01 -148.63 + 69. D(H 11,C 8,C 3,C 2) -150.50 0.000925 0.01 -150.49 + 70. D(H 11,C 8,C 3,C 4) 28.13 0.000216 0.02 28.15 + 71. D(H 10,C 9,C 8,C 3) -1.49 -0.000560 0.01 -1.48 + 72. D(H 10,C 9,C 8,H 11) -178.13 0.000551 0.00 -178.13 + 73. D(H 12,C 9,C 8,C 3) 178.64 -0.000553 -0.00 178.64 + 74. D(H 12,C 9,C 8,H 11) 2.00 0.000557 -0.01 1.99 + 75. D(H 14,C 13,C 0,C 1) 179.70 -0.000024 -0.05 179.65 + 76. D(H 14,C 13,C 0,C 18) 0.05 0.000039 -0.05 0.01 + 77. D(C 15,C 13,C 0,C 1) -0.33 -0.000022 -0.05 -0.39 + 78. D(C 15,C 13,C 0,C 18) -179.98 0.000041 -0.05 -180.03 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000001 0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000002 -0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000001 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000001 -0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.14 0.000056 0.00 0.14 + 84. D(H 19,C 18,C 4,C 3) -179.52 0.000092 -0.00 -179.52 + 85. D(H 19,C 18,C 0,C 1) -179.65 0.000099 -0.00 -179.65 + 86. D(H 19,C 18,C 0,C 13) 0.02 0.000039 -0.00 0.02 + 87. D(C 0,C 18,C 4,C 3) 0.70 0.000135 -0.00 0.69 + 88. D(C 4,C 18,C 0,C 13) 179.80 -0.000004 0.00 179.81 + 89. D(C 0,C 18,C 4,H 7) -179.60 0.000089 -0.00 -179.60 + 90. D(H 19,C 18,C 4,H 7) 0.18 0.000046 -0.00 0.18 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.354995 -1.364589 -0.234513 + C -0.608314 -0.793368 0.598245 + C -0.834767 0.570414 0.593200 + C -0.104603 1.416687 -0.240991 + C 0.846265 0.845995 -1.086299 + H -1.193770 -1.420317 1.256711 + H -1.594437 0.984765 1.242817 + H 1.414724 1.480505 -1.754331 + C -0.336290 2.897020 -0.269849 + C -0.701458 3.629645 0.756328 + H -0.893095 3.207539 1.733039 + H -0.126964 3.375232 -1.220785 + H -0.830921 4.699827 0.672175 + C 0.636661 -2.833899 -0.264249 + H 1.409165 -3.123493 -0.968049 + C 0.054088 -3.763272 0.458487 + H -0.722099 -3.550714 1.179316 + H 0.330504 -4.804086 0.362946 + C 1.075758 -0.517071 -1.077277 + H 1.824558 -0.936821 -1.736922 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.670843 -2.578699 -0.443164 + 1 C 6.0000 0 12.011 -1.149548 -1.499247 1.130519 + 2 C 6.0000 0 12.011 -1.577480 1.077926 1.120986 + 3 C 6.0000 0 12.011 -0.197671 2.677151 -0.455407 + 4 C 6.0000 0 12.011 1.599209 1.598699 -2.052807 + 5 H 1.0000 0 1.008 -2.255899 -2.684011 2.374839 + 6 H 1.0000 0 1.008 -3.013049 1.860936 2.348584 + 7 H 1.0000 0 1.008 2.673441 2.797749 -3.315205 + 8 C 6.0000 0 12.011 -0.635496 5.474574 -0.509940 + 9 C 6.0000 0 12.011 -1.325564 6.859036 1.429253 + 10 H 1.0000 0 1.008 -1.687706 6.061371 3.274970 + 11 H 1.0000 0 1.008 -0.239927 6.378263 -2.306950 + 12 H 1.0000 0 1.008 -1.570213 8.881386 1.270227 + 13 C 6.0000 0 12.011 1.203115 -5.355293 -0.499359 + 14 H 1.0000 0 1.008 2.662937 -5.902547 -1.829347 + 15 C 6.0000 0 12.011 0.102211 -7.111554 0.866414 + 16 H 1.0000 0 1.008 -1.364568 -6.709876 2.228585 + 17 H 1.0000 0 1.008 0.624561 -9.078407 0.685868 + 18 C 6.0000 0 12.011 2.032887 -0.977123 -2.035758 + 19 H 1.0000 0 1.008 3.447915 -1.770334 -3.282307 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395615891417 0.00000000 0.00000000 + C 2 1 0 1.382463487516 120.97420241 0.00000000 + C 3 2 1 1.394701722419 120.99776859 359.79588289 + C 4 3 2 1.394411884982 118.11527206 1.01331663 + H 2 1 3 1.081388890234 119.98196943 179.70473567 + H 3 2 1 1.082029308293 119.37847762 179.43448864 + H 5 4 3 1.082596668303 119.48940948 179.04350718 + C 4 3 2 1.498631290563 122.00202269 179.67912492 + C 9 4 3 1.312679516141 125.39805808 32.72727805 + H 10 9 4 1.081139595805 122.52311319 358.51923871 + H 9 4 3 1.084796645232 114.99228104 209.50921833 + H 10 9 4 1.081263955738 121.65886337 178.63694636 + C 1 2 3 1.496359988664 122.93469541 179.96531979 + H 14 1 2 1.084417534381 114.15537652 179.65459530 + C 14 1 2 1.313572502202 126.89205010 359.61485784 + H 16 14 1 1.080389578902 123.12879056 0.00000000 + H 16 14 1 1.081123137077 121.27329755 180.02100488 + C 5 4 3 1.382279944839 120.85316812 358.74576836 + H 19 5 4 1.082600604000 119.55053731 180.47916469 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637331822927 0.00000000 0.00000000 + C 2 1 0 2.612477381550 120.97420241 0.00000000 + C 3 2 1 2.635604293879 120.99776859 359.79588289 + C 4 3 2 2.635056580501 118.11527206 1.01331663 + H 2 1 3 2.043528846807 119.98196943 179.70473567 + H 3 2 1 2.044739061550 119.37847762 179.43448864 + H 5 4 3 2.045811216588 119.48940948 179.04350718 + C 4 3 2 2.832002714889 122.00202269 179.67912492 + C 9 4 3 2.480604787115 125.39805808 32.72727805 + H 10 9 4 2.043057748609 122.52311319 358.51923871 + H 9 4 3 2.049968570485 114.99228104 209.50921833 + H 10 9 4 2.043292754826 121.65886337 178.63694636 + C 1 2 3 2.827710576332 122.93469541 179.96531979 + H 14 1 2 2.049252154802 114.15537652 179.65459530 + C 14 1 2 2.482292286212 126.89205010 359.61485784 + H 16 14 1 2.041640422067 123.12879056 0.00000000 + H 16 14 1 2.043026646121 121.27329755 180.02100488 + C 5 4 3 2.612130536157 120.85316812 358.74576836 + H 19 5 4 2.045818653978 119.55053731 180.47916469 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.4039698497 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.776950035150 Eh + Energy Change : -379.776950035150 Eh + MAX-DP : 0.000324088715 + RMS-DP : 0.000012507520 + Orbital gradient : 0.000083945327 + Orbital Rotation : 0.000083945327 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.776950305296 Eh + Energy Change : -0.000000270146 Eh + MAX-DP : 0.000191050184 + RMS-DP : 0.000007060809 + Orbital gradient : 0.000034714674 + Orbital Rotation : 0.000049300880 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.776950379166 Eh + Energy Change : -0.000000073870 Eh + MAX-DP : 0.000116452761 + RMS-DP : 0.000004358654 + Orbital gradient : 0.000015371308 + Orbital Rotation : 0.000036286049 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.776950393020 Eh + Energy Change : -0.000000013853 Eh + MAX-DP : 0.000012218833 + RMS-DP : 0.000000593617 + Orbital gradient : 0.000003447369 + Orbital Rotation : 0.000003381409 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77695039 Eh -10334.25620 eV + +Components: +Nuclear Repulsion : 452.40396985 Eh 12310.53788 eV +Electronic Energy : -832.18092024 Eh -22644.79408 eV +One Electron Energy: -1412.73170855 Eh -38442.38416 eV +Two Electron Energy: 580.55078831 Eh 15797.59008 eV + +Virial components: +Potential Energy : -756.57915262 Eh -20587.56539 eV +Kinetic Energy : 376.80220223 Eh 10253.30919 eV 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-0.031012 -0.123927 -0.020168 -0.480550 + 2C 1py 0.175092 -0.209563 -0.446968 -0.193052 -0.599593 0.107485 + 3C 1s 0.096946 -0.020885 -0.026567 0.006474 0.020082 -0.049219 + 3C 2s -0.684921 0.127760 0.191647 -0.040173 -0.154378 0.387748 + 3C 1pz -0.000499 0.206953 0.100358 0.383854 0.489776 0.133618 + 3C 1px -0.012119 -0.273981 -0.175377 -0.265962 -0.481831 -0.014942 + 3C 1py -0.051336 0.461985 -0.097759 -0.212174 0.125523 -0.665275 + 4C 1s 0.019089 -0.022767 0.038676 -0.026659 -0.024572 0.053390 + 4C 2s -0.149003 0.172147 -0.282810 0.205434 0.183304 -0.409074 + 4C 1pz 0.211407 0.167029 -0.040045 0.032640 0.358184 -0.314423 + 4C 1px -0.283871 -0.184420 -0.026445 -0.089465 -0.427177 0.235783 + 4C 1py 0.453314 0.050250 0.509947 0.214634 0.324025 0.466041 + 5H 1s -0.141331 0.247561 -0.067056 0.011303 -0.060671 0.278283 + 6H 1s 0.170474 0.212217 0.031891 0.013841 0.064162 -0.266264 + 7H 1s 0.047482 0.076013 -0.108061 -0.110177 0.101391 -0.242962 + 8C 1s -0.008416 0.002381 -0.073393 0.060357 0.029639 -0.010053 + 8C 2s 0.047797 0.010502 0.581807 -0.502056 -0.240658 0.054095 + 8C 1pz 0.294463 -0.257648 0.517256 -0.663402 -0.373891 -0.094625 + 8C 1px -0.020830 0.005391 -0.169487 0.270970 0.148013 0.086679 + 8C 1py -0.435052 0.603216 0.388933 -0.453692 -0.039765 -0.314757 + 9C 1s -0.000922 0.006514 0.068725 -0.075110 -0.031995 -0.012980 + 9C 2s 0.006108 -0.053103 -0.543075 0.611070 0.265663 0.116202 + 9C 1pz -0.265530 0.398841 0.549123 -0.593903 -0.192737 -0.197295 + 9C 1px 0.012415 -0.053192 -0.198294 0.195217 0.067742 0.039905 + 9C 1py 0.450988 -0.387221 0.364399 -0.397883 -0.236932 0.012083 + 10H 1s 0.299509 -0.371987 -0.077859 0.076151 -0.024965 0.100005 + 11H 1s 0.302797 -0.354161 0.021825 -0.125691 -0.146722 0.010424 + 12H 1s -0.354345 0.319197 -0.049722 0.048198 0.064097 -0.049689 + 13C 1s 0.009321 0.008914 0.065562 0.057366 -0.034555 0.005310 + 13C 2s -0.052073 -0.044984 -0.525149 -0.475953 0.284630 -0.013624 + 13C 1pz -0.215854 -0.273072 -0.287270 -0.432650 0.349066 0.102330 + 13C 1px 0.287346 0.358337 0.201905 0.349528 -0.324937 -0.037353 + 13C 1py -0.384296 -0.454418 0.534355 0.558881 -0.195830 -0.397388 + 14H 1s -0.291778 -0.382803 0.048801 -0.097279 0.179453 -0.008889 + 15C 1s 0.003400 -0.006829 -0.062652 -0.070083 0.041015 0.017787 + 15C 2s -0.025058 0.049858 0.495339 0.569068 -0.340983 -0.158718 + 15C 1pz 0.207020 0.254030 -0.404246 -0.397686 0.180043 0.188919 + 15C 1px -0.278553 -0.325019 0.352391 0.327829 -0.127352 -0.182830 + 15C 1py 0.385221 0.375500 0.368143 0.466049 -0.334859 -0.063351 + 16H 1s -0.285173 -0.390950 0.140876 0.084884 0.014688 -0.131365 + 17H 1s 0.357524 0.325925 -0.014235 0.034237 -0.071073 0.050094 + 18C 1s -0.021681 -0.022001 -0.038356 -0.033097 0.028251 -0.051116 + 18C 2s 0.168505 0.166552 0.281043 0.254477 -0.212530 0.390927 + 18C 1pz -0.200667 0.180490 0.013778 0.035141 -0.369861 0.303093 + 18C 1px 0.114589 -0.170144 -0.106364 -0.015782 0.300041 -0.376925 + 18C 1py 0.505426 -0.076624 0.489499 -0.091695 0.463674 0.378245 + 19H 1s -0.043513 0.104343 0.077011 -0.090650 -0.092418 0.250631 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001961 + 1 C : -0.062737 + 2 C : -0.063871 + 3 C : 0.003988 + 4 C : -0.064999 + 5 H : 0.063250 + 6 H : 0.063566 + 7 H : 0.061696 + 8 C : -0.057204 + 9 C : -0.131786 + 10 H : 0.063016 + 11 H : 0.062135 + 12 H : 0.064126 + 13 C : -0.056944 + 14 H : 0.060627 + 15 C : -0.131944 + 16 H : 0.062146 + 17 H : 0.064314 + 18 C : -0.062667 + 19 H : 0.061327 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115494 s : 3.115494 + pz : 0.974234 p : 2.882545 + px : 0.971805 + py : 0.936507 + 1 C s : 3.124410 s : 3.124410 + pz : 0.988394 p : 2.938327 + px : 0.983298 + py : 0.966634 + 2 C s : 3.124765 s : 3.124765 + pz : 0.986557 p : 2.939106 + px : 0.992902 + py : 0.959648 + 3 C s : 3.116134 s : 3.116134 + pz : 0.970066 p : 2.879878 + px : 0.972760 + py : 0.937053 + 4 C s : 3.125226 s : 3.125226 + pz : 0.987805 p : 2.939773 + px : 0.985850 + py : 0.966118 + 5 H s : 0.936750 s : 0.936750 + 6 H s : 0.936434 s : 0.936434 + 7 H s : 0.938304 s : 0.938304 + 8 C s : 3.132102 s : 3.132102 + pz : 0.990200 p : 2.925102 + px : 0.989343 + py : 0.945559 + 9 C s : 3.141611 s : 3.141611 + pz : 0.988445 p : 2.990175 + px : 1.008303 + py : 0.993427 + 10 H s : 0.936984 s : 0.936984 + 11 H s : 0.937865 s : 0.937865 + 12 H s : 0.935874 s : 0.935874 + 13 C s : 3.131856 s : 3.131856 + pz : 0.991319 p : 2.925088 + px : 0.989522 + py : 0.944247 + 14 H s : 0.939373 s : 0.939373 + 15 C s : 3.140783 s : 3.140783 + pz : 0.999565 p : 2.991161 + px : 1.001002 + py : 0.990594 + 16 H s : 0.937854 s : 0.937854 + 17 H s : 0.935686 s : 0.935686 + 18 C s : 3.126342 s : 3.126342 + pz : 0.986332 p : 2.936325 + px : 0.988609 + py : 0.961384 + 19 H s : 0.938673 s : 0.938673 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0041 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0587 +B( 0-C , 5-H ) : -0.0511 B( 0-C , 13-C ) : 0.8087 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0075 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0306 +B( 1-C , 3-C ) : -0.0590 B( 1-C , 5-H ) : 0.7899 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0666 B( 2-C , 3-C ) : 1.0047 B( 2-C , 4-C ) : -0.0665 +B( 2-C , 5-H ) : -0.0531 B( 2-C , 6-H ) : 0.7899 B( 2-C , 8-C ) : -0.0520 +B( 3-C , 4-C ) : 1.0071 B( 3-C , 6-H ) : -0.0520 B( 3-C , 7-H ) : -0.0524 +B( 3-C , 8-C ) : 0.8031 B( 3-C , 9-C ) : -0.0522 B( 3-C , 11-H ) : -0.0515 +B( 3-C , 18-C ) : -0.0593 B( 4-C , 7-H ) : 0.7894 B( 4-C , 8-C ) : -0.0572 +B( 4-C , 18-C ) : 1.0295 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0521 +B( 8-C , 9-C ) : 1.2090 B( 8-C , 10-H ) : -0.0512 B( 8-C , 11-H ) : 0.7839 +B( 8-C , 12-H ) : -0.0509 B( 9-C , 10-H ) : 0.7846 B( 9-C , 11-H ) : -0.0581 +B( 9-C , 12-H ) : 0.7880 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2070 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0593 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7894 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.009038 + 1 C : -0.033394 + 2 C : -0.034822 + 3 C : 0.011785 + 4 C : -0.036057 + 5 H : 0.031546 + 6 H : 0.031483 + 7 H : 0.029881 + 8 C : -0.022902 + 9 C : -0.075407 + 10 H : 0.032970 + 11 H : 0.030136 + 12 H : 0.033521 + 13 C : -0.023048 + 14 H : 0.028805 + 15 C : -0.075826 + 16 H : 0.032626 + 17 H : 0.033701 + 18 C : -0.033644 + 19 H : 0.029609 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011450 s : 3.011450 + pz : 0.999699 p : 2.979512 + px : 0.998794 + py : 0.981018 + 1 C s : 3.006453 s : 3.006453 + pz : 1.006907 p : 3.026942 + px : 1.006249 + py : 1.013785 + 2 C s : 3.006814 s : 3.006814 + pz : 1.005252 p : 3.028008 + px : 1.011131 + py : 1.011626 + 3 C s : 3.011722 s : 3.011722 + pz : 0.997007 p : 2.976493 + px : 0.998194 + py : 0.981292 + 4 C s : 3.007332 s : 3.007332 + pz : 1.007192 p : 3.028725 + px : 1.008415 + py : 1.013118 + 5 H s : 0.968454 s : 0.968454 + 6 H s : 0.968517 s : 0.968517 + 7 H s : 0.970119 s : 0.970119 + 8 C s : 3.012926 s : 3.012926 + pz : 1.025903 p : 3.009977 + px : 0.993941 + py : 0.990132 + 9 C s : 3.008246 s : 3.008246 + pz : 1.028523 p : 3.067161 + px : 1.012921 + py : 1.025718 + 10 H s : 0.967030 s : 0.967030 + 11 H s : 0.969864 s : 0.969864 + 12 H s : 0.966479 s : 0.966479 + 13 C s : 3.013051 s : 3.013051 + pz : 1.010062 p : 3.009997 + px : 1.007017 + py : 0.992918 + 14 H s : 0.971195 s : 0.971195 + 15 C s : 3.007669 s : 3.007669 + pz : 1.020341 p : 3.068156 + px : 1.019358 + py : 1.028456 + 16 H s : 0.967374 s : 0.967374 + 17 H s : 0.966299 s : 0.966299 + 18 C s : 3.008487 s : 3.008487 + pz : 1.005530 p : 3.025156 + px : 1.006576 + py : 1.013051 + 19 H s : 0.970391 s : 0.970391 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4001 B( 0-C , 3-C ) : 0.1066 B( 0-C , 13-C ) : 1.0475 +B( 0-C , 18-C ) : 1.4019 B( 1-C , 2-C ) : 1.4644 B( 1-C , 4-C ) : 0.1071 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4026 B( 2-C , 6-H ) : 0.9780 +B( 2-C , 18-C ) : 0.1065 B( 3-C , 4-C ) : 1.4052 B( 3-C , 8-C ) : 1.0383 +B( 4-C , 7-H ) : 0.9789 B( 4-C , 18-C ) : 1.4616 B( 8-C , 9-C ) : 1.9616 +B( 8-C , 11-H ) : 0.9750 B( 9-C , 10-H ) : 0.9823 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9514 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04060 -11.04021 -11.03240 -11.03203 -11.02884 -11.02835 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.8 99.0 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 89.2 4.0 + 2 C s 0.0 0.0 0.0 0.0 8.9 4.3 + 3 C s 99.0 0.9 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.7 17.8 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.1 73.8 + + 6 7 8 9 10 11 + -11.02820 -11.02791 -11.01815 -11.01747 -1.10647 -1.03165 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 6.7 0.0 0.0 0.0 11.9 1.9 + 1 C pz 0.0 0.0 0.0 0.0 0.6 0.3 + 1 C px 0.0 0.0 0.0 0.0 0.5 0.5 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.1 + 2 C s 86.6 0.1 0.0 0.0 12.0 1.8 + 2 C pz 0.0 0.0 0.0 0.0 0.6 0.3 + 2 C px 0.0 0.0 0.0 0.0 0.8 0.1 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.4 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 4 C s 0.8 80.6 0.0 0.0 12.0 1.7 + 4 C pz 0.0 0.0 0.0 0.0 0.7 0.3 + 4 C px 0.0 0.0 0.0 0.0 0.5 0.5 + 4 C py 0.0 0.0 0.0 0.0 0.4 1.0 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.3 + 8 C s 0.0 0.0 0.1 0.0 3.0 15.0 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.5 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.1 + 9 C s 0.0 0.0 99.7 0.0 0.8 8.2 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.9 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.1 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.7 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.6 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.2 +13 C px 0.0 0.0 0.0 0.0 0.1 0.3 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 7.9 +15 C pz 0.0 0.0 0.0 0.0 0.1 0.4 +15 C px 0.0 0.0 0.0 0.0 0.0 0.2 +15 C py 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s 2.1 0.9 0.2 0.0 1.0 0.0 + 9 C pz 0.0 0.4 1.3 1.5 0.2 2.4 + 9 C px 0.0 0.4 0.0 0.2 0.5 0.1 + 9 C py 0.0 2.6 3.1 0.1 6.3 1.4 +10 H s 1.1 0.4 1.0 0.7 0.8 1.9 +11 H s 3.7 0.1 2.5 0.5 0.2 3.3 +12 H s 1.0 3.4 3.0 0.0 2.2 1.1 +13 C s 9.6 0.5 2.4 5.1 0.4 3.1 +13 C pz 0.7 0.0 0.7 1.4 0.0 0.5 +13 C px 0.6 0.0 0.8 1.2 0.0 0.7 +13 C py 0.1 0.1 0.0 0.2 0.0 0.5 +14 H s 7.2 0.0 2.6 0.0 0.1 3.3 +15 C s 4.9 3.9 0.3 1.6 0.2 0.0 +15 C pz 0.0 0.7 0.8 0.4 0.4 1.3 +15 C px 0.0 0.3 1.5 0.0 0.4 1.5 +15 C py 0.0 4.5 3.1 8.4 0.0 0.1 +16 H s 2.9 2.9 1.0 0.5 1.2 1.5 +17 H s 1.8 6.7 4.0 2.2 0.0 0.5 +18 C s 5.4 11.7 3.2 4.6 0.1 1.2 +18 C pz 0.5 0.2 2.9 0.6 2.8 2.5 +18 C px 0.2 0.0 2.5 0.6 4.7 1.8 +18 C py 1.2 2.6 1.5 0.0 8.4 3.5 +19 H s 0.8 2.7 0.1 0.0 8.2 2.1 + + 54 55 56 57 58 59 + 0.94359 0.98224 1.01278 1.06904 1.14046 1.16479 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.0 0.1 0.8 0.1 0.4 1.8 + 0 C pz 0.0 0.9 0.6 1.9 7.3 0.6 + 0 C px 0.0 0.3 0.6 2.4 6.5 1.9 + 0 C py 0.2 8.0 0.2 0.4 1.6 10.7 + 1 C s 0.0 0.9 0.2 0.9 0.1 2.9 + 1 C pz 1.9 0.4 0.2 0.3 0.5 5.3 + 1 C px 2.4 0.3 0.6 0.3 1.6 4.8 + 1 C py 0.3 0.3 5.2 0.1 9.1 1.4 + 2 C s 0.0 0.3 0.1 1.1 0.2 2.7 + 2 C pz 2.0 0.2 0.5 0.4 0.3 4.8 + 2 C px 1.8 0.5 0.0 0.5 0.0 5.8 + 2 C py 0.8 1.2 5.8 1.0 10.0 0.2 + 3 C s 9.1 0.4 0.7 0.1 0.4 1.9 + 3 C pz 0.0 1.2 0.4 4.0 6.6 0.5 + 3 C px 0.0 2.2 1.1 1.8 6.3 0.0 + 3 C py 0.1 7.0 0.2 1.5 0.4 11.4 + 4 C s 0.5 0.6 1.2 0.8 0.5 2.3 + 4 C pz 1.2 0.9 0.0 0.0 3.4 2.4 + 4 C px 2.2 1.1 0.0 0.2 5.0 1.4 + 4 C py 6.1 0.1 7.6 1.2 3.1 5.5 + 5 H s 0.6 1.5 0.1 0.0 0.1 2.2 + 6 H s 0.8 1.2 0.0 0.0 0.1 2.0 + 7 H s 0.0 0.2 0.4 0.3 0.3 1.7 + 8 C s 0.0 0.0 5.2 3.5 0.9 0.1 + 8 C pz 2.7 2.1 7.0 11.1 3.4 0.2 + 8 C px 0.0 0.0 0.7 1.9 0.6 0.2 + 8 C py 5.7 11.5 3.8 5.2 0.0 2.9 + 9 C s 0.0 0.0 4.4 5.5 1.0 0.2 + 9 C pz 2.2 4.8 7.9 9.1 0.9 1.0 + 9 C px 0.0 0.1 1.0 0.9 0.1 0.0 + 9 C py 6.3 4.6 3.5 4.0 1.4 0.0 +10 H s 2.6 3.9 0.3 0.3 0.0 0.3 +11 H s 2.7 3.5 0.1 0.6 0.6 0.0 +12 H s 3.6 2.8 0.1 0.1 0.1 0.0 +13 C s 0.0 0.1 4.2 3.2 1.2 0.0 +13 C pz 1.5 2.3 2.1 4.7 3.0 0.2 +13 C px 2.6 3.9 1.0 3.1 2.7 0.0 +13 C py 4.4 6.7 7.5 7.9 0.8 4.5 +14 H s 2.5 4.2 0.0 0.4 0.9 0.0 +15 C s 0.0 0.0 3.7 4.8 1.7 0.4 +15 C pz 1.3 2.0 4.3 4.1 0.8 0.9 +15 C px 2.4 3.2 3.3 2.8 0.4 0.9 +15 C py 4.6 4.3 3.5 5.5 2.8 0.1 +16 H s 2.4 4.2 0.7 0.3 0.0 0.5 +17 H s 3.6 3.0 0.0 0.1 0.2 0.0 +18 C s 0.7 0.6 1.2 1.2 0.7 2.1 +18 C pz 1.1 1.0 0.0 0.0 3.7 2.3 +18 C px 0.3 0.9 0.3 0.0 2.4 3.5 +18 C py 7.4 0.2 7.1 0.2 6.1 3.6 +19 H s 0.0 0.4 0.2 0.2 0.3 1.7 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9980 6.0000 0.0020 3.9802 3.9802 0.0000 + 1 C 6.0627 6.0000 -0.0627 3.9791 3.9791 -0.0000 + 2 C 6.0639 6.0000 -0.0639 3.9787 3.9787 -0.0000 + 3 C 5.9960 6.0000 0.0040 3.9802 3.9802 -0.0000 + 4 C 6.0650 6.0000 -0.0650 3.9787 3.9787 0.0000 + 5 H 0.9367 1.0000 0.0633 0.9960 0.9960 0.0000 + 6 H 0.9364 1.0000 0.0636 0.9960 0.9960 -0.0000 + 7 H 0.9383 1.0000 0.0617 0.9962 0.9962 -0.0000 + 8 C 6.0572 6.0000 -0.0572 3.9763 3.9763 -0.0000 + 9 C 6.1318 6.0000 -0.1318 3.9749 3.9749 0.0000 + 10 H 0.9370 1.0000 0.0630 0.9960 0.9960 -0.0000 + 11 H 0.9379 1.0000 0.0621 0.9961 0.9961 -0.0000 + 12 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 13 C 6.0569 6.0000 -0.0569 3.9764 3.9764 0.0000 + 14 H 0.9394 1.0000 0.0606 0.9963 0.9963 -0.0000 + 15 C 6.1319 6.0000 -0.1319 3.9753 3.9753 -0.0000 + 16 H 0.9379 1.0000 0.0621 0.9961 0.9961 -0.0000 + 17 H 0.9357 1.0000 0.0643 0.9959 0.9959 -0.0000 + 18 C 6.0627 6.0000 -0.0627 3.9786 3.9786 -0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3916 B( 0-C , 3-C ) : 0.1069 B( 0-C , 13-C ) : 1.0339 +B( 0-C , 18-C ) : 1.3931 B( 1-C , 2-C ) : 1.4556 B( 1-C , 4-C ) : 0.1068 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3940 B( 2-C , 6-H ) : 0.9699 +B( 2-C , 18-C ) : 0.1062 B( 3-C , 4-C ) : 1.3965 B( 3-C , 8-C ) : 1.0249 +B( 4-C , 7-H ) : 0.9707 B( 4-C , 18-C ) : 1.4527 B( 8-C , 9-C ) : 1.9541 +B( 8-C , 11-H ) : 0.9669 B( 9-C , 10-H ) : 0.9746 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9439 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.830 sec +Sum of individual times .... 2.656 sec ( 93.9%) + +Fock matrix formation .... 2.645 sec ( 93.5%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776950393183 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.002.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.002.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.061063, 0.013985 -0.122484) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.67142 0.17005 -1.34458 +Nuclear contribution : -0.66185 -0.15158 1.32759 + ----------------------------------------- +Total Dipole Moment : 0.00957 0.01847 -0.01699 + ----------------------------------------- +Magnitude (a.u.) : 0.02686 +Magnitude (Debye) : 0.06827 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.144083 0.023893 0.020662 +Rotational constants in MHz : 4319.510983 716.300896 619.424626 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.016726 -0.020853 -0.002623 +x,y,z [Debye]: 0.042514 -0.053003 -0.006667 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 3 * + * * + * Dihedral ( 9, 8, 3, 2) : 65.45454545 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0300393665 RMS(Int)= 0.4813955719 + Iter 1: RMS(Cart)= 0.0300393665 RMS(Int)= 0.3921462387 + Iter 2: RMS(Cart)= 0.0300393665 RMS(Int)= 0.3040498613 + Iter 3: RMS(Cart)= 0.0300393665 RMS(Int)= 0.2176456445 + Iter 4: RMS(Cart)= 0.0300393665 RMS(Int)= 0.1333936991 + Iter 5: RMS(Cart)= 0.0200353111 RMS(Int)= 0.0785835743 + Iter 6: RMS(Cart)= 0.0118030040 RMS(Int)= 0.0468563706 + Iter 7: RMS(Cart)= 0.0070376785 RMS(Int)= 0.0281449999 + Iter 8: RMS(Cart)= 0.0042272898 RMS(Int)= 0.0169813308 + Iter 9: RMS(Cart)= 0.0025505421 RMS(Int)= 0.0102734568 + Iter 10: RMS(Cart)= 0.0015430407 RMS(Int)= 0.0062254904 + Iter 11: RMS(Cart)= 0.0009350489 RMS(Int)= 0.0037762659 + Iter 12: RMS(Cart)= 0.0005671832 RMS(Int)= 0.0022919958 + Iter 13: RMS(Cart)= 0.0003442505 RMS(Int)= 0.0013916316 + Iter 14: RMS(Cart)= 0.0002090187 RMS(Int)= 0.0008451454 + Iter 15: RMS(Cart)= 0.0001269382 RMS(Int)= 0.0005133308 + Iter 16: RMS(Cart)= 0.0000771007 RMS(Int)= 0.0003118164 + Iter 17: RMS(Cart)= 0.0000468338 RMS(Int)= 0.0001894184 + Iter 18: RMS(Cart)= 0.0000284500 RMS(Int)= 0.0001150691 + Iter 19: RMS(Cart)= 0.0000172830 RMS(Int)= 0.0000699042 + Iter 20: RMS(Cart)= 0.0000104994 RMS(Int)= 0.0000424671 + Iter 21: RMS(Cart)= 0.0000063784 RMS(Int)= 0.0000257991 + Iter 22: RMS(Cart)= 0.0000038749 RMS(Int)= 0.0000156732 + Iter 23: RMS(Cart)= 0.0000023541 RMS(Int)= 0.0000095217 + Iter 24: RMS(Cart)= 0.0000014301 RMS(Int)= 0.0000057845 + Iter 25: RMS(Cart)= 0.0000008688 RMS(Int)= 0.0000035142 + Iter 26: RMS(Cart)= 0.0000005278 RMS(Int)= 0.0000021349 + Iter 27: RMS(Cart)= 0.0000003207 RMS(Int)= 0.0000012970 + Iter 28: RMS(Cart)= 0.0000001948 RMS(Int)= 0.0000007879 + Iter 29: RMS(Cart)= 0.0000001183 RMS(Int)= 0.0000004787 + Iter 30: RMS(Cart)= 0.0000000719 RMS(Int)= 0.0000002908 + Iter 31: RMS(Cart)= 0.0000000437 RMS(Int)= 0.0000001767 + Iter 32: RMS(Cart)= 0.0000000265 RMS(Int)= 0.0000001073 + Iter 33: RMS(Cart)= 0.0000000161 RMS(Int)= 0.0000000652 +CONVERGED +Small eigenvalue found = 1.561e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3991 0.612039 + 2. B(C 2,C 1) 1.3830 0.642336 + 3. B(C 3,C 2) 1.4003 0.614097 + 4. B(C 4,C 3) 1.3954 0.614752 + 5. B(H 5,C 1) 1.0838 0.371674 + 6. B(H 6,C 2) 1.0873 0.370800 + 7. B(H 7,C 4) 1.0829 0.370028 + 8. B(C 8,C 3) 1.5088 0.419203 + 9. B(C 9,C 8) 1.3659 0.830039 + 10. B(H 10,C 9) 1.1285 0.372014 + 11. B(H 11,C 8) 1.0966 0.367050 + 12. B(H 12,C 9) 1.0824 0.371844 + 13. B(C 13,C 0) 1.4971 0.422715 + 14. B(H 14,C 13) 1.0870 0.367561 + 15. B(C 15,C 13) 1.3147 0.827320 + 16. B(H 16,C 15) 1.0829 0.373040 + 17. B(H 17,C 15) 1.0818 0.372037 + 18. B(C 18,C 0) 1.3965 0.611803 + 19. B(C 18,C 4) 1.3829 0.642770 + 20. B(H 19,C 18) 1.0840 0.370023 + 21. A(C 13,C 0,C 18) 119.0918 0.404460 + 22. A(C 1,C 0,C 18) 117.9321 0.432023 + 23. A(C 1,C 0,C 13) 122.9613 0.404487 + 24. A(C 0,C 1,C 2) 120.9876 0.435825 + 25. A(C 0,C 1,H 5) 120.1177 0.354029 + 26. A(C 2,C 1,H 5) 118.8863 0.356943 + 27. A(C 1,C 2,H 6) 119.3070 0.356800 + 28. A(C 1,C 2,C 3) 120.8355 0.436089 + 29. A(C 3,C 2,H 6) 119.8565 0.354089 + 30. A(C 2,C 3,C 8) 120.9973 0.404132 + 31. A(C 4,C 3,C 8) 119.8070 0.404208 + 32. A(C 2,C 3,C 4) 117.8968 0.432658 + 33. A(C 3,C 4,H 7) 119.4484 0.354028 + 34. A(H 7,C 4,C 18) 119.5931 0.356715 + 35. A(C 3,C 4,C 18) 120.9496 0.436226 + 36. A(C 3,C 8,C 9) 121.3991 0.426373 + 37. A(C 3,C 8,H 11) 115.8126 0.331585 + 38. A(C 9,C 8,H 11) 119.6721 0.372147 + 39. A(H 10,C 9,H 12) 114.6036 0.293814 + 40. A(C 8,C 9,H 10) 124.9811 0.373009 + 41. A(C 8,C 9,H 12) 120.4152 0.372980 + 42. A(C 0,C 13,H 14) 114.1860 0.332120 + 43. A(C 0,C 13,C 15) 126.7964 0.426760 + 44. A(H 14,C 13,C 15) 119.0176 0.372026 + 45. A(C 13,C 15,H 16) 123.1849 0.372975 + 46. A(C 13,C 15,H 17) 121.1692 0.372802 + 47. A(H 16,C 15,H 17) 115.6459 0.293966 + 48. A(C 0,C 18,C 4) 121.0540 0.435848 + 49. A(C 0,C 18,H 19) 119.3623 0.353739 + 50. A(C 4,C 18,H 19) 119.5770 0.356714 + 51. D(C 2,C 1,C 0,C 13) -179.9101 0.025881 + 52. D(C 2,C 1,C 0,C 18) -1.3247 0.025881 + 53. D(H 5,C 1,C 0,C 13) -0.9758 0.025881 + 54. D(H 5,C 1,C 0,C 18) 177.6097 0.025881 + 55. D(C 3,C 2,C 1,H 5) 178.5361 0.028681 + 56. D(C 3,C 2,C 1,C 0) -2.5167 0.028681 + 57. D(H 6,C 2,C 1,H 5) -1.0952 0.028681 + 58. D(H 6,C 2,C 1,C 0) 177.8520 0.028681 + 59. D(C 4,C 3,C 2,H 6) -173.9266 0.026066 + 60. D(C 4,C 3,C 2,C 1) 6.4441 0.026066 + 61. D(C 8,C 3,C 2,H 6) -6.9682 0.026066 + 62. D(C 8,C 3,C 2,C 1) 173.4026 0.026066 + 63. D(H 7,C 4,C 3,C 2) 174.4003 0.026124 + 64. D(H 7,C 4,C 3,C 8) 7.2811 0.026124 + 65. D(C 18,C 4,C 3,C 2) -6.6824 0.026124 + 66. D(C 18,C 4,C 3,C 8) -173.8016 0.026124 + 67. D(C 9,C 8,C 3,C 2) 65.4545 0.012029 C + 68. D(C 9,C 8,C 3,C 4) -127.8332 0.012029 + 69. D(H 11,C 8,C 3,C 2) -134.5804 0.012029 + 70. D(H 11,C 8,C 3,C 4) 32.1319 0.012029 + 71. D(H 10,C 9,C 8,C 3) -10.0369 0.050193 + 72. D(H 10,C 9,C 8,H 11) -169.2462 0.050193 + 73. D(H 12,C 9,C 8,C 3) 170.0853 0.050193 + 74. D(H 12,C 9,C 8,H 11) 10.8760 0.050193 + 75. D(H 14,C 13,C 0,C 1) 179.1133 0.012223 + 76. D(H 14,C 13,C 0,C 18) 0.5434 0.012223 + 77. D(C 15,C 13,C 0,C 1) -0.9265 0.012223 + 78. D(C 15,C 13,C 0,C 18) -179.4963 0.012223 + 79. D(H 16,C 15,C 13,C 0) 0.0162 0.049828 + 80. D(H 16,C 15,C 13,H 14) 179.9748 0.049828 + 81. D(H 17,C 15,C 13,C 0) -179.9790 0.049828 + 82. D(H 17,C 15,C 13,H 14) -0.0204 0.049828 + 83. D(C 4,C 18,C 0,C 1) 1.0952 0.025860 + 84. D(H 19,C 18,C 4,C 3) -177.9525 0.028722 + 85. D(H 19,C 18,C 0,C 1) -177.9583 0.025860 + 86. D(H 19,C 18,C 0,C 13) 0.6835 0.025860 + 87. D(C 0,C 18,C 4,C 3) 2.9961 0.028722 + 88. D(C 4,C 18,C 0,C 13) 179.7370 0.025860 + 89. D(C 0,C 18,C 4,H 7) -178.0882 0.028722 + 90. D(H 19,C 18,C 4,H 7) 0.9633 0.028722 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.355247 -1.368353 -0.213260 + C -0.683036 -0.834692 0.557897 + C -0.950115 0.522304 0.551125 + C -0.154780 1.406703 -0.187926 + C 0.824156 0.863866 -1.021089 + H -1.304231 -1.487534 1.159934 + H -1.785676 0.903192 1.133338 + H 1.391582 1.517444 -1.671889 + C -0.527085 2.863052 -0.318117 + C -0.532557 3.695717 0.764637 + H -0.428553 3.362322 1.837693 + H -0.456235 3.285609 -1.327523 + H -0.644347 4.764348 0.633569 + C 0.681577 -2.829147 -0.240739 + H 1.505690 -3.089024 -0.900120 + C 0.081775 -3.782893 0.436768 + H -0.744818 -3.600333 1.112165 + H 0.394397 -4.814671 0.347542 + C 1.094538 -0.492342 -1.010952 + H 1.882472 -0.885569 -1.643052 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.671319 -2.585813 -0.403003 + 1 C 6.0000 0 12.011 -1.290750 -1.577339 1.054273 + 2 C 6.0000 0 12.011 -1.795458 0.987012 1.041475 + 3 C 6.0000 0 12.011 -0.292492 2.658283 -0.355129 + 4 C 6.0000 0 12.011 1.557429 1.632471 -1.929578 + 5 H 1.0000 0 1.008 -2.464640 -2.811031 2.191958 + 6 H 1.0000 0 1.008 -3.374439 1.706786 2.141698 + 7 H 1.0000 0 1.008 2.629708 2.867554 -3.159413 + 8 C 6.0000 0 12.011 -0.996047 5.410383 -0.601154 + 9 C 6.0000 0 12.011 -1.006386 6.983894 1.444954 + 10 H 1.0000 0 1.008 -0.809847 6.353868 3.472736 + 11 H 1.0000 0 1.008 -0.862160 6.208901 -2.508655 + 12 H 1.0000 0 1.008 -1.217639 9.003313 1.197272 + 13 C 6.0000 0 12.011 1.287994 -5.346314 -0.454931 + 14 H 1.0000 0 1.008 2.845341 -5.837410 -1.700981 + 15 C 6.0000 0 12.011 0.154532 -7.148632 0.825371 + 16 H 1.0000 0 1.008 -1.407502 -6.803644 2.101688 + 17 H 1.0000 0 1.008 0.745303 -9.098410 0.656759 + 18 C 6.0000 0 12.011 2.068377 -0.930391 -1.910423 + 19 H 1.0000 0 1.008 3.557357 -1.673482 -3.104918 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395615891417 0.00000000 0.00000000 + C 2 1 0 1.382463487516 120.97420241 0.00000000 + C 3 2 1 1.394701722419 120.99776859 359.79588289 + C 4 3 2 1.394411884982 118.11527206 1.01331663 + H 2 1 3 1.081388890234 119.98196943 179.70473567 + H 3 2 1 1.082029308293 119.37847762 179.43448864 + H 5 4 3 1.082596668303 119.48940948 179.04350718 + C 4 3 2 1.498631290563 122.00202269 179.67912492 + C 9 4 3 1.312679516141 125.39805808 32.72727805 + H 10 9 4 1.081139595805 122.52311319 358.51923871 + H 9 4 3 1.084796645232 114.99228104 209.50921833 + H 10 9 4 1.081263955738 121.65886337 178.63694636 + C 1 2 3 1.496359988664 122.93469541 179.96531979 + H 14 1 2 1.084417534381 114.15537652 179.65459530 + C 14 1 2 1.313572502202 126.89205010 359.61485784 + H 16 14 1 1.080389578902 123.12879056 0.00000000 + H 16 14 1 1.081123137077 121.27329755 180.02100488 + C 5 4 3 1.382279944839 120.85316812 358.74576836 + H 19 5 4 1.082600604000 119.55053731 180.47916469 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637331822927 0.00000000 0.00000000 + C 2 1 0 2.612477381550 120.97420241 0.00000000 + C 3 2 1 2.635604293879 120.99776859 359.79588289 + C 4 3 2 2.635056580501 118.11527206 1.01331663 + H 2 1 3 2.043528846807 119.98196943 179.70473567 + H 3 2 1 2.044739061550 119.37847762 179.43448864 + H 5 4 3 2.045811216588 119.48940948 179.04350718 + C 4 3 2 2.832002714889 122.00202269 179.67912492 + C 9 4 3 2.480604787115 125.39805808 32.72727805 + H 10 9 4 2.043057748609 122.52311319 358.51923871 + H 9 4 3 2.049968570485 114.99228104 209.50921833 + H 10 9 4 2.043292754826 121.65886337 178.63694636 + C 1 2 3 2.827710576332 122.93469541 179.96531979 + H 14 1 2 2.049252154802 114.15537652 179.65459530 + C 14 1 2 2.482292286212 126.89205010 359.61485784 + H 16 14 1 2.041640422067 123.12879056 0.00000000 + H 16 14 1 2.043026646121 121.27329755 180.02100488 + C 5 4 3 2.612130536157 120.85316812 358.74576836 + H 19 5 4 2.045818653978 119.55053731 180.47916469 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.3251210228 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.698e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.683911484069 Eh + Energy Change : -379.683911484069 Eh + MAX-DP : 0.047858695295 + RMS-DP : 0.001825120690 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.699317733673 Eh + Energy Change : -0.015406249604 Eh + MAX-DP : 0.047008821275 + RMS-DP : 0.001752757869 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.712927814758 Eh + Energy Change : -0.013610081084 Eh + MAX-DP : 0.132122215264 + RMS-DP : 0.004851231494 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.095637648423 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.768779848626 Eh + Energy Change : -0.055852033868 Eh + MAX-DP : 0.063301652775 + RMS-DP : 0.002182018036 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.038715891677 + DIIS coefficients: + -0.56880 1.56880 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.761637142894 Eh + Energy Change : 0.007142705732 Eh + MAX-DP : 0.016520371031 + RMS-DP : 0.000601569495 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.010729281385 + DIIS coefficients: + -0.03252 -0.26002 1.29254 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.760161036275 Eh + Energy Change : 0.001476106618 Eh + MAX-DP : 0.005395148762 + RMS-DP : 0.000270801610 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.003906624307 + DIIS coefficients: + 0.02721 -0.03627 -0.58171 1.59077 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.761513049598 Eh + Energy Change : -0.001352013323 Eh + MAX-DP : 0.003347741848 + RMS-DP : 0.000137808762 + Orbital gradient : 0.001416728513 + Orbital Rotation : 0.001416728513 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.761725213343 Eh + Energy Change : -0.000212163745 Eh + MAX-DP : 0.000782700750 + RMS-DP : 0.000033347949 + Orbital gradient : 0.000208522349 + Orbital Rotation : 0.000308423541 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.761726945203 Eh + Energy Change : -0.000001731860 Eh + MAX-DP : 0.000869509719 + RMS-DP : 0.000035801114 + Orbital gradient : 0.000109295304 + Orbital Rotation : 0.000302107668 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.761727574321 Eh + Energy Change : -0.000000629118 Eh + MAX-DP : 0.000122117584 + RMS-DP : 0.000005830317 + Orbital gradient : 0.000034388082 + Orbital Rotation : 0.000054425007 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.761727594423 Eh + Energy Change : -0.000000020102 Eh + MAX-DP : 0.000043448314 + RMS-DP : 0.000001994033 + Orbital gradient : 0.000018127950 + Orbital Rotation : 0.000020348848 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.761727599483 Eh + Energy Change : -0.000000005060 Eh + MAX-DP : 0.000015828113 + RMS-DP : 0.000001132678 + Orbital gradient : 0.000003832285 + Orbital Rotation : 0.000011064578 + Actual Damping : 0.0000 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76172760 Eh -10333.84197 eV + +Components: +Nuclear Repulsion : 450.32512102 Eh 12253.96952 eV +Electronic Energy : -830.08684862 Eh -22587.81149 eV +One Electron Energy: -1408.78936312 Eh -38335.10749 eV +Two Electron Energy: 578.70251449 Eh 15747.29600 eV + +Virial components: +Potential Energy : -756.40695617 Eh -20582.87969 eV +Kinetic Energy : 376.64522857 Eh 10249.03772 eV +Virial Ratio : 2.00827436 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.8312e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5904e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5023e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.1520e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7252e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039153 -300.3906 + 1 2.0000 -11.038591 -300.3753 + 2 2.0000 -11.031169 -300.1734 + 3 2.0000 -11.029902 -300.1389 + 4 2.0000 -11.027492 -300.0733 + 5 2.0000 -11.027379 -300.0702 + 6 2.0000 -11.026716 -300.0522 + 7 2.0000 -11.026414 -300.0440 + 8 2.0000 -11.020309 -299.8779 + 9 2.0000 -11.016410 -299.7717 + 10 2.0000 -1.103413 -30.0254 + 11 2.0000 -1.025274 -27.8991 + 12 2.0000 -0.978814 -26.6349 + 13 2.0000 -0.957884 -26.0654 + 14 2.0000 -0.915985 -24.9252 + 15 2.0000 -0.795043 -21.6342 + 16 2.0000 -0.776562 -21.1313 + 17 2.0000 -0.721904 -19.6440 + 18 2.0000 -0.708930 -19.2910 + 19 2.0000 -0.637143 -17.3375 + 20 2.0000 -0.593912 -16.1612 + 21 2.0000 -0.587826 -15.9956 + 22 2.0000 -0.567452 -15.4412 + 23 2.0000 -0.537916 -14.6374 + 24 2.0000 -0.529531 -14.4093 + 25 2.0000 -0.525731 -14.3059 + 26 2.0000 -0.491295 -13.3688 + 27 2.0000 -0.464928 -12.6513 + 28 2.0000 -0.451578 -12.2881 + 29 2.0000 -0.425366 -11.5748 + 30 2.0000 -0.413760 -11.2590 + 31 2.0000 -0.366150 -9.9634 + 32 2.0000 -0.313564 -8.5325 + 33 2.0000 -0.283579 -7.7166 + 34 2.0000 -0.235085 -6.3970 + 35 0.0000 0.216074 5.8797 + 36 0.0000 0.273779 7.4499 + 37 0.0000 0.303889 8.2692 + 38 0.0000 0.378135 10.2896 + 39 0.0000 0.522718 14.2239 + 40 0.0000 0.564732 15.3671 + 41 0.0000 0.596202 16.2235 + 42 0.0000 0.610389 16.6095 + 43 0.0000 0.651135 17.7183 + 44 0.0000 0.669194 18.2097 + 45 0.0000 0.679026 18.4772 + 46 0.0000 0.685869 18.6635 + 47 0.0000 0.716102 19.4861 + 48 0.0000 0.723652 19.6916 + 49 0.0000 0.762163 20.7395 + 50 0.0000 0.822960 22.3939 + 51 0.0000 0.868572 23.6350 + 52 0.0000 0.882772 24.0215 + 53 0.0000 0.896175 24.3862 + 54 0.0000 0.931636 25.3511 + 55 0.0000 0.961978 26.1768 + 56 0.0000 0.976705 26.5775 + 57 0.0000 1.039572 28.2882 + 58 0.0000 1.131685 30.7947 + 59 0.0000 1.157691 31.5024 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03915 -11.03859 -11.03117 -11.02990 -11.02749 -11.02738 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.061851 -0.989956 -0.016784 0.000302 -0.003125 0.014150 + 0C 2s -0.002317 -0.036201 0.005237 0.000050 -0.001816 0.010287 + 0C 1pz 0.000008 0.000203 0.000057 -0.000002 0.003336 0.000427 + 0C 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0.389428 -0.068080 + 13C 1px 0.169476 0.358836 -0.287325 -0.381320 -0.389086 -0.000277 + 13C 1py -0.218742 -0.258714 0.527639 -0.699585 -0.331174 0.400895 + 14H 1s -0.110986 -0.318631 0.350212 0.046483 0.193396 0.029802 + 15C 1s 0.004403 -0.015936 -0.012755 0.086736 0.051619 -0.015244 + 15C 2s -0.032904 0.122464 0.101753 -0.692965 -0.428729 0.137005 + 15C 1pz 0.070817 0.129255 -0.314196 0.473104 0.236156 -0.171378 + 15C 1px -0.137554 -0.230306 0.412659 -0.437072 -0.193966 0.191306 + 15C 1py 0.266193 0.399283 -0.220084 -0.574574 -0.405737 0.042301 + 16H 1s -0.102955 -0.301052 0.378066 -0.123176 -0.013124 0.139008 + 17H 1s 0.238577 0.296475 -0.300528 -0.027346 -0.068136 -0.060629 + 18C 1s -0.022859 -0.014253 0.011832 0.051764 0.024569 0.054137 + 18C 2s 0.172438 0.106590 -0.095967 -0.389267 -0.185275 -0.411915 + 18C 1pz -0.225927 0.126137 -0.037889 -0.003712 -0.322157 -0.337492 + 18C 1px 0.124244 -0.192163 -0.006077 0.068166 0.244550 0.448370 + 18C 1py 0.679170 0.157067 0.206360 -0.284604 0.558729 -0.314649 + 19H 1s -0.035809 0.172669 0.048341 0.036428 -0.043537 -0.272940 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000895 + 1 C : -0.062786 + 2 C : -0.063498 + 3 C : 0.003974 + 4 C : -0.067193 + 5 H : 0.062376 + 6 H : 0.062391 + 7 H : 0.060713 + 8 C : -0.057902 + 9 C : -0.115088 + 10 H : 0.058035 + 11 H : 0.063247 + 12 H : 0.059075 + 13 C : -0.056493 + 14 H : 0.060028 + 15 C : -0.131817 + 16 H : 0.061657 + 17 H : 0.063700 + 18 C : -0.062257 + 19 H : 0.060943 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.116501 s : 3.116501 + pz : 0.977226 p : 2.882604 + px : 0.969746 + py : 0.935632 + 1 C s : 3.126191 s : 3.126191 + pz : 0.989203 p : 2.936595 + px : 0.979704 + py : 0.967689 + 2 C s : 3.127982 s : 3.127982 + pz : 0.999473 p : 2.935516 + px : 0.980612 + py : 0.955431 + 3 C s : 3.123908 s : 3.123908 + pz : 0.968942 p : 2.872118 + px : 0.965595 + py : 0.937581 + 4 C s : 3.125235 s : 3.125235 + pz : 0.982634 p : 2.941958 + px : 0.994459 + py : 0.964865 + 5 H s : 0.937624 s : 0.937624 + 6 H s : 0.937609 s : 0.937609 + 7 H s : 0.939287 s : 0.939287 + 8 C s : 3.157512 s : 3.157512 + pz : 0.972947 p : 2.900390 + px : 0.992007 + py : 0.935437 + 9 C s : 3.168149 s : 3.168149 + pz : 0.973072 p : 2.946939 + px : 0.995532 + py : 0.978335 + 10 H s : 0.941965 s : 0.941965 + 11 H s : 0.936753 s : 0.936753 + 12 H s : 0.940925 s : 0.940925 + 13 C s : 3.132963 s : 3.132963 + pz : 0.990893 p : 2.923531 + px : 0.987913 + py : 0.944724 + 14 H s : 0.939972 s : 0.939972 + 15 C s : 3.141521 s : 3.141521 + pz : 1.001341 p : 2.990295 + px : 0.999599 + py : 0.989356 + 16 H s : 0.938343 s : 0.938343 + 17 H s : 0.936300 s : 0.936300 + 18 C s : 3.127130 s : 3.127130 + pz : 0.987609 p : 2.935126 + px : 0.986736 + py : 0.960781 + 19 H s : 0.939057 s : 0.939057 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0013 B( 0-C , 2-C ) : -0.0582 B( 0-C , 4-C ) : -0.0590 +B( 0-C , 5-H ) : -0.0505 B( 0-C , 13-C ) : 0.8082 B( 0-C , 14-H ) : -0.0526 +B( 0-C , 18-C ) : 1.0079 B( 0-C , 19-H ) : -0.0523 B( 1-C , 2-C ) : 1.0297 +B( 1-C , 3-C ) : -0.0590 B( 1-C , 5-H ) : 0.7884 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0660 B( 2-C , 3-C ) : 0.9970 B( 2-C , 4-C ) : -0.0659 +B( 2-C , 5-H ) : -0.0532 B( 2-C , 6-H ) : 0.7875 B( 2-C , 8-C ) : -0.0541 +B( 3-C , 4-C ) : 1.0053 B( 3-C , 6-H ) : -0.0513 B( 3-C , 7-H ) : -0.0527 +B( 3-C , 8-C ) : 0.7889 B( 3-C , 9-C ) : -0.0548 B( 3-C , 18-C ) : -0.0588 +B( 4-C , 7-H ) : 0.7889 B( 4-C , 8-C ) : -0.0553 B( 4-C , 18-C ) : 1.0273 +B( 4-C , 19-H ) : -0.0522 B( 7-H , 18-C ) : -0.0522 B( 8-C , 9-C ) : 1.1606 +B( 8-C , 11-H ) : 0.7757 B( 8-C , 12-H ) : -0.0505 B( 9-C , 10-H ) : 0.7640 +B( 9-C , 11-H ) : -0.0518 B( 9-C , 12-H ) : 0.7800 B( 13-C , 14-H ) : 0.7848 +B( 13-C , 15-C ) : 1.2060 B( 13-C , 17-H ) : -0.0514 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0586 B( 15-C , 16-H ) : 0.7838 B( 15-C , 17-H ) : 0.7883 +B( 18-C , 19-H ) : 0.7887 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007604 + 1 C : -0.033534 + 2 C : -0.034734 + 3 C : 0.012352 + 4 C : -0.038586 + 5 H : 0.030957 + 6 H : 0.030492 + 7 H : 0.029106 + 8 C : -0.026571 + 9 C : -0.059118 + 10 H : 0.030353 + 11 H : 0.031744 + 12 H : 0.028501 + 13 C : -0.022697 + 14 H : 0.028451 + 15 C : -0.076052 + 16 H : 0.032349 + 17 H : 0.033226 + 18 C : -0.033228 + 19 H : 0.029383 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.012695 s : 3.012695 + pz : 0.999369 p : 2.979701 + px : 1.000092 + py : 0.980240 + 1 C s : 3.008418 s : 3.008418 + pz : 1.004788 p : 3.025116 + px : 1.006260 + py : 1.014068 + 2 C s : 3.010290 s : 3.010290 + pz : 1.012984 p : 3.024444 + px : 1.003097 + py : 1.008363 + 3 C s : 3.018804 s : 3.018804 + pz : 0.993012 p : 2.968844 + px : 0.994568 + py : 0.981264 + 4 C s : 3.007543 s : 3.007543 + pz : 1.002497 p : 3.031042 + px : 1.017318 + py : 1.011227 + 5 H s : 0.969043 s : 0.969043 + 6 H s : 0.969508 s : 0.969508 + 7 H s : 0.970894 s : 0.970894 + 8 C s : 3.039540 s : 3.039540 + pz : 1.010252 p : 2.987031 + px : 0.994270 + py : 0.982509 + 9 C s : 3.037885 s : 3.037885 + pz : 1.010885 p : 3.021233 + px : 0.996671 + py : 1.013677 + 10 H s : 0.969647 s : 0.969647 + 11 H s : 0.968256 s : 0.968256 + 12 H s : 0.971499 s : 0.971499 + 13 C s : 3.014298 s : 3.014298 + pz : 1.007223 p : 3.008399 + px : 1.007454 + py : 0.993722 + 14 H s : 0.971549 s : 0.971549 + 15 C s : 3.008663 s : 3.008663 + pz : 1.019600 p : 3.067388 + px : 1.019769 + py : 1.028019 + 16 H s : 0.967651 s : 0.967651 + 17 H s : 0.966774 s : 0.966774 + 18 C s : 3.009306 s : 3.009306 + pz : 1.005025 p : 3.023922 + px : 1.006265 + py : 1.012631 + 19 H s : 0.970617 s : 0.970617 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3972 B( 0-C , 3-C ) : 0.1088 B( 0-C , 13-C ) : 1.0477 +B( 0-C , 18-C ) : 1.4050 B( 1-C , 2-C ) : 1.4675 B( 1-C , 4-C ) : 0.1072 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4011 B( 2-C , 6-H ) : 0.9792 +B( 2-C , 18-C ) : 0.1066 B( 3-C , 4-C ) : 1.4114 B( 3-C , 8-C ) : 1.0298 +B( 4-C , 7-H ) : 0.9789 B( 4-C , 18-C ) : 1.4577 B( 8-C , 9-C ) : 1.9656 +B( 8-C , 11-H ) : 0.9749 B( 9-C , 10-H ) : 0.9852 B( 9-C , 12-H ) : 0.9864 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9513 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03915 -11.03859 -11.03117 -11.02990 -11.02749 -11.02738 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.4 99.4 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 31.2 62.2 + 2 C s 0.0 0.0 0.0 0.0 3.4 3.1 + 3 C s 99.4 0.4 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 2.5 0.4 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 62.7 34.1 + + 6 7 8 9 10 11 + -11.02672 -11.02641 -11.02031 -11.01641 -1.10341 -1.02527 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.7 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.9 + 1 C s 6.5 0.1 0.0 0.0 12.1 1.5 + 1 C pz 0.0 0.0 0.0 0.0 0.6 0.2 + 1 C px 0.0 0.0 0.0 0.0 0.6 0.6 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.3 + 2 C s 92.8 0.5 0.0 0.0 11.8 2.5 + 2 C pz 0.0 0.0 0.0 0.0 0.5 0.3 + 2 C px 0.0 0.0 0.0 0.0 0.9 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.3 + 3 C s 0.0 0.0 0.0 0.0 14.0 12.7 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.2 + 4 C s 0.3 96.6 0.0 0.0 12.1 2.7 + 4 C pz 0.0 0.0 0.0 0.0 0.6 0.3 + 4 C px 0.0 0.0 0.0 0.0 0.5 0.6 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.8 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 8 C s 0.0 0.0 0.1 0.0 2.5 11.0 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.3 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.2 + 9 C s 0.0 0.0 99.8 0.0 0.5 5.0 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.6 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.5 +10 H s 0.0 0.0 0.0 0.0 0.1 0.7 +11 H s 0.0 0.0 0.0 0.0 0.3 1.7 +12 H s 0.0 0.0 0.0 0.0 0.1 0.7 +13 C s 0.0 0.0 0.0 0.1 3.1 17.9 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.3 +13 C px 0.0 0.0 0.0 0.0 0.1 0.4 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.8 +15 C s 0.0 0.0 0.0 99.8 0.8 10.2 +15 C pz 0.0 0.0 0.0 0.0 0.1 0.5 +15 C px 0.0 0.0 0.0 0.0 0.0 0.3 +15 C py 0.0 0.0 0.0 0.0 0.2 1.2 +16 H s 0.0 0.0 0.0 0.0 0.1 1.6 +17 H s 0.0 0.0 0.0 0.0 0.1 1.4 +18 C s 0.3 2.7 0.0 0.0 12.4 1.2 +18 C pz 0.0 0.0 0.0 0.0 0.6 0.2 +18 C px 0.0 0.0 0.0 0.0 0.9 0.1 +18 C py 0.0 0.0 0.0 0.0 0.1 1.7 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97881 -0.95788 -0.91599 -0.79504 -0.77656 -0.72190 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.2 0.0 10.0 5.5 0.7 0.0 + 0 C pz 0.1 2.6 0.0 0.3 4.8 0.4 + 0 C px 0.0 3.5 0.0 0.9 6.6 0.1 + 0 C py 3.3 0.0 0.8 2.6 0.0 4.4 + 1 C s 1.3 18.0 2.7 2.9 6.9 0.0 + 1 C pz 0.1 0.1 0.3 0.6 0.0 0.0 + 1 C px 0.0 0.3 0.8 1.3 0.5 0.0 + 1 C py 0.2 1.6 1.2 0.7 6.6 0.0 + 2 C s 0.3 18.0 2.9 0.2 10.3 0.0 + 2 C pz 0.0 0.1 0.3 0.7 0.1 0.0 + 2 C px 0.0 0.0 0.2 0.3 0.3 0.2 + 2 C py 0.8 1.9 1.5 4.6 3.0 0.0 + 3 C s 1.0 0.0 8.5 6.3 0.1 0.1 + 3 C pz 0.0 2.6 0.1 0.0 5.5 0.2 + 3 C px 0.3 3.0 0.1 0.7 5.0 2.0 + 3 C py 3.1 0.4 1.6 1.5 1.7 3.7 + 4 C s 1.7 14.8 4.6 3.3 3.8 3.5 + 4 C pz 0.0 0.1 0.3 0.8 0.0 0.1 + 4 C px 0.1 0.3 0.7 1.9 0.2 0.1 + 4 C py 1.3 1.0 1.2 2.2 4.7 1.7 + 5 H s 0.1 3.8 0.5 1.8 4.4 0.0 + 6 H s 0.0 3.7 0.5 0.1 6.3 0.0 + 7 H s 0.2 3.3 1.0 1.5 3.0 1.8 + 8 C s 17.4 0.3 4.2 1.7 1.2 8.0 + 8 C pz 1.0 0.0 1.2 1.1 1.6 2.4 + 8 C px 0.0 0.1 0.1 0.1 0.4 0.0 + 8 C py 0.4 0.0 4.2 4.6 0.1 0.3 + 9 C s 14.8 0.1 14.1 7.3 1.2 6.5 + 9 C pz 1.3 0.0 0.5 0.2 0.4 3.9 + 9 C py 0.7 0.0 0.0 0.8 0.0 2.3 +10 H s 2.1 0.0 2.4 2.4 0.8 5.2 +11 H s 3.0 0.1 0.9 0.6 1.5 5.6 +12 H s 2.5 0.0 3.5 3.8 0.5 5.3 +13 C s 12.2 0.3 1.7 3.3 0.5 6.7 +13 C pz 0.5 0.0 0.5 1.1 0.6 0.8 +13 C px 0.3 0.0 0.1 0.6 0.9 0.8 +13 C py 1.7 0.0 5.1 5.5 0.2 0.5 +14 H s 2.1 0.2 0.3 1.8 1.4 4.5 +15 C s 14.2 0.1 9.8 7.1 0.0 5.5 +15 C pz 0.5 0.0 0.1 0.3 0.1 1.8 +15 C px 0.4 0.0 0.2 0.2 0.2 1.5 +15 C py 0.8 0.0 0.0 0.9 0.1 2.9 +16 H s 2.3 0.0 1.8 3.4 0.2 5.2 +17 H s 2.5 0.0 2.5 3.6 0.0 4.4 +18 C s 4.2 15.1 2.9 1.2 6.2 4.1 +18 C pz 0.0 0.1 0.4 0.8 0.2 0.0 +18 C px 0.1 0.0 0.1 0.2 0.6 0.1 +18 C py 0.3 1.2 2.8 6.2 1.7 1.3 +19 H s 0.6 3.4 0.7 0.3 4.7 2.3 + + 18 19 20 21 22 23 + -0.70893 -0.63714 -0.59391 -0.58783 -0.56745 -0.53792 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.2 0.7 0.6 1.0 2.6 0.1 + 0 C pz 0.0 0.2 0.4 2.9 0.1 2.4 + 0 C px 0.2 0.0 0.3 4.0 0.2 5.6 + 0 C py 3.1 5.1 1.4 0.4 1.5 0.0 + 1 C s 1.5 0.1 2.5 0.3 0.3 0.3 + 1 C pz 3.6 0.9 1.6 0.1 2.6 4.0 + 1 C px 6.0 0.3 1.7 0.9 3.8 4.6 + 1 C py 0.2 7.2 0.4 1.9 0.6 1.0 + 2 C s 1.0 0.0 2.0 0.6 0.4 0.1 + 2 C pz 3.2 0.8 0.0 0.9 2.4 3.1 + 2 C px 4.5 2.0 0.7 2.2 3.1 1.2 + 2 C py 2.1 6.3 1.6 1.1 0.2 2.4 + 3 C s 2.3 0.8 1.8 0.0 2.2 0.2 + 3 C pz 0.2 0.6 0.2 3.9 0.3 0.6 + 3 C px 0.0 0.7 0.8 2.1 0.0 6.9 + 3 C py 2.8 2.5 3.2 0.0 2.3 0.1 + 4 C s 1.0 0.1 0.6 0.1 1.0 0.4 + 4 C pz 4.0 1.2 0.8 0.0 3.8 6.3 + 4 C px 4.0 1.3 0.7 0.8 4.5 2.3 + 4 C py 0.1 1.2 1.2 11.5 1.4 1.0 + 5 H s 3.9 2.7 5.2 0.2 5.8 1.5 + 6 H s 3.2 3.0 3.4 2.0 5.2 0.8 + 7 H s 4.5 1.9 0.8 2.3 9.1 3.7 + 8 C s 2.8 0.9 0.1 0.5 0.1 0.1 + 8 C pz 1.7 3.2 2.4 6.8 3.5 5.1 + 8 C px 0.0 0.0 0.6 0.2 0.0 0.2 + 8 C py 0.2 5.2 6.6 0.2 0.1 1.3 + 9 C s 1.8 0.2 0.1 0.1 0.0 0.0 + 9 C pz 1.9 4.0 4.7 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0.5 0.1 0.1 3.3 4.9 + 1 C py 0.5 1.6 3.6 1.2 8.5 2.7 + 2 C s 0.0 0.5 1.0 0.6 0.2 2.6 + 2 C pz 2.1 0.1 0.4 0.8 0.4 3.3 + 2 C px 1.9 1.7 0.1 0.8 0.1 6.3 + 2 C py 4.2 3.3 0.1 6.5 8.8 0.6 + 3 C s 8.7 0.5 1.2 0.0 0.2 2.4 + 3 C pz 0.2 0.1 2.7 5.5 4.5 0.0 + 3 C px 1.0 1.5 1.4 4.6 5.7 0.1 + 3 C py 0.6 4.8 1.9 1.8 0.1 10.3 + 4 C s 2.9 0.0 2.2 0.0 0.1 2.8 + 4 C pz 0.3 0.3 1.6 0.1 2.5 3.1 + 4 C px 1.7 0.2 2.3 0.8 4.2 2.1 + 4 C py 7.3 0.6 0.0 8.5 3.8 4.6 + 5 H s 2.2 0.2 1.2 0.0 0.0 2.3 + 6 H s 0.7 1.0 0.4 0.0 0.0 1.9 + 7 H s 0.0 0.0 0.3 0.6 0.2 1.8 + 8 C s 0.3 2.4 3.6 0.0 0.1 0.5 + 8 C pz 4.2 5.6 14.3 2.0 0.9 0.1 + 8 C px 0.0 0.2 0.0 0.3 0.1 0.1 + 8 C py 5.5 17.2 0.6 0.7 0.0 1.4 + 9 C s 0.0 4.5 3.1 0.5 0.1 0.0 + 9 C pz 1.3 16.6 4.7 0.9 0.1 0.1 + 9 C py 5.6 1.5 7.7 0.5 0.3 0.1 +10 H s 1.5 2.3 0.0 0.0 0.0 0.1 +11 H s 2.8 0.0 2.1 0.4 0.3 0.0 +12 H s 3.3 0.1 1.1 0.0 0.0 0.1 +13 C s 0.3 0.3 0.2 6.2 1.6 0.1 +13 C pz 0.4 2.1 0.8 5.1 3.8 0.1 +13 C px 0.9 4.0 2.6 3.7 3.8 0.0 +13 C py 1.3 2.3 8.5 12.6 2.5 4.7 +14 H s 0.4 3.0 3.4 0.2 1.1 0.0 +15 C s 0.0 0.2 0.2 7.2 2.7 0.3 +15 C pz 0.2 0.6 2.9 5.8 1.4 0.8 +15 C px 0.6 1.7 5.1 5.0 0.9 1.0 +15 C py 2.2 4.8 1.6 8.5 4.1 0.0 +16 H s 0.3 2.5 4.1 0.6 0.0 0.5 +17 H s 1.6 2.6 2.4 0.1 0.2 0.1 +18 C s 0.6 0.2 0.3 2.6 0.5 2.3 +18 C pz 1.4 0.5 0.1 0.0 2.9 2.9 +18 C px 0.4 1.2 0.0 0.1 1.6 5.0 +18 C py 13.5 0.7 1.3 2.5 8.8 2.5 +19 H s 0.0 0.9 0.1 0.0 0.1 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9991 6.0000 0.0009 3.9797 3.9797 0.0000 + 1 C 6.0628 6.0000 -0.0628 3.9787 3.9787 -0.0000 + 2 C 6.0635 6.0000 -0.0635 3.9773 3.9773 -0.0000 + 3 C 5.9960 6.0000 0.0040 3.9767 3.9767 0.0000 + 4 C 6.0672 6.0000 -0.0672 3.9782 3.9782 0.0000 + 5 H 0.9376 1.0000 0.0624 0.9961 0.9961 0.0000 + 6 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 7 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + 8 C 6.0579 6.0000 -0.0579 3.9640 3.9640 -0.0000 + 9 C 6.1151 6.0000 -0.1151 3.9654 3.9654 -0.0000 + 10 H 0.9420 1.0000 0.0580 0.9966 0.9966 0.0000 + 11 H 0.9368 1.0000 0.0632 0.9960 0.9960 -0.0000 + 12 H 0.9409 1.0000 0.0591 0.9965 0.9965 -0.0000 + 13 C 6.0565 6.0000 -0.0565 3.9761 3.9761 -0.0000 + 14 H 0.9400 1.0000 0.0600 0.9964 0.9964 0.0000 + 15 C 6.1318 6.0000 -0.1318 3.9750 3.9750 -0.0000 + 16 H 0.9383 1.0000 0.0617 0.9962 0.9962 0.0000 + 17 H 0.9363 1.0000 0.0637 0.9959 0.9959 -0.0000 + 18 C 6.0623 6.0000 -0.0623 3.9783 3.9783 0.0000 + 19 H 0.9391 1.0000 0.0609 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3882 B( 0-C , 3-C ) : 0.1090 B( 0-C , 13-C ) : 1.0339 +B( 0-C , 18-C ) : 1.3960 B( 1-C , 2-C ) : 1.4583 B( 1-C , 4-C ) : 0.1069 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3917 B( 2-C , 6-H ) : 0.9705 +B( 2-C , 18-C ) : 0.1063 B( 3-C , 4-C ) : 1.4023 B( 3-C , 8-C ) : 1.0141 +B( 4-C , 7-H ) : 0.9708 B( 4-C , 18-C ) : 1.4487 B( 8-C , 9-C ) : 1.9514 +B( 8-C , 11-H ) : 0.9645 B( 9-C , 10-H ) : 0.9747 B( 9-C , 12-H ) : 0.9762 +B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-C ) : 1.9436 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9701 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.323 sec +Sum of individual times .... 7.144 sec ( 97.6%) + +Fock matrix formation .... 7.127 sec ( 97.3%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.761727600367 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001236343 -0.001313714 -0.000715598 + 2 C : -0.000948395 0.001309666 0.000158042 + 3 C : -0.006691421 -0.003261669 -0.007123265 + 4 C : 0.030107580 0.007316774 0.022649130 + 5 C : -0.004170356 -0.002406008 -0.005707412 + 6 H : -0.001304246 -0.000754045 0.001622077 + 7 H : -0.004237164 0.000337875 0.001760668 + 8 H : -0.000265044 0.000085648 -0.000442105 + 9 C : -0.037619539 -0.043734136 -0.066734751 + 10 C : 0.004408246 0.044694084 0.027144628 + 11 H : 0.005111062 -0.004949737 0.038854259 + 12 H : 0.010307148 0.003292435 -0.009260532 + 13 H : 0.002100328 -0.000816447 -0.000105331 + 14 C : -0.000106462 0.000885092 -0.000032710 + 15 H : 0.001778141 -0.000464327 -0.001431185 + 16 C : 0.000278122 -0.000753376 -0.000189271 + 17 H : -0.001886905 0.000331740 0.001482075 + 18 H : 0.000357558 -0.000481097 -0.000187068 + 19 C : 0.000465658 0.001082461 -0.001169728 + 20 H : 0.001079346 -0.000401219 -0.000571924 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1182737149 +RMS gradient ... 0.0152690709 +MAX gradient ... 0.0667347512 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.882 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.733 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.761727600 Eh +Current gradient norm .... 0.118273715 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.935883456 +Lowest eigenvalues of augmented Hessian: + -0.018439664 0.012164131 0.021167107 0.022036836 0.025464663 +Length of the computed step .... 0.376446172 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.018440 + iter: 1 x= -0.026994 g= 6.045082 f(x)= 0.051712 + iter: 2 x= -0.030918 g= 3.342285 f(x)= 0.013114 + iter: 3 x= -0.031461 g= 2.647010 f(x)= 0.001437 + iter: 4 x= -0.031469 g= 2.567007 f(x)= 0.000022 + iter: 5 x= -0.031469 g= 2.565778 f(x)= 0.000000 + iter: 6 x= -0.031469 g= 2.565778 f(x)= 0.000000 +The output lambda is .... -0.031469 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0453962980 RMS(Int)= 0.0315924877 + Iter 1: RMS(Cart)= 0.0025166930 RMS(Int)= 0.0013639571 + Iter 2: RMS(Cart)= 0.0001994956 RMS(Int)= 0.0001576035 + Iter 3: RMS(Cart)= 0.0000253514 RMS(Int)= 0.0000168654 + Iter 4: RMS(Cart)= 0.0000024154 RMS(Int)= 0.0000019419 + Iter 5: RMS(Cart)= 0.0000002911 RMS(Int)= 0.0000002036 + Iter 6: RMS(Cart)= 0.0000000294 RMS(Int)= 0.0000000236 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000734537 RMS(Int)= 0.0002195506 + Iter 1: RMS(Cart)= 0.0000387040 RMS(Int)= 0.0001156856 + Iter 2: RMS(Cart)= 0.0000203939 RMS(Int)= 0.0000609573 + Iter 3: RMS(Cart)= 0.0000107460 RMS(Int)= 0.0000321197 + Iter 4: RMS(Cart)= 0.0000056623 RMS(Int)= 0.0000169246 + Iter 5: RMS(Cart)= 0.0000029836 RMS(Int)= 0.0000089180 + Iter 6: RMS(Cart)= 0.0000015721 RMS(Int)= 0.0000046991 + Iter 7: RMS(Cart)= 0.0000008284 RMS(Int)= 0.0000024761 + Iter 8: RMS(Cart)= 0.0000004365 RMS(Int)= 0.0000013047 + Iter 9: RMS(Cart)= 0.0000002300 RMS(Int)= 0.0000006875 + Iter 10: RMS(Cart)= 0.0000001212 RMS(Int)= 0.0000003622 + Iter 11: RMS(Cart)= 0.0000000639 RMS(Int)= 0.0000001909 + Iter 12: RMS(Cart)= 0.0000000336 RMS(Int)= 0.0000001006 + Iter 13: RMS(Cart)= 0.0000000177 RMS(Int)= 0.0000000530 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0094083820 0.0001000000 NO + MAX gradient 0.0759176171 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1608456607 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0598 Max(Angles) 1.90 + Max(Dihed) 9.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3991 0.003816 -0.0032 1.3959 + 2. B(C 2,C 1) 1.3830 0.000764 -0.0007 1.3824 + 3. B(C 3,C 2) 1.4003 0.005062 -0.0043 1.3960 + 4. B(C 4,C 3) 1.3954 0.002006 -0.0016 1.3938 + 5. B(H 5,C 1) 1.0838 0.002103 -0.0028 1.0810 + 6. B(H 6,C 2) 1.0873 0.004317 -0.0058 1.0815 + 7. B(H 7,C 4) 1.0829 0.000179 -0.0002 1.0827 + 8. B(C 8,C 3) 1.5088 0.003283 -0.0040 1.5048 + 9. B(C 9,C 8) 1.3659 0.075918 -0.0563 1.3097 + 10. B(H 10,C 9) 1.1285 0.038880 -0.0598 1.0687 + 11. B(H 11,C 8) 1.0966 0.010459 -0.0145 1.0821 + 12. B(H 12,C 9) 1.0824 -0.001010 0.0013 1.0838 + 13. B(C 13,C 0) 1.4971 0.000569 -0.0007 1.4964 + 14. B(H 14,C 13) 1.0870 0.002327 -0.0031 1.0838 + 15. B(C 15,C 13) 1.3147 0.001796 -0.0011 1.3136 + 16. B(H 16,C 15) 1.0829 0.002421 -0.0032 1.0797 + 17. B(H 17,C 15) 1.0818 0.000578 -0.0008 1.0810 + 18. B(C 18,C 0) 1.3965 0.001663 -0.0013 1.3952 + 19. B(C 18,C 4) 1.3829 -0.000038 0.0001 1.3830 + 20. B(H 19,C 18) 1.0840 0.001264 -0.0017 1.0823 + 21. A(C 13,C 0,C 18) 119.09 -0.000530 0.06 119.16 + 22. A(C 1,C 0,C 18) 117.93 0.000423 -0.04 117.90 + 23. A(C 1,C 0,C 13) 122.96 0.000093 -0.02 122.94 + 24. A(C 0,C 1,C 2) 120.99 0.000193 -0.02 120.96 + 25. A(C 0,C 1,H 5) 120.12 0.000495 -0.08 120.04 + 26. A(C 2,C 1,H 5) 118.89 -0.000694 0.10 118.99 + 27. A(C 1,C 2,H 6) 119.31 -0.000501 0.09 119.40 + 28. A(C 1,C 2,C 3) 120.84 -0.001287 0.16 121.00 + 29. A(C 3,C 2,H 6) 119.86 0.001788 -0.25 119.60 + 30. A(C 2,C 3,C 8) 121.00 -0.001217 0.39 121.39 + 31. A(C 4,C 3,C 8) 119.81 -0.000036 0.23 120.04 + 32. A(C 2,C 3,C 4) 117.90 -0.000098 0.08 117.98 + 33. A(C 3,C 4,H 7) 119.45 -0.000477 0.05 119.50 + 34. A(H 7,C 4,C 18) 119.59 -0.000338 0.03 119.63 + 35. A(C 3,C 4,C 18) 120.95 0.000810 -0.08 120.87 + 36. A(C 3,C 8,C 9) 121.40 -0.011244 1.90 123.30 + 37. A(C 3,C 8,H 11) 115.81 0.002255 0.34 116.15 + 38. A(C 9,C 8,H 11) 119.67 0.005093 -0.39 119.29 + 39. A(H 10,C 9,H 12) 114.60 -0.004683 0.80 115.40 + 40. A(C 8,C 9,H 10) 124.98 0.009558 -1.48 123.51 + 41. A(C 8,C 9,H 12) 120.42 -0.004869 0.67 121.09 + 42. A(C 0,C 13,H 14) 114.19 0.000159 -0.02 114.17 + 43. A(C 0,C 13,C 15) 126.80 -0.000514 0.07 126.86 + 44. A(H 14,C 13,C 15) 119.02 0.000354 -0.05 118.97 + 45. A(C 13,C 15,H 16) 123.18 0.000263 -0.04 123.15 + 46. A(C 13,C 15,H 17) 121.17 -0.000382 0.06 121.22 + 47. A(H 16,C 15,H 17) 115.65 0.000119 -0.02 115.63 + 48. A(C 0,C 18,C 4) 121.05 -0.000377 0.08 121.13 + 49. A(C 0,C 18,H 19) 119.36 0.000202 -0.04 119.32 + 50. A(C 4,C 18,H 19) 119.58 0.000171 -0.03 119.54 + 51. D(C 2,C 1,C 0,C 13) -179.91 0.000096 -0.05 -179.96 + 52. D(C 2,C 1,C 0,C 18) -1.32 -0.000592 0.38 -0.95 + 53. D(H 5,C 1,C 0,C 13) -0.98 -0.000298 0.12 -0.86 + 54. D(H 5,C 1,C 0,C 18) 177.61 -0.000986 0.55 178.16 + 55. D(C 3,C 2,C 1,H 5) 178.54 -0.000945 0.51 179.05 + 56. D(C 3,C 2,C 1,C 0) -2.52 -0.001322 0.68 -1.84 + 57. D(H 6,C 2,C 1,H 5) -1.10 -0.000983 0.73 -0.36 + 58. D(H 6,C 2,C 1,C 0) 177.85 -0.001361 0.90 178.75 + 59. D(C 4,C 3,C 2,H 6) -173.93 0.003180 -1.92 -175.84 + 60. D(C 4,C 3,C 2,C 1) 6.44 0.003150 -1.70 4.75 + 61. D(C 8,C 3,C 2,H 6) -6.97 -0.003501 1.60 -5.36 + 62. D(C 8,C 3,C 2,C 1) 173.40 -0.003531 1.82 175.23 + 63. D(H 7,C 4,C 3,C 2) 174.40 -0.002941 1.63 176.03 + 64. D(H 7,C 4,C 3,C 8) 7.28 0.003817 -1.87 5.41 + 65. D(C 18,C 4,C 3,C 2) -6.68 -0.003238 1.71 -4.98 + 66. D(C 18,C 4,C 3,C 8) -173.80 0.003521 -1.79 -175.60 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.010945 0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -127.83 0.004125 3.57 -124.26 + 69. D(H 11,C 8,C 3,C 2) -134.58 0.000068 5.65 -128.93 + 70. D(H 11,C 8,C 3,C 4) 32.13 -0.006751 9.22 41.35 + 71. D(H 10,C 9,C 8,C 3) -10.04 -0.004251 1.45 -8.59 + 72. D(H 10,C 9,C 8,H 11) -169.25 0.007761 -4.58 -173.83 + 73. D(H 12,C 9,C 8,C 3) 170.09 -0.007787 4.60 174.69 + 74. D(H 12,C 9,C 8,H 11) 10.88 0.004225 -1.42 9.45 + 75. D(H 14,C 13,C 0,C 1) 179.11 -0.000281 0.13 179.25 + 76. D(H 14,C 13,C 0,C 18) 0.54 0.000402 -0.30 0.24 + 77. D(C 15,C 13,C 0,C 1) -0.93 -0.000249 0.10 -0.82 + 78. D(C 15,C 13,C 0,C 18) -179.50 0.000433 -0.33 -179.83 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000031 -0.02 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.97 0.000064 -0.05 179.93 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000007 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000040 -0.03 -0.05 + 83. D(C 4,C 18,C 0,C 1) 1.10 0.000645 -0.39 0.71 + 84. D(H 19,C 18,C 4,C 3) -177.95 0.001007 -0.54 -178.49 + 85. D(H 19,C 18,C 0,C 1) -177.96 0.000977 -0.53 -178.48 + 86. D(H 19,C 18,C 0,C 13) 0.68 0.000324 -0.11 0.57 + 87. D(C 0,C 18,C 4,C 3) 3.00 0.001339 -0.68 2.32 + 88. D(C 4,C 18,C 0,C 13) 179.74 -0.000008 0.03 179.76 + 89. D(C 0,C 18,C 4,H 7) -178.09 0.001041 -0.60 -178.69 + 90. D(H 19,C 18,C 4,H 7) 0.96 0.000709 -0.46 0.50 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.351818 -1.365097 -0.211355 + C -0.689045 -0.835462 0.553245 + C -0.956130 0.520872 0.548546 + C -0.169561 1.406097 -0.190846 + C 0.828957 0.871027 -1.002835 + H -1.309518 -1.489532 1.149664 + H -1.781564 0.901371 1.134678 + H 1.410722 1.528906 -1.636011 + C -0.515249 2.867489 -0.287335 + C -0.491167 3.679562 0.739878 + H -0.355452 3.351400 1.747827 + H -0.555780 3.281443 -1.286339 + H -0.663312 4.742436 0.616626 + C 0.679236 -2.824943 -0.240073 + H 1.506504 -3.081379 -0.891680 + C 0.076443 -3.781071 0.429219 + H -0.752772 -3.601884 1.097151 + H 0.390391 -4.811618 0.339630 + C 1.099477 -0.485254 -0.994538 + H 1.896003 -0.874362 -1.615453 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.664840 -2.579659 -0.399402 + 1 C 6.0000 0 12.011 -1.302107 -1.578793 1.045481 + 2 C 6.0000 0 12.011 -1.806825 0.984305 1.036602 + 3 C 6.0000 0 12.011 -0.320424 2.657138 -0.360646 + 4 C 6.0000 0 12.011 1.566501 1.646003 -1.895083 + 5 H 1.0000 0 1.008 -2.474630 -2.814807 2.172551 + 6 H 1.0000 0 1.008 -3.366668 1.703344 2.144230 + 7 H 1.0000 0 1.008 2.665878 2.889214 -3.091613 + 8 C 6.0000 0 12.011 -0.973679 5.418769 -0.542985 + 9 C 6.0000 0 12.011 -0.928172 6.953364 1.398168 + 10 H 1.0000 0 1.008 -0.671707 6.333229 3.302915 + 11 H 1.0000 0 1.008 -1.050271 6.201028 -2.430828 + 12 H 1.0000 0 1.008 -1.253477 8.961905 1.165254 + 13 C 6.0000 0 12.011 1.283570 -5.338369 -0.453672 + 14 H 1.0000 0 1.008 2.846880 -5.822963 -1.685031 + 15 C 6.0000 0 12.011 0.144457 -7.145189 0.811106 + 16 H 1.0000 0 1.008 -1.422533 -6.806575 2.073315 + 17 H 1.0000 0 1.008 0.737733 -9.092641 0.641807 + 18 C 6.0000 0 12.011 2.077711 -0.916997 -1.879404 + 19 H 1.0000 0 1.008 3.582926 -1.652305 -3.052764 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395894540258 0.00000000 0.00000000 + C 2 1 0 1.382387852688 120.96247938 0.00000000 + C 3 2 1 1.396071511676 121.00259129 358.16153057 + C 4 3 2 1.393794526192 117.95364162 4.75057417 + H 2 1 3 1.080976877174 120.04234564 179.10658586 + H 3 2 1 1.081512753849 119.39363447 178.75254266 + H 5 4 3 1.082667063447 119.49779961 176.02438538 + C 4 3 2 1.504817967495 121.35345345 175.22397668 + C 9 4 3 1.309660251994 123.20622365 65.45454250 + H 10 9 4 1.068676486905 123.48346482 351.39819606 + H 9 4 3 1.082131528226 116.05890280 231.09290223 + H 10 9 4 1.083755335003 121.06399774 174.67810406 + C 1 2 3 1.496388437266 122.94439206 180.03793733 + H 14 1 2 1.083846814041 114.16502659 179.24499379 + C 14 1 2 1.313579328336 126.86401582 359.17643220 + H 16 14 1 1.079740664980 123.14878273 0.00000000 + H 16 14 1 1.081026242207 121.22467194 180.01938918 + C 5 4 3 1.383021533807 120.87092030 355.01779667 + H 19 5 4 1.082309555023 119.54297994 181.50919045 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637858392923 0.00000000 0.00000000 + C 2 1 0 2.612334452440 120.96247938 0.00000000 + C 3 2 1 2.638192820437 121.00259129 358.16153057 + C 4 3 2 2.633889941461 117.95364162 4.75057417 + H 2 1 3 2.042750254959 120.04234564 179.10658586 + H 3 2 1 2.043762915118 119.39363447 178.75254266 + H 5 4 3 2.045944244132 119.49779961 176.02438538 + C 4 3 2 2.843693839970 121.35345345 175.22397668 + C 9 4 3 2.474899204752 123.20622365 65.45454250 + H 10 9 4 2.019505886012 123.48346482 351.39819606 + H 9 4 3 2.044932229228 116.05890280 231.09290223 + H 10 9 4 2.048000779331 121.06399774 174.67810406 + C 1 2 3 2.827764336399 122.94439206 180.03793733 + H 14 1 2 2.048173649661 114.16502659 179.24499379 + C 14 1 2 2.482305185735 126.86401582 359.17643220 + H 16 14 1 2.040414152470 123.14878273 0.00000000 + H 16 14 1 2.042843541353 121.22467194 180.01938918 + C 5 4 3 2.613531936211 120.87092030 355.01779667 + H 19 5 4 2.045268651120 119.54297994 181.50919045 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.688e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7676973687 0.000000000000 0.00832220 0.00035619 0.0233414 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76829658 -0.0005992072 0.002450 0.002450 0.027778 0.001149 + *** Restarting incremental Fock matrix formation *** + 2 -379.77033562 -0.0020390430 0.002951 0.003451 0.012949 0.000491 + 3 -379.77065994 -0.0003243164 0.001265 0.002683 0.009027 0.000332 + 4 -379.77072702 -0.0000670856 0.000224 0.000293 0.000842 0.000047 + 5 -379.77072835 -0.0000013245 0.000120 0.000107 0.000353 0.000018 + 6 -379.77072868 -0.0000003339 0.000022 0.000036 0.000144 0.000006 + 7 -379.77072870 -0.0000000228 0.000007 0.000012 0.000022 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77072870 Eh -10334.08690 eV + Last Energy change ... -1.6654e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1311e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.770728703835 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000472048 -0.000174982 -0.000394192 + 2 C : -0.000519965 0.000485158 0.000450803 + 3 C : -0.006522621 -0.002448146 -0.005161005 + 4 C : 0.020034274 0.007994560 0.016760698 + 5 C : -0.003606177 -0.001406074 -0.003634691 + 6 H : 0.000195024 0.000409736 -0.000108045 + 7 H : 0.000381130 -0.000918804 -0.000773580 + 8 H : -0.000190483 0.000054951 -0.000053452 + 9 C : -0.028574646 -0.000411208 -0.007354804 + 10 C : 0.014320450 -0.012109133 0.008696015 + 11 H : -0.001965714 0.005975482 -0.010929476 + 12 H : 0.007068746 0.001409835 0.003358137 + 13 H : -0.001239420 0.001379714 -0.000744851 + 14 C : 0.000573665 -0.000070927 -0.000460486 + 15 H : -0.000369235 0.000146345 0.000339357 + 16 C : -0.000664551 0.000043967 0.000476072 + 17 H : 0.000436092 -0.000108758 -0.000358963 + 18 H : 0.000052109 0.000104623 -0.000053258 + 19 C : 0.000310753 -0.000416776 -0.000282620 + 20 H : -0.000191478 0.000060436 0.000228342 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0487767091 +RMS gradient ... 0.0062970461 +MAX gradient ... 0.0285746456 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.900 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.752 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.770728704 Eh +Current gradient norm .... 0.048776709 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.934285840 +Lowest eigenvalues of augmented Hessian: + -0.003820936 0.012164173 0.020783134 0.021584206 0.025412917 +Length of the computed step .... 0.381601469 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003821 + iter: 1 x= -0.008126 g= 12.919097 f(x)= 0.055620 + iter: 2 x= -0.009806 g= 7.606282 f(x)= 0.012780 + iter: 3 x= -0.009983 g= 6.331105 f(x)= 0.001115 + iter: 4 x= -0.009984 g= 6.214477 f(x)= 0.000010 + iter: 5 x= -0.009984 g= 6.213392 f(x)= 0.000000 + iter: 6 x= -0.009984 g= 6.213392 f(x)= 0.000000 +The output lambda is .... -0.009984 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0484768420 RMS(Int)= 0.9364996704 + Iter 1: RMS(Cart)= 0.0028985031 RMS(Int)= 0.0018290895 + Iter 2: RMS(Cart)= 0.0003138887 RMS(Int)= 0.0002515248 + Iter 3: RMS(Cart)= 0.0000434002 RMS(Int)= 0.0000310681 + Iter 4: RMS(Cart)= 0.0000050881 RMS(Int)= 0.0000043972 + Iter 5: RMS(Cart)= 0.0000007232 RMS(Int)= 0.0000005370 + Iter 6: RMS(Cart)= 0.0000000867 RMS(Int)= 0.0000000746 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000735932 RMS(Int)= 0.0002391214 + Iter 1: RMS(Cart)= 0.0000400356 RMS(Int)= 0.0001300857 + Iter 2: RMS(Cart)= 0.0000217800 RMS(Int)= 0.0000707688 + Iter 3: RMS(Cart)= 0.0000118487 RMS(Int)= 0.0000384994 + Iter 4: RMS(Cart)= 0.0000064459 RMS(Int)= 0.0000209444 + Iter 5: RMS(Cart)= 0.0000035067 RMS(Int)= 0.0000113941 + Iter 6: RMS(Cart)= 0.0000019077 RMS(Int)= 0.0000061986 + Iter 7: RMS(Cart)= 0.0000010378 RMS(Int)= 0.0000033721 + Iter 8: RMS(Cart)= 0.0000005646 RMS(Int)= 0.0000018345 + Iter 9: RMS(Cart)= 0.0000003071 RMS(Int)= 0.0000009980 + Iter 10: RMS(Cart)= 0.0000001671 RMS(Int)= 0.0000005429 + Iter 11: RMS(Cart)= 0.0000000909 RMS(Int)= 0.0000002954 + Iter 12: RMS(Cart)= 0.0000000495 RMS(Int)= 0.0000001607 + Iter 13: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000874 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0090011035 0.0000050000 NO + RMS gradient 0.0019173838 0.0001000000 NO + MAX gradient 0.0123929479 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1971318851 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0160 Max(Angles) 1.39 + Max(Dihed) 11.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3959 0.000502 -0.0005 1.3954 + 2. B(C 2,C 1) 1.3824 -0.000585 0.0004 1.3828 + 3. B(C 3,C 2) 1.3961 0.002116 -0.0022 1.3939 + 4. B(C 4,C 3) 1.3938 0.000338 -0.0005 1.3933 + 5. B(H 5,C 1) 1.0810 -0.000419 0.0004 1.0814 + 6. B(H 6,C 2) 1.0815 -0.001033 0.0011 1.0826 + 7. B(H 7,C 4) 1.0827 -0.000038 0.0000 1.0827 + 8. B(C 8,C 3) 1.5048 -0.000813 0.0008 1.5056 + 9. B(C 9,C 8) 1.3097 -0.005079 0.0002 1.3099 + 10. B(H 10,C 9) 1.0687 -0.012393 0.0160 1.0847 + 11. B(H 11,C 8) 1.0821 -0.002826 0.0031 1.0852 + 12. B(H 12,C 9) 1.0838 0.001635 -0.0021 1.0816 + 13. B(C 13,C 0) 1.4964 -0.000105 0.0001 1.4965 + 14. B(H 14,C 13) 1.0838 -0.000520 0.0005 1.0844 + 15. B(C 15,C 13) 1.3136 0.000084 -0.0001 1.3135 + 16. B(H 16,C 15) 1.0797 -0.000575 0.0006 1.0803 + 17. B(H 17,C 15) 1.0810 -0.000080 0.0001 1.0811 + 18. B(C 18,C 0) 1.3952 -0.000346 0.0003 1.3955 + 19. B(C 18,C 4) 1.3830 0.000172 -0.0001 1.3829 + 20. B(H 19,C 18) 1.0823 -0.000294 0.0003 1.0826 + 21. A(C 13,C 0,C 18) 119.16 -0.000041 -0.01 119.15 + 22. A(C 1,C 0,C 18) 117.89 -0.000015 0.04 117.93 + 23. A(C 1,C 0,C 13) 122.94 0.000049 -0.02 122.92 + 24. A(C 0,C 1,C 2) 120.96 0.000300 -0.02 120.94 + 25. A(C 0,C 1,H 5) 120.04 0.000027 -0.02 120.02 + 26. A(C 2,C 1,H 5) 118.99 -0.000332 0.05 119.04 + 27. A(C 1,C 2,H 6) 119.39 -0.000539 0.10 119.49 + 28. A(C 1,C 2,C 3) 121.00 -0.000009 -0.01 120.99 + 29. A(C 3,C 2,H 6) 119.60 0.000547 -0.09 119.51 + 30. A(C 2,C 3,C 8) 121.35 0.000319 0.27 121.62 + 31. A(C 4,C 3,C 8) 120.00 -0.000016 0.31 120.31 + 32. A(C 2,C 3,C 4) 117.95 -0.001009 0.29 118.24 + 33. A(C 3,C 4,H 7) 119.50 -0.000442 0.07 119.57 + 34. A(H 7,C 4,C 18) 119.62 -0.000168 0.03 119.66 + 35. A(C 3,C 4,C 18) 120.87 0.000605 -0.10 120.77 + 36. A(C 3,C 8,C 9) 123.21 -0.005333 1.39 124.59 + 37. A(C 3,C 8,H 11) 116.06 0.003809 0.14 116.20 + 38. A(C 9,C 8,H 11) 119.18 -0.000371 0.65 119.84 + 39. A(H 10,C 9,H 12) 115.38 -0.001102 0.25 115.62 + 40. A(C 8,C 9,H 10) 123.48 0.003582 -0.66 122.82 + 41. A(C 8,C 9,H 12) 121.06 -0.002523 0.41 121.48 + 42. A(C 0,C 13,H 14) 114.17 0.000031 -0.01 114.16 + 43. A(C 0,C 13,C 15) 126.86 -0.000101 0.02 126.88 + 44. A(H 14,C 13,C 15) 118.97 0.000070 -0.01 118.96 + 45. A(C 13,C 15,H 16) 123.15 0.000085 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.22 -0.000145 0.03 121.25 + 47. A(H 16,C 15,H 17) 115.63 0.000060 -0.01 115.62 + 48. A(C 0,C 18,C 4) 121.13 -0.000053 0.03 121.16 + 49. A(C 0,C 18,H 19) 119.32 -0.000041 -0.01 119.32 + 50. A(C 4,C 18,H 19) 119.54 0.000091 -0.02 119.52 + 51. D(C 2,C 1,C 0,C 13) -179.96 0.000075 -0.10 -180.06 + 52. D(C 2,C 1,C 0,C 18) -0.95 -0.000408 0.44 -0.51 + 53. D(H 5,C 1,C 0,C 13) -0.86 -0.000275 0.21 -0.64 + 54. D(H 5,C 1,C 0,C 18) 178.16 -0.000759 0.75 178.91 + 55. D(C 3,C 2,C 1,H 5) 179.05 -0.000683 0.60 179.65 + 56. D(C 3,C 2,C 1,C 0) -1.84 -0.001027 0.91 -0.93 + 57. D(H 6,C 2,C 1,H 5) -0.36 -0.000517 0.56 0.19 + 58. D(H 6,C 2,C 1,C 0) 178.75 -0.000861 0.87 179.62 + 59. D(C 4,C 3,C 2,H 6) -175.84 0.002158 -2.13 -177.97 + 60. D(C 4,C 3,C 2,C 1) 4.75 0.002331 -2.17 2.58 + 61. D(C 8,C 3,C 2,H 6) -5.37 -0.002677 2.19 -3.18 + 62. D(C 8,C 3,C 2,C 1) 175.22 -0.002504 2.14 177.36 + 63. D(H 7,C 4,C 3,C 2) 176.02 -0.001989 1.88 177.90 + 64. D(H 7,C 4,C 3,C 8) 5.42 0.002743 -2.38 3.04 + 65. D(C 18,C 4,C 3,C 2) -4.98 -0.002324 2.16 -2.82 + 66. D(C 18,C 4,C 3,C 8) -175.59 0.002408 -2.10 -177.68 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.008757 0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -124.26 0.003733 4.39 -119.87 + 69. D(H 11,C 8,C 3,C 2) -128.91 0.000201 6.90 -122.01 + 70. D(H 11,C 8,C 3,C 4) 41.37 -0.004823 11.29 52.67 + 71. D(H 10,C 9,C 8,C 3) -8.60 -0.004323 3.67 -4.93 + 72. D(H 10,C 9,C 8,H 11) -173.82 0.003951 -3.39 -177.21 + 73. D(H 12,C 9,C 8,C 3) 174.68 -0.003358 2.62 177.30 + 74. D(H 12,C 9,C 8,H 11) 9.46 0.004916 -4.45 5.02 + 75. D(H 14,C 13,C 0,C 1) 179.24 -0.000196 0.14 179.39 + 76. D(H 14,C 13,C 0,C 18) 0.24 0.000293 -0.41 -0.17 + 77. D(C 15,C 13,C 0,C 1) -0.82 -0.000189 0.13 -0.70 + 78. D(C 15,C 13,C 0,C 18) -179.83 0.000301 -0.42 -180.25 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000003 -0.00 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.93 0.000010 -0.01 179.91 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000002 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.05 0.000009 -0.01 -0.06 + 83. D(C 4,C 18,C 0,C 1) 0.71 0.000441 -0.46 0.25 + 84. D(H 19,C 18,C 4,C 3) -178.49 0.000712 -0.64 -179.13 + 85. D(H 19,C 18,C 0,C 1) -178.48 0.000728 -0.70 -179.18 + 86. D(H 19,C 18,C 0,C 13) 0.57 0.000264 -0.18 0.39 + 87. D(C 0,C 18,C 4,C 3) 2.32 0.001001 -0.88 1.44 + 88. D(C 4,C 18,C 0,C 13) 179.76 -0.000023 0.06 179.82 + 89. D(C 0,C 18,C 4,H 7) -178.69 0.000663 -0.59 -179.28 + 90. D(H 19,C 18,C 4,H 7) 0.50 0.000375 -0.35 0.15 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.348788 -1.364810 -0.213807 + C -0.702640 -0.837929 0.536989 + C -0.974367 0.517864 0.525952 + C -0.194679 1.400552 -0.219817 + C 0.833573 0.872683 -0.998042 + H -1.324566 -1.493107 1.131393 + H -1.799876 0.900631 1.112456 + H 1.431473 1.533613 -1.612806 + C -0.516027 2.869927 -0.286366 + C -0.456484 3.684686 0.737564 + H -0.241861 3.347415 1.745920 + H -0.690092 3.271743 -1.279358 + H -0.655837 4.742352 0.630322 + C 0.683167 -2.823309 -0.233769 + H 1.520794 -3.077877 -0.873636 + C 0.076087 -3.780394 0.430017 + H -0.763247 -3.603001 1.086631 + H 0.395774 -4.809855 0.347811 + C 1.108568 -0.482516 -0.982835 + H 1.921451 -0.868667 -1.584618 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.659113 -2.579117 -0.404036 + 1 C 6.0000 0 12.011 -1.327797 -1.583457 1.014762 + 2 C 6.0000 0 12.011 -1.841286 0.978621 0.993906 + 3 C 6.0000 0 12.011 -0.367890 2.646660 -0.415394 + 4 C 6.0000 0 12.011 1.575225 1.649132 -1.886027 + 5 H 1.0000 0 1.008 -2.503068 -2.821563 2.138023 + 6 H 1.0000 0 1.008 -3.401273 1.701946 2.102237 + 7 H 1.0000 0 1.008 2.705091 2.898109 -3.047762 + 8 C 6.0000 0 12.011 -0.975149 5.423377 -0.541154 + 9 C 6.0000 0 12.011 -0.862630 6.963047 1.393794 + 10 H 1.0000 0 1.008 -0.457051 6.325698 3.299312 + 11 H 1.0000 0 1.008 -1.304084 6.182698 -2.417637 + 12 H 1.0000 0 1.008 -1.239352 8.961747 1.191136 + 13 C 6.0000 0 12.011 1.290999 -5.335282 -0.441760 + 14 H 1.0000 0 1.008 2.873885 -5.816344 -1.650933 + 15 C 6.0000 0 12.011 0.143784 -7.143909 0.812615 + 16 H 1.0000 0 1.008 -1.442327 -6.808685 2.053435 + 17 H 1.0000 0 1.008 0.747905 -9.089310 0.657267 + 18 C 6.0000 0 12.011 2.094891 -0.911823 -1.857289 + 19 H 1.0000 0 1.008 3.631016 -1.641543 -2.994494 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395276959237 0.00000000 0.00000000 + C 2 1 0 1.382798644464 120.93239282 0.00000000 + C 3 2 1 1.393995445753 121.01098119 359.06749972 + C 4 3 2 1.393406996348 118.14191680 2.57421077 + H 2 1 3 1.081372274405 120.02540206 179.41864991 + H 3 2 1 1.082572408273 119.48438098 179.61527241 + H 5 4 3 1.082703729364 119.56277462 177.89976502 + C 4 3 2 1.505575205073 121.48329378 177.36033382 + C 9 4 3 1.309889049364 124.24937616 65.45454053 + H 10 9 4 1.084710816175 122.83769509 355.08381768 + H 9 4 3 1.085259173005 115.85043789 238.01460198 + H 10 9 4 1.081619616306 121.48992513 177.31096806 + C 1 2 3 1.496472096715 122.92858034 179.93815749 + H 14 1 2 1.084367617238 114.15945065 179.38356859 + C 14 1 2 1.313457004514 126.88193505 359.30298323 + H 16 14 1 1.080320274410 123.13472155 0.00000000 + H 16 14 1 1.081086670606 121.25004661 180.01934954 + C 5 4 3 1.382902104041 120.78680200 357.17465650 + H 19 5 4 1.082604727736 119.52080916 180.87935663 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636691333929 0.00000000 0.00000000 + C 2 1 0 2.613110736395 120.93239282 0.00000000 + C 3 2 1 2.634269624406 121.01098119 359.06749972 + C 4 3 2 2.633157616187 118.14191680 2.57421077 + H 2 1 3 2.043497447442 120.02540206 179.41864991 + H 3 2 1 2.045765371776 119.48438098 179.61527241 + H 5 4 3 2.046013532674 119.56277462 177.89976502 + C 4 3 2 2.845124811609 121.48329378 177.36033382 + C 9 4 3 2.475331569120 124.24937616 65.45454053 + H 10 9 4 2.049806377074 122.83769509 355.08381768 + H 9 4 3 2.050842621305 115.85043789 238.01460198 + H 10 9 4 2.043964855896 121.48992513 177.31096806 + C 1 2 3 2.827922429846 122.92858034 179.93815749 + H 14 1 2 2.049157825072 114.15945065 179.38356859 + C 14 1 2 2.482074027212 126.88193505 359.30298323 + H 16 14 1 2.041509455558 123.13472155 0.00000000 + H 16 14 1 2.042957734479 121.25004661 180.01934954 + C 5 4 3 2.613306246661 120.78680200 357.17465650 + H 19 5 4 2.045826446710 119.52080916 180.87935663 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7688823109 0.000000000000 0.00946048 0.00036970 0.0269798 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76960772 -0.0007254133 0.002963 0.002963 0.031622 0.001216 + *** Restarting incremental Fock matrix formation *** + 2 -379.77216480 -0.0025570717 0.003788 0.004642 0.014939 0.000550 + 3 -379.77261627 -0.0004514703 0.001732 0.003680 0.010457 0.000388 + 4 -379.77271524 -0.0000989767 0.000262 0.000211 0.000809 0.000034 + 5 -379.77271651 -0.0000012682 0.000112 0.000147 0.000582 0.000025 + 6 -379.77271677 -0.0000002609 0.000031 0.000037 0.000096 0.000005 + 7 -379.77271679 -0.0000000171 0.000009 0.000012 0.000021 0.000001 + 8 -379.77271679 -0.0000000018 0.000003 0.000006 0.000011 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77271679 Eh -10334.14100 eV + Last Energy change ... -5.2739e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0183e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.772716791636 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000255920 -0.000116945 -0.000406600 + 2 C : -0.000153678 0.000728341 0.000384045 + 3 C : -0.003236843 -0.002297289 -0.004228996 + 4 C : 0.009923144 0.004372594 0.008564435 + 5 C : -0.001652079 -0.000707609 -0.001501748 + 6 H : -0.000055921 0.000049237 -0.000083890 + 7 H : 0.000008776 -0.000228371 0.000061863 + 8 H : 0.000003022 0.000073380 0.000047052 + 9 C : -0.013977048 -0.001690693 -0.001573946 + 10 C : 0.007141411 -0.001057621 -0.004729695 + 11 H : -0.000022384 0.000134472 0.003016692 + 12 H : 0.002387943 0.001151945 0.000427243 + 13 H : -0.000707105 -0.000319150 -0.000252992 + 14 C : 0.000055470 0.000007931 0.000000855 + 15 H : -0.000013636 0.000024477 0.000063511 + 16 C : -0.000114153 0.000061376 0.000041849 + 17 H : 0.000045343 0.000005137 -0.000013627 + 18 H : 0.000032253 0.000036550 -0.000045261 + 19 C : 0.000166267 -0.000223970 0.000269131 + 20 H : -0.000086703 -0.000003793 -0.000039919 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0228791576 +RMS gradient ... 0.0029536865 +MAX gradient ... 0.0139770483 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.750 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.772716792 Eh +Current gradient norm .... 0.022879158 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.984050454 +Lowest eigenvalues of augmented Hessian: + -0.000651267 0.012163981 0.017846630 0.021370400 0.025016435 +Length of the computed step .... 0.180772828 +The final length of the internal step .... 0.180772828 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0190551292 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0322664366 RMS(Int)= 0.0190081262 + Iter 1: RMS(Cart)= 0.0009538172 RMS(Int)= 0.0006711738 + Iter 2: RMS(Cart)= 0.0000645824 RMS(Int)= 0.0000458231 + Iter 3: RMS(Cart)= 0.0000044210 RMS(Int)= 0.0000034036 + Iter 4: RMS(Cart)= 0.0000003110 RMS(Int)= 0.0000002509 + Iter 5: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000175 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000484616 RMS(Int)= 0.0001591418 + Iter 1: RMS(Cart)= 0.0000266031 RMS(Int)= 0.0000873610 + Iter 2: RMS(Cart)= 0.0000146038 RMS(Int)= 0.0000479569 + Iter 3: RMS(Cart)= 0.0000080168 RMS(Int)= 0.0000263260 + Iter 4: RMS(Cart)= 0.0000044008 RMS(Int)= 0.0000144517 + Iter 5: RMS(Cart)= 0.0000024158 RMS(Int)= 0.0000079332 + Iter 6: RMS(Cart)= 0.0000013262 RMS(Int)= 0.0000043550 + Iter 7: RMS(Cart)= 0.0000007280 RMS(Int)= 0.0000023907 + Iter 8: RMS(Cart)= 0.0000003996 RMS(Int)= 0.0000013124 + Iter 9: RMS(Cart)= 0.0000002194 RMS(Int)= 0.0000007204 + Iter 10: RMS(Cart)= 0.0000001204 RMS(Int)= 0.0000003955 + Iter 11: RMS(Cart)= 0.0000000661 RMS(Int)= 0.0000002171 + Iter 12: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000001192 + Iter 13: RMS(Cart)= 0.0000000199 RMS(Int)= 0.0000000654 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0019880878 0.0000050000 NO + RMS gradient 0.0006158418 0.0001000000 NO + MAX gradient 0.0027581088 0.0003000000 NO + RMS step 0.0190551292 0.0020000000 NO + MAX step 0.1159457030 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0055 Max(Angles) 0.52 + Max(Dihed) 6.64 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3953 0.000157 -0.0003 1.3950 + 2. B(C 2,C 1) 1.3828 -0.000640 0.0008 1.3836 + 3. B(C 3,C 2) 1.3940 0.000971 -0.0015 1.3925 + 4. B(C 4,C 3) 1.3934 0.000080 -0.0002 1.3932 + 5. B(H 5,C 1) 1.0814 -0.000044 0.0001 1.0815 + 6. B(H 6,C 2) 1.0826 -0.000054 0.0001 1.0827 + 7. B(H 7,C 4) 1.0827 0.000020 -0.0000 1.0827 + 8. B(C 8,C 3) 1.5056 -0.000496 0.0009 1.5065 + 9. B(C 9,C 8) 1.3099 -0.002018 0.0014 1.3112 + 10. B(H 10,C 9) 1.0847 0.002758 -0.0055 1.0792 + 11. B(H 11,C 8) 1.0853 -0.000347 0.0009 1.0861 + 12. B(H 12,C 9) 1.0816 -0.000157 0.0001 1.0817 + 13. B(C 13,C 0) 1.4965 -0.000131 0.0002 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000054 0.0001 1.0845 + 15. B(C 15,C 13) 1.3135 -0.000067 0.0000 1.3135 + 16. B(H 16,C 15) 1.0803 -0.000043 0.0001 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000022 0.0000 1.0811 + 18. B(C 18,C 0) 1.3954 -0.000361 0.0005 1.3959 + 19. B(C 18,C 4) 1.3829 0.000111 -0.0001 1.3828 + 20. B(H 19,C 18) 1.0826 -0.000042 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.16 0.000092 -0.02 119.13 + 22. A(C 1,C 0,C 18) 117.91 -0.000088 0.04 117.95 + 23. A(C 1,C 0,C 13) 122.93 -0.000005 -0.01 122.92 + 24. A(C 0,C 1,C 2) 120.93 0.000145 -0.02 120.91 + 25. A(C 0,C 1,H 5) 120.03 -0.000032 -0.00 120.02 + 26. A(C 2,C 1,H 5) 119.04 -0.000115 0.03 119.07 + 27. A(C 1,C 2,H 6) 119.48 -0.000370 0.09 119.58 + 28. A(C 1,C 2,C 3) 121.01 0.000274 -0.05 120.96 + 29. A(C 3,C 2,H 6) 119.50 0.000094 -0.04 119.47 + 30. A(C 2,C 3,C 8) 121.48 0.000832 -0.03 121.46 + 31. A(C 4,C 3,C 8) 120.17 -0.000244 0.19 120.36 + 32. A(C 2,C 3,C 4) 118.14 -0.000790 0.23 118.37 + 33. A(C 3,C 4,H 7) 119.56 -0.000284 0.07 119.63 + 34. A(H 7,C 4,C 18) 119.65 -0.000134 0.03 119.68 + 35. A(C 3,C 4,C 18) 120.79 0.000415 -0.09 120.69 + 36. A(C 3,C 8,C 9) 124.25 -0.001273 0.52 124.77 + 37. A(C 3,C 8,H 11) 115.85 0.001564 -0.17 115.68 + 38. A(C 9,C 8,H 11) 119.49 -0.000739 0.35 119.84 + 39. A(H 10,C 9,H 12) 115.64 -0.000502 0.17 115.81 + 40. A(C 8,C 9,H 10) 122.84 0.001804 -0.50 122.34 + 41. A(C 8,C 9,H 12) 121.49 -0.001333 0.34 121.83 + 42. A(C 0,C 13,H 14) 114.16 0.000027 -0.01 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000066 0.02 126.90 + 44. A(H 14,C 13,C 15) 118.96 0.000039 -0.01 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000029 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.25 -0.000078 0.02 121.27 + 47. A(H 16,C 15,H 17) 115.62 0.000049 -0.01 115.60 + 48. A(C 0,C 18,C 4) 121.16 -0.000010 0.02 121.18 + 49. A(C 0,C 18,H 19) 119.32 -0.000007 -0.00 119.31 + 50. A(C 4,C 18,H 19) 119.52 0.000015 -0.01 119.51 + 51. D(C 2,C 1,C 0,C 13) 179.94 0.000030 -0.04 179.90 + 52. D(C 2,C 1,C 0,C 18) -0.51 -0.000185 0.19 -0.31 + 53. D(H 5,C 1,C 0,C 13) -0.64 -0.000197 0.31 -0.34 + 54. D(H 5,C 1,C 0,C 18) 178.91 -0.000413 0.54 179.45 + 55. D(C 3,C 2,C 1,H 5) 179.64 -0.000333 0.34 179.98 + 56. D(C 3,C 2,C 1,C 0) -0.93 -0.000558 0.68 -0.25 + 57. D(H 6,C 2,C 1,H 5) 0.19 -0.000116 -0.04 0.15 + 58. D(H 6,C 2,C 1,C 0) 179.62 -0.000341 0.30 179.92 + 59. D(C 4,C 3,C 2,H 6) -177.97 0.001031 -1.15 -179.12 + 60. D(C 4,C 3,C 2,C 1) 2.57 0.001251 -1.53 1.04 + 61. D(C 8,C 3,C 2,H 6) -3.19 -0.001531 1.67 -1.51 + 62. D(C 8,C 3,C 2,C 1) 177.36 -0.001311 1.29 178.65 + 63. D(H 7,C 4,C 3,C 2) 177.90 -0.000994 1.11 179.01 + 64. D(H 7,C 4,C 3,C 8) 3.04 0.001475 -1.64 1.40 + 65. D(C 18,C 4,C 3,C 2) -2.83 -0.001253 1.55 -1.27 + 66. D(C 18,C 4,C 3,C 8) -177.68 0.001215 -1.20 -178.89 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.005235 -0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -119.86 0.002596 2.88 -116.98 + 69. D(H 11,C 8,C 3,C 2) -121.99 0.001184 3.76 -118.22 + 70. D(H 11,C 8,C 3,C 4) 52.70 -0.001456 6.64 59.34 + 71. D(H 10,C 9,C 8,C 3) -4.92 -0.002436 2.95 -1.96 + 72. D(H 10,C 9,C 8,H 11) -177.22 0.001596 -0.85 -178.07 + 73. D(H 12,C 9,C 8,C 3) 177.31 -0.001423 0.42 177.73 + 74. D(H 12,C 9,C 8,H 11) 5.00 0.002610 -3.38 1.62 + 75. D(H 14,C 13,C 0,C 1) 179.38 -0.000085 0.01 179.39 + 76. D(H 14,C 13,C 0,C 18) -0.16 0.000134 -0.23 -0.39 + 77. D(C 15,C 13,C 0,C 1) -0.70 -0.000090 0.02 -0.67 + 78. D(C 15,C 13,C 0,C 18) 179.75 0.000128 -0.22 179.54 + 79. D(H 16,C 15,C 13,C 0) -0.00 -0.000013 0.02 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.91 -0.000019 0.03 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000005 0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.06 -0.000011 0.02 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.25 0.000185 -0.17 0.08 + 84. D(H 19,C 18,C 4,C 3) -179.12 0.000351 -0.38 -179.50 + 85. D(H 19,C 18,C 0,C 1) -179.18 0.000401 -0.52 -179.70 + 86. D(H 19,C 18,C 0,C 13) 0.39 0.000194 -0.30 0.10 + 87. D(C 0,C 18,C 4,C 3) 1.45 0.000568 -0.73 0.72 + 88. D(C 4,C 18,C 0,C 13) 179.82 -0.000023 0.05 179.88 + 89. D(C 0,C 18,C 4,H 7) -179.28 0.000308 -0.29 -179.57 + 90. D(H 19,C 18,C 4,H 7) 0.15 0.000091 0.06 0.21 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.346903 -1.363569 -0.214267 + C -0.712125 -0.839039 0.526835 + C -0.987453 0.516766 0.511485 + C -0.212477 1.396784 -0.239617 + C 0.835876 0.874868 -0.994429 + H -1.333712 -1.494712 1.121217 + H -1.815722 0.900453 1.093753 + H 1.442115 1.537781 -1.598734 + C -0.522284 2.870328 -0.286842 + C -0.440246 3.682418 0.739385 + H -0.166369 3.340643 1.725740 + H -0.771590 3.265317 -1.267408 + H -0.639443 4.741556 0.646298 + C 0.686236 -2.821222 -0.228915 + H 1.530085 -3.074059 -0.861459 + C 0.076821 -3.779449 0.431131 + H -0.768944 -3.603891 1.080114 + H 0.400545 -4.808047 0.353520 + C 1.113690 -0.479564 -0.975098 + H 1.938094 -0.863362 -1.562711 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.655551 -2.576772 -0.404907 + 1 C 6.0000 0 12.011 -1.345720 -1.585554 0.995574 + 2 C 6.0000 0 12.011 -1.866015 0.976546 0.966567 + 3 C 6.0000 0 12.011 -0.401522 2.639539 -0.452811 + 4 C 6.0000 0 12.011 1.579576 1.653261 -1.879198 + 5 H 1.0000 0 1.008 -2.520350 -2.824597 2.118793 + 6 H 1.0000 0 1.008 -3.431217 1.701610 2.066893 + 7 H 1.0000 0 1.008 2.725203 2.905984 -3.021169 + 8 C 6.0000 0 12.011 -0.986973 5.424135 -0.542052 + 9 C 6.0000 0 12.011 -0.831944 6.958761 1.397236 + 10 H 1.0000 0 1.008 -0.314392 6.312901 3.261175 + 11 H 1.0000 0 1.008 -1.458094 6.170556 -2.395053 + 12 H 1.0000 0 1.008 -1.208373 8.960243 1.221327 + 13 C 6.0000 0 12.011 1.296797 -5.331336 -0.432586 + 14 H 1.0000 0 1.008 2.891442 -5.809130 -1.627921 + 15 C 6.0000 0 12.011 0.145170 -7.142123 0.814719 + 16 H 1.0000 0 1.008 -1.453094 -6.810367 2.041120 + 17 H 1.0000 0 1.008 0.756919 -9.085892 0.668057 + 18 C 6.0000 0 12.011 2.104569 -0.906244 -1.842667 + 19 H 1.0000 0 1.008 3.662466 -1.631519 -2.953096 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394956327680 0.00000000 0.00000000 + C 2 1 0 1.383563585961 120.90776859 0.00000000 + C 3 2 1 1.392542467660 120.96462504 359.74469425 + C 4 3 2 1.393261814099 118.30934870 1.03745804 + H 2 1 3 1.081465674998 120.02442534 179.76276337 + H 3 2 1 1.082719321982 119.57289054 179.91076646 + H 5 4 3 1.082665550303 119.62728915 179.02413569 + C 4 3 2 1.506500867880 121.37166972 178.64875191 + C 9 4 3 1.311244133219 124.63730216 65.45454928 + H 10 9 4 1.079218821582 122.34635583 358.06351062 + H 9 4 3 1.086130679957 115.54465603 241.75647922 + H 10 9 4 1.081720294392 121.83856342 177.75760216 + C 1 2 3 1.496700276531 122.92430029 179.89943794 + H 14 1 2 1.084491156290 114.15318749 179.39113931 + C 14 1 2 1.313485854348 126.89769836 359.32567772 + H 16 14 1 1.080425266046 123.12748285 0.00000000 + H 16 14 1 1.081126405739 121.27082399 180.02471457 + C 5 4 3 1.382765257617 120.69883705 358.73378477 + H 19 5 4 1.082697148321 119.51255971 180.50349075 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636085428096 0.00000000 0.00000000 + C 2 1 0 2.614556266331 120.90776859 0.00000000 + C 3 2 1 2.631523893732 120.96462504 359.74469425 + C 4 3 2 2.632883261497 118.30934870 1.03745804 + H 2 1 3 2.043673948982 120.02442534 179.76276337 + H 3 2 1 2.046042998451 119.57289054 179.91076646 + H 5 4 3 2.045941384704 119.62728915 179.02413569 + C 4 3 2 2.846874060808 121.37166972 178.64875191 + C 9 4 3 2.477892306495 124.63730216 65.45454928 + H 10 9 4 2.039428011363 122.34635583 358.06351062 + H 9 4 3 2.052489530769 115.54465603 241.75647922 + H 10 9 4 2.044155109905 121.83856342 177.75760216 + C 1 2 3 2.828353627207 122.92430029 179.89943794 + H 14 1 2 2.049391280048 114.15318749 179.39113931 + C 14 1 2 2.482128545497 126.89769836 359.32567772 + H 16 14 1 2.041707860996 123.12748285 0.00000000 + H 16 14 1 2.043032822998 121.27082399 180.02471457 + C 5 4 3 2.613047644397 120.69883705 358.73378477 + H 19 5 4 2.046001096304 119.51255971 180.50349075 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7714732489 0.000000000000 0.00546816 0.00023522 0.0157589 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77176717 -0.0002939214 0.001856 0.001856 0.018302 0.000772 + *** Restarting incremental Fock matrix formation *** + 2 -379.77279892 -0.0010317535 0.002392 0.002927 0.008708 0.000346 + 3 -379.77297784 -0.0001789175 0.001091 0.002314 0.006155 0.000243 + 4 -379.77301707 -0.0000392313 0.000181 0.000155 0.000493 0.000022 + 5 -379.77301764 -0.0000005628 0.000076 0.000099 0.000388 0.000016 + 6 -379.77301775 -0.0000001170 0.000023 0.000028 0.000071 0.000003 + 7 -379.77301776 -0.0000000066 0.000005 0.000007 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77301776 Eh -10334.14919 eV + Last Energy change ... -1.0925e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5640e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773017760013 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000235975 -0.000064826 -0.000210987 + 2 C : -0.000221290 0.000336297 0.000106155 + 3 C : -0.001437830 -0.000930202 -0.002707439 + 4 C : 0.004135914 0.001590913 0.003129600 + 5 C : -0.000095057 0.000052209 0.000191264 + 6 H : -0.000045691 -0.000031682 -0.000025891 + 7 H : -0.000061726 0.000033793 0.000103450 + 8 H : 0.000024285 0.000017498 0.000015660 + 9 C : -0.005657817 -0.002877605 -0.000762990 + 10 C : 0.002764244 0.000370000 0.002396353 + 11 H : -0.000202200 0.001122646 -0.002168319 + 12 H : 0.000071826 0.000216431 -0.000101966 + 13 H : 0.000555896 0.000304582 -0.000020026 + 14 C : -0.000027575 0.000020941 0.000065060 + 15 H : 0.000043698 -0.000014864 -0.000026938 + 16 C : 0.000004455 -0.000015389 -0.000001098 + 17 H : -0.000032822 0.000013776 0.000027382 + 18 H : 0.000013637 -0.000014069 -0.000013037 + 19 C : -0.000083253 -0.000150802 0.000051235 + 20 H : 0.000015330 0.000020353 -0.000047466 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0100473139 +RMS gradient ... 0.0012971027 +MAX gradient ... 0.0056578168 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.895 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773017760 Eh +Current gradient norm .... 0.010047314 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999629963 +Lowest eigenvalues of augmented Hessian: + -0.000043493 0.012163484 0.016396585 0.021351781 0.024802107 +Length of the computed step .... 0.027211862 +The final length of the internal step .... 0.027211862 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0028683821 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0043998398 RMS(Int)= 0.0028667566 + Iter 1: RMS(Cart)= 0.0000343504 RMS(Int)= 0.0000243562 + Iter 2: RMS(Cart)= 0.0000003669 RMS(Int)= 0.0000002573 + Iter 3: RMS(Cart)= 0.0000000058 RMS(Int)= 0.0000000045 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000158370 RMS(Int)= 0.0000521310 + Iter 1: RMS(Cart)= 0.0000087259 RMS(Int)= 0.0000287232 + Iter 2: RMS(Cart)= 0.0000048078 RMS(Int)= 0.0000158260 + Iter 3: RMS(Cart)= 0.0000026490 RMS(Int)= 0.0000087198 + Iter 4: RMS(Cart)= 0.0000014596 RMS(Int)= 0.0000048045 + Iter 5: RMS(Cart)= 0.0000008042 RMS(Int)= 0.0000026472 + Iter 6: RMS(Cart)= 0.0000004431 RMS(Int)= 0.0000014586 + Iter 7: RMS(Cart)= 0.0000002441 RMS(Int)= 0.0000008036 + Iter 8: RMS(Cart)= 0.0000001345 RMS(Int)= 0.0000004428 + Iter 9: RMS(Cart)= 0.0000000741 RMS(Int)= 0.0000002440 + Iter 10: RMS(Cart)= 0.0000000408 RMS(Int)= 0.0000001344 + Iter 11: RMS(Cart)= 0.0000000225 RMS(Int)= 0.0000000741 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003009684 0.0000050000 NO + RMS gradient 0.0003404045 0.0001000000 NO + MAX gradient 0.0023885705 0.0003000000 NO + RMS step 0.0028683821 0.0020000000 NO + MAX step 0.0164642864 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.11 + Max(Dihed) 0.94 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3950 0.000170 -0.0002 1.3948 + 2. B(C 2,C 1) 1.3836 -0.000209 0.0002 1.3838 + 3. B(C 3,C 2) 1.3925 -0.000028 -0.0001 1.3925 + 4. B(C 4,C 3) 1.3933 -0.000072 0.0001 1.3933 + 5. B(H 5,C 1) 1.0815 0.000031 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 0.000115 -0.0002 1.0825 + 7. B(H 7,C 4) 1.0827 0.000016 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5065 -0.000317 0.0004 1.5069 + 9. B(C 9,C 8) 1.3112 0.001471 -0.0010 1.3102 + 10. B(H 10,C 9) 1.0792 -0.002389 0.0028 1.0820 + 11. B(H 11,C 8) 1.0861 0.000154 -0.0002 1.0859 + 12. B(H 12,C 9) 1.0817 0.000198 -0.0002 1.0815 + 13. B(C 13,C 0) 1.4967 0.000009 0.0000 1.4967 + 14. B(H 14,C 13) 1.0845 0.000053 -0.0001 1.0844 + 15. B(C 15,C 13) 1.3135 0.000025 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000044 -0.0001 1.0804 + 17. B(H 17,C 15) 1.0811 0.000018 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3958 -0.000147 0.0001 1.3960 + 19. B(C 18,C 4) 1.3828 0.000091 -0.0001 1.3827 + 20. B(H 19,C 18) 1.0827 0.000030 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.14 0.000105 -0.01 119.12 + 22. A(C 1,C 0,C 18) 117.94 -0.000116 0.01 117.95 + 23. A(C 1,C 0,C 13) 122.92 0.000011 -0.00 122.92 + 24. A(C 0,C 1,C 2) 120.91 0.000024 -0.00 120.90 + 25. A(C 0,C 1,H 5) 120.02 -0.000020 0.00 120.03 + 26. A(C 2,C 1,H 5) 119.07 -0.000004 0.00 119.07 + 27. A(C 1,C 2,H 6) 119.57 -0.000103 0.02 119.59 + 28. A(C 1,C 2,C 3) 120.96 0.000178 -0.02 120.94 + 29. A(C 3,C 2,H 6) 119.46 -0.000075 0.01 119.47 + 30. A(C 2,C 3,C 8) 121.37 0.000476 -0.08 121.29 + 31. A(C 4,C 3,C 8) 120.28 -0.000273 0.04 120.31 + 32. A(C 2,C 3,C 4) 118.31 -0.000243 0.03 118.34 + 33. A(C 3,C 4,H 7) 119.63 -0.000087 0.01 119.64 + 34. A(H 7,C 4,C 18) 119.67 -0.000076 0.01 119.68 + 35. A(C 3,C 4,C 18) 120.70 0.000163 -0.03 120.67 + 36. A(C 3,C 8,C 9) 124.64 0.000649 -0.06 124.58 + 37. A(C 3,C 8,H 11) 115.54 -0.000159 0.03 115.57 + 38. A(C 9,C 8,H 11) 119.72 -0.000594 0.11 119.82 + 39. A(H 10,C 9,H 12) 115.81 -0.000296 0.06 115.87 + 40. A(C 8,C 9,H 10) 122.35 0.000340 -0.09 122.26 + 41. A(C 8,C 9,H 12) 121.84 -0.000047 0.02 121.86 + 42. A(C 0,C 13,H 14) 114.15 0.000002 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000002 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000004 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000001 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000015 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000014 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.17 -0.000013 0.00 121.17 + 49. A(C 0,C 18,H 19) 119.32 0.000044 -0.01 119.31 + 50. A(C 4,C 18,H 19) 119.51 -0.000031 0.01 119.52 + 51. D(C 2,C 1,C 0,C 13) 179.90 -0.000008 0.05 179.95 + 52. D(C 2,C 1,C 0,C 18) -0.31 -0.000095 0.00 -0.31 + 53. D(H 5,C 1,C 0,C 13) -0.34 -0.000087 0.07 -0.26 + 54. D(H 5,C 1,C 0,C 18) 179.45 -0.000174 0.03 179.48 + 55. D(C 3,C 2,C 1,H 5) 179.98 -0.000111 -0.07 179.91 + 56. D(C 3,C 2,C 1,C 0) -0.26 -0.000190 -0.04 -0.29 + 57. D(H 6,C 2,C 1,H 5) 0.15 -0.000059 -0.06 0.09 + 58. D(H 6,C 2,C 1,C 0) 179.91 -0.000138 -0.03 179.88 + 59. D(C 4,C 3,C 2,H 6) -179.13 0.000413 0.05 -179.07 + 60. D(C 4,C 3,C 2,C 1) 1.04 0.000465 0.06 1.10 + 61. D(C 8,C 3,C 2,H 6) -1.52 -0.000695 0.09 -1.43 + 62. D(C 8,C 3,C 2,C 1) 178.65 -0.000643 0.10 178.74 + 63. D(H 7,C 4,C 3,C 2) 179.02 -0.000409 -0.04 178.98 + 64. D(H 7,C 4,C 3,C 8) 1.39 0.000668 -0.06 1.33 + 65. D(C 18,C 4,C 3,C 2) -1.27 -0.000467 -0.05 -1.32 + 66. D(C 18,C 4,C 3,C 8) -178.90 0.000610 -0.07 -178.97 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.003326 -0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -116.98 0.002198 0.03 -116.95 + 69. D(H 11,C 8,C 3,C 2) -118.24 0.001415 0.41 -117.84 + 70. D(H 11,C 8,C 3,C 4) 59.32 0.000287 0.44 59.76 + 71. D(H 10,C 9,C 8,C 3) -1.94 -0.000599 -0.34 -2.28 + 72. D(H 10,C 9,C 8,H 11) -178.09 0.001369 -0.75 -178.84 + 73. D(H 12,C 9,C 8,C 3) 177.76 -0.001496 0.94 178.70 + 74. D(H 12,C 9,C 8,H 11) 1.60 0.000472 0.54 2.14 + 75. D(H 14,C 13,C 0,C 1) 179.39 -0.000043 -0.03 179.36 + 76. D(H 14,C 13,C 0,C 18) -0.39 0.000045 0.01 -0.38 + 77. D(C 15,C 13,C 0,C 1) -0.67 -0.000043 -0.03 -0.70 + 78. D(C 15,C 13,C 0,C 18) 179.54 0.000045 0.01 179.55 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000002 0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.94 -0.000002 0.01 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000003 0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000003 0.01 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.08 0.000092 0.01 0.09 + 84. D(H 19,C 18,C 4,C 3) -179.50 0.000126 0.04 -179.46 + 85. D(H 19,C 18,C 0,C 1) -179.70 0.000161 -0.01 -179.71 + 86. D(H 19,C 18,C 0,C 13) 0.10 0.000078 -0.05 0.04 + 87. D(C 0,C 18,C 4,C 3) 0.72 0.000196 0.02 0.74 + 88. D(C 4,C 18,C 0,C 13) 179.88 0.000008 -0.03 179.84 + 89. D(C 0,C 18,C 4,H 7) -179.57 0.000138 0.01 -179.56 + 90. D(H 19,C 18,C 4,H 7) 0.21 0.000068 0.03 0.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.347367 -1.362877 -0.214163 + C -0.711355 -0.837471 0.526451 + C -0.986328 0.518615 0.509809 + C -0.210329 1.397311 -0.241693 + C 0.837648 0.874568 -0.996562 + H -1.332782 -1.492321 1.121822 + H -1.814573 0.903283 1.091136 + H 1.444031 1.536678 -1.601556 + C -0.519640 2.871449 -0.287875 + C -0.436252 3.680877 0.739056 + H -0.166189 3.333683 1.727662 + H -0.775916 3.265877 -1.266609 + H -0.649271 4.737615 0.651811 + C 0.685722 -2.820768 -0.228276 + H 1.529164 -3.074411 -0.860908 + C 0.075849 -3.778311 0.432318 + H -0.769620 -3.601939 1.081354 + H 0.398856 -4.807142 0.355145 + C 1.114661 -0.479927 -0.975964 + H 1.938956 -0.864789 -1.562957 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.656429 -2.575464 -0.404709 + 1 C 6.0000 0 12.011 -1.344265 -1.582591 0.994848 + 2 C 6.0000 0 12.011 -1.863889 0.980040 0.963400 + 3 C 6.0000 0 12.011 -0.397465 2.640536 -0.456733 + 4 C 6.0000 0 12.011 1.582925 1.652693 -1.883229 + 5 H 1.0000 0 1.008 -2.518592 -2.820078 2.119937 + 6 H 1.0000 0 1.008 -3.429046 1.706958 2.061948 + 7 H 1.0000 0 1.008 2.728824 2.903901 -3.026503 + 8 C 6.0000 0 12.011 -0.981978 5.426252 -0.544004 + 9 C 6.0000 0 12.011 -0.824396 6.955850 1.396614 + 10 H 1.0000 0 1.008 -0.314052 6.299748 3.264808 + 11 H 1.0000 0 1.008 -1.466270 6.171613 -2.393545 + 12 H 1.0000 0 1.008 -1.226944 8.952795 1.231744 + 13 C 6.0000 0 12.011 1.295826 -5.330480 -0.431380 + 14 H 1.0000 0 1.008 2.889701 -5.809795 -1.626881 + 15 C 6.0000 0 12.011 0.143334 -7.139973 0.816963 + 16 H 1.0000 0 1.008 -1.454371 -6.806679 2.043462 + 17 H 1.0000 0 1.008 0.753729 -9.084183 0.671126 + 18 C 6.0000 0 12.011 2.106403 -0.906930 -1.844305 + 19 H 1.0000 0 1.008 3.664097 -1.634214 -2.953561 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394794349285 0.00000000 0.00000000 + C 2 1 0 1.383783272435 120.90372336 0.00000000 + C 3 2 1 1.392492941934 120.94051345 359.70450161 + C 4 3 2 1.393321342378 118.34560713 1.09851944 + H 2 1 3 1.081419059494 120.02711158 179.79006294 + H 3 2 1 1.082543561486 119.59060998 179.87766800 + H 5 4 3 1.082640260579 119.64189369 178.98372787 + C 4 3 2 1.506946248778 121.29474110 178.74004329 + C 9 4 3 1.310234400953 124.55803384 65.45454978 + H 10 9 4 1.082043810255 122.25952545 357.72518453 + H 9 4 3 1.085897177271 115.55534384 242.15885336 + H 10 9 4 1.081519284264 121.86072896 178.70632542 + C 1 2 3 1.496706741874 122.92388903 179.94568439 + H 14 1 2 1.084413511978 114.15238906 179.36108384 + C 14 1 2 1.313475243578 126.89846861 359.29738412 + H 16 14 1 1.080357292574 123.12716444 0.00000000 + H 16 14 1 1.081103037381 121.27441702 180.02845252 + C 5 4 3 1.382684079765 120.67355860 358.68571595 + H 19 5 4 1.082655582226 119.51756975 180.53880267 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635779333289 0.00000000 0.00000000 + C 2 1 0 2.614971413604 120.90372336 0.00000000 + C 3 2 1 2.631430303674 120.94051345 359.70450161 + C 4 3 2 2.632995753643 118.34560713 1.09851944 + H 2 1 3 2.043585858446 120.02711158 179.79006294 + H 3 2 1 2.045710859249 119.59060998 179.87766800 + H 5 4 3 2.045893594052 119.64189369 178.98372787 + C 4 3 2 2.847715708731 121.29474110 178.74004329 + C 9 4 3 2.475984189043 124.55803384 65.45454978 + H 10 9 4 2.044766466286 122.25952545 357.72518453 + H 9 4 3 2.052048274640 115.55534384 242.15885336 + H 10 9 4 2.043775255813 121.86072896 178.70632542 + C 1 2 3 2.828365844935 122.92388903 179.94568439 + H 14 1 2 2.049244553563 114.15238906 179.36108384 + C 14 1 2 2.482108494047 126.89846861 359.29738412 + H 16 14 1 2.041579409749 123.12716444 0.00000000 + H 16 14 1 2.042988663201 121.27441702 180.02845252 + C 5 4 3 2.612894240489 120.67355860 358.68571595 + H 19 5 4 2.045922547768 119.51756975 180.53880267 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77300998 -379.7730099752 0.001298 0.001298 0.002781 0.000104 + *** Restarting incremental Fock matrix formation *** + 1 -379.77302812 -0.0000181412 0.000600 0.000583 0.001769 0.000062 + 2 -379.77303288 -0.0000047658 0.000192 0.000305 0.001087 0.000037 + 3 -379.77303370 -0.0000008190 0.000020 0.000033 0.000055 0.000003 + 4 -379.77303371 -0.0000000125 0.000011 0.000021 0.000038 0.000002 + 5 -379.77303372 -0.0000000023 0.000003 0.000003 0.000007 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77303372 Eh -10334.14963 eV + Last Energy change ... -7.9262e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3859e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773033716934 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000144817 -0.000038829 -0.000079951 + 2 C : -0.000125320 0.000112304 0.000076822 + 3 C : -0.001771448 -0.000668174 -0.002535872 + 4 C : 0.003980065 0.001159726 0.003244950 + 5 C : -0.000017318 0.000134923 0.000050125 + 6 H : 0.000016149 0.000004703 -0.000005138 + 7 H : 0.000020094 -0.000012243 -0.000025456 + 8 H : -0.000001264 -0.000010799 -0.000011727 + 9 C : -0.005408589 -0.001357414 0.000270617 + 10 C : 0.003802287 0.000786074 -0.001465873 + 11 H : -0.000190154 -0.000025025 0.000311258 + 12 H : -0.000143050 0.000032903 0.000103235 + 13 H : -0.000250925 -0.000057382 0.000041340 + 14 C : -0.000009609 0.000004553 -0.000012619 + 15 H : -0.000014304 0.000001996 0.000008445 + 16 C : -0.000021340 -0.000012732 0.000021246 + 17 H : 0.000013254 -0.000000905 -0.000014668 + 18 H : 0.000005426 0.000003679 0.000000512 + 19 C : -0.000036435 -0.000099177 0.000020726 + 20 H : 0.000007664 0.000041821 0.000002027 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0092983120 +RMS gradient ... 0.0012004069 +MAX gradient ... 0.0054085889 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.890 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.742 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773033717 Eh +Current gradient norm .... 0.009298312 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999950102 +Lowest eigenvalues of augmented Hessian: + -0.000005667 0.012163607 0.016992780 0.021366432 0.024985550 +Length of the computed step .... 0.009990128 +The final length of the internal step .... 0.009990128 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0010530519 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012056953 RMS(Int)= 0.0010526861 + Iter 1: RMS(Cart)= 0.0000037439 RMS(Int)= 0.0000022373 + Iter 2: RMS(Cart)= 0.0000000095 RMS(Int)= 0.0000000062 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000059837 RMS(Int)= 0.0000196866 + Iter 1: RMS(Cart)= 0.0000032976 RMS(Int)= 0.0000108491 + Iter 2: RMS(Cart)= 0.0000018173 RMS(Int)= 0.0000059789 + Iter 3: RMS(Cart)= 0.0000010015 RMS(Int)= 0.0000032949 + Iter 4: RMS(Cart)= 0.0000005519 RMS(Int)= 0.0000018158 + Iter 5: RMS(Cart)= 0.0000003042 RMS(Int)= 0.0000010007 + Iter 6: RMS(Cart)= 0.0000001676 RMS(Int)= 0.0000005515 + Iter 7: RMS(Cart)= 0.0000000924 RMS(Int)= 0.0000003039 + Iter 8: RMS(Cart)= 0.0000000509 RMS(Int)= 0.0000001675 + Iter 9: RMS(Cart)= 0.0000000281 RMS(Int)= 0.0000000923 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000159569 0.0000050000 NO + RMS gradient 0.0001004121 0.0001000000 NO + MAX gradient 0.0004333909 0.0003000000 NO + RMS step 0.0010530519 0.0020000000 YES + MAX step 0.0056322814 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.07 + Max(Dihed) 0.32 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3948 0.000094 -0.0001 1.3947 + 2. B(C 2,C 1) 1.3838 -0.000069 0.0000 1.3838 + 3. B(C 3,C 2) 1.3925 0.000023 0.0000 1.3925 + 4. B(C 4,C 3) 1.3933 -0.000041 0.0000 1.3934 + 5. B(H 5,C 1) 1.0814 -0.000015 0.0000 1.0814 + 6. B(H 6,C 2) 1.0825 -0.000033 0.0000 1.0826 + 7. B(H 7,C 4) 1.0826 -0.000001 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5069 -0.000135 0.0001 1.5071 + 9. B(C 9,C 8) 1.3102 -0.000224 -0.0000 1.3102 + 10. B(H 10,C 9) 1.0820 0.000245 0.0000 1.0821 + 11. B(H 11,C 8) 1.0859 -0.000047 0.0000 1.0859 + 12. B(H 12,C 9) 1.0815 -0.000010 -0.0000 1.0815 + 13. B(C 13,C 0) 1.4967 -0.000003 -0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000017 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000012 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000019 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000002 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3960 -0.000055 0.0000 1.3960 + 19. B(C 18,C 4) 1.3827 0.000048 -0.0000 1.3826 + 20. B(H 19,C 18) 1.0827 -0.000010 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.12 0.000055 -0.01 119.12 + 22. A(C 1,C 0,C 18) 117.95 -0.000052 0.01 117.96 + 23. A(C 1,C 0,C 13) 122.92 -0.000003 0.00 122.92 + 24. A(C 0,C 1,C 2) 120.90 0.000002 0.00 120.90 + 25. A(C 0,C 1,H 5) 120.03 -0.000008 0.00 120.03 + 26. A(C 2,C 1,H 5) 119.07 0.000006 -0.00 119.07 + 27. A(C 1,C 2,H 6) 119.59 -0.000034 0.00 119.59 + 28. A(C 1,C 2,C 3) 120.94 0.000070 -0.01 120.93 + 29. A(C 3,C 2,H 6) 119.47 -0.000036 0.00 119.47 + 30. A(C 2,C 3,C 8) 121.29 0.000327 -0.04 121.26 + 31. A(C 4,C 3,C 8) 120.32 -0.000269 0.03 120.35 + 32. A(C 2,C 3,C 4) 118.35 -0.000097 0.01 118.35 + 33. A(C 3,C 4,H 7) 119.64 -0.000019 0.00 119.64 + 34. A(H 7,C 4,C 18) 119.68 -0.000041 0.00 119.69 + 35. A(C 3,C 4,C 18) 120.67 0.000059 -0.00 120.67 + 36. A(C 3,C 8,C 9) 124.56 0.000409 -0.07 124.49 + 37. A(C 3,C 8,H 11) 115.56 -0.000102 0.01 115.57 + 38. A(C 9,C 8,H 11) 119.81 -0.000385 0.03 119.83 + 39. A(H 10,C 9,H 12) 115.87 -0.000060 0.01 115.88 + 40. A(C 8,C 9,H 10) 122.26 0.000147 -0.02 122.24 + 41. A(C 8,C 9,H 12) 121.86 -0.000093 0.01 121.87 + 42. A(C 0,C 13,H 14) 114.15 -0.000001 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000005 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000004 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000001 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000004 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000005 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.17 0.000009 -0.00 121.17 + 49. A(C 0,C 18,H 19) 119.31 0.000036 -0.01 119.30 + 50. A(C 4,C 18,H 19) 119.52 -0.000044 0.01 119.52 + 51. D(C 2,C 1,C 0,C 13) 179.95 0.000016 -0.01 179.94 + 52. D(C 2,C 1,C 0,C 18) -0.31 -0.000086 -0.00 -0.31 + 53. D(H 5,C 1,C 0,C 13) -0.26 -0.000055 -0.01 -0.27 + 54. D(H 5,C 1,C 0,C 18) 179.48 -0.000158 -0.00 179.48 + 55. D(C 3,C 2,C 1,H 5) 179.91 -0.000147 -0.00 179.91 + 56. D(C 3,C 2,C 1,C 0) -0.30 -0.000217 -0.01 -0.30 + 57. D(H 6,C 2,C 1,H 5) 0.09 -0.000079 0.01 0.09 + 58. D(H 6,C 2,C 1,C 0) 179.88 -0.000150 0.01 179.88 + 59. D(C 4,C 3,C 2,H 6) -179.07 0.000439 0.01 -179.07 + 60. D(C 4,C 3,C 2,C 1) 1.10 0.000506 0.02 1.12 + 61. D(C 8,C 3,C 2,H 6) -1.43 -0.000652 -0.03 -1.46 + 62. D(C 8,C 3,C 2,C 1) 178.74 -0.000585 -0.01 178.73 + 63. D(H 7,C 4,C 3,C 2) 178.98 -0.000433 -0.01 178.97 + 64. D(H 7,C 4,C 3,C 8) 1.32 0.000633 0.04 1.35 + 65. D(C 18,C 4,C 3,C 2) -1.31 -0.000501 -0.03 -1.34 + 66. D(C 18,C 4,C 3,C 8) -178.98 0.000564 0.02 -178.96 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.003139 -0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -116.95 0.002031 -0.04 -116.99 + 69. D(H 11,C 8,C 3,C 2) -117.84 0.001555 -0.18 -118.02 + 70. D(H 11,C 8,C 3,C 4) 59.75 0.000447 -0.21 59.54 + 71. D(H 10,C 9,C 8,C 3) -2.27 -0.001035 0.13 -2.14 + 72. D(H 10,C 9,C 8,H 11) -178.85 0.000601 0.32 -178.53 + 73. D(H 12,C 9,C 8,C 3) 178.71 -0.000593 -0.31 178.39 + 74. D(H 12,C 9,C 8,H 11) 2.13 0.001043 -0.12 2.01 + 75. D(H 14,C 13,C 0,C 1) 179.36 -0.000052 0.00 179.36 + 76. D(H 14,C 13,C 0,C 18) -0.38 0.000052 -0.00 -0.38 + 77. D(C 15,C 13,C 0,C 1) -0.70 -0.000053 0.01 -0.70 + 78. D(C 15,C 13,C 0,C 18) 179.55 0.000051 -0.00 179.55 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000004 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000002 -0.00 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000005 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000003 -0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.09 0.000090 -0.00 0.08 + 84. D(H 19,C 18,C 4,C 3) -179.46 0.000148 0.00 -179.46 + 85. D(H 19,C 18,C 0,C 1) -179.71 0.000152 0.01 -179.70 + 86. D(H 19,C 18,C 0,C 13) 0.04 0.000053 0.02 0.06 + 87. D(C 0,C 18,C 4,C 3) 0.74 0.000210 0.02 0.75 + 88. D(C 4,C 18,C 0,C 13) 179.85 -0.000009 0.00 179.85 + 89. D(C 0,C 18,C 4,H 7) -179.56 0.000141 0.00 -179.56 + 90. D(H 19,C 18,C 4,H 7) 0.24 0.000079 -0.01 0.23 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.347237 -1.362664 -0.214158 + C -0.711515 -0.837340 0.526320 + C -0.986674 0.518750 0.509517 + C -0.210569 1.397385 -0.241976 + C 0.837367 0.874648 -0.996982 + H -1.332935 -1.492201 1.121705 + H -1.814959 0.903427 1.090819 + H 1.443679 1.536765 -1.602041 + C -0.521013 2.871438 -0.288116 + C -0.438107 3.679750 0.739725 + H -0.165814 3.331672 1.727433 + H -0.774436 3.266707 -1.267271 + H -0.646846 4.737350 0.652723 + C 0.685881 -2.820488 -0.228005 + H 1.529412 -3.074077 -0.860557 + C 0.076135 -3.778025 0.432697 + H -0.769395 -3.601693 1.081687 + H 0.399289 -4.806821 0.355677 + C 1.114524 -0.479777 -0.976096 + H 1.938741 -0.864805 -1.563101 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.656182 -2.575062 -0.404700 + 1 C 6.0000 0 12.011 -1.344569 -1.582343 0.994601 + 2 C 6.0000 0 12.011 -1.864544 0.980296 0.962847 + 3 C 6.0000 0 12.011 -0.397918 2.640674 -0.457269 + 4 C 6.0000 0 12.011 1.582394 1.652846 -1.884023 + 5 H 1.0000 0 1.008 -2.518882 -2.819852 2.119716 + 6 H 1.0000 0 1.008 -3.429776 1.707229 2.061349 + 7 H 1.0000 0 1.008 2.728157 2.904066 -3.027420 + 8 C 6.0000 0 12.011 -0.984572 5.426231 -0.544460 + 9 C 6.0000 0 12.011 -0.827902 6.953720 1.397878 + 10 H 1.0000 0 1.008 -0.313342 6.295948 3.264376 + 11 H 1.0000 0 1.008 -1.463473 6.173182 -2.394795 + 12 H 1.0000 0 1.008 -1.222361 8.952294 1.233468 + 13 C 6.0000 0 12.011 1.296128 -5.329950 -0.430866 + 14 H 1.0000 0 1.008 2.890169 -5.809163 -1.626217 + 15 C 6.0000 0 12.011 0.143873 -7.139433 0.817679 + 16 H 1.0000 0 1.008 -1.453946 -6.806214 2.044092 + 17 H 1.0000 0 1.008 0.754547 -9.083575 0.672133 + 18 C 6.0000 0 12.011 2.106144 -0.906648 -1.844555 + 19 H 1.0000 0 1.008 3.663690 -1.634244 -2.953833 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394715134996 0.00000000 0.00000000 + C 2 1 0 1.383825879013 120.90390077 0.00000000 + C 3 2 1 1.392508126738 120.93448383 359.69603461 + C 4 3 2 1.393361843210 118.35158207 1.11921065 + H 2 1 3 1.081429296813 120.02812806 179.78584129 + H 3 2 1 1.082563890310 119.59266581 179.88124443 + H 5 4 3 1.082640117284 119.64241078 178.97511415 + C 4 3 2 1.507095409555 121.25546950 178.72256424 + C 9 4 3 1.310228847775 124.49594920 65.45455082 + H 10 9 4 1.082067156042 122.24480289 357.86113350 + H 9 4 3 1.085912159639 115.57514379 241.98158288 + H 10 9 4 1.081507924825 121.86818551 178.39598589 + C 1 2 3 1.496703929915 122.92488961 179.93950973 + H 14 1 2 1.084422756013 114.15254420 179.36464265 + C 14 1 2 1.313466644216 126.89765230 359.30310767 + H 16 14 1 1.080370751047 123.12738239 0.00000000 + H 16 14 1 1.081102069836 121.27485954 180.02385406 + C 5 4 3 1.382650016163 120.66901353 358.66109143 + H 19 5 4 1.082661258502 119.52370502 180.54051452 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635629639977 0.00000000 0.00000000 + C 2 1 0 2.615051928368 120.90390077 0.00000000 + C 3 2 1 2.631458998794 120.93448383 359.69603461 + C 4 3 2 2.633072289123 118.35158207 1.11921065 + H 2 1 3 2.043605204176 120.02812806 179.78584129 + H 3 2 1 2.045749275158 119.59266581 179.88124443 + H 5 4 3 2.045893323263 119.64241078 178.97511415 + C 4 3 2 2.847997581749 121.25546950 178.72256424 + C 9 4 3 2.475973695058 124.49594920 65.45455082 + H 10 9 4 2.044810583430 122.24480289 357.86113350 + H 9 4 3 2.052076587213 115.57514379 241.98158288 + H 10 9 4 2.043753789586 121.86818551 178.39598589 + C 1 2 3 2.828360531103 122.92488961 179.93950973 + H 14 1 2 2.049262022257 114.15254420 179.36464265 + C 14 1 2 2.482092243608 126.89765230 359.30310767 + H 16 14 1 2.041604842577 123.12738239 0.00000000 + H 16 14 1 2.042986834805 121.27485954 180.02385406 + C 5 4 3 2.612829869609 120.66901353 358.66109143 + H 19 5 4 2.045933274375 119.52370502 180.54051452 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77303423 -379.7730342268 0.000430 0.000430 0.000971 0.000036 + *** Restarting incremental Fock matrix formation *** + 1 -379.77303620 -0.0000019711 0.000194 0.000189 0.000535 0.000020 + 2 -379.77303668 -0.0000004794 0.000061 0.000094 0.000291 0.000011 + 3 -379.77303675 -0.0000000711 0.000006 0.000009 0.000017 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77303675 Eh -10334.14971 eV + Last Energy change ... -8.5765e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2737e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 2 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773036749292 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000071932 -0.000010684 -0.000054451 + 2 C : -0.000057512 0.000069368 0.000028294 + 3 C : -0.001858746 -0.000599449 -0.002535448 + 4 C : 0.004315554 0.001119904 0.003309249 + 5 C : -0.000014373 0.000052818 -0.000001576 + 6 H : 0.000008172 0.000002914 -0.000000866 + 7 H : 0.000006671 -0.000006313 -0.000000996 + 8 H : 0.000004852 -0.000008304 -0.000001417 + 9 C : -0.005760831 -0.001209482 0.000256547 + 10 C : 0.003203695 0.000613907 -0.001306186 + 11 H : 0.000084705 -0.000013679 0.000271882 + 12 H : 0.000002494 0.000055776 0.000038378 + 13 H : 0.000012510 -0.000021605 -0.000030013 + 14 C : -0.000007823 0.000004120 0.000001138 + 15 H : -0.000006178 0.000001258 0.000003961 + 16 C : -0.000007170 -0.000000912 0.000007165 + 17 H : 0.000004491 0.000000546 -0.000004769 + 18 H : 0.000002570 0.000003849 -0.000002125 + 19 C : -0.000008541 -0.000078904 0.000025547 + 20 H : 0.000003528 0.000024875 -0.000004315 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0093941646 +RMS gradient ... 0.0012127814 +MAX gradient ... 0.0057608312 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.891 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.742 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773036749 Eh +Current gradient norm .... 0.009394165 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998328 +Lowest eigenvalues of augmented Hessian: + -0.000000925 0.012163544 0.016949101 0.021366046 0.025010879 +Length of the computed step .... 0.001828468 +The final length of the internal step .... 0.001828468 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001927374 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008465448 RMS(Int)= 0.0001924945 + Iter 1: RMS(Cart)= 0.0000004604 RMS(Int)= 0.0000002775 + Iter 2: RMS(Cart)= 0.0000000005 RMS(Int)= 0.0000000002 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000031448 RMS(Int)= 0.0000103391 + Iter 1: RMS(Cart)= 0.0000017331 RMS(Int)= 0.0000056980 + Iter 2: RMS(Cart)= 0.0000009552 RMS(Int)= 0.0000031402 + Iter 3: RMS(Cart)= 0.0000005264 RMS(Int)= 0.0000017306 + Iter 4: RMS(Cart)= 0.0000002901 RMS(Int)= 0.0000009538 + Iter 5: RMS(Cart)= 0.0000001599 RMS(Int)= 0.0000005256 + Iter 6: RMS(Cart)= 0.0000000881 RMS(Int)= 0.0000002897 + Iter 7: RMS(Cart)= 0.0000000486 RMS(Int)= 0.0000001596 + Iter 8: RMS(Cart)= 0.0000000268 RMS(Int)= 0.0000000880 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000030324 0.0000050000 YES + RMS gradient 0.0000598878 0.0001000000 YES + MAX gradient 0.0002738703 0.0003000000 YES + RMS step 0.0001927374 0.0020000000 YES + MAX step 0.0008441815 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.05 + Max(Dihed) 0.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3947 0.000041 -0.0001 1.3947 + 2. B(C 2,C 1) 1.3838 -0.000048 0.0001 1.3839 + 3. B(C 3,C 2) 1.3925 0.000034 -0.0000 1.3925 + 4. B(C 4,C 3) 1.3934 0.000013 0.0000 1.3934 + 5. B(H 5,C 1) 1.0814 -0.000007 0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000008 0.0000 1.0826 + 7. B(H 7,C 4) 1.0826 -0.000002 0.0000 1.0826 + 8. B(C 8,C 3) 1.5071 -0.000033 0.0001 1.5072 + 9. B(C 9,C 8) 1.3102 -0.000269 0.0003 1.3105 + 10. B(H 10,C 9) 1.0821 0.000274 -0.0004 1.0817 + 11. B(H 11,C 8) 1.0859 -0.000015 0.0000 1.0860 + 12. B(H 12,C 9) 1.0815 -0.000021 0.0000 1.0815 + 13. B(C 13,C 0) 1.4967 -0.000012 0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000007 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 -0.000002 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000006 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000003 0.0000 1.0811 + 18. B(C 18,C 0) 1.3960 -0.000050 0.0000 1.3960 + 19. B(C 18,C 4) 1.3827 0.000033 -0.0000 1.3826 + 20. B(H 19,C 18) 1.0827 -0.000004 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.12 0.000029 -0.01 119.11 + 22. A(C 1,C 0,C 18) 117.96 -0.000021 0.00 117.96 + 23. A(C 1,C 0,C 13) 122.92 -0.000008 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.90 0.000014 -0.00 120.90 + 25. A(C 0,C 1,H 5) 120.03 -0.000010 0.00 120.03 + 26. A(C 2,C 1,H 5) 119.07 -0.000004 0.00 119.07 + 27. A(C 1,C 2,H 6) 119.59 -0.000022 0.00 119.60 + 28. A(C 1,C 2,C 3) 120.93 0.000037 -0.00 120.93 + 29. A(C 3,C 2,H 6) 119.47 -0.000015 0.00 119.47 + 30. A(C 2,C 3,C 8) 121.26 0.000155 -0.03 121.22 + 31. A(C 4,C 3,C 8) 120.35 -0.000117 0.02 120.37 + 32. A(C 2,C 3,C 4) 118.35 -0.000079 0.01 118.36 + 33. A(C 3,C 4,H 7) 119.64 -0.000013 0.00 119.64 + 34. A(H 7,C 4,C 18) 119.69 -0.000031 0.00 119.69 + 35. A(C 3,C 4,C 18) 120.67 0.000043 -0.00 120.66 + 36. A(C 3,C 8,C 9) 124.50 0.000214 -0.05 124.45 + 37. A(C 3,C 8,H 11) 115.58 -0.000024 0.01 115.59 + 38. A(C 9,C 8,H 11) 119.84 -0.000279 0.04 119.88 + 39. A(H 10,C 9,H 12) 115.89 -0.000032 0.01 115.89 + 40. A(C 8,C 9,H 10) 122.24 0.000123 -0.02 122.22 + 41. A(C 8,C 9,H 12) 121.87 -0.000092 0.02 121.88 + 42. A(C 0,C 13,H 14) 114.15 0.000001 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000001 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000000 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000001 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000005 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000004 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.17 -0.000004 0.00 121.17 + 49. A(C 0,C 18,H 19) 119.30 0.000027 -0.01 119.30 + 50. A(C 4,C 18,H 19) 119.52 -0.000023 0.01 119.53 + 51. D(C 2,C 1,C 0,C 13) 179.94 0.000012 -0.00 179.94 + 52. D(C 2,C 1,C 0,C 18) -0.31 -0.000088 -0.00 -0.31 + 53. D(H 5,C 1,C 0,C 13) -0.27 -0.000058 -0.01 -0.28 + 54. D(H 5,C 1,C 0,C 18) 179.48 -0.000158 -0.01 179.47 + 55. D(C 3,C 2,C 1,H 5) 179.91 -0.000149 0.00 179.91 + 56. D(C 3,C 2,C 1,C 0) -0.30 -0.000218 -0.00 -0.31 + 57. D(H 6,C 2,C 1,H 5) 0.09 -0.000077 0.00 0.10 + 58. D(H 6,C 2,C 1,C 0) 179.88 -0.000147 -0.00 179.88 + 59. D(C 4,C 3,C 2,H 6) -179.07 0.000442 0.01 -179.06 + 60. D(C 4,C 3,C 2,C 1) 1.12 0.000514 0.01 1.13 + 61. D(C 8,C 3,C 2,H 6) -1.46 -0.000671 -0.00 -1.46 + 62. D(C 8,C 3,C 2,C 1) 178.72 -0.000599 -0.00 178.72 + 63. D(H 7,C 4,C 3,C 2) 178.98 -0.000438 -0.01 178.97 + 64. D(H 7,C 4,C 3,C 8) 1.35 0.000658 0.01 1.36 + 65. D(C 18,C 4,C 3,C 2) -1.34 -0.000513 -0.01 -1.34 + 66. D(C 18,C 4,C 3,C 8) -178.96 0.000583 0.01 -178.96 + 67. D(C 9,C 8,C 3,C 2) 65.45 0.003228 0.00 65.45 C + 68. D(C 9,C 8,C 3,C 4) -116.99 0.002094 -0.01 -117.00 + 69. D(H 11,C 8,C 3,C 2) -118.02 0.001500 -0.01 -118.03 + 70. D(H 11,C 8,C 3,C 4) 59.54 0.000365 -0.02 59.51 + 71. D(H 10,C 9,C 8,C 3) -2.14 -0.000874 -0.02 -2.16 + 72. D(H 10,C 9,C 8,H 11) -178.53 0.000914 -0.00 -178.53 + 73. D(H 12,C 9,C 8,C 3) 178.40 -0.000907 -0.01 178.39 + 74. D(H 12,C 9,C 8,H 11) 2.01 0.000881 0.01 2.02 + 75. D(H 14,C 13,C 0,C 1) 179.36 -0.000051 0.00 179.36 + 76. D(H 14,C 13,C 0,C 18) -0.38 0.000051 0.00 -0.38 + 77. D(C 15,C 13,C 0,C 1) -0.70 -0.000051 0.00 -0.70 + 78. D(C 15,C 13,C 0,C 18) 179.55 0.000050 0.00 179.55 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000001 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000001 -0.00 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000001 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000000 -0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.09 0.000088 0.00 0.09 + 84. D(H 19,C 18,C 4,C 3) -179.46 0.000149 -0.00 -179.46 + 85. D(H 19,C 18,C 0,C 1) -179.70 0.000158 0.01 -179.70 + 86. D(H 19,C 18,C 0,C 13) 0.06 0.000061 0.01 0.06 + 87. D(C 0,C 18,C 4,C 3) 0.75 0.000219 0.00 0.75 + 88. D(C 4,C 18,C 0,C 13) 179.85 -0.000009 0.00 179.85 + 89. D(C 0,C 18,C 4,H 7) -179.56 0.000144 0.00 -179.56 + 90. D(H 19,C 18,C 4,H 7) 0.23 0.000074 -0.00 0.22 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.347228 -1.362487 -0.214171 + C -0.711456 -0.837018 0.526193 + C -0.986533 0.519138 0.509148 + C -0.210293 1.397507 -0.242483 + C 0.837580 0.874623 -0.997480 + H -1.332982 -1.491754 1.121632 + H -1.814829 0.904018 1.090336 + H 1.443885 1.536625 -1.602677 + C -0.521244 2.871536 -0.288507 + C -0.438259 3.679079 0.740255 + H -0.166108 3.329779 1.727185 + H -0.774598 3.267059 -1.267620 + H -0.647016 4.736802 0.654517 + C 0.685882 -2.820327 -0.227775 + H 1.529415 -3.074021 -0.860307 + C 0.076141 -3.777756 0.433090 + H -0.769381 -3.601313 1.082083 + H 0.399274 -4.806575 0.356234 + C 1.114590 -0.479793 -0.976342 + H 1.938703 -0.865120 -1.563310 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.656166 -2.574728 -0.404725 + 1 C 6.0000 0 12.011 -1.344457 -1.581734 0.994361 + 2 C 6.0000 0 12.011 -1.864277 0.981029 0.962150 + 3 C 6.0000 0 12.011 -0.397397 2.640905 -0.458227 + 4 C 6.0000 0 12.011 1.582797 1.652798 -1.884965 + 5 H 1.0000 0 1.008 -2.518970 -2.819006 2.119576 + 6 H 1.0000 0 1.008 -3.429530 1.708346 2.060437 + 7 H 1.0000 0 1.008 2.728548 2.903800 -3.028621 + 8 C 6.0000 0 12.011 -0.985009 5.426417 -0.545199 + 9 C 6.0000 0 12.011 -0.828189 6.952452 1.398878 + 10 H 1.0000 0 1.008 -0.313899 6.292370 3.263906 + 11 H 1.0000 0 1.008 -1.463778 6.173846 -2.395454 + 12 H 1.0000 0 1.008 -1.222682 8.951258 1.236858 + 13 C 6.0000 0 12.011 1.296129 -5.329646 -0.430433 + 14 H 1.0000 0 1.008 2.890176 -5.809059 -1.625744 + 15 C 6.0000 0 12.011 0.143885 -7.138924 0.818421 + 16 H 1.0000 0 1.008 -1.453920 -6.805495 2.044840 + 17 H 1.0000 0 1.008 0.754519 -9.083111 0.673185 + 18 C 6.0000 0 12.011 2.106269 -0.906676 -1.845018 + 19 H 1.0000 0 1.008 3.663618 -1.634839 -2.954228 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394657513264 0.00000000 0.00000000 + C 2 1 0 1.383877575886 120.90228690 0.00000000 + C 3 2 1 1.392489845437 120.93043156 359.69385399 + C 4 3 2 1.393365443811 118.35863382 1.12509676 + H 2 1 3 1.081443758362 120.02961059 179.78054071 + H 3 2 1 1.082583286195 119.59515335 179.87825466 + H 5 4 3 1.082642540219 119.64296024 178.97016949 + C 4 3 2 1.507173315948 121.22443891 178.71956655 + C 9 4 3 1.310482065747 124.44609808 65.45455058 + H 10 9 4 1.081715473402 122.22085418 357.84141510 + H 9 4 3 1.085950265118 115.58656371 241.96738851 + H 10 9 4 1.081530218534 121.88383452 178.39047846 + C 1 2 3 1.496719541208 122.92686719 179.93703155 + H 14 1 2 1.084437887127 114.15242079 179.36498694 + C 14 1 2 1.313467375172 126.89762451 359.30413860 + H 16 14 1 1.080384992000 123.12741073 0.00000000 + H 16 14 1 1.081106416859 121.27572308 180.02243286 + C 5 4 3 1.382614227458 120.66398048 358.65625866 + H 19 5 4 1.082669105471 119.52889362 180.53836868 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635520750684 0.00000000 0.00000000 + C 2 1 0 2.615149621300 120.90228690 0.00000000 + C 3 2 1 2.631424452143 120.93043156 359.69385399 + C 4 3 2 2.633079093273 118.35863382 1.12509676 + H 2 1 3 2.043632532542 120.02961059 179.78054071 + H 3 2 1 2.045785928070 119.59515335 179.87825466 + H 5 4 3 2.045897901946 119.64296024 178.97016949 + C 4 3 2 2.848144803497 121.22443891 178.71956655 + C 9 4 3 2.476452207678 124.44609808 65.45455058 + H 10 9 4 2.044145999555 122.22085418 357.84141510 + H 9 4 3 2.052148596133 115.58656371 241.96738851 + H 10 9 4 2.043795918590 121.88383452 178.39047846 + C 1 2 3 2.828390032171 122.92686719 179.93703155 + H 14 1 2 2.049290615918 114.15242079 179.36498694 + C 14 1 2 2.482093624916 126.89762451 359.30413860 + H 16 14 1 2.041631754079 123.12741073 0.00000000 + H 16 14 1 2.042995049488 121.27572308 180.02243286 + C 5 4 3 2.612762238759 120.66398048 358.65625866 + H 19 5 4 2.045948102997 119.52889362 180.53836868 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.0283514849 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.773036771557 Eh + Energy Change : -379.773036771557 Eh + MAX-DP : 0.000377375796 + RMS-DP : 0.000015146436 + Orbital gradient : 0.000101114583 + Orbital Rotation : 0.000101114583 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.773037192761 Eh + Energy Change : -0.000000421204 Eh + MAX-DP : 0.000179148628 + RMS-DP : 0.000007162205 + Orbital gradient : 0.000034758260 + Orbital Rotation : 0.000026042823 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.773037267622 Eh + Energy Change : -0.000000074861 Eh + MAX-DP : 0.000080261035 + RMS-DP : 0.000003363212 + Orbital gradient : 0.000010291987 + Orbital Rotation : 0.000017500328 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77303728 Eh -10334.14972 eV + +Components: +Nuclear Repulsion : 452.02835148 Eh 12300.31678 eV +Electronic Energy : -831.80138876 Eh -22634.46650 eV +One Electron Energy: -1412.00108219 Eh -38422.50281 eV +Two Electron Energy: 580.19969343 Eh 15788.03631 eV + +Virial components: +Potential Energy : -756.57635329 Eh -20587.48922 eV +Kinetic Energy : 376.80331602 Eh 10253.33950 eV +Virial Ratio : 2.00788136 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.1726e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6686e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6487e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.5721e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.7265e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040350 -300.4232 + 1 2.0000 -11.039418 -300.3978 + 2 2.0000 -11.032341 -300.2053 + 3 2.0000 -11.031655 -300.1866 + 4 2.0000 -11.028642 -300.1046 + 5 2.0000 -11.028292 -300.0951 + 6 2.0000 -11.027660 -300.0779 + 7 2.0000 -11.027599 -300.0762 + 8 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1.13373 1.16331 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.092843 -0.019314 0.025616 0.009916 -0.018565 0.049424 + 0C 2s 0.655704 0.114355 -0.182945 -0.066339 0.139130 -0.389813 + 0C 1pz 0.034227 0.166749 -0.051089 0.122244 -0.514344 -0.106065 + 0C 1px -0.026310 -0.104704 0.061360 -0.180392 0.599863 0.280047 + 0C 1py -0.060400 -0.486474 0.064834 0.086073 0.225940 -0.659518 + 1C 1s 0.010814 0.039194 0.018843 0.022642 0.001427 -0.060874 + 1C 2s -0.066777 -0.282417 -0.145324 -0.175273 -0.010676 0.466261 + 1C 1pz 0.225575 -0.097950 -0.067704 0.046409 -0.146535 -0.405816 + 1C 1px -0.322266 0.110027 0.141515 -0.032473 0.317006 0.452978 + 1C 1py 0.128538 0.083194 -0.332129 -0.042053 -0.570957 0.304923 + 2C 1s 0.000466 0.010022 0.001086 0.024727 -0.015127 0.057539 + 2C 2s -0.013377 -0.075963 -0.003749 -0.190200 0.117198 -0.438919 + 2C 1pz -0.219166 -0.072642 0.172179 0.095790 0.107489 0.373448 + 2C 1px 0.258391 0.136803 -0.064023 -0.126957 -0.026608 -0.513405 + 2C 1py 0.189302 -0.243063 -0.457883 -0.269878 -0.574850 0.135081 + 3C 1s 0.094339 -0.015440 -0.029345 0.009662 0.015248 -0.053236 + 3C 2s -0.666166 0.088412 0.210890 -0.060485 -0.117630 0.418840 + 3C 1pz -0.004641 0.204344 0.113529 0.399786 0.393276 0.076044 + 3C 1px -0.045079 -0.317963 -0.297747 -0.263838 -0.473345 0.053699 + 3C 1py -0.077814 0.449048 -0.137591 -0.222077 0.080190 -0.653946 + 4C 1s 0.014772 -0.028639 0.021302 -0.015539 -0.014575 0.057587 + 4C 2s -0.116402 0.213658 -0.152265 0.118177 0.105624 -0.440998 + 4C 1pz 0.195119 0.158758 -0.005818 0.028667 0.285116 -0.315443 + 4C 1px -0.309287 -0.216065 -0.042386 -0.153798 -0.434525 0.289011 + 4C 1py 0.406444 0.039634 0.437886 0.334981 0.330869 0.452679 + 5H 1s -0.121478 0.253060 -0.028046 -0.006552 -0.045410 0.282179 + 6H 1s 0.175881 0.192081 0.018470 0.027345 0.045927 -0.262494 + 7H 1s 0.057060 0.061500 -0.114246 -0.109947 0.089970 -0.246440 + 8C 1s -0.007531 0.010302 -0.079996 0.068687 0.017600 -0.017295 + 8C 2s 0.045900 -0.050364 0.637576 -0.568599 -0.139423 0.113032 + 8C 1pz 0.383341 -0.284676 0.593896 -0.708580 -0.211178 -0.018057 + 8C 1px 0.157371 -0.111982 0.090547 0.005511 0.023375 0.061020 + 8C 1py -0.414378 0.517904 0.463801 -0.547223 0.000087 -0.259747 + 9C 1s 0.005575 0.002736 0.076530 -0.081766 -0.016216 -0.005789 + 9C 2s -0.045373 -0.023100 -0.609005 0.662225 0.133747 0.054611 + 9C 1pz -0.282998 0.334393 0.603422 -0.645778 -0.080303 -0.118294 + 9C 1px -0.143147 0.125573 0.034643 -0.077268 -0.014113 -0.041706 + 9C 1py 0.489045 -0.369125 0.472443 -0.476706 -0.137780 0.046156 + 10H 1s 0.354675 -0.328637 -0.069555 0.084334 -0.023431 0.072202 + 11H 1s 0.369552 -0.315256 0.054161 -0.109723 -0.075398 0.022066 + 12H 1s -0.382564 0.311321 -0.073444 0.050662 0.039240 -0.055964 + 13C 1s 0.005857 0.006619 0.060743 0.055976 -0.039807 0.006770 + 13C 2s -0.026274 -0.027880 -0.490860 -0.459826 0.331148 -0.025032 + 13C 1pz -0.171391 -0.258226 -0.281873 -0.336474 0.369963 0.082512 + 13C 1px 0.294003 0.422649 0.229636 0.302738 -0.394889 -0.014691 + 13C 1py -0.367943 -0.454824 0.535827 0.532149 -0.300885 -0.399730 + 14H 1s -0.276663 -0.413114 0.015931 -0.052324 0.195246 -0.019274 + 15C 1s 0.005355 -0.006848 -0.062385 -0.063913 0.049879 0.016447 + 15C 2s -0.040347 0.050483 0.495936 0.515325 -0.414625 -0.147521 + 15C 1pz 0.186634 0.243264 -0.352318 -0.341301 0.215545 0.168090 + 15C 1px -0.305458 -0.387748 0.352602 0.328233 -0.178861 -0.195803 + 15C 1py 0.332264 0.385395 0.390064 0.430055 -0.400483 -0.057865 + 16H 1s -0.273686 -0.419703 0.119098 0.091709 -0.001173 -0.134946 + 17H 1s 0.332986 0.351704 -0.004770 0.022332 -0.073124 0.055026 + 18C 1s -0.021713 -0.018732 -0.035260 -0.034912 0.027391 -0.052914 + 18C 2s 0.168213 0.143662 0.260818 0.266072 -0.206839 0.403823 + 18C 1pz -0.182345 0.148736 0.003843 -0.004482 -0.319970 0.294038 + 18C 1px 0.120910 -0.164650 -0.096417 -0.004431 0.283901 -0.445102 + 18C 1py 0.450759 -0.091370 0.345582 0.092107 0.539686 0.335306 + 19H 1s -0.062425 0.098159 0.035660 -0.072046 -0.058952 0.262598 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000801 + 1 C : -0.062321 + 2 C : -0.065238 + 3 C : 0.005542 + 4 C : -0.066641 + 5 H : 0.063342 + 6 H : 0.063680 + 7 H : 0.062408 + 8 C : -0.057013 + 9 C : -0.132432 + 10 H : 0.063565 + 11 H : 0.063869 + 12 H : 0.063477 + 13 C : -0.056814 + 14 H : 0.060465 + 15 C : -0.132328 + 16 H : 0.061978 + 17 H : 0.064131 + 18 C : -0.061779 + 19 H : 0.061307 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.114971 s : 3.114971 + pz : 0.979184 p : 2.884228 + px : 0.968503 + py : 0.936540 + 1 C s : 3.124885 s : 3.124885 + pz : 0.990086 p : 2.937435 + px : 0.979426 + py : 0.967924 + 2 C s : 3.125028 s : 3.125028 + pz : 0.993507 p : 2.940210 + px : 0.989140 + py : 0.957564 + 3 C s : 3.117286 s : 3.117286 + pz : 0.972238 p : 2.877172 + px : 0.967844 + py : 0.937089 + 4 C s : 3.124549 s : 3.124549 + pz : 0.992593 p : 2.942093 + px : 0.983239 + py : 0.966260 + 5 H s : 0.936658 s : 0.936658 + 6 H s : 0.936320 s : 0.936320 + 7 H s : 0.937592 s : 0.937592 + 8 C s : 3.132923 s : 3.132923 + pz : 0.990474 p : 2.924089 + px : 0.986101 + py : 0.947514 + 9 C s : 3.141459 s : 3.141459 + pz : 0.988958 p : 2.990973 + px : 1.010862 + py : 0.991153 + 10 H s : 0.936435 s : 0.936435 + 11 H s : 0.936131 s : 0.936131 + 12 H s : 0.936523 s : 0.936523 + 13 C s : 3.132007 s : 3.132007 + pz : 0.991449 p : 2.924807 + px : 0.988162 + py : 0.945195 + 14 H s : 0.939535 s : 0.939535 + 15 C s : 3.140626 s : 3.140626 + pz : 1.001994 p : 2.991702 + px : 0.999706 + py : 0.990003 + 16 H s : 0.938022 s : 0.938022 + 17 H s : 0.935869 s : 0.935869 + 18 C s : 3.126760 s : 3.126760 + pz : 0.988540 p : 2.935019 + px : 0.985669 + py : 0.960810 + 19 H s : 0.938693 s : 0.938693 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0066 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0586 +B( 0-C , 5-H ) : -0.0510 B( 0-C , 13-C ) : 0.8082 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0073 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0266 +B( 1-C , 3-C ) : -0.0594 B( 1-C , 5-H ) : 0.7896 B( 1-C , 6-H ) : -0.0522 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0081 B( 2-C , 4-C ) : -0.0668 +B( 2-C , 5-H ) : -0.0529 B( 2-C , 6-H ) : 0.7898 B( 2-C , 8-C ) : -0.0540 +B( 3-C , 4-C ) : 1.0067 B( 3-C , 6-H ) : -0.0528 B( 3-C , 7-H ) : -0.0524 +B( 3-C , 8-C ) : 0.7876 B( 3-C , 9-C ) : -0.0537 B( 3-C , 11-H ) : -0.0504 +B( 3-C , 18-C ) : -0.0597 B( 4-C , 7-H ) : 0.7894 B( 4-C , 8-C ) : -0.0551 +B( 4-C , 18-C ) : 1.0286 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0520 +B( 8-C , 9-C ) : 1.2143 B( 8-C , 10-H ) : -0.0522 B( 8-C , 11-H ) : 0.7801 +B( 8-C , 12-H ) : -0.0510 B( 9-C , 10-H ) : 0.7847 B( 9-C , 11-H ) : -0.0581 +B( 9-C , 12-H ) : 0.7871 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2073 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7893 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007541 + 1 C : -0.032766 + 2 C : -0.036417 + 3 C : 0.013999 + 4 C : -0.037763 + 5 H : 0.031632 + 6 H : 0.031308 + 7 H : 0.030411 + 8 C : -0.021892 + 9 C : -0.076245 + 10 H : 0.033084 + 11 H : 0.031648 + 12 H : 0.032933 + 13 C : -0.022866 + 14 H : 0.028682 + 15 C : -0.076320 + 16 H : 0.032500 + 17 H : 0.033564 + 18 C : -0.032615 + 19 H : 0.029583 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011063 s : 3.011063 + pz : 0.999554 p : 2.981396 + px : 1.000838 + py : 0.981003 + 1 C s : 3.006833 s : 3.006833 + pz : 1.005019 p : 3.025933 + px : 1.006980 + py : 1.013934 + 2 C s : 3.007042 s : 3.007042 + pz : 1.008676 p : 3.029375 + px : 1.010710 + py : 1.009989 + 3 C s : 3.012555 s : 3.012555 + pz : 0.994174 p : 2.973446 + px : 0.998435 + py : 0.980837 + 4 C s : 3.006617 s : 3.006617 + pz : 1.008356 p : 3.031146 + px : 1.010558 + py : 1.012232 + 5 H s : 0.968368 s : 0.968368 + 6 H s : 0.968692 s : 0.968692 + 7 H s : 0.969589 s : 0.969589 + 8 C s : 3.013379 s : 3.013379 + pz : 1.026558 p : 3.008513 + px : 0.989030 + py : 0.992926 + 9 C s : 3.008001 s : 3.008001 + pz : 1.029438 p : 3.068245 + px : 1.013519 + py : 1.025288 + 10 H s : 0.966916 s : 0.966916 + 11 H s : 0.968352 s : 0.968352 + 12 H s : 0.967067 s : 0.967067 + 13 C s : 3.013182 s : 3.013182 + pz : 1.006799 p : 3.009684 + px : 1.008722 + py : 0.994163 + 14 H s : 0.971318 s : 0.971318 + 15 C s : 3.007555 s : 3.007555 + pz : 1.019299 p : 3.068765 + px : 1.020802 + py : 1.028665 + 16 H s : 0.967500 s : 0.967500 + 17 H s : 0.966436 s : 0.966436 + 18 C s : 3.008854 s : 3.008854 + pz : 1.004176 p : 3.023761 + px : 1.006849 + py : 1.012735 + 19 H s : 0.970417 s : 0.970417 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4058 B( 0-C , 3-C ) : 0.1088 B( 0-C , 13-C ) : 1.0467 +B( 0-C , 18-C ) : 1.4012 B( 1-C , 2-C ) : 1.4564 B( 1-C , 4-C ) : 0.1093 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4152 B( 2-C , 6-H ) : 0.9792 +B( 2-C , 18-C ) : 0.1081 B( 3-C , 4-C ) : 1.4115 B( 3-C , 8-C ) : 1.0164 +B( 4-C , 7-H ) : 0.9793 B( 4-C , 18-C ) : 1.4606 B( 8-C , 9-C ) : 1.9869 +B( 8-C , 11-H ) : 0.9720 B( 9-C , 10-H ) : 0.9833 B( 9-C , 12-H ) : 0.9836 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9523 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04035 -11.03942 -11.03234 -11.03165 -11.02864 -11.02829 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 94.0 2.7 + 2 C s 0.0 0.0 0.0 0.0 3.3 0.1 + 3 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.5 6.2 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 2.0 90.8 + + 6 7 8 9 10 11 + -11.02766 -11.02760 -11.01821 -11.01694 -1.10605 -1.03082 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.6 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 3.0 0.0 0.0 0.0 12.0 1.9 + 1 C pz 0.0 0.0 0.0 0.0 0.5 0.2 + 1 C px 0.0 0.0 0.0 0.0 0.6 0.6 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.0 + 2 C s 87.0 9.5 0.0 0.0 12.0 1.8 + 2 C pz 0.0 0.0 0.0 0.0 0.5 0.2 + 2 C px 0.0 0.0 0.0 0.0 1.0 0.1 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.4 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 4 C s 7.9 85.2 0.0 0.0 12.0 1.8 + 4 C pz 0.0 0.0 0.0 0.0 0.6 0.2 + 4 C px 0.0 0.0 0.0 0.0 0.6 0.6 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.9 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 2.9 14.9 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.5 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.1 + 9 C s 0.0 0.0 99.7 0.0 0.7 8.3 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.9 + 9 C py 0.0 0.0 0.0 0.0 0.2 0.8 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.7 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.2 +13 C px 0.0 0.0 0.0 0.0 0.1 0.3 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 8.0 +15 C pz 0.0 0.0 0.0 0.0 0.0 0.4 +15 C px 0.0 0.0 0.0 0.0 0.0 0.3 +15 C py 0.0 0.0 0.0 0.0 0.2 1.0 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 1.9 5.1 0.0 0.0 12.0 1.7 +18 C pz 0.0 0.0 0.0 0.0 0.5 0.2 +18 C px 0.0 0.0 0.0 0.0 1.0 0.1 +18 C py 0.0 0.0 0.0 0.0 0.1 1.4 +19 H s 0.0 0.0 0.0 0.0 1.3 0.4 + + 12 13 14 15 16 17 + -0.98862 -0.95926 -0.92331 -0.79749 -0.77780 -0.72546 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 0.0 10.4 5.5 0.9 0.0 + 0 C pz 0.0 2.4 0.0 0.4 4.4 0.3 + 0 C px 0.0 3.7 0.0 1.3 6.8 0.1 + 0 C py 3.3 0.0 1.1 2.5 0.1 3.9 + 1 C s 0.9 17.2 3.7 3.3 6.3 0.1 + 1 C pz 0.0 0.1 0.3 0.6 0.0 0.0 + 1 C px 0.0 0.3 0.9 1.3 0.7 0.0 + 1 C py 0.6 1.6 1.0 0.6 6.9 0.0 + 2 C s 1.1 18.0 2.5 0.1 10.5 0.0 + 2 C pz 0.0 0.1 0.4 0.7 0.1 0.1 + 2 C px 0.1 0.0 0.2 0.2 0.5 0.3 + 2 C py 0.4 1.6 2.1 5.1 2.5 0.0 + 3 C s 0.0 0.0 10.3 6.1 0.2 0.2 + 3 C pz 0.0 2.4 0.1 0.1 5.1 0.1 + 3 C px 0.2 3.4 0.1 1.0 5.3 2.1 + 3 C py 3.2 0.3 0.9 1.7 1.8 3.8 + 4 C s 2.7 14.9 4.4 3.8 3.6 2.8 + 4 C pz 0.0 0.1 0.3 0.7 0.0 0.1 + 4 C 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+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.8 0.0 7.0 0.5 0.9 1.0 + 0 C pz 0.1 1.4 0.4 3.5 0.2 1.9 + 0 C px 0.2 2.6 0.0 6.4 0.3 3.5 + 0 C py 0.0 0.1 11.1 0.4 0.1 0.4 + 1 C s 5.5 12.4 0.5 0.3 0.5 8.9 + 1 C pz 0.0 0.1 1.6 4.6 0.6 0.2 + 1 C px 0.1 0.3 2.2 8.7 0.0 0.4 + 1 C py 3.4 0.0 0.2 0.9 19.9 0.7 + 2 C s 3.5 10.2 0.0 6.5 7.8 0.0 + 2 C pz 0.0 0.0 2.3 0.9 1.7 2.4 + 2 C px 0.4 0.0 4.1 1.6 4.7 1.2 + 2 C py 1.4 0.2 0.1 0.3 6.0 11.3 + 3 C s 4.9 0.1 5.1 0.0 0.5 0.9 + 3 C pz 0.0 1.7 0.1 1.2 2.7 1.9 + 3 C px 0.0 2.8 1.9 1.0 4.3 3.6 + 3 C py 0.0 0.3 9.3 1.1 0.5 2.6 + 4 C s 0.0 11.8 2.5 0.2 0.7 8.6 + 4 C pz 0.8 0.0 1.9 1.3 4.2 0.1 + 4 C px 2.2 0.3 2.8 0.4 6.0 0.7 + 4 C py 0.6 2.1 0.4 11.8 0.1 1.8 + 5 H s 5.3 6.3 0.9 2.6 4.0 2.1 + 6 H s 3.5 2.7 3.0 5.9 1.5 0.1 + 7 H s 0.8 1.9 0.1 6.5 2.8 1.2 + 8 C s 2.3 0.2 3.2 1.5 2.1 0.0 + 8 C pz 0.3 0.0 1.2 0.5 0.0 1.9 + 8 C px 0.0 0.6 0.1 0.0 0.3 1.1 + 8 C py 0.2 0.0 0.0 0.3 0.6 1.1 + 9 C s 0.0 0.1 0.0 0.0 0.3 0.0 + 9 C pz 0.2 0.0 1.3 1.4 1.6 1.0 + 9 C px 0.0 0.2 0.2 0.1 0.0 0.7 + 9 C py 0.0 0.7 1.6 0.4 0.1 4.4 +10 H s 0.0 0.0 1.2 0.9 0.3 2.0 +11 H s 1.4 0.0 2.6 1.3 0.6 2.0 +12 H s 0.0 0.7 1.6 0.5 0.0 2.7 +13 C s 11.3 0.7 2.5 3.2 0.5 5.1 +13 C pz 0.6 0.0 0.6 1.2 0.2 0.0 +13 C px 0.8 0.0 1.0 1.6 0.4 0.0 +13 C py 0.2 0.1 0.0 0.3 0.2 0.2 +14 H s 8.1 0.0 2.7 0.2 1.2 1.5 +15 C s 6.7 4.4 0.2 1.7 0.1 0.1 +15 C pz 0.0 0.7 0.7 0.1 0.1 1.4 +15 C px 0.0 0.3 2.1 0.0 0.2 1.6 +15 C py 0.1 4.7 3.0 7.8 0.2 0.7 +16 H s 3.6 3.5 1.4 1.1 0.1 1.3 +17 H s 2.9 7.0 4.0 2.1 0.3 0.0 +18 C s 9.2 12.8 2.7 4.5 1.1 0.1 +18 C pz 0.1 0.2 2.8 0.6 3.6 0.1 +18 C px 0.0 0.1 3.7 1.3 6.6 0.1 +18 C py 1.5 2.0 1.5 0.6 0.8 14.7 +19 H s 2.9 3.5 0.4 0.1 8.9 0.7 + + 54 55 56 57 58 59 + 0.94579 0.97725 1.02389 1.05458 1.13373 1.16331 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 8.3 0.3 0.7 0.1 0.3 1.9 + 0 C pz 0.0 0.8 0.1 0.4 7.2 0.3 + 0 C px 0.0 0.3 0.1 0.8 9.9 2.0 + 0 C py 0.1 7.7 0.2 0.3 1.2 11.2 + 1 C s 0.0 1.4 0.4 0.6 0.0 3.1 + 1 C pz 1.4 0.3 0.1 0.1 0.6 4.2 + 1 C px 2.9 0.4 0.5 0.0 2.9 5.3 + 1 C py 0.5 0.2 3.3 0.1 9.0 2.2 + 2 C s 0.0 0.1 0.0 0.7 0.2 2.6 + 2 C pz 1.3 0.2 0.9 0.3 0.3 3.5 + 2 C px 1.8 0.6 0.1 0.5 0.0 6.6 + 2 C py 1.0 1.6 6.0 2.1 9.3 0.4 + 3 C s 8.6 0.2 0.9 0.1 0.2 2.3 + 3 C pz 0.0 1.2 0.4 4.6 4.3 0.2 + 3 C px 0.1 3.0 2.9 1.8 6.2 0.1 + 3 C py 0.2 6.5 0.4 1.7 0.1 10.9 + 4 C s 0.3 0.9 0.3 0.3 0.1 2.7 + 4 C pz 1.0 0.8 0.0 0.0 2.2 2.5 + 4 C px 2.6 1.5 0.1 0.7 5.2 2.1 + 4 C py 4.9 0.0 5.6 3.0 3.2 5.2 + 5 H s 0.4 1.6 0.0 0.0 0.0 2.2 + 6 H s 0.9 1.0 0.0 0.0 0.1 1.9 + 7 H s 0.1 0.1 0.4 0.3 0.2 1.7 + 8 C s 0.0 0.1 6.2 4.5 0.3 0.3 + 8 C pz 4.5 2.5 9.1 12.8 1.1 0.0 + 8 C px 0.8 0.4 0.2 0.0 0.0 0.1 + 8 C py 5.2 8.6 5.4 7.7 0.0 2.1 + 9 C s 0.0 0.0 5.5 6.5 0.2 0.1 + 9 C pz 2.5 3.4 9.5 10.7 0.1 0.4 + 9 C px 0.6 0.5 0.0 0.2 0.0 0.0 + 9 C py 7.4 4.1 5.8 5.8 0.5 0.0 +10 H s 3.6 3.0 0.2 0.3 0.0 0.1 +11 H s 4.0 2.9 0.2 0.5 0.2 0.0 +12 H s 4.2 2.7 0.3 0.2 0.0 0.1 +13 C s 0.0 0.0 3.6 3.0 1.5 0.1 +13 C pz 0.9 2.0 2.0 2.9 3.4 0.2 +13 C px 2.7 5.5 1.3 2.3 3.9 0.0 +13 C py 4.0 6.7 7.5 7.3 2.0 4.6 +14 H s 2.2 4.8 0.0 0.1 1.1 0.0 +15 C s 0.0 0.0 3.7 4.0 2.5 0.3 +15 C pz 1.1 1.8 3.3 3.0 1.1 0.7 +15 C px 2.9 4.6 3.3 2.8 0.8 1.0 +15 C py 3.5 4.5 3.9 4.7 4.0 0.1 +16 H s 2.2 4.8 0.5 0.3 0.0 0.5 +17 H s 3.1 3.5 0.0 0.1 0.2 0.1 +18 C s 0.7 0.5 1.1 1.2 0.7 2.2 +18 C pz 0.9 0.7 0.0 0.0 2.8 2.2 +18 C px 0.4 0.9 0.2 0.0 2.2 4.9 +18 C py 5.9 0.2 3.6 0.3 8.2 2.8 +19 H s 0.1 0.3 0.1 0.1 0.1 1.9 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9992 6.0000 0.0008 3.9803 3.9803 -0.0000 + 1 C 6.0623 6.0000 -0.0623 3.9791 3.9791 0.0000 + 2 C 6.0652 6.0000 -0.0652 3.9783 3.9783 -0.0000 + 3 C 5.9945 6.0000 0.0055 3.9799 3.9799 0.0000 + 4 C 6.0666 6.0000 -0.0666 3.9787 3.9787 0.0000 + 5 H 0.9367 1.0000 0.0633 0.9960 0.9960 -0.0000 + 6 H 0.9363 1.0000 0.0637 0.9959 0.9959 0.0000 + 7 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 8 C 6.0570 6.0000 -0.0570 3.9762 3.9762 -0.0000 + 9 C 6.1324 6.0000 -0.1324 3.9746 3.9746 -0.0000 + 10 H 0.9364 1.0000 0.0636 0.9960 0.9960 -0.0000 + 11 H 0.9361 1.0000 0.0639 0.9959 0.9959 -0.0000 + 12 H 0.9365 1.0000 0.0635 0.9960 0.9960 0.0000 + 13 C 6.0568 6.0000 -0.0568 3.9764 3.9764 -0.0000 + 14 H 0.9395 1.0000 0.0605 0.9963 0.9963 -0.0000 + 15 C 6.1323 6.0000 -0.1323 3.9753 3.9753 -0.0000 + 16 H 0.9380 1.0000 0.0620 0.9962 0.9962 -0.0000 + 17 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 18 C 6.0618 6.0000 -0.0618 3.9785 3.9785 -0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3973 B( 0-C , 3-C ) : 0.1090 B( 0-C , 13-C ) : 1.0331 +B( 0-C , 18-C ) : 1.3924 B( 1-C , 2-C ) : 1.4475 B( 1-C , 4-C ) : 0.1090 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.4066 B( 2-C , 6-H ) : 0.9708 +B( 2-C , 18-C ) : 0.1079 B( 3-C , 4-C ) : 1.4030 B( 3-C , 8-C ) : 1.0031 +B( 4-C , 7-H ) : 0.9710 B( 4-C , 18-C ) : 1.4518 B( 8-C , 9-C ) : 1.9793 +B( 8-C , 11-H ) : 0.9638 B( 9-C , 10-H ) : 0.9753 B( 9-C , 12-H ) : 0.9755 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9448 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.444 sec +Sum of individual times .... 2.266 sec ( 92.7%) + +Fock matrix formation .... 2.255 sec ( 92.3%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773037276795 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.003.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.003.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.030926, 0.010302 -0.117878) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.33593 0.14462 -1.30515 +Nuclear contribution : -0.33520 -0.11166 1.27766 + ----------------------------------------- +Total Dipole Moment : 0.00073 0.03296 -0.02749 + ----------------------------------------- +Magnitude (a.u.) : 0.04292 +Magnitude (Debye) : 0.10911 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146302 0.023581 0.020827 +Rotational constants in MHz : 4386.010635 706.928237 624.379397 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.032216 -0.022819 -0.016852 +x,y,z [Debye]: 0.081886 -0.058001 -0.042834 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 4 * + * * + * Dihedral ( 9, 8, 3, 2) : 98.18181818 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0335460022 RMS(Int)= 0.4814082911 + Iter 1: RMS(Cart)= 0.0335460022 RMS(Int)= 0.3921237178 + Iter 2: RMS(Cart)= 0.0335460022 RMS(Int)= 0.3039259831 + Iter 3: RMS(Cart)= 0.0335460022 RMS(Int)= 0.2173385335 + Iter 4: RMS(Cart)= 0.0335460022 RMS(Int)= 0.1328088292 + Iter 5: RMS(Cart)= 0.0222760264 RMS(Int)= 0.0779950921 + Iter 6: RMS(Cart)= 0.0130821177 RMS(Int)= 0.0463368436 + Iter 7: RMS(Cart)= 0.0077720793 RMS(Int)= 0.0277229399 + Iter 8: RMS(Cart)= 0.0046499690 RMS(Int)= 0.0166570443 + Iter 9: RMS(Cart)= 0.0027938862 RMS(Int)= 0.0100339300 + Iter 10: RMS(Cart)= 0.0016829912 RMS(Int)= 0.0060536487 + Iter 11: RMS(Cart)= 0.0010153786 RMS(Int)= 0.0036556951 + Iter 12: RMS(Cart)= 0.0006131698 RMS(Int)= 0.0022088613 + Iter 13: RMS(Cart)= 0.0003704923 RMS(Int)= 0.0013351052 + Iter 14: RMS(Cart)= 0.0002239372 RMS(Int)= 0.0008071464 + Iter 15: RMS(Cart)= 0.0001353827 RMS(Int)= 0.0004880265 + Iter 16: RMS(Cart)= 0.0000818567 RMS(Int)= 0.0002950988 + Iter 17: RMS(Cart)= 0.0000494969 RMS(Int)= 0.0001784478 + Iter 18: RMS(Cart)= 0.0000299311 RMS(Int)= 0.0001079113 + Iter 19: RMS(Cart)= 0.0000181000 RMS(Int)= 0.0000652575 + Iter 20: RMS(Cart)= 0.0000109456 RMS(Int)= 0.0000394637 + Iter 21: RMS(Cart)= 0.0000066192 RMS(Int)= 0.0000238653 + Iter 22: RMS(Cart)= 0.0000040029 RMS(Int)= 0.0000144324 + Iter 23: RMS(Cart)= 0.0000024208 RMS(Int)= 0.0000087279 + Iter 24: RMS(Cart)= 0.0000014639 RMS(Int)= 0.0000052782 + Iter 25: RMS(Cart)= 0.0000008853 RMS(Int)= 0.0000031920 + Iter 26: RMS(Cart)= 0.0000005354 RMS(Int)= 0.0000019303 + Iter 27: RMS(Cart)= 0.0000003238 RMS(Int)= 0.0000011674 + Iter 28: RMS(Cart)= 0.0000001958 RMS(Int)= 0.0000007060 + Iter 29: RMS(Cart)= 0.0000001184 RMS(Int)= 0.0000004269 + Iter 30: RMS(Cart)= 0.0000000716 RMS(Int)= 0.0000002582 + Iter 31: RMS(Cart)= 0.0000000433 RMS(Int)= 0.0000001561 + Iter 32: RMS(Cart)= 0.0000000262 RMS(Int)= 0.0000000944 +CONVERGED +Small eigenvalue found = 1.772e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3974 0.614197 + 2. B(C 2,C 1) 1.3847 0.639008 + 3. B(C 3,C 2) 1.4006 0.619108 + 4. B(C 4,C 3) 1.3950 0.617119 + 5. B(H 5,C 1) 1.0850 0.371599 + 6. B(H 6,C 2) 1.0873 0.370046 + 7. B(H 7,C 4) 1.0835 0.369966 + 8. B(C 8,C 3) 1.5148 0.406252 + 9. B(C 9,C 8) 1.3751 0.836767 + 10. B(H 10,C 9) 1.1260 0.371228 + 11. B(H 11,C 8) 1.0971 0.365497 + 12. B(H 12,C 9) 1.0859 0.371481 + 13. B(C 13,C 0) 1.4976 0.422157 + 14. B(H 14,C 13) 1.0870 0.367534 + 15. B(C 15,C 13) 1.3158 0.827640 + 16. B(H 16,C 15) 1.0830 0.373047 + 17. B(H 17,C 15) 1.0818 0.372059 + 18. B(C 18,C 0) 1.3976 0.611110 + 19. B(C 18,C 4) 1.3835 0.641981 + 20. B(H 19,C 18) 1.0841 0.369930 + 21. A(C 13,C 0,C 18) 119.1144 0.404285 + 22. A(C 1,C 0,C 18) 117.9684 0.432209 + 23. A(C 1,C 0,C 13) 122.9045 0.404644 + 24. A(C 0,C 1,C 2) 120.8562 0.435694 + 25. A(C 0,C 1,H 5) 120.1647 0.354228 + 26. A(C 2,C 1,H 5) 118.9721 0.356616 + 27. A(C 1,C 2,H 6) 119.3913 0.356363 + 28. A(C 1,C 2,C 3) 120.9533 0.436319 + 29. A(C 3,C 2,H 6) 119.6489 0.354455 + 30. A(C 2,C 3,C 8) 120.3056 0.402477 + 31. A(C 4,C 3,C 8) 120.2965 0.402249 + 32. A(C 2,C 3,C 4) 117.8853 0.433590 + 33. A(C 3,C 4,H 7) 119.5510 0.354249 + 34. A(H 7,C 4,C 18) 119.5954 0.356630 + 35. A(C 3,C 4,C 18) 120.8449 0.436431 + 36. A(C 3,C 8,C 9) 120.9262 0.424598 + 37. A(C 3,C 8,H 11) 116.1898 0.329637 + 38. A(C 9,C 8,H 11) 119.6789 0.372393 + 39. A(H 10,C 9,H 12) 114.0402 0.293671 + 40. A(C 8,C 9,H 10) 124.7243 0.373392 + 41. A(C 8,C 9,H 12) 121.2333 0.373436 + 42. A(C 0,C 13,H 14) 114.1176 0.332043 + 43. A(C 0,C 13,C 15) 126.8365 0.426689 + 44. A(H 14,C 13,C 15) 119.0459 0.372046 + 45. A(C 13,C 15,H 16) 123.2168 0.373001 + 46. A(C 13,C 15,H 17) 121.2035 0.372831 + 47. A(H 16,C 15,H 17) 115.5797 0.293970 + 48. A(C 0,C 18,C 4) 121.1422 0.435663 + 49. A(C 0,C 18,H 19) 119.3419 0.353656 + 50. A(C 4,C 18,H 19) 119.5091 0.356625 + 51. D(C 2,C 1,C 0,C 13) -179.9444 0.026074 + 52. D(C 2,C 1,C 0,C 18) -1.2535 0.026074 + 53. D(H 5,C 1,C 0,C 13) -0.9132 0.026074 + 54. D(H 5,C 1,C 0,C 18) 177.7776 0.026074 + 55. D(C 3,C 2,C 1,H 5) 178.3621 0.028364 + 56. D(C 3,C 2,C 1,C 0) -2.5954 0.028364 + 57. D(H 6,C 2,C 1,H 5) -0.7004 0.028364 + 58. D(H 6,C 2,C 1,C 0) 178.3422 0.028364 + 59. D(C 4,C 3,C 2,H 6) -174.4196 0.026518 + 60. D(C 4,C 3,C 2,C 1) 6.5203 0.026518 + 61. D(C 8,C 3,C 2,H 6) -8.4040 0.026518 + 62. D(C 8,C 3,C 2,C 1) 172.5359 0.026518 + 63. D(H 7,C 4,C 3,C 2) 174.3436 0.026338 + 64. D(H 7,C 4,C 3,C 8) 8.3267 0.026338 + 65. D(C 18,C 4,C 3,C 2) -6.7361 0.026338 + 66. D(C 18,C 4,C 3,C 8) -172.7530 0.026338 + 67. D(C 9,C 8,C 3,C 2) 98.1818 0.011329 C + 68. D(C 9,C 8,C 3,C 4) -96.1410 0.011329 + 69. D(H 11,C 8,C 3,C 2) -102.1161 0.011329 + 70. D(H 11,C 8,C 3,C 4) 63.5612 0.011329 + 71. D(H 10,C 9,C 8,C 3) -10.7751 0.051104 + 72. D(H 10,C 9,C 8,H 11) -169.7799 0.051104 + 73. D(H 12,C 9,C 8,C 3) 169.7977 0.051104 + 74. D(H 12,C 9,C 8,H 11) 10.7928 0.051104 + 75. D(H 14,C 13,C 0,C 1) 178.8255 0.012192 + 76. D(H 14,C 13,C 0,C 18) 0.1489 0.012192 + 77. D(C 15,C 13,C 0,C 1) -1.2354 0.012192 + 78. D(C 15,C 13,C 0,C 18) -179.9119 0.012192 + 79. D(H 16,C 15,C 13,C 0) 0.0110 0.049870 + 80. D(H 16,C 15,C 13,H 14) 179.9475 0.049870 + 81. D(H 17,C 15,C 13,C 0) -179.9776 0.049870 + 82. D(H 17,C 15,C 13,H 14) -0.0410 0.049870 + 83. D(C 4,C 18,C 0,C 1) 1.0339 0.025798 + 84. D(H 19,C 18,C 4,C 3) -177.9051 0.028647 + 85. D(H 19,C 18,C 0,C 1) -178.0085 0.025798 + 86. D(H 19,C 18,C 0,C 13) 0.7334 0.025798 + 87. D(C 0,C 18,C 4,C 3) 3.0541 0.028647 + 88. D(C 4,C 18,C 0,C 13) 179.7758 0.025798 + 89. D(C 0,C 18,C 4,H 7) -178.0261 0.028647 + 90. D(H 19,C 18,C 4,H 7) 1.0146 0.028647 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.340409 -1.370610 -0.180711 + C -0.781356 -0.900516 0.507256 + C -1.093915 0.448367 0.518387 + C -0.266090 1.384872 -0.113455 + C 0.803636 0.905013 -0.869389 + H -1.431053 -1.594868 1.029728 + H -1.987439 0.784817 1.038685 + H 1.405687 1.598834 -1.444041 + C -0.703415 2.829752 -0.239261 + C -0.257334 3.782792 0.646001 + H 0.297912 3.561897 1.600313 + H -1.084680 3.136490 -1.221141 + H -0.431056 4.840103 0.469888 + C 0.720407 -2.818567 -0.224187 + H 1.607356 -3.027384 -0.816819 + C 0.099318 -3.815327 0.369228 + H -0.788417 -3.684373 0.975592 + H 0.455494 -4.832554 0.276126 + C 1.118975 -0.442038 -0.877063 + H 1.975561 -0.786701 -1.445135 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.643280 -2.590077 -0.341494 + 1 C 6.0000 0 12.011 -1.476550 -1.701728 0.958574 + 2 C 6.0000 0 12.011 -2.067199 0.847290 0.979609 + 3 C 6.0000 0 12.011 -0.502836 2.617030 -0.214400 + 4 C 6.0000 0 12.011 1.518652 1.710227 -1.642908 + 5 H 1.0000 0 1.008 -2.704298 -3.013864 1.945903 + 6 H 1.0000 0 1.008 -3.755715 1.483090 1.962830 + 7 H 1.0000 0 1.008 2.656364 3.021359 -2.728842 + 8 C 6.0000 0 12.011 -1.329262 5.347456 -0.452138 + 9 C 6.0000 0 12.011 -0.486291 7.148440 1.220766 + 10 H 1.0000 0 1.008 0.562972 6.731010 3.024153 + 11 H 1.0000 0 1.008 -2.049748 5.927107 -2.307622 + 12 H 1.0000 0 1.008 -0.814578 9.146470 0.887960 + 13 C 6.0000 0 12.011 1.361372 -5.326320 -0.423652 + 14 H 1.0000 0 1.008 3.037463 -5.720927 -1.543564 + 15 C 6.0000 0 12.011 0.187684 -7.209922 0.697739 + 16 H 1.0000 0 1.008 -1.489892 -6.962456 1.843601 + 17 H 1.0000 0 1.008 0.860759 -9.132204 0.521803 + 18 C 6.0000 0 12.011 2.114555 -0.835330 -1.657409 + 19 H 1.0000 0 1.008 3.733268 -1.486649 -2.730909 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394657513264 0.00000000 0.00000000 + C 2 1 0 1.383877575886 120.90228690 0.00000000 + C 3 2 1 1.392489845437 120.93043156 359.69385399 + C 4 3 2 1.393365443811 118.35863382 1.12509676 + H 2 1 3 1.081443758362 120.02961059 179.78054071 + H 3 2 1 1.082583286195 119.59515335 179.87825466 + H 5 4 3 1.082642540219 119.64296024 178.97016949 + C 4 3 2 1.507173315948 121.22443891 178.71956655 + C 9 4 3 1.310482065747 124.44609808 65.45455058 + H 10 9 4 1.081715473402 122.22085418 357.84141510 + H 9 4 3 1.085950265118 115.58656371 241.96738851 + H 10 9 4 1.081530218534 121.88383452 178.39047846 + C 1 2 3 1.496719541208 122.92686719 179.93703155 + H 14 1 2 1.084437887127 114.15242079 179.36498694 + C 14 1 2 1.313467375172 126.89762451 359.30413860 + H 16 14 1 1.080384992000 123.12741073 0.00000000 + H 16 14 1 1.081106416859 121.27572308 180.02243286 + C 5 4 3 1.382614227458 120.66398048 358.65625866 + H 19 5 4 1.082669105471 119.52889362 180.53836868 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635520750684 0.00000000 0.00000000 + C 2 1 0 2.615149621300 120.90228690 0.00000000 + C 3 2 1 2.631424452143 120.93043156 359.69385399 + C 4 3 2 2.633079093273 118.35863382 1.12509676 + H 2 1 3 2.043632532542 120.02961059 179.78054071 + H 3 2 1 2.045785928070 119.59515335 179.87825466 + H 5 4 3 2.045897901946 119.64296024 178.97016949 + C 4 3 2 2.848144803497 121.22443891 178.71956655 + C 9 4 3 2.476452207678 124.44609808 65.45455058 + H 10 9 4 2.044145999555 122.22085418 357.84141510 + H 9 4 3 2.052148596133 115.58656371 241.96738851 + H 10 9 4 2.043795918590 121.88383452 178.39047846 + C 1 2 3 2.828390032171 122.92686719 179.93703155 + H 14 1 2 2.049290615918 114.15242079 179.36498694 + C 14 1 2 2.482093624916 126.89762451 359.30413860 + H 16 14 1 2.041631754079 123.12741073 0.00000000 + H 16 14 1 2.042995049488 121.27572308 180.02243286 + C 5 4 3 2.612762238759 120.66398048 358.65625866 + H 19 5 4 2.045948102997 119.52889362 180.53836868 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 449.5724998221 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.699e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.668468797922 Eh + Energy Change : -379.668468797922 Eh + MAX-DP : 0.037139424478 + RMS-DP : 0.001959873539 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.685931507729 Eh + Energy Change : -0.017462709808 Eh + MAX-DP : 0.035498700144 + RMS-DP : 0.001876734471 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.701320508914 Eh + Energy Change : -0.015389001185 Eh + MAX-DP : 0.098091073859 + RMS-DP : 0.005184740535 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.092698225830 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.764570880089 Eh + Energy Change : -0.063250371176 Eh + MAX-DP : 0.050513123865 + RMS-DP : 0.002290710828 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.037822406458 + DIIS coefficients: + -0.55795 1.55795 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.755455960820 Eh + Energy Change : 0.009114919270 Eh + MAX-DP : 0.013531386700 + RMS-DP : 0.000635132931 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.010741427997 + DIIS coefficients: + -0.02768 -0.27201 1.29969 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.754098488113 Eh + Energy Change : 0.001357472707 Eh + MAX-DP : 0.004635701504 + RMS-DP : 0.000309586244 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.003916352279 + DIIS coefficients: + 0.02843 -0.03553 -0.61053 1.61763 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.755713317734 Eh + Energy Change : -0.001614829621 Eh + MAX-DP : 0.003338314712 + RMS-DP : 0.000163249434 + Orbital gradient : 0.001653544176 + Orbital Rotation : 0.001653544176 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.756187082549 Eh + Energy Change : -0.000473764815 Eh + MAX-DP : 0.000663568704 + RMS-DP : 0.000039818145 + Orbital gradient : 0.000291454698 + Orbital Rotation : 0.000515450840 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.756189198765 Eh + Energy Change : -0.000002116216 Eh + MAX-DP : 0.000890220056 + RMS-DP : 0.000040817178 + Orbital gradient : 0.000149134556 + Orbital Rotation : 0.000452333889 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.756189934723 Eh + Energy Change : -0.000000735958 Eh + MAX-DP : 0.000127674871 + RMS-DP : 0.000005724520 + Orbital gradient : 0.000036074694 + Orbital Rotation : 0.000053868550 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.756189953962 Eh + Energy Change : -0.000000019239 Eh + MAX-DP : 0.000043521149 + RMS-DP : 0.000001994241 + Orbital gradient : 0.000024076816 + Orbital Rotation : 0.000022763628 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.756189958948 Eh + Energy Change : -0.000000004987 Eh + MAX-DP : 0.000011628686 + RMS-DP : 0.000000678425 + Orbital gradient : 0.000003149704 + Orbital Rotation : 0.000007014231 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.75618996 Eh -10333.69128 eV + +Components: +Nuclear Repulsion : 449.57249982 Eh 12233.48966 eV +Electronic Energy : -829.32868978 Eh -22567.18094 eV +One Electron Energy: -1407.31627713 Eh -38295.02278 eV +Two Electron Energy: 577.98758735 Eh 15727.84184 eV + +Virial components: +Potential Energy : -756.37897658 Eh -20582.11833 eV +Kinetic Energy : 376.62278662 Eh 10248.42704 eV +Virial Ratio : 2.00831974 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4010e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5976e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9481e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 9.5851e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8924e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.038837 -300.3820 + 1 2.0000 -11.038600 -300.3756 + 2 2.0000 -11.031253 -300.1756 + 3 2.0000 -11.028928 -300.1124 + 4 2.0000 -11.027595 -300.0761 + 5 2.0000 -11.027371 -300.0700 + 6 2.0000 -11.027088 -300.0623 + 7 2.0000 -11.026347 -300.0421 + 8 2.0000 -11.019055 -299.8437 + 9 2.0000 -11.016546 -299.7755 + 10 2.0000 -1.102946 -30.0127 + 11 2.0000 -1.023892 -27.8615 + 12 2.0000 -0.976425 -26.5699 + 13 2.0000 -0.957492 -26.0547 + 14 2.0000 -0.914838 -24.8940 + 15 2.0000 -0.795617 -21.6498 + 16 2.0000 -0.772697 -21.0262 + 17 2.0000 -0.724659 -19.7190 + 18 2.0000 -0.707897 -19.2629 + 19 2.0000 -0.635110 -17.2822 + 20 2.0000 -0.597439 -16.2571 + 21 2.0000 -0.581736 -15.8298 + 22 2.0000 -0.566598 -15.4179 + 23 2.0000 -0.544616 -14.8198 + 24 2.0000 -0.530765 -14.4429 + 25 2.0000 -0.521896 -14.2015 + 26 2.0000 -0.495311 -13.4781 + 27 2.0000 -0.460961 -12.5434 + 28 2.0000 -0.452013 -12.2999 + 29 2.0000 -0.427011 -11.6196 + 30 2.0000 -0.411585 -11.1998 + 31 2.0000 -0.356232 -9.6936 + 32 2.0000 -0.304032 -8.2731 + 33 2.0000 -0.283081 -7.7030 + 34 2.0000 -0.244076 -6.6417 + 35 0.0000 0.225912 6.1474 + 36 0.0000 0.272785 7.4229 + 37 0.0000 0.296284 8.0623 + 38 0.0000 0.365149 9.9362 + 39 0.0000 0.517580 14.0841 + 40 0.0000 0.564613 15.3639 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0.080708 -0.071294 -0.052802 -0.021868 0.043918 -0.273608 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000839 + 1 C : -0.062719 + 2 C : -0.063506 + 3 C : 0.003879 + 4 C : -0.066902 + 5 H : 0.062318 + 6 H : 0.061942 + 7 H : 0.062085 + 8 C : -0.058305 + 9 C : -0.114880 + 10 H : 0.057163 + 11 H : 0.064663 + 12 H : 0.057438 + 13 C : -0.056378 + 14 H : 0.059964 + 15 C : -0.131721 + 16 H : 0.061648 + 17 H : 0.063718 + 18 C : -0.062200 + 19 H : 0.060955 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.116545 s : 3.116545 + pz : 0.981033 p : 2.882616 + px : 0.965729 + py : 0.935854 + 1 C s : 3.126542 s : 3.126542 + pz : 0.991212 p : 2.936178 + px : 0.976214 + py : 0.968751 + 2 C s : 3.128993 s : 3.128993 + pz : 1.003942 p : 2.934513 + px : 0.977308 + py : 0.953263 + 3 C s : 3.124974 s : 3.124974 + pz : 0.973442 p : 2.871148 + px : 0.961372 + py : 0.936333 + 4 C s : 3.125914 s : 3.125914 + pz : 0.985930 p : 2.940988 + px : 0.988572 + py : 0.966487 + 5 H s : 0.937682 s : 0.937682 + 6 H s : 0.938058 s : 0.938058 + 7 H s : 0.937915 s : 0.937915 + 8 C s : 3.160530 s : 3.160530 + pz : 0.980474 p : 2.897775 + px : 0.984478 + py : 0.932823 + 9 C s : 3.170748 s : 3.170748 + pz : 0.993967 p : 2.944133 + px : 0.976515 + py : 0.973650 + 10 H s : 0.942837 s : 0.942837 + 11 H s : 0.935337 s : 0.935337 + 12 H s : 0.942562 s : 0.942562 + 13 C s : 3.133409 s : 3.133409 + pz : 0.991163 p : 2.922969 + px : 0.986555 + py : 0.945251 + 14 H s : 0.940036 s : 0.940036 + 15 C s : 3.141861 s : 3.141861 + pz : 1.003533 p : 2.989860 + px : 0.997969 + py : 0.988357 + 16 H s : 0.938352 s : 0.938352 + 17 H s : 0.936282 s : 0.936282 + 18 C s : 3.127476 s : 3.127476 + pz : 0.991155 p : 2.934724 + px : 0.984312 + py : 0.959257 + 19 H s : 0.939045 s : 0.939045 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0033 B( 0-C , 2-C ) : -0.0585 B( 0-C , 4-C ) : -0.0586 +B( 0-C , 5-H ) : -0.0505 B( 0-C , 13-C ) : 0.8075 B( 0-C , 14-H ) : -0.0527 +B( 0-C , 18-C ) : 1.0074 B( 0-C , 19-H ) : -0.0522 B( 1-C , 2-C ) : 1.0266 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7879 B( 1-C , 6-H ) : -0.0525 +B( 1-C , 18-C ) : -0.0660 B( 2-C , 3-C ) : 0.9977 B( 2-C , 4-C ) : -0.0670 +B( 2-C , 5-H ) : -0.0528 B( 2-C , 6-H ) : 0.7876 B( 2-C , 8-C ) : -0.0557 +B( 3-C , 4-C ) : 1.0056 B( 3-C , 6-H ) : -0.0517 B( 3-C , 7-H ) : -0.0526 +B( 3-C , 8-C ) : 0.7763 B( 3-C , 9-C ) : -0.0543 B( 3-C , 18-C ) : -0.0589 +B( 4-C , 7-H ) : 0.7884 B( 4-C , 8-C ) : -0.0534 B( 4-C , 18-C ) : 1.0260 +B( 4-C , 19-H ) : -0.0522 B( 7-H , 18-C ) : -0.0521 B( 8-C , 9-C ) : 1.1570 +B( 8-C , 11-H ) : 0.7722 B( 9-C , 10-H ) : 0.7645 B( 9-C , 11-H ) : -0.0515 +B( 9-C , 12-H ) : 0.7777 B( 13-C , 14-H ) : 0.7846 B( 13-C , 15-C ) : 1.2054 +B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0591 B( 14-H , 15-C ) : -0.0584 +B( 15-C , 16-H ) : 0.7836 B( 15-C , 17-H ) : 0.7882 B( 18-C , 19-H ) : 0.7886 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007660 + 1 C : -0.033470 + 2 C : -0.034721 + 3 C : 0.012410 + 4 C : -0.037989 + 5 H : 0.030962 + 6 H : 0.030075 + 7 H : 0.030137 + 8 C : -0.026756 + 9 C : -0.059328 + 10 H : 0.029351 + 11 H : 0.032930 + 12 H : 0.027266 + 13 C : -0.022605 + 14 H : 0.028388 + 15 C : -0.075930 + 16 H : 0.032335 + 17 H : 0.033232 + 18 C : -0.033334 + 19 H : 0.029386 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.012701 s : 3.012701 + pz : 0.998067 p : 2.979639 + px : 1.000973 + py : 0.980599 + 1 C s : 3.008787 s : 3.008787 + pz : 1.003573 p : 3.024682 + px : 1.007149 + py : 1.013960 + 2 C s : 3.011331 s : 3.011331 + pz : 1.013902 p : 3.023391 + px : 1.002619 + py : 1.006870 + 3 C s : 3.019760 s : 3.019760 + pz : 0.991873 p : 2.967830 + px : 0.995762 + py : 0.980195 + 4 C s : 3.008060 s : 3.008060 + pz : 1.002236 p : 3.029929 + px : 1.016078 + py : 1.011615 + 5 H s : 0.969038 s : 0.969038 + 6 H s : 0.969925 s : 0.969925 + 7 H s : 0.969863 s : 0.969863 + 8 C s : 3.042749 s : 3.042749 + pz : 1.006933 p : 2.984006 + px : 0.994992 + py : 0.982081 + 9 C s : 3.040961 s : 3.040961 + pz : 1.019374 p : 3.018367 + px : 0.987746 + py : 1.011247 + 10 H s : 0.970649 s : 0.970649 + 11 H s : 0.967070 s : 0.967070 + 12 H s : 0.972734 s : 0.972734 + 13 C s : 3.014804 s : 3.014804 + pz : 1.003832 p : 3.007802 + px : 1.008898 + py : 0.995072 + 14 H s : 0.971612 s : 0.971612 + 15 C s : 3.009033 s : 3.009033 + pz : 1.017961 p : 3.066897 + px : 1.020585 + py : 1.028351 + 16 H s : 0.967665 s : 0.967665 + 17 H s : 0.966768 s : 0.966768 + 18 C s : 3.009755 s : 3.009755 + pz : 1.004743 p : 3.023579 + px : 1.006876 + py : 1.011960 + 19 H s : 0.970614 s : 0.970614 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4014 B( 0-C , 3-C ) : 0.1110 B( 0-C , 13-C ) : 1.0471 +B( 0-C , 18-C ) : 1.4048 B( 1-C , 2-C ) : 1.4623 B( 1-C , 4-C ) : 0.1082 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4105 B( 2-C , 6-H ) : 0.9796 +B( 2-C , 18-C ) : 0.1086 B( 3-C , 4-C ) : 1.4179 B( 3-C , 8-C ) : 1.0115 +B( 4-C , 7-H ) : 0.9792 B( 4-C , 18-C ) : 1.4560 B( 8-C , 9-C ) : 1.9864 +B( 8-C , 11-H ) : 0.9726 B( 9-C , 10-H ) : 0.9860 B( 9-C , 12-H ) : 0.9865 +B( 13-C , 14-H ) : 0.9760 B( 13-C , 15-C ) : 1.9519 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9841 B( 18-C , 19-H ) : 0.9783 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03884 -11.03860 -11.03125 -11.02893 -11.02759 -11.02737 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 97.6 2.2 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 6.4 89.9 + 2 C s 0.0 0.0 0.0 0.0 0.6 2.2 + 3 C s 2.2 97.6 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 14.1 0.0 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 78.7 7.8 + + 6 7 8 9 10 11 + -11.02709 -11.02635 -11.01906 -11.01655 -1.10295 -1.02389 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.9 11.5 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.9 2.6 0.0 0.0 12.2 1.4 + 1 C pz 0.0 0.0 0.0 0.0 0.4 0.2 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.7 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.2 + 2 C s 0.0 97.1 0.0 0.0 11.7 2.6 + 2 C pz 0.0 0.0 0.0 0.0 0.4 0.2 + 2 C px 0.0 0.0 0.0 0.0 1.1 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.3 + 3 C s 0.0 0.0 0.0 0.0 13.8 12.8 + 3 C py 0.0 0.0 0.0 0.0 1.0 0.1 + 4 C s 85.6 0.1 0.0 0.0 12.1 3.1 + 4 C pz 0.0 0.0 0.0 0.0 0.5 0.3 + 4 C px 0.0 0.0 0.0 0.0 0.6 0.8 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.7 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 8 C s 0.0 0.0 0.1 0.0 2.3 10.1 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 8 C px 0.0 0.0 0.0 0.0 0.1 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.2 + 9 C s 0.0 0.0 99.8 0.0 0.5 4.3 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.4 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.5 +10 H s 0.0 0.0 0.0 0.0 0.1 0.6 +11 H s 0.0 0.0 0.0 0.0 0.3 1.5 +12 H s 0.0 0.0 0.0 0.0 0.0 0.6 +13 C s 0.0 0.0 0.0 0.1 3.2 18.5 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.2 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.9 +15 C s 0.0 0.0 0.0 99.8 0.8 10.7 +15 C pz 0.0 0.0 0.0 0.0 0.0 0.4 +15 C px 0.0 0.0 0.0 0.0 0.0 0.4 +15 C py 0.0 0.0 0.0 0.0 0.2 1.4 +16 H s 0.0 0.0 0.0 0.0 0.1 1.7 +17 H s 0.0 0.0 0.0 0.0 0.1 1.5 +18 C s 13.3 0.1 0.0 0.0 12.5 1.0 +18 C pz 0.0 0.0 0.0 0.0 0.5 0.2 +18 C px 0.0 0.0 0.0 0.0 1.1 0.1 +18 C py 0.0 0.0 0.0 0.0 0.1 1.9 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97643 -0.95749 -0.91484 -0.79562 -0.77270 -0.72466 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.4 0.0 9.8 4.9 1.3 0.0 + 0 C pz 0.0 2.0 0.0 0.5 3.7 0.1 + 0 C px 0.0 4.0 0.0 1.9 7.0 0.0 + 0 C py 3.3 0.1 0.7 2.2 0.4 4.2 + 1 C s 1.7 17.3 3.1 4.1 5.3 0.1 + 1 C pz 0.0 0.1 0.3 0.5 0.1 0.0 + 1 C px 0.0 0.4 1.0 1.2 1.1 0.0 + 1 C py 0.2 1.5 1.1 0.3 7.2 0.1 + 2 C s 0.3 18.1 2.7 0.0 10.8 0.1 + 2 C pz 0.0 0.0 0.2 0.4 0.2 0.0 + 2 C px 0.0 0.0 0.2 0.2 0.7 0.2 + 2 C py 0.9 1.7 1.8 5.9 1.6 0.0 + 3 C s 1.5 0.0 8.1 5.9 0.5 0.1 + 3 C pz 0.0 2.0 0.1 0.1 4.3 0.0 + 3 C px 0.3 3.6 0.1 1.7 5.4 2.3 + 3 C py 3.1 0.4 1.7 1.0 1.9 3.5 + 4 C s 1.1 14.8 4.8 4.1 3.5 2.5 + 4 C pz 0.0 0.1 0.3 0.6 0.0 0.1 + 4 C px 0.1 0.4 0.8 2.0 0.7 0.2 + 4 C py 1.3 1.1 0.9 1.1 5.5 1.6 + 5 H s 0.1 3.7 0.6 2.5 3.4 0.1 + 6 H s 0.0 3.8 0.5 0.0 6.7 0.0 + 7 H s 0.1 3.2 1.0 2.0 2.6 1.3 + 8 C s 18.2 0.1 4.8 1.7 0.8 8.8 + 8 C pz 0.5 0.0 0.7 0.7 1.0 2.4 + 8 C px 0.3 0.1 0.0 0.1 0.1 0.6 + 8 C py 0.4 0.0 4.5 4.7 0.5 0.4 + 9 C s 14.8 0.1 14.7 6.8 1.7 6.7 + 9 C pz 0.8 0.0 0.4 0.1 0.2 2.7 + 9 C px 0.2 0.0 0.1 0.0 0.0 0.7 + 9 C py 0.9 0.0 0.1 0.8 0.2 2.6 +10 H s 2.2 0.0 2.5 2.3 0.8 5.5 +11 H s 3.2 0.0 1.0 0.7 0.7 6.9 +12 H s 2.5 0.0 3.5 3.5 0.9 5.1 +13 C s 11.7 0.2 1.6 3.4 0.2 6.7 +13 C pz 0.4 0.0 0.3 0.9 0.3 0.7 +13 C px 0.3 0.1 0.1 0.7 0.9 1.1 +13 C py 1.9 0.0 5.1 5.4 0.4 0.6 +14 H s 2.0 0.1 0.3 2.1 0.9 4.8 +15 C s 14.0 0.0 9.5 6.8 0.1 5.4 +15 C pz 0.3 0.0 0.1 0.2 0.1 1.4 +15 C px 0.4 0.0 0.2 0.3 0.2 1.7 +15 C py 0.8 0.0 0.0 0.8 0.2 2.9 +16 H s 2.3 0.0 1.8 3.4 0.0 5.3 +17 H s 2.5 0.0 2.4 3.3 0.3 4.1 +18 C s 3.9 16.0 2.3 0.5 7.5 3.6 +18 C pz 0.0 0.0 0.3 0.4 0.3 0.0 +18 C px 0.1 0.0 0.1 0.1 0.9 0.1 +18 C py 0.2 1.2 3.0 6.9 1.1 0.7 +19 H s 0.5 3.6 0.6 0.1 5.6 1.9 + + 18 19 20 21 22 23 + -0.70790 -0.63511 -0.59744 -0.58174 -0.56660 -0.54462 + 2.00000 2.00000 2.00000 2.00000 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2.6 0.3 +10 H s 0.2 0.1 1.9 1.5 2.6 0.0 +11 H s 1.1 0.0 4.4 2.3 2.6 0.1 +12 H s 0.0 0.4 3.9 1.8 3.2 0.0 +13 C s 11.6 0.6 2.2 1.2 7.7 0.0 +13 C pz 0.5 0.0 0.3 1.3 0.0 0.2 +13 C px 0.8 0.0 0.7 2.2 0.1 0.5 +13 C py 0.3 0.1 0.0 0.2 0.6 0.1 +14 H s 8.1 0.0 2.0 0.8 2.3 0.6 +15 C s 7.0 4.4 0.3 1.2 0.6 0.0 +15 C pz 0.0 0.5 0.5 0.0 1.5 0.0 +15 C px 0.0 0.3 1.8 0.5 2.3 0.0 +15 C py 0.1 4.9 2.0 8.1 1.2 0.7 +16 H s 3.7 3.5 0.8 2.0 1.1 0.0 +17 H s 3.1 7.0 3.2 3.1 0.0 0.4 +18 C s 9.8 13.2 2.0 4.9 0.0 1.0 +18 C pz 0.1 0.2 1.9 1.0 0.2 2.6 +18 C px 0.0 0.1 3.2 2.6 0.0 6.9 +18 C py 1.4 2.2 2.2 0.7 5.5 3.8 +19 H s 3.1 3.8 0.3 0.4 0.0 9.4 + + 54 55 56 57 58 59 + 0.92592 0.95364 0.96765 1.03383 1.12829 1.15671 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 8.2 0.7 2.0 0.6 0.3 2.0 + 0 C pz 0.0 0.0 0.7 0.0 6.5 0.2 + 0 C px 0.0 0.0 0.3 0.1 11.7 2.2 + 0 C py 0.3 0.2 7.7 0.4 1.3 11.6 + 1 C s 0.6 0.6 1.5 1.0 0.0 3.1 + 1 C pz 1.8 0.3 0.0 0.0 0.7 3.3 + 1 C px 5.1 0.7 0.0 0.3 3.9 5.6 + 1 C py 0.8 0.7 0.5 2.2 8.4 3.0 + 2 C s 0.2 0.1 0.1 0.3 0.3 2.5 + 2 C pz 0.8 0.4 0.5 0.6 0.2 2.6 + 2 C px 1.3 0.0 1.4 0.7 0.0 7.2 + 2 C py 4.5 2.3 0.6 8.3 8.9 0.4 + 3 C s 6.1 3.3 0.7 0.1 0.1 2.5 + 3 C pz 0.3 0.7 1.5 3.4 3.1 0.0 + 3 C px 0.3 1.5 3.4 5.3 6.3 0.2 + 3 C py 0.8 0.8 4.4 2.2 0.0 10.0 + 4 C s 2.3 0.2 0.9 0.0 0.0 2.9 + 4 C pz 0.4 0.0 1.6 0.1 2.1 2.4 + 4 C px 1.5 0.7 3.4 0.8 4.9 2.3 + 4 C py 4.9 0.9 0.5 9.4 3.1 5.1 + 5 H s 1.7 0.3 1.1 0.0 0.0 2.3 + 6 H s 0.4 0.0 1.4 0.0 0.0 1.9 + 7 H s 0.1 0.0 0.2 0.7 0.2 1.7 + 8 C s 1.9 5.8 0.7 0.1 0.0 0.6 + 8 C pz 10.6 10.7 2.5 0.1 0.2 0.1 + 8 C px 3.1 1.8 0.5 0.2 0.0 0.2 + 8 C py 0.9 23.0 1.1 0.1 0.1 1.1 + 9 C s 0.7 7.5 0.1 0.0 0.0 0.0 + 9 C pz 0.0 16.6 0.1 0.0 0.0 0.0 + 9 C px 0.0 5.0 0.0 0.0 0.0 0.0 + 9 C py 12.5 9.8 2.2 0.0 0.0 0.1 +10 H s 0.9 2.4 0.3 0.0 0.0 0.0 +11 H s 4.4 0.2 1.1 0.0 0.1 0.0 +12 H s 4.6 0.1 0.9 0.0 0.0 0.1 +13 C s 0.1 0.1 0.0 6.4 1.7 0.1 +13 C pz 0.1 0.0 2.4 3.7 3.1 0.1 +13 C px 0.6 0.1 8.3 3.5 4.5 0.0 +13 C py 0.9 0.0 9.1 14.6 3.0 4.8 +14 H s 0.2 0.2 6.6 0.1 1.2 0.0 +15 C s 0.1 0.0 0.0 7.2 2.8 0.3 +15 C pz 0.1 0.0 2.5 4.8 1.1 0.6 +15 C px 0.6 0.1 7.8 6.0 1.0 1.1 +15 C py 1.2 0.0 5.8 9.3 4.7 0.1 +16 H s 0.2 0.1 6.6 0.8 0.0 0.5 +17 H s 1.1 0.0 5.4 0.1 0.2 0.1 +18 C s 0.5 0.2 0.8 2.5 0.6 2.3 +18 C pz 1.2 0.2 0.2 0.0 2.2 2.3 +18 C px 0.6 0.3 0.4 0.2 1.8 5.9 +18 C py 10.1 1.5 0.0 3.6 9.4 2.2 +19 H s 0.2 0.1 0.1 0.0 0.1 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9992 6.0000 0.0008 3.9798 3.9798 -0.0000 + 1 C 6.0627 6.0000 -0.0627 3.9786 3.9786 0.0000 + 2 C 6.0635 6.0000 -0.0635 3.9771 3.9771 -0.0000 + 3 C 5.9961 6.0000 0.0039 3.9763 3.9763 -0.0000 + 4 C 6.0669 6.0000 -0.0669 3.9779 3.9779 -0.0000 + 5 H 0.9377 1.0000 0.0623 0.9961 0.9961 -0.0000 + 6 H 0.9381 1.0000 0.0619 0.9962 0.9962 0.0000 + 7 H 0.9379 1.0000 0.0621 0.9961 0.9961 -0.0000 + 8 C 6.0583 6.0000 -0.0583 3.9629 3.9629 0.0000 + 9 C 6.1149 6.0000 -0.1149 3.9641 3.9641 -0.0000 + 10 H 0.9428 1.0000 0.0572 0.9967 0.9967 0.0000 + 11 H 0.9353 1.0000 0.0647 0.9958 0.9958 0.0000 + 12 H 0.9426 1.0000 0.0574 0.9967 0.9967 -0.0000 + 13 C 6.0564 6.0000 -0.0564 3.9759 3.9759 0.0000 + 14 H 0.9400 1.0000 0.0600 0.9964 0.9964 0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9749 3.9749 -0.0000 + 16 H 0.9384 1.0000 0.0616 0.9962 0.9962 0.0000 + 17 H 0.9363 1.0000 0.0637 0.9959 0.9959 0.0000 + 18 C 6.0622 6.0000 -0.0622 3.9782 3.9782 -0.0000 + 19 H 0.9390 1.0000 0.0610 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3925 B( 0-C , 3-C ) : 0.1111 B( 0-C , 13-C ) : 1.0332 +B( 0-C , 18-C ) : 1.3957 B( 1-C , 2-C ) : 1.4529 B( 1-C , 4-C ) : 0.1079 +B( 1-C , 5-H ) : 0.9689 B( 2-C , 3-C ) : 1.4009 B( 2-C , 6-H ) : 0.9710 +B( 2-C , 18-C ) : 0.1083 B( 3-C , 4-C ) : 1.4086 B( 3-C , 8-C ) : 0.9957 +B( 4-C , 7-H ) : 0.9708 B( 4-C , 18-C ) : 1.4469 B( 8-C , 9-C ) : 1.9713 +B( 8-C , 11-H ) : 0.9618 B( 9-C , 10-H ) : 0.9753 B( 9-C , 12-H ) : 0.9760 +B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-C ) : 1.9440 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9700 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.298 sec +Sum of individual times .... 7.108 sec ( 97.4%) + +Fock matrix formation .... 7.091 sec ( 97.2%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.756189959689 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000031770 -0.001330019 0.000251217 + 2 C : 0.000623760 0.000363185 -0.000711674 + 3 C : -0.006842512 -0.003003705 -0.006676898 + 4 C : 0.030623396 0.011470221 0.018677165 + 5 C : -0.004055225 -0.003708220 -0.006984218 + 6 H : -0.002078795 -0.001669210 0.001918400 + 7 H : -0.004003152 0.000691221 0.001512331 + 8 H : -0.000131756 0.000331051 -0.000982149 + 9 C : -0.065007882 -0.062560088 -0.051943574 + 10 C : 0.019376696 0.053507313 0.027566455 + 11 H : 0.019962518 -0.000038406 0.031695861 + 12 H : 0.006602308 0.002472255 -0.012934908 + 13 H : 0.002326951 0.002486380 0.000319632 + 14 C : 0.000474972 0.002037969 -0.000689582 + 15 H : 0.001909601 -0.000153496 -0.001320564 + 16 C : -0.000454486 -0.002219153 0.000606051 + 17 H : -0.002052628 0.000062073 0.001369729 + 18 H : 0.000250436 -0.000513613 -0.000061315 + 19 C : 0.001201712 0.002087053 -0.001143423 + 20 H : 0.001242317 -0.000312811 -0.000468537 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1346493557 +RMS gradient ... 0.0173831571 +MAX gradient ... 0.0650078822 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.880 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.731 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.756189960 Eh +Current gradient norm .... 0.134649356 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.930327117 +Lowest eigenvalues of augmented Hessian: + -0.022599436 0.012115205 0.021264564 0.022348835 0.025276380 +Length of the computed step .... 0.394195504 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.022599 + iter: 1 x= -0.033482 g= 6.008638 f(x)= 0.065390 + iter: 2 x= -0.039559 g= 3.052618 f(x)= 0.018551 + iter: 3 x= -0.040763 g= 2.229432 f(x)= 0.002683 + iter: 4 x= -0.040799 g= 2.104018 f(x)= 0.000076 + iter: 5 x= -0.040799 g= 2.100385 f(x)= 0.000000 + iter: 6 x= -0.040799 g= 2.100382 f(x)= 0.000000 + iter: 7 x= -0.040799 g= 2.100382 f(x)= 0.000000 +The output lambda is .... -0.040799 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0472435428 RMS(Int)= 0.6625244538 + Iter 1: RMS(Cart)= 0.0023299963 RMS(Int)= 0.0013761588 + Iter 2: RMS(Cart)= 0.0001872175 RMS(Int)= 0.0001534716 + Iter 3: RMS(Cart)= 0.0000236196 RMS(Int)= 0.0000161432 + Iter 4: RMS(Cart)= 0.0000022394 RMS(Int)= 0.0000018360 + Iter 5: RMS(Cart)= 0.0000002537 RMS(Int)= 0.0000001870 + Iter 6: RMS(Cart)= 0.0000000261 RMS(Int)= 0.0000000215 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000725186 RMS(Int)= 0.0001967297 + Iter 1: RMS(Cart)= 0.0000378542 RMS(Int)= 0.0001026921 + Iter 2: RMS(Cart)= 0.0000197598 RMS(Int)= 0.0000536051 + Iter 3: RMS(Cart)= 0.0000103145 RMS(Int)= 0.0000279818 + Iter 4: RMS(Cart)= 0.0000053842 RMS(Int)= 0.0000146065 + Iter 5: RMS(Cart)= 0.0000028105 RMS(Int)= 0.0000076246 + Iter 6: RMS(Cart)= 0.0000014671 RMS(Int)= 0.0000039800 + Iter 7: RMS(Cart)= 0.0000007658 RMS(Int)= 0.0000020776 + Iter 8: RMS(Cart)= 0.0000003998 RMS(Int)= 0.0000010845 + Iter 9: RMS(Cart)= 0.0000002087 RMS(Int)= 0.0000005661 + Iter 10: RMS(Cart)= 0.0000001089 RMS(Int)= 0.0000002955 + Iter 11: RMS(Cart)= 0.0000000569 RMS(Int)= 0.0000001543 + Iter 12: RMS(Cart)= 0.0000000297 RMS(Int)= 0.0000000805 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0107363381 0.0001000000 NO + MAX gradient 0.0906535543 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1574848992 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0685 Max(Angles) 2.10 + Max(Dihed) 9.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3974 0.002618 -0.0021 1.3953 + 2. B(C 2,C 1) 1.3847 0.001746 -0.0014 1.3833 + 3. B(C 3,C 2) 1.4006 0.006120 -0.0051 1.3954 + 4. B(C 4,C 3) 1.3950 0.002565 -0.0021 1.3929 + 5. B(H 5,C 1) 1.0850 0.003237 -0.0042 1.0808 + 6. B(H 6,C 2) 1.0873 0.004227 -0.0055 1.0818 + 7. B(H 7,C 4) 1.0835 0.000660 -0.0009 1.0827 + 8. B(C 8,C 3) 1.5148 0.001331 -0.0016 1.5132 + 9. B(C 9,C 8) 1.3751 0.090654 -0.0685 1.3067 + 10. B(H 10,C 9) 1.1260 0.036715 -0.0545 1.0714 + 11. B(H 11,C 8) 1.0971 0.009974 -0.0135 1.0836 + 12. B(H 12,C 9) 1.0859 0.001997 -0.0026 1.0833 + 13. B(C 13,C 0) 1.4976 0.000795 -0.0009 1.4967 + 14. B(H 14,C 13) 1.0870 0.002308 -0.0030 1.0840 + 15. B(C 15,C 13) 1.3158 0.003952 -0.0024 1.3134 + 16. B(H 16,C 15) 1.0830 0.002457 -0.0032 1.0798 + 17. B(H 17,C 15) 1.0818 0.000571 -0.0007 1.0811 + 18. B(C 18,C 0) 1.3976 0.003167 -0.0025 1.3951 + 19. B(C 18,C 4) 1.3835 0.000122 -0.0000 1.3834 + 20. B(H 19,C 18) 1.0841 0.001327 -0.0017 1.0824 + 21. A(C 13,C 0,C 18) 119.11 -0.000243 0.02 119.14 + 22. A(C 1,C 0,C 18) 117.97 0.000608 -0.05 117.92 + 23. A(C 1,C 0,C 13) 122.90 -0.000378 0.04 122.94 + 24. A(C 0,C 1,C 2) 120.86 -0.000063 0.01 120.87 + 25. A(C 0,C 1,H 5) 120.16 0.000518 -0.08 120.09 + 26. A(C 2,C 1,H 5) 118.97 -0.000459 0.07 119.04 + 27. A(C 1,C 2,H 6) 119.39 -0.000097 0.03 119.42 + 28. A(C 1,C 2,C 3) 120.95 -0.000950 0.11 121.06 + 29. A(C 3,C 2,H 6) 119.65 0.001043 -0.14 119.51 + 30. A(C 2,C 3,C 8) 120.31 -0.003635 0.72 121.02 + 31. A(C 4,C 3,C 8) 120.30 0.002514 -0.11 120.19 + 32. A(C 2,C 3,C 4) 117.89 -0.000318 0.11 118.00 + 33. A(C 3,C 4,H 7) 119.55 -0.000264 0.03 119.58 + 34. A(H 7,C 4,C 18) 119.60 -0.000198 0.02 119.61 + 35. A(C 3,C 4,C 18) 120.84 0.000457 -0.04 120.80 + 36. A(C 3,C 8,C 9) 120.93 -0.012832 2.10 123.03 + 37. A(C 3,C 8,H 11) 116.19 0.003223 0.19 116.38 + 38. A(C 9,C 8,H 11) 119.68 0.005576 -0.41 119.27 + 39. A(H 10,C 9,H 12) 114.04 -0.006436 1.06 115.10 + 40. A(C 8,C 9,H 10) 124.72 0.008942 -1.38 123.35 + 41. A(C 8,C 9,H 12) 121.23 -0.002480 0.30 121.53 + 42. A(C 0,C 13,H 14) 114.12 -0.000177 0.03 114.15 + 43. A(C 0,C 13,C 15) 126.84 -0.000257 0.03 126.87 + 44. A(H 14,C 13,C 15) 119.05 0.000434 -0.06 118.99 + 45. A(C 13,C 15,H 16) 123.22 0.000358 -0.05 123.17 + 46. A(C 13,C 15,H 17) 121.20 -0.000241 0.03 121.24 + 47. A(H 16,C 15,H 17) 115.58 -0.000116 0.02 115.60 + 48. A(C 0,C 18,C 4) 121.14 -0.000087 0.04 121.18 + 49. A(C 0,C 18,H 19) 119.34 0.000101 -0.03 119.31 + 50. A(C 4,C 18,H 19) 119.51 -0.000021 -0.01 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.94 0.000034 -0.02 -179.97 + 52. D(C 2,C 1,C 0,C 18) -1.25 -0.000657 0.38 -0.87 + 53. D(H 5,C 1,C 0,C 13) -0.91 -0.000242 0.10 -0.81 + 54. D(H 5,C 1,C 0,C 18) 177.78 -0.000933 0.51 178.29 + 55. D(C 3,C 2,C 1,H 5) 178.36 -0.000959 0.51 178.87 + 56. D(C 3,C 2,C 1,C 0) -2.60 -0.001222 0.63 -1.97 + 57. D(H 6,C 2,C 1,H 5) -0.70 -0.000708 0.48 -0.22 + 58. D(H 6,C 2,C 1,C 0) 178.34 -0.000971 0.60 178.95 + 59. D(C 4,C 3,C 2,H 6) -174.42 0.002935 -1.67 -176.09 + 60. D(C 4,C 3,C 2,C 1) 6.52 0.003197 -1.70 4.82 + 61. D(C 8,C 3,C 2,H 6) -8.40 -0.003229 1.60 -6.80 + 62. D(C 8,C 3,C 2,C 1) 172.54 -0.002967 1.57 174.11 + 63. D(H 7,C 4,C 3,C 2) 174.34 -0.003157 1.69 176.03 + 64. D(H 7,C 4,C 3,C 8) 8.33 0.003901 -1.70 6.62 + 65. D(C 18,C 4,C 3,C 2) -6.74 -0.003415 1.80 -4.94 + 66. D(C 18,C 4,C 3,C 8) -172.75 0.003644 -1.59 -174.35 + 67. D(C 9,C 8,C 3,C 2) 98.18 0.009558 0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -96.14 0.002821 3.39 -92.76 + 69. D(H 11,C 8,C 3,C 2) -102.12 -0.001426 5.64 -96.48 + 70. D(H 11,C 8,C 3,C 4) 63.56 -0.008163 9.02 72.58 + 71. D(H 10,C 9,C 8,C 3) -10.78 -0.004494 1.77 -9.00 + 72. D(H 10,C 9,C 8,H 11) -169.78 0.007514 -4.20 -173.98 + 73. D(H 12,C 9,C 8,C 3) 169.80 -0.007782 4.42 174.21 + 74. D(H 12,C 9,C 8,H 11) 10.79 0.004226 -1.56 9.24 + 75. D(H 14,C 13,C 0,C 1) 178.83 -0.000290 0.14 178.97 + 76. D(H 14,C 13,C 0,C 18) 0.15 0.000398 -0.27 -0.12 + 77. D(C 15,C 13,C 0,C 1) -1.24 -0.000264 0.12 -1.11 + 78. D(C 15,C 13,C 0,C 18) -179.91 0.000424 -0.29 -180.20 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000035 -0.02 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000062 -0.04 179.91 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000012 -0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000039 -0.03 -0.07 + 83. D(C 4,C 18,C 0,C 1) 1.03 0.000534 -0.29 0.74 + 84. D(H 19,C 18,C 4,C 3) -177.91 0.001104 -0.60 -178.50 + 85. D(H 19,C 18,C 0,C 1) -178.01 0.001034 -0.53 -178.53 + 86. D(H 19,C 18,C 0,C 13) 0.73 0.000368 -0.13 0.60 + 87. D(C 0,C 18,C 4,C 3) 3.05 0.001603 -0.83 2.22 + 88. D(C 4,C 18,C 0,C 13) 179.78 -0.000132 0.10 179.88 + 89. D(C 0,C 18,C 4,H 7) -178.03 0.001345 -0.72 -178.75 + 90. D(H 19,C 18,C 4,H 7) 1.01 0.000845 -0.49 0.53 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.339439 -1.366574 -0.179203 + C -0.782699 -0.896263 0.503642 + C -1.092024 0.451899 0.516854 + C -0.270775 1.385410 -0.116721 + C 0.814207 0.910186 -0.849692 + H -1.431985 -1.588575 1.020593 + H -1.977256 0.788853 1.039467 + H 1.430326 1.606414 -1.404578 + C -0.676233 2.839963 -0.215396 + C -0.236890 3.757127 0.605068 + H 0.327419 3.535361 1.488457 + H -1.154600 3.143118 -1.139210 + H -0.467794 4.805329 0.458743 + C 0.717116 -2.814134 -0.224666 + H 1.605258 -3.022476 -0.810112 + C 0.092189 -3.810325 0.360235 + H -0.796471 -3.679773 0.959640 + H 0.447009 -4.827170 0.266301 + C 1.125762 -0.437669 -0.861149 + H 1.988003 -0.780701 -1.418273 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.641446 -2.582451 -0.338644 + 1 C 6.0000 0 12.011 -1.479086 -1.693691 0.951746 + 2 C 6.0000 0 12.011 -2.063627 0.853966 0.976713 + 3 C 6.0000 0 12.011 -0.511691 2.618045 -0.220570 + 4 C 6.0000 0 12.011 1.538628 1.720003 -1.605685 + 5 H 1.0000 0 1.008 -2.706060 -3.001971 1.928641 + 6 H 1.0000 0 1.008 -3.736472 1.490716 1.964308 + 7 H 1.0000 0 1.008 2.702925 3.035682 -2.654267 + 8 C 6.0000 0 12.011 -1.277896 5.366752 -0.407040 + 9 C 6.0000 0 12.011 -0.447657 7.099942 1.143412 + 10 H 1.0000 0 1.008 0.618733 6.680864 2.812776 + 11 H 1.0000 0 1.008 -2.181877 5.939632 -2.152796 + 12 H 1.0000 0 1.008 -0.884003 9.080757 0.866898 + 13 C 6.0000 0 12.011 1.355153 -5.317943 -0.424557 + 14 H 1.0000 0 1.008 3.033498 -5.711651 -1.530890 + 15 C 6.0000 0 12.011 0.174212 -7.200471 0.680746 + 16 H 1.0000 0 1.008 -1.505113 -6.953764 1.813456 + 17 H 1.0000 0 1.008 0.844725 -9.122030 0.503237 + 18 C 6.0000 0 12.011 2.127381 -0.827074 -1.627337 + 19 H 1.0000 0 1.008 3.756782 -1.475312 -2.680147 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395228747343 0.00000000 0.00000000 + C 2 1 0 1.383256043861 120.86782394 0.00000000 + C 3 2 1 1.395460470394 121.06763398 358.03344399 + C 4 3 2 1.392936134746 117.97509274 4.82343725 + H 2 1 3 1.080789819269 120.08821736 179.15645696 + H 3 2 1 1.081802283913 119.41778696 178.94787725 + H 5 4 3 1.082697142355 119.57389834 176.02741458 + C 4 3 2 1.513227338359 120.99358745 174.11810901 + C 9 4 3 1.306665508772 122.93314746 98.18181340 + H 10 9 4 1.071448267747 123.33293440 350.98926755 + H 9 4 3 1.083591245450 116.28275371 263.54497956 + H 10 9 4 1.083261557308 121.51409620 174.20591582 + C 1 2 3 1.496709143913 122.94474406 180.03086823 + H 14 1 2 1.083951086006 114.14546091 178.96913935 + C 14 1 2 1.313407408777 126.86846832 358.88742394 + H 16 14 1 1.079836342432 123.16602016 0.00000000 + H 16 14 1 1.081062203029 121.23581934 180.01725641 + C 5 4 3 1.383441950202 120.80801249 355.05825109 + H 19 5 4 1.082366780911 119.50112066 181.50045863 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636600226653 0.00000000 0.00000000 + C 2 1 0 2.613975095988 120.86782394 0.00000000 + C 3 2 1 2.637038119758 121.06763398 358.03344399 + C 4 3 2 2.632267816713 117.97509274 4.82343725 + H 2 1 3 2.042396766750 120.08821736 179.15645696 + H 3 2 1 2.044310047646 119.41778696 178.94787725 + H 5 4 3 2.046001085030 119.57389834 176.02741458 + C 4 3 2 2.859585247861 120.99358745 174.11810901 + C 9 4 3 2.469239960219 122.93314746 98.18181340 + H 10 9 4 2.024743792706 123.33293440 350.98926755 + H 9 4 3 2.047690695015 116.28275371 263.54497956 + H 10 9 4 2.047067674717 121.51409620 174.20591582 + C 1 2 3 2.828370384132 122.94474406 180.03086823 + H 14 1 2 2.048370695118 114.14546091 178.96913935 + C 14 1 2 2.481980304851 126.86846832 358.88742394 + H 16 14 1 2.040594956652 123.16602016 0.00000000 + H 16 14 1 2.042911497458 121.23581934 180.01725641 + C 5 4 3 2.614326408060 120.80801249 355.05825109 + H 19 5 4 2.045376792376 119.50112066 181.50045863 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7642571798 0.000000000000 0.00782000 0.00036402 0.0218845 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76487330 -0.0006161193 0.003079 0.003079 0.026019 0.001172 + *** Restarting incremental Fock matrix formation *** + 2 -379.76697102 -0.0020977239 0.003721 0.003742 0.012108 0.000502 + 3 -379.76730721 -0.0003361840 0.001368 0.002898 0.008397 0.000345 + 4 -379.76737776 -0.0000705508 0.000296 0.000429 0.001207 0.000047 + 5 -379.76737900 -0.0000012432 0.000164 0.000141 0.000468 0.000018 + 6 -379.76737931 -0.0000003133 0.000032 0.000039 0.000155 0.000006 + 7 -379.76737933 -0.0000000202 0.000007 0.000013 0.000027 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.76737934 Eh -10333.99576 eV + Last Energy change ... -1.7038e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5986e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.767379336109 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000000174 -0.000025941 -0.000018606 + 2 C : -0.000349332 -0.000558126 0.000361926 + 3 C : -0.005243528 -0.001915717 -0.004973146 + 4 C : 0.020159306 0.007744228 0.015210689 + 5 C : -0.003935578 -0.002320973 -0.005034117 + 6 H : 0.000274430 0.000505153 -0.000230552 + 7 H : 0.000520900 -0.000435660 -0.000622195 + 8 H : -0.000282247 -0.000017998 -0.000250366 + 9 C : -0.027758142 0.001270321 0.004615480 + 10 C : 0.013219016 -0.012320089 -0.000742148 + 11 H : -0.005311243 0.004194770 -0.007443135 + 12 H : 0.009288932 0.002674025 -0.001232103 + 13 H : -0.000860191 0.000950257 0.000412618 + 14 C : 0.000445736 -0.000209149 -0.000274677 + 15 H : -0.000325288 0.000145897 0.000245148 + 16 C : -0.000543724 0.000196581 0.000290333 + 17 H : 0.000400351 -0.000132912 -0.000272424 + 18 H : 0.000029815 0.000069108 -0.000024923 + 19 C : 0.000394982 0.000137513 -0.000286192 + 20 H : -0.000124022 0.000048713 0.000268391 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0460629950 +RMS gradient ... 0.0059467071 +MAX gradient ... 0.0277581420 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.889 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.740 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.767379336 Eh +Current gradient norm .... 0.046062995 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.907273563 +Lowest eigenvalues of augmented Hessian: + -0.005569252 0.012115234 0.021261412 0.022282015 0.025112401 +Length of the computed step .... 0.463521651 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.005569 + iter: 1 x= -0.012452 g= 18.139239 f(x)= 0.124852 + iter: 2 x= -0.017114 g= 8.404153 f(x)= 0.039180 + iter: 3 x= -0.018474 g= 5.482918 f(x)= 0.007455 + iter: 4 x= -0.018558 g= 4.893000 f(x)= 0.000411 + iter: 5 x= -0.018558 g= 4.859378 f(x)= 0.000001 + iter: 6 x= -0.018558 g= 4.859262 f(x)= 0.000000 + iter: 7 x= -0.018558 g= 4.859262 f(x)= -0.000000 +The output lambda is .... -0.018558 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0484633246 RMS(Int)= 0.6629770088 + Iter 1: RMS(Cart)= 0.0028022944 RMS(Int)= 0.0019984330 + Iter 2: RMS(Cart)= 0.0003225535 RMS(Int)= 0.0002721386 + Iter 3: RMS(Cart)= 0.0000459758 RMS(Int)= 0.0000348061 + Iter 4: RMS(Cart)= 0.0000055933 RMS(Int)= 0.0000050400 + Iter 5: RMS(Cart)= 0.0000008106 RMS(Int)= 0.0000006366 + Iter 6: RMS(Cart)= 0.0000001012 RMS(Int)= 0.0000000905 + Iter 7: RMS(Cart)= 0.0000000144 RMS(Int)= 0.0000000117 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000560983 RMS(Int)= 0.0001674107 + Iter 1: RMS(Cart)= 0.0000304645 RMS(Int)= 0.0000909136 + Iter 2: RMS(Cart)= 0.0000165440 RMS(Int)= 0.0000493714 + Iter 3: RMS(Cart)= 0.0000089843 RMS(Int)= 0.0000268116 + Iter 4: RMS(Cart)= 0.0000048790 RMS(Int)= 0.0000145603 + Iter 5: RMS(Cart)= 0.0000026496 RMS(Int)= 0.0000079071 + Iter 6: RMS(Cart)= 0.0000014389 RMS(Int)= 0.0000042940 + Iter 7: RMS(Cart)= 0.0000007814 RMS(Int)= 0.0000023319 + Iter 8: RMS(Cart)= 0.0000004243 RMS(Int)= 0.0000012664 + Iter 9: RMS(Cart)= 0.0000002304 RMS(Int)= 0.0000006877 + Iter 10: RMS(Cart)= 0.0000001251 RMS(Int)= 0.0000003735 + Iter 11: RMS(Cart)= 0.0000000680 RMS(Int)= 0.0000002028 + Iter 12: RMS(Cart)= 0.0000000369 RMS(Int)= 0.0000001101 + Iter 13: RMS(Cart)= 0.0000000200 RMS(Int)= 0.0000000598 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0111893764 0.0000050000 NO + RMS gradient 0.0020168231 0.0001000000 NO + MAX gradient 0.0098022811 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1978781167 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0122 Max(Angles) 1.61 + Max(Dihed) 11.34 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3952 0.000016 -0.0000 1.3952 + 2. B(C 2,C 1) 1.3833 -0.000010 -0.0001 1.3832 + 3. B(C 3,C 2) 1.3955 0.001890 -0.0020 1.3935 + 4. B(C 4,C 3) 1.3929 0.000454 -0.0006 1.3923 + 5. B(H 5,C 1) 1.0808 -0.000599 0.0006 1.0814 + 6. B(H 6,C 2) 1.0818 -0.000863 0.0009 1.0827 + 7. B(H 7,C 4) 1.0827 -0.000044 0.0000 1.0827 + 8. B(C 8,C 3) 1.5132 0.000241 -0.0004 1.5128 + 9. B(C 9,C 8) 1.3067 -0.007547 0.0020 1.3087 + 10. B(H 10,C 9) 1.0714 -0.009802 0.0122 1.0837 + 11. B(H 11,C 8) 1.0836 -0.002302 0.0025 1.0861 + 12. B(H 12,C 9) 1.0833 0.001047 -0.0016 1.0817 + 13. B(C 13,C 0) 1.4967 -0.000064 0.0000 1.4967 + 14. B(H 14,C 13) 1.0840 -0.000427 0.0004 1.0844 + 15. B(C 15,C 13) 1.3134 -0.000050 -0.0001 1.3133 + 16. B(H 16,C 15) 1.0798 -0.000497 0.0005 1.0803 + 17. B(H 17,C 15) 1.0811 -0.000053 0.0000 1.0811 + 18. B(C 18,C 0) 1.3951 0.000001 -0.0000 1.3951 + 19. B(C 18,C 4) 1.3834 -0.000117 0.0001 1.3835 + 20. B(H 19,C 18) 1.0824 -0.000252 0.0002 1.0826 + 21. A(C 13,C 0,C 18) 119.14 -0.000089 -0.00 119.13 + 22. A(C 1,C 0,C 18) 117.91 0.000051 0.03 117.94 + 23. A(C 1,C 0,C 13) 122.94 0.000031 -0.02 122.93 + 24. A(C 0,C 1,C 2) 120.87 0.000033 0.01 120.88 + 25. A(C 0,C 1,H 5) 120.09 0.000134 -0.03 120.06 + 26. A(C 2,C 1,H 5) 119.04 -0.000171 0.02 119.06 + 27. A(C 1,C 2,H 6) 119.42 -0.000246 0.05 119.47 + 28. A(C 1,C 2,C 3) 121.07 0.000209 -0.05 121.02 + 29. A(C 3,C 2,H 6) 119.51 0.000033 -0.00 119.51 + 30. A(C 2,C 3,C 8) 120.99 -0.000705 0.43 121.43 + 31. A(C 4,C 3,C 8) 120.15 0.000995 0.16 120.31 + 32. A(C 2,C 3,C 4) 117.98 -0.001096 0.30 118.28 + 33. A(C 3,C 4,H 7) 119.57 -0.000355 0.06 119.63 + 34. A(H 7,C 4,C 18) 119.61 -0.000188 0.04 119.65 + 35. A(C 3,C 4,C 18) 120.81 0.000538 -0.09 120.72 + 36. A(C 3,C 8,C 9) 122.93 -0.006785 1.61 124.54 + 37. A(C 3,C 8,H 11) 116.28 0.004976 -0.02 116.26 + 38. A(C 9,C 8,H 11) 119.17 -0.000217 0.70 119.86 + 39. A(H 10,C 9,H 12) 115.08 -0.001598 0.34 115.42 + 40. A(C 8,C 9,H 10) 123.33 0.002939 -0.54 122.79 + 41. A(C 8,C 9,H 12) 121.51 -0.001381 0.21 121.72 + 42. A(C 0,C 13,H 14) 114.15 -0.000042 0.01 114.15 + 43. A(C 0,C 13,C 15) 126.87 -0.000042 0.01 126.88 + 44. A(H 14,C 13,C 15) 118.99 0.000084 -0.02 118.97 + 45. A(C 13,C 15,H 16) 123.17 0.000139 -0.02 123.14 + 46. A(C 13,C 15,H 17) 121.24 -0.000129 0.02 121.26 + 47. A(H 16,C 15,H 17) 115.60 -0.000009 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.18 0.000078 0.02 121.20 + 49. A(C 0,C 18,H 19) 119.31 -0.000103 0.00 119.32 + 50. A(C 4,C 18,H 19) 119.50 0.000021 -0.01 119.49 + 51. D(C 2,C 1,C 0,C 13) -179.97 0.000030 -0.04 -180.01 + 52. D(C 2,C 1,C 0,C 18) -0.87 -0.000463 0.45 -0.42 + 53. D(H 5,C 1,C 0,C 13) -0.81 -0.000271 0.21 -0.60 + 54. D(H 5,C 1,C 0,C 18) 178.29 -0.000764 0.70 178.99 + 55. D(C 3,C 2,C 1,H 5) 178.87 -0.000663 0.55 179.42 + 56. D(C 3,C 2,C 1,C 0) -1.97 -0.000959 0.80 -1.17 + 57. D(H 6,C 2,C 1,H 5) -0.22 -0.000408 0.37 0.16 + 58. D(H 6,C 2,C 1,C 0) 178.95 -0.000704 0.62 179.57 + 59. D(C 4,C 3,C 2,H 6) -176.09 0.002082 -1.89 -177.98 + 60. D(C 4,C 3,C 2,C 1) 4.82 0.002339 -2.06 2.76 + 61. D(C 8,C 3,C 2,H 6) -6.80 -0.002678 2.22 -4.58 + 62. D(C 8,C 3,C 2,C 1) 174.12 -0.002420 2.05 176.16 + 63. D(H 7,C 4,C 3,C 2) 176.03 -0.002123 1.90 177.93 + 64. D(H 7,C 4,C 3,C 8) 6.64 0.002781 -2.24 4.40 + 65. D(C 18,C 4,C 3,C 2) -4.94 -0.002413 2.14 -2.80 + 66. D(C 18,C 4,C 3,C 8) -174.33 0.002491 -2.00 -176.33 + 67. D(C 9,C 8,C 3,C 2) 98.18 0.007340 0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -92.76 0.002251 4.23 -88.53 + 69. D(H 11,C 8,C 3,C 2) -96.46 -0.001584 7.11 -89.35 + 70. D(H 11,C 8,C 3,C 4) 72.61 -0.006673 11.34 83.95 + 71. D(H 10,C 9,C 8,C 3) -9.01 -0.004482 3.82 -5.19 + 72. D(H 10,C 9,C 8,H 11) -173.97 0.004005 -3.40 -177.37 + 73. D(H 12,C 9,C 8,C 3) 174.21 -0.003546 2.88 177.09 + 74. D(H 12,C 9,C 8,H 11) 9.24 0.004941 -4.34 4.91 + 75. D(H 14,C 13,C 0,C 1) 178.97 -0.000205 0.17 179.13 + 76. D(H 14,C 13,C 0,C 18) -0.12 0.000292 -0.34 -0.46 + 77. D(C 15,C 13,C 0,C 1) -1.11 -0.000196 0.15 -0.96 + 78. D(C 15,C 13,C 0,C 18) 179.80 0.000301 -0.35 179.45 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000005 -0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.91 0.000014 -0.02 179.89 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000000 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.07 0.000009 -0.01 -0.08 + 83. D(C 4,C 18,C 0,C 1) 0.74 0.000400 -0.38 0.37 + 84. D(H 19,C 18,C 4,C 3) -178.50 0.000782 -0.68 -179.18 + 85. D(H 19,C 18,C 0,C 1) -178.53 0.000737 -0.66 -179.19 + 86. D(H 19,C 18,C 0,C 13) 0.60 0.000264 -0.18 0.42 + 87. D(C 0,C 18,C 4,C 3) 2.23 0.001119 -0.96 1.26 + 88. D(C 4,C 18,C 0,C 13) 179.88 -0.000072 0.10 179.98 + 89. D(C 0,C 18,C 4,H 7) -178.74 0.000827 -0.73 -179.47 + 90. D(H 19,C 18,C 4,H 7) 0.53 0.000490 -0.44 0.09 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337811 -1.366453 -0.181951 + C -0.792887 -0.897994 0.487723 + C -1.106709 0.449095 0.494200 + C -0.291080 1.379849 -0.146446 + C 0.819059 0.911432 -0.844314 + H -1.443200 -1.591362 1.003171 + H -1.993571 0.786756 1.015388 + H 1.449566 1.610837 -1.378686 + C -0.671862 2.842306 -0.216416 + C -0.209177 3.762047 0.591467 + H 0.429872 3.533807 1.436413 + H -1.273599 3.135331 -1.071783 + H -0.472991 4.804823 0.476989 + C 0.720798 -2.812893 -0.218672 + H 1.617541 -3.020033 -0.792078 + C 0.091800 -3.809636 0.360670 + H -0.805318 -3.680098 0.948469 + H 0.450971 -4.825648 0.274192 + C 1.133775 -0.435829 -0.850032 + H 2.009199 -0.776338 -1.388302 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.638370 -2.582222 -0.343838 + 1 C 6.0000 0 12.011 -1.498339 -1.696962 0.921662 + 2 C 6.0000 0 12.011 -2.091376 0.848666 0.933903 + 3 C 6.0000 0 12.011 -0.550062 2.607537 -0.276742 + 4 C 6.0000 0 12.011 1.547798 1.722357 -1.595523 + 5 H 1.0000 0 1.008 -2.727253 -3.007238 1.895718 + 6 H 1.0000 0 1.008 -3.767303 1.486754 1.918805 + 7 H 1.0000 0 1.008 2.739283 3.044041 -2.605340 + 8 C 6.0000 0 12.011 -1.269635 5.371180 -0.408967 + 9 C 6.0000 0 12.011 -0.395288 7.109238 1.117710 + 10 H 1.0000 0 1.008 0.812340 6.677928 2.714427 + 11 H 1.0000 0 1.008 -2.406754 5.924917 -2.025376 + 12 H 1.0000 0 1.008 -0.893823 9.079799 0.901379 + 13 C 6.0000 0 12.011 1.362111 -5.315598 -0.413231 + 14 H 1.0000 0 1.008 3.056709 -5.707035 -1.496811 + 15 C 6.0000 0 12.011 0.173477 -7.199168 0.681567 + 16 H 1.0000 0 1.008 -1.521830 -6.954378 1.792346 + 17 H 1.0000 0 1.008 0.852211 -9.119152 0.518148 + 18 C 6.0000 0 12.011 2.142525 -0.823597 -1.606327 + 19 H 1.0000 0 1.008 3.796837 -1.467067 -2.623511 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395132061073 0.00000000 0.00000000 + C 2 1 0 1.383175503822 120.87387840 0.00000000 + C 3 2 1 1.393549415612 121.03289664 358.82707514 + C 4 3 2 1.392424234428 118.18738653 2.75851607 + H 2 1 3 1.081366409089 120.05924208 179.40888416 + H 3 2 1 1.082670900141 119.46205452 179.57279981 + H 5 4 3 1.082709851205 119.62606961 177.92656277 + C 4 3 2 1.512835324078 121.30579217 176.18807265 + C 9 4 3 1.308691900861 124.18388587 98.18181459 + H 10 9 4 1.083702562871 122.80510203 354.83417483 + H 9 4 3 1.086095478406 115.89282470 270.66497023 + H 10 9 4 1.081704249523 121.73186813 177.11231238 + C 1 2 3 1.496735260300 122.93288578 179.98860104 + H 14 1 2 1.084365523980 114.15371808 179.13267614 + C 14 1 2 1.313305478307 126.87550318 359.03986023 + H 16 14 1 1.080327746653 123.14321917 0.00000000 + H 16 14 1 1.081092753582 121.25605032 180.01850048 + C 5 4 3 1.383542483651 120.73111232 357.19730379 + H 19 5 4 1.082611985443 119.48994866 180.82255770 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636417516081 0.00000000 0.00000000 + C 2 1 0 2.613822897372 120.87387840 0.00000000 + C 3 2 1 2.633426749592 121.03289664 358.82707514 + C 4 3 2 2.631300465305 118.18738653 2.75851607 + H 2 1 3 2.043486363599 120.05924208 179.40888416 + H 3 2 1 2.045951494433 119.46205452 179.57279981 + H 5 4 3 2.046025101277 119.62606961 177.92656277 + C 4 3 2 2.858844448230 121.30579217 176.18807265 + C 9 4 3 2.473069286309 124.18388587 98.18181459 + H 10 9 4 2.047901054455 122.80510203 354.83417483 + H 9 4 3 2.052423009477 115.89282470 270.66497023 + H 10 9 4 2.044124789497 121.73186813 177.11231238 + C 1 2 3 2.828419736951 122.93288578 179.98860104 + H 14 1 2 2.049153869388 114.15371808 179.13267614 + C 14 1 2 2.481787684178 126.87550318 359.03986023 + H 16 14 1 2.041523576051 123.14321917 0.00000000 + H 16 14 1 2.042969229637 121.25605032 180.01850048 + C 5 4 3 2.614516388745 120.73111232 357.19730379 + H 19 5 4 2.045840161788 119.48994866 180.82255770 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7661971426 0.000000000000 0.00871141 0.00037221 0.0260016 0.7000 + 1 -379.7669333646 -0.000736222073 0.00872012 0.00036989 0.0222518 0.7000 + ***Turning on DIIS*** + 2 -379.7676003810 -0.000667016360 0.02487951 0.00105046 0.0185304 0.0000 + 3 -379.7711157115 -0.003515330548 0.01303740 0.00055063 0.0079568 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77028838 0.0008273290 0.001880 0.001880 0.004085 0.000184 + *** Restarting incremental Fock matrix formation *** + 5 -379.77015459 0.0001337941 0.000423 0.000547 0.000833 0.000056 + 6 -379.77015918 -0.0000045904 0.000204 0.000465 0.000758 0.000048 + 7 -379.77016044 -0.0000012628 0.000015 0.000024 0.000068 0.000003 + 8 -379.77016045 -0.0000000086 0.000009 0.000016 0.000032 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77016045 Eh -10334.07144 eV + Last Energy change ... -2.0377e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4569e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.770160452337 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000065482 0.000018444 -0.000112855 + 2 C : -0.000049256 0.000016786 0.000307257 + 3 C : -0.001718145 -0.001719217 -0.003536301 + 4 C : 0.009339786 0.002851829 0.009045392 + 5 C : -0.002502127 -0.000981142 -0.003259341 + 6 H : -0.000069100 0.000047464 -0.000141431 + 7 H : 0.000107557 -0.000015871 0.000071246 + 8 H : 0.000036731 0.000035671 -0.000042307 + 9 C : -0.013004527 -0.000622218 0.002888348 + 10 C : 0.003572949 -0.002136382 -0.005955127 + 11 H : 0.000594221 0.000702989 0.001998354 + 12 H : 0.004141435 0.001767421 -0.001989608 + 13 H : -0.000448686 -0.000210053 0.000577400 + 14 C : 0.000047687 -0.000159456 0.000046044 + 15 H : -0.000019695 0.000032165 0.000058887 + 16 C : -0.000042651 0.000218563 -0.000041621 + 17 H : 0.000040673 -0.000022122 -0.000002838 + 18 H : 0.000022180 0.000029434 -0.000033262 + 19 C : 0.000045197 0.000124919 0.000085284 + 20 H : -0.000028747 0.000020775 0.000036481 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0217719723 +RMS gradient ... 0.0028107495 +MAX gradient ... 0.0130045275 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.887 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.738 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.770160452 Eh +Current gradient norm .... 0.021771972 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.945465150 +Lowest eigenvalues of augmented Hessian: + -0.002178110 0.012115363 0.017668860 0.021378939 0.024927821 +Length of the computed step .... 0.344511135 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.002178 + iter: 1 x= -0.004343 g= 13.254192 f(x)= 0.028688 + iter: 2 x= -0.004819 g= 9.404315 f(x)= 0.004484 + iter: 3 x= -0.004837 g= 8.763580 f(x)= 0.000155 + iter: 4 x= -0.004837 g= 8.740927 f(x)= 0.000000 + iter: 5 x= -0.004837 g= 8.740898 f(x)= 0.000000 + iter: 6 x= -0.004837 g= 8.740898 f(x)= -0.000000 +The output lambda is .... -0.004837 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0548095977 RMS(Int)= 0.9363107014 + Iter 1: RMS(Cart)= 0.0026678178 RMS(Int)= 0.6623055426 + Iter 2: RMS(Cart)= 0.0003117102 RMS(Int)= 0.0002367662 + Iter 3: RMS(Cart)= 0.0000369553 RMS(Int)= 0.0000304211 + Iter 4: RMS(Cart)= 0.0000045546 RMS(Int)= 0.0000039298 + Iter 5: RMS(Cart)= 0.0000005773 RMS(Int)= 0.0000004796 + Iter 6: RMS(Cart)= 0.0000000716 RMS(Int)= 0.0000000639 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000662074 RMS(Int)= 0.0002004661 + Iter 1: RMS(Cart)= 0.0000362882 RMS(Int)= 0.0001098749 + Iter 2: RMS(Cart)= 0.0000198895 RMS(Int)= 0.0000602220 + Iter 3: RMS(Cart)= 0.0000109013 RMS(Int)= 0.0000330075 + Iter 4: RMS(Cart)= 0.0000059750 RMS(Int)= 0.0000180912 + Iter 5: RMS(Cart)= 0.0000032749 RMS(Int)= 0.0000099157 + Iter 6: RMS(Cart)= 0.0000017949 RMS(Int)= 0.0000054348 + Iter 7: RMS(Cart)= 0.0000009838 RMS(Int)= 0.0000029788 + Iter 8: RMS(Cart)= 0.0000005392 RMS(Int)= 0.0000016326 + Iter 9: RMS(Cart)= 0.0000002955 RMS(Int)= 0.0000008948 + Iter 10: RMS(Cart)= 0.0000001620 RMS(Int)= 0.0000004905 + Iter 11: RMS(Cart)= 0.0000000888 RMS(Int)= 0.0000002688 + Iter 12: RMS(Cart)= 0.0000000487 RMS(Int)= 0.0000001473 + Iter 13: RMS(Cart)= 0.0000000267 RMS(Int)= 0.0000000808 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0027811162 0.0000050000 NO + RMS gradient 0.0008026124 0.0001000000 NO + MAX gradient 0.0040184100 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1958159461 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0051 Max(Angles) 0.87 + Max(Dihed) 11.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3951 -0.000133 0.0002 1.3954 + 2. B(C 2,C 1) 1.3832 -0.000196 0.0002 1.3834 + 3. B(C 3,C 2) 1.3935 0.000637 -0.0014 1.3921 + 4. B(C 4,C 3) 1.3924 0.000032 -0.0003 1.3922 + 5. B(H 5,C 1) 1.0814 -0.000056 0.0001 1.0815 + 6. B(H 6,C 2) 1.0827 -0.000059 0.0001 1.0828 + 7. B(H 7,C 4) 1.0827 0.000065 -0.0002 1.0825 + 8. B(C 8,C 3) 1.5128 0.000928 -0.0022 1.5106 + 9. B(C 9,C 8) 1.3087 -0.001926 0.0009 1.3096 + 10. B(H 10,C 9) 1.0837 0.001760 -0.0051 1.0786 + 11. B(H 11,C 8) 1.0861 -0.000251 0.0006 1.0867 + 12. B(H 12,C 9) 1.0817 -0.000154 0.0002 1.0819 + 13. B(C 13,C 0) 1.4967 -0.000084 0.0002 1.4969 + 14. B(H 14,C 13) 1.0844 -0.000054 0.0001 1.0845 + 15. B(C 15,C 13) 1.3133 -0.000215 0.0002 1.3135 + 16. B(H 16,C 15) 1.0803 -0.000038 0.0001 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000018 0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 -0.000133 0.0002 1.3952 + 19. B(C 18,C 4) 1.3835 -0.000150 0.0002 1.3838 + 20. B(H 19,C 18) 1.0826 -0.000048 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.14 -0.000002 -0.01 119.13 + 22. A(C 1,C 0,C 18) 117.93 -0.000040 0.04 117.97 + 23. A(C 1,C 0,C 13) 122.93 0.000040 -0.03 122.91 + 24. A(C 0,C 1,C 2) 120.87 -0.000099 0.04 120.91 + 25. A(C 0,C 1,H 5) 120.06 0.000084 -0.03 120.03 + 26. A(C 2,C 1,H 5) 119.06 0.000013 -0.00 119.06 + 27. A(C 1,C 2,H 6) 119.46 -0.000201 0.07 119.53 + 28. A(C 1,C 2,C 3) 121.03 0.000385 -0.12 120.91 + 29. A(C 3,C 2,H 6) 119.50 -0.000186 0.06 119.56 + 30. A(C 2,C 3,C 8) 121.31 0.001087 0.04 121.34 + 31. A(C 4,C 3,C 8) 120.18 -0.000659 0.41 120.59 + 32. A(C 2,C 3,C 4) 118.19 -0.000706 0.33 118.52 + 33. A(C 3,C 4,H 7) 119.63 -0.000149 0.06 119.68 + 34. A(H 7,C 4,C 18) 119.64 -0.000156 0.06 119.70 + 35. A(C 3,C 4,C 18) 120.73 0.000303 -0.11 120.62 + 36. A(C 3,C 8,C 9) 124.18 -0.001917 0.87 125.06 + 37. A(C 3,C 8,H 11) 115.89 0.002021 -0.30 115.60 + 38. A(C 9,C 8,H 11) 119.50 -0.000582 0.51 120.01 + 39. A(H 10,C 9,H 12) 115.43 -0.000916 0.36 115.79 + 40. A(C 8,C 9,H 10) 122.81 0.001482 -0.51 122.30 + 41. A(C 8,C 9,H 12) 121.73 -0.000600 0.19 121.92 + 42. A(C 0,C 13,H 14) 114.15 0.000017 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000069 0.02 126.89 + 44. A(H 14,C 13,C 15) 118.97 0.000052 -0.02 118.95 + 45. A(C 13,C 15,H 16) 123.14 0.000058 -0.02 123.12 + 46. A(C 13,C 15,H 17) 121.26 -0.000075 0.02 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000017 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 0.000099 -0.01 121.18 + 49. A(C 0,C 18,H 19) 119.32 -0.000049 0.01 119.32 + 50. A(C 4,C 18,H 19) 119.49 -0.000052 0.00 119.49 + 51. D(C 2,C 1,C 0,C 13) 179.99 0.000007 0.01 180.00 + 52. D(C 2,C 1,C 0,C 18) -0.42 -0.000228 0.42 0.00 + 53. D(H 5,C 1,C 0,C 13) -0.60 -0.000225 0.47 -0.14 + 54. D(H 5,C 1,C 0,C 18) 178.99 -0.000460 0.88 179.87 + 55. D(C 3,C 2,C 1,H 5) 179.41 -0.000319 0.47 179.89 + 56. D(C 3,C 2,C 1,C 0) -1.17 -0.000548 0.93 -0.25 + 57. D(H 6,C 2,C 1,H 5) 0.16 -0.000105 -0.03 0.13 + 58. D(H 6,C 2,C 1,C 0) 179.57 -0.000335 0.43 180.00 + 59. D(C 4,C 3,C 2,H 6) -177.99 0.001089 -1.79 -179.78 + 60. D(C 4,C 3,C 2,C 1) 2.76 0.001303 -2.30 0.46 + 61. D(C 8,C 3,C 2,H 6) -4.56 -0.001732 3.15 -1.41 + 62. D(C 8,C 3,C 2,C 1) 176.19 -0.001519 2.64 178.83 + 63. D(H 7,C 4,C 3,C 2) 177.93 -0.001078 1.87 179.80 + 64. D(H 7,C 4,C 3,C 8) 4.42 0.001591 -2.97 1.45 + 65. D(C 18,C 4,C 3,C 2) -2.80 -0.001326 2.38 -0.42 + 66. D(C 18,C 4,C 3,C 8) -176.31 0.001344 -2.46 -178.77 + 67. D(C 9,C 8,C 3,C 2) 98.18 0.003503 0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -88.52 0.000626 5.03 -83.49 + 69. D(H 11,C 8,C 3,C 2) -89.34 -0.000756 6.19 -83.14 + 70. D(H 11,C 8,C 3,C 4) 83.97 -0.003633 11.22 95.18 + 71. D(H 10,C 9,C 8,C 3) -5.17 -0.002623 4.57 -0.60 + 72. D(H 10,C 9,C 8,H 11) -177.39 0.001603 -1.71 -179.10 + 73. D(H 12,C 9,C 8,C 3) 177.11 -0.001494 1.51 178.63 + 74. D(H 12,C 9,C 8,H 11) 4.88 0.002732 -4.76 0.12 + 75. D(H 14,C 13,C 0,C 1) 179.13 -0.000095 0.14 179.27 + 76. D(H 14,C 13,C 0,C 18) -0.45 0.000143 -0.28 -0.73 + 77. D(C 15,C 13,C 0,C 1) -0.96 -0.000098 0.15 -0.81 + 78. D(C 15,C 13,C 0,C 18) 179.45 0.000140 -0.27 179.19 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000013 0.02 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.89 -0.000017 0.04 179.93 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000008 0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.08 -0.000012 0.03 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.37 0.000200 -0.34 0.03 + 84. D(H 19,C 18,C 4,C 3) -179.18 0.000417 -0.73 -179.90 + 85. D(H 19,C 18,C 0,C 1) -179.18 0.000392 -0.72 -179.89 + 86. D(H 19,C 18,C 0,C 13) 0.43 0.000166 -0.32 0.11 + 87. D(C 0,C 18,C 4,C 3) 1.28 0.000609 -1.11 0.17 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000025 0.06 180.04 + 89. D(C 0,C 18,C 4,H 7) -179.45 0.000362 -0.60 -180.05 + 90. D(H 19,C 18,C 4,H 7) 0.09 0.000170 -0.22 -0.12 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.336264 -1.362948 -0.184032 + C -0.805423 -0.897111 0.468840 + C -1.126943 0.448400 0.464952 + C -0.317684 1.375656 -0.185914 + C 0.820478 0.915533 -0.842662 + H -1.454484 -1.590890 0.985503 + H -2.018501 0.785406 0.978694 + H 1.462735 1.618244 -1.358001 + C -0.677578 2.842492 -0.215899 + C -0.181805 3.750926 0.586643 + H 0.534537 3.510740 1.356347 + H -1.386700 3.132183 -0.986635 + H -0.457743 4.794160 0.509566 + C 0.726765 -2.807799 -0.208611 + H 1.633203 -3.012996 -0.767473 + C 0.093918 -3.805516 0.365185 + H -0.813018 -3.677900 0.938267 + H 0.459310 -4.820150 0.288845 + C 1.141109 -0.430575 -0.839123 + H 2.031559 -0.767854 -1.354490 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.635447 -2.575599 -0.347769 + 1 C 6.0000 0 12.011 -1.522028 -1.695295 0.885979 + 2 C 6.0000 0 12.011 -2.129613 0.847354 0.878633 + 3 C 6.0000 0 12.011 -0.600335 2.599614 -0.351326 + 4 C 6.0000 0 12.011 1.550479 1.730106 -1.592401 + 5 H 1.0000 0 1.008 -2.748576 -3.006346 1.862330 + 6 H 1.0000 0 1.008 -3.814414 1.484202 1.849464 + 7 H 1.0000 0 1.008 2.764169 3.058038 -2.566250 + 8 C 6.0000 0 12.011 -1.280437 5.371531 -0.407989 + 9 C 6.0000 0 12.011 -0.343562 7.088223 1.108594 + 10 H 1.0000 0 1.008 1.010129 6.634337 2.563124 + 11 H 1.0000 0 1.008 -2.620482 5.918968 -1.864470 + 12 H 1.0000 0 1.008 -0.865010 9.059649 0.962939 + 13 C 6.0000 0 12.011 1.373387 -5.305972 -0.394219 + 14 H 1.0000 0 1.008 3.086306 -5.693737 -1.450315 + 15 C 6.0000 0 12.011 0.177479 -7.191384 0.690099 + 16 H 1.0000 0 1.008 -1.536382 -6.950223 1.773067 + 17 H 1.0000 0 1.008 0.867971 -9.108763 0.545838 + 18 C 6.0000 0 12.011 2.156383 -0.813669 -1.585712 + 19 H 1.0000 0 1.008 3.839090 -1.451034 -2.559615 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395239400696 0.00000000 0.00000000 + C 2 1 0 1.383398858580 120.90357593 0.00000000 + C 3 2 1 1.392239301967 120.93047251 359.74602657 + C 4 3 2 1.392280728292 118.39753921 0.45321424 + H 2 1 3 1.081457127140 120.03092119 179.86097940 + H 3 2 1 1.082764674879 119.52210325 179.98808958 + H 5 4 3 1.082530094154 119.67190053 179.81362110 + C 4 3 2 1.510638564765 121.16499900 178.82225339 + C 9 4 3 1.309624878000 124.83355737 98.18182264 + H 10 9 4 1.078554851795 122.29497841 359.44257304 + H 9 4 3 1.086650428510 115.36664124 276.82509458 + H 10 9 4 1.081859080981 121.91629137 178.66621211 + C 1 2 3 1.496893207778 122.91665089 180.00105579 + H 14 1 2 1.084463604473 114.15129948 179.26984960 + C 14 1 2 1.313459954142 126.89377015 359.18954805 + H 16 14 1 1.080389894873 123.12475875 0.00000000 + H 16 14 1 1.081120048671 121.27897819 180.03074801 + C 5 4 3 1.383770914345 120.64363547 359.58860287 + H 19 5 4 1.082710472691 119.49711095 180.09976649 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636620358571 0.00000000 0.00000000 + C 2 1 0 2.614244976696 120.90357593 0.00000000 + C 3 2 1 2.630950993599 120.93047251 359.74602657 + C 4 3 2 2.631029278008 118.39753921 0.45321424 + H 2 1 3 2.043657795871 120.03092119 179.86097940 + H 3 2 1 2.046128703005 119.52210325 179.98808958 + H 5 4 3 2.045685409680 119.67190053 179.81362110 + C 4 3 2 2.854693174746 121.16499900 178.82225339 + C 9 4 3 2.474832357591 124.83355737 98.18182264 + H 10 9 4 2.038173290305 122.29497841 359.44257304 + H 9 4 3 2.053471713192 115.36664124 276.82509458 + H 10 9 4 2.044417378551 121.91629137 178.66621211 + C 1 2 3 2.828718214427 122.91665089 180.00105579 + H 14 1 2 2.049339214660 114.15129948 179.26984960 + C 14 1 2 2.482079601201 126.89377015 359.18954805 + H 16 14 1 2.041641019166 123.12475875 0.00000000 + H 16 14 1 2.043020809881 121.27897819 180.03074801 + C 5 4 3 2.614948060197 120.64363547 359.58860287 + H 19 5 4 2.046026275715 119.49711095 180.09976649 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7665996229 0.000000000000 0.00931080 0.00040788 0.0265542 0.7000 + 1 -379.7674839797 -0.000884356812 0.00929280 0.00040347 0.0227440 0.7000 + ***Turning on DIIS*** + 2 -379.7682816472 -0.000797667496 0.02650648 0.00114235 0.0189603 0.0000 + 3 -379.7718390342 -0.003557387012 0.01413866 0.00058853 0.0082010 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77125870 0.0005803338 0.002020 0.002020 0.004406 0.000197 + *** Restarting incremental Fock matrix formation *** + 5 -379.77130785 -0.0000491454 0.000488 0.000630 0.000934 0.000062 + 6 -379.77131344 -0.0000055980 0.000223 0.000541 0.000910 0.000053 + 7 -379.77131500 -0.0000015516 0.000017 0.000022 0.000069 0.000003 + 8 -379.77131500 -0.0000000084 0.000008 0.000020 0.000045 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77131501 Eh -10334.10286 eV + Last Energy change ... -1.9875e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3541e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771315005858 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000003772 0.000012308 -0.000096358 + 2 C : -0.000054945 0.000018182 0.000055927 + 3 C : 0.000676452 -0.000112489 -0.000570273 + 4 C : -0.000650601 -0.000022359 0.001518462 + 5 C : -0.000424501 0.000421148 -0.001105226 + 6 H : -0.000060585 -0.000016749 -0.000076164 + 7 H : 0.000047312 0.000075726 0.000182378 + 8 H : 0.000112266 -0.000056893 0.000107209 + 9 C : -0.000342049 -0.001175493 0.000821755 + 10 C : 0.000824175 -0.000414082 0.002730300 + 11 H : -0.001726228 0.000868740 -0.002410894 + 12 H : 0.000992921 0.000000723 -0.000961937 + 13 H : 0.000604726 0.000459822 -0.000246757 + 14 C : 0.000045347 0.000012746 -0.000002158 + 15 H : 0.000025886 -0.000011122 -0.000007705 + 16 C : -0.000019023 -0.000029918 0.000025265 + 17 H : -0.000006718 0.000007370 0.000015360 + 18 H : 0.000002292 -0.000016534 -0.000004551 + 19 C : -0.000053009 -0.000044196 0.000078792 + 20 H : 0.000010054 0.000023071 -0.000053424 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0052719929 +RMS gradient ... 0.0006806114 +MAX gradient ... 0.0027303001 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.891 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.742 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771315006 Eh +Current gradient norm .... 0.005271993 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991407519 +Lowest eigenvalues of augmented Hessian: + -0.000303032 0.012113226 0.014251416 0.021370067 0.024714359 +Length of the computed step .... 0.131943245 +The final length of the internal step .... 0.131943245 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0139080392 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0266949928 RMS(Int)= 2.0893180518 + Iter 1: RMS(Cart)= 0.0006743645 RMS(Int)= 0.0004746878 + Iter 2: RMS(Cart)= 0.0000321968 RMS(Int)= 0.0000244502 + Iter 3: RMS(Cart)= 0.0000022529 RMS(Int)= 0.0000015762 + Iter 4: RMS(Cart)= 0.0000001097 RMS(Int)= 0.0000000888 + Iter 5: RMS(Cart)= 0.0000000077 RMS(Int)= 0.0000000054 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000187579 RMS(Int)= 0.0000572081 + Iter 1: RMS(Cart)= 0.0000103622 RMS(Int)= 0.0000316028 + Iter 2: RMS(Cart)= 0.0000057243 RMS(Int)= 0.0000174580 + Iter 3: RMS(Cart)= 0.0000031622 RMS(Int)= 0.0000096441 + Iter 4: RMS(Cart)= 0.0000017469 RMS(Int)= 0.0000053276 + Iter 5: RMS(Cart)= 0.0000009650 RMS(Int)= 0.0000029431 + Iter 6: RMS(Cart)= 0.0000005331 RMS(Int)= 0.0000016258 + Iter 7: RMS(Cart)= 0.0000002945 RMS(Int)= 0.0000008981 + Iter 8: RMS(Cart)= 0.0000001627 RMS(Int)= 0.0000004961 + Iter 9: RMS(Cart)= 0.0000000899 RMS(Int)= 0.0000002741 + Iter 10: RMS(Cart)= 0.0000000496 RMS(Int)= 0.0000001514 + Iter 11: RMS(Cart)= 0.0000000274 RMS(Int)= 0.0000000836 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011545535 0.0000050000 NO + RMS gradient 0.0004761678 0.0001000000 NO + MAX gradient 0.0030604785 0.0003000000 NO + RMS step 0.0139080392 0.0020000000 NO + MAX step 0.0840257783 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0045 Max(Angles) 0.33 + Max(Dihed) 4.81 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3952 0.000037 0.0000 1.3952 + 2. B(C 2,C 1) 1.3834 0.000011 0.0001 1.3834 + 3. B(C 3,C 2) 1.3922 -0.000517 0.0003 1.3925 + 4. B(C 4,C 3) 1.3923 0.000095 -0.0001 1.3921 + 5. B(H 5,C 1) 1.0815 0.000011 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0828 0.000071 -0.0002 1.0826 + 7. B(H 7,C 4) 1.0825 -0.000021 -0.0000 1.0825 + 8. B(C 8,C 3) 1.5106 -0.000336 0.0000 1.5107 + 9. B(C 9,C 8) 1.3096 0.000566 -0.0006 1.3090 + 10. B(H 10,C 9) 1.0786 -0.003060 0.0045 1.0830 + 11. B(H 11,C 8) 1.0867 0.000035 -0.0001 1.0866 + 12. B(H 12,C 9) 1.0819 0.000307 -0.0005 1.0814 + 13. B(C 13,C 0) 1.4969 0.000048 -0.0000 1.4969 + 14. B(H 14,C 13) 1.0845 0.000028 -0.0001 1.0844 + 15. B(C 15,C 13) 1.3135 0.000057 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000015 -0.0000 1.0803 + 17. B(H 17,C 15) 1.0811 0.000017 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3951 -0.000045 0.0001 1.3952 + 19. B(C 18,C 4) 1.3838 0.000005 0.0000 1.3838 + 20. B(H 19,C 18) 1.0827 0.000027 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.14 0.000028 -0.01 119.13 + 22. A(C 1,C 0,C 18) 117.95 -0.000067 0.02 117.96 + 23. A(C 1,C 0,C 13) 122.92 0.000038 -0.01 122.91 + 24. A(C 0,C 1,C 2) 120.90 -0.000026 0.01 120.91 + 25. A(C 0,C 1,H 5) 120.03 0.000016 -0.01 120.02 + 26. A(C 2,C 1,H 5) 119.07 0.000009 -0.00 119.06 + 27. A(C 1,C 2,H 6) 119.52 -0.000022 0.02 119.54 + 28. A(C 1,C 2,C 3) 120.93 0.000109 -0.05 120.88 + 29. A(C 3,C 2,H 6) 119.55 -0.000087 0.03 119.58 + 30. A(C 2,C 3,C 8) 121.16 0.001304 -0.26 120.91 + 31. A(C 4,C 3,C 8) 120.42 -0.001332 0.33 120.75 + 32. A(C 2,C 3,C 4) 118.40 0.000018 0.05 118.45 + 33. A(C 3,C 4,H 7) 119.67 0.000100 -0.00 119.67 + 34. A(H 7,C 4,C 18) 119.68 -0.000066 0.03 119.71 + 35. A(C 3,C 4,C 18) 120.64 -0.000035 -0.02 120.62 + 36. A(C 3,C 8,C 9) 124.83 0.001226 -0.06 124.77 + 37. A(C 3,C 8,H 11) 115.37 -0.000876 0.14 115.51 + 38. A(C 9,C 8,H 11) 119.79 -0.000366 0.21 119.99 + 39. A(H 10,C 9,H 12) 115.78 -0.000278 0.14 115.92 + 40. A(C 8,C 9,H 10) 122.29 -0.000020 -0.12 122.18 + 41. A(C 8,C 9,H 12) 121.92 0.000287 -0.03 121.89 + 42. A(C 0,C 13,H 14) 114.15 0.000016 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000018 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000002 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000007 -0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000004 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000002 -0.00 115.59 + 48. A(C 0,C 18,C 4) 121.18 0.000000 -0.01 121.17 + 49. A(C 0,C 18,H 19) 119.33 0.000039 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.50 -0.000039 0.01 119.51 + 51. D(C 2,C 1,C 0,C 13) -180.00 -0.000016 0.06 -179.94 + 52. D(C 2,C 1,C 0,C 18) 0.00 -0.000020 0.10 0.11 + 53. D(H 5,C 1,C 0,C 13) -0.14 -0.000061 0.26 0.12 + 54. D(H 5,C 1,C 0,C 18) 179.86 -0.000065 0.30 180.16 + 55. D(C 3,C 2,C 1,H 5) 179.88 0.000009 0.04 179.92 + 56. D(C 3,C 2,C 1,C 0) -0.25 -0.000036 0.23 -0.02 + 57. D(H 6,C 2,C 1,H 5) 0.13 0.000039 -0.16 -0.03 + 58. D(H 6,C 2,C 1,C 0) 179.99 -0.000006 0.04 180.02 + 59. D(C 4,C 3,C 2,H 6) -179.79 0.000077 -0.42 -180.21 + 60. D(C 4,C 3,C 2,C 1) 0.45 0.000107 -0.62 -0.16 + 61. D(C 8,C 3,C 2,H 6) -1.42 -0.000378 1.56 0.14 + 62. D(C 8,C 3,C 2,C 1) 178.82 -0.000349 1.36 180.18 + 63. D(H 7,C 4,C 3,C 2) 179.81 -0.000075 0.46 180.27 + 64. D(H 7,C 4,C 3,C 8) 1.43 0.000333 -1.43 0.00 + 65. D(C 18,C 4,C 3,C 2) -0.41 -0.000124 0.68 0.27 + 66. D(C 18,C 4,C 3,C 8) -178.79 0.000284 -1.21 -180.00 + 67. D(C 9,C 8,C 3,C 2) 98.18 0.000118 0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -83.48 -0.000324 1.98 -81.51 + 69. D(H 11,C 8,C 3,C 2) -83.17 -0.000711 2.84 -80.34 + 70. D(H 11,C 8,C 3,C 4) 95.16 -0.001152 4.81 99.98 + 71. D(H 10,C 9,C 8,C 3) -0.56 -0.000086 0.96 0.41 + 72. D(H 10,C 9,C 8,H 11) -179.14 0.000782 -2.01 -181.16 + 73. D(H 12,C 9,C 8,C 3) 178.67 -0.001026 2.62 181.28 + 74. D(H 12,C 9,C 8,H 11) 0.08 -0.000158 -0.36 -0.28 + 75. D(H 14,C 13,C 0,C 1) 179.27 -0.000007 0.07 179.34 + 76. D(H 14,C 13,C 0,C 18) -0.73 -0.000003 0.03 -0.71 + 77. D(C 15,C 13,C 0,C 1) -0.81 -0.000013 0.09 -0.72 + 78. D(C 15,C 13,C 0,C 18) 179.19 -0.000010 0.05 179.23 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000005 0.01 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.93 -0.000012 0.03 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000001 0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000008 0.02 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.04 0.000002 -0.04 -0.00 + 84. D(H 19,C 18,C 4,C 3) -179.90 0.000031 -0.18 -180.08 + 85. D(H 19,C 18,C 0,C 1) -179.89 0.000041 -0.21 -180.10 + 86. D(H 19,C 18,C 0,C 13) 0.11 0.000038 -0.17 -0.06 + 87. D(C 0,C 18,C 4,C 3) 0.17 0.000071 -0.36 -0.19 + 88. D(C 4,C 18,C 0,C 13) -179.96 -0.000002 0.00 -179.96 + 89. D(C 0,C 18,C 4,H 7) 179.95 0.000022 -0.14 179.81 + 90. D(H 19,C 18,C 4,H 7) -0.13 -0.000017 0.04 -0.09 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337000 -1.360110 -0.185265 + C -0.809153 -0.893149 0.458823 + C -1.133880 0.451587 0.445720 + C -0.325028 1.376030 -0.210372 + C 0.822020 0.916024 -0.851351 + H -1.457665 -1.585131 0.978503 + H -2.028578 0.789548 0.952990 + H 1.467471 1.618023 -1.363640 + C -0.678484 2.844718 -0.221527 + C -0.165136 3.740358 0.583342 + H 0.575218 3.486381 1.331907 + H -1.432918 3.137238 -0.946719 + H -0.466304 4.778415 0.549399 + C 0.729895 -2.804397 -0.200566 + H 1.640462 -3.010605 -0.752193 + C 0.094568 -3.800659 0.372997 + H -0.816758 -3.672054 0.938767 + H 0.462124 -4.814995 0.303808 + C 1.144704 -0.429588 -0.839548 + H 2.040439 -0.767635 -1.345076 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.636838 -2.570235 -0.350099 + 1 C 6.0000 0 12.011 -1.529077 -1.687807 0.867050 + 2 C 6.0000 0 12.011 -2.142722 0.853376 0.842289 + 3 C 6.0000 0 12.011 -0.614213 2.600321 -0.397546 + 4 C 6.0000 0 12.011 1.553393 1.731034 -1.608820 + 5 H 1.0000 0 1.008 -2.754587 -2.995463 1.849103 + 6 H 1.0000 0 1.008 -3.833458 1.492030 1.800890 + 7 H 1.0000 0 1.008 2.773118 3.057620 -2.576906 + 8 C 6.0000 0 12.011 -1.282148 5.375738 -0.418625 + 9 C 6.0000 0 12.011 -0.312061 7.068253 1.102357 + 10 H 1.0000 0 1.008 1.087005 6.588305 2.516940 + 11 H 1.0000 0 1.008 -2.707823 5.928520 -1.789039 + 12 H 1.0000 0 1.008 -0.881186 9.029895 1.038214 + 13 C 6.0000 0 12.011 1.379303 -5.299543 -0.379015 + 14 H 1.0000 0 1.008 3.100024 -5.689219 -1.421438 + 15 C 6.0000 0 12.011 0.178708 -7.182204 0.704861 + 16 H 1.0000 0 1.008 -1.543449 -6.939176 1.774013 + 17 H 1.0000 0 1.008 0.873288 -9.099022 0.574113 + 18 C 6.0000 0 12.011 2.163177 -0.811804 -1.586515 + 19 H 1.0000 0 1.008 3.855872 -1.450619 -2.541826 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395194344171 0.00000000 0.00000000 + C 2 1 0 1.383450462624 120.91584627 0.00000000 + C 3 2 1 1.392585321520 120.88954040 359.97042605 + C 4 3 2 1.392184570777 118.43270816 359.84070889 + H 2 1 3 1.081422311793 120.02139570 180.05107469 + H 3 2 1 1.082601565712 119.53687281 180.01047037 + H 5 4 3 1.082520137355 119.66128621 180.27782877 + C 4 3 2 1.510661789547 120.86169916 180.14504704 + C 9 4 3 1.309011685584 124.67380581 98.18181323 + H 10 9 4 1.083040971398 122.18173069 0.40046647 + H 9 4 3 1.086573976522 115.41140546 279.67106044 + H 10 9 4 1.081395054298 121.88884532 181.27840301 + C 1 2 3 1.496852612791 122.90762797 180.06413366 + H 14 1 2 1.084409934970 114.14714754 179.34070133 + C 14 1 2 1.313450397715 126.90159204 359.28070349 + H 16 14 1 1.080347772801 123.12225355 0.00000000 + H 16 14 1 1.081093319235 121.28321395 180.03127009 + C 5 4 3 1.383812139966 120.63038034 0.26873991 + H 19 5 4 1.082671099672 119.50861752 179.91609715 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636535214078 0.00000000 0.00000000 + C 2 1 0 2.614342494207 120.91584627 0.00000000 + C 3 2 1 2.631604875791 120.88954040 359.97042605 + C 4 3 2 2.630847566639 118.43270816 359.84070889 + H 2 1 3 2.043592004400 120.02139570 180.05107469 + H 3 2 1 2.045820471351 119.53687281 180.01047037 + H 5 4 3 2.045666594055 119.66128621 180.27782877 + C 4 3 2 2.854737063223 120.86169916 180.14504704 + C 9 4 3 2.473673591856 124.67380581 98.18181323 + H 10 9 4 2.046650827758 122.18173069 0.40046647 + H 9 4 3 2.053327239873 115.41140546 279.67106044 + H 10 9 4 2.043540495201 121.88884532 181.27840301 + C 1 2 3 2.828641501019 122.90762797 180.06413366 + H 14 1 2 2.049237793997 114.14714754 179.34070133 + C 14 1 2 2.482061542172 126.90159204 359.28070349 + H 16 14 1 2.041561419985 123.12225355 0.00000000 + H 16 14 1 2.042970298566 121.28321395 180.03127009 + C 5 4 3 2.615025965332 120.63038034 0.26873991 + H 19 5 4 2.045951871491 119.50861752 179.91609715 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7703960234 0.000000000000 0.00432185 0.00019163 0.0121116 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77059327 -0.0001972495 0.001788 0.001788 0.014358 0.000632 + *** Restarting incremental Fock matrix formation *** + 2 -379.77129195 -0.0006986814 0.002192 0.002779 0.006815 0.000294 + 3 -379.77141803 -0.0001260734 0.000992 0.002219 0.004846 0.000210 + 4 -379.77144547 -0.0000274454 0.000078 0.000113 0.000313 0.000014 + 5 -379.77144567 -0.0000002004 0.000033 0.000051 0.000197 0.000009 + 6 -379.77144571 -0.0000000326 0.000016 0.000019 0.000036 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77144571 Eh -10334.10641 eV + Last Energy change ... -2.2278e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7152e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771445708403 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000111047 -0.000003805 0.000117477 + 2 C : 0.000108719 -0.000215510 -0.000066646 + 3 C : 0.000867929 0.000347460 0.000855863 + 4 C : -0.003314375 -0.000817057 -0.000561957 + 5 C : 0.000289532 0.000460588 -0.000306703 + 6 H : 0.000023013 0.000017678 -0.000004811 + 7 H : 0.000067952 -0.000016358 -0.000002747 + 8 H : 0.000043510 -0.000045887 0.000034681 + 9 C : 0.003560220 0.000895844 0.000018023 + 10 C : -0.001183330 0.000661374 -0.001550874 + 11 H : 0.000308797 -0.000556919 0.001142006 + 12 H : -0.000163708 -0.000514243 -0.000049732 + 13 H : -0.000471695 -0.000270046 0.000452987 + 14 C : 0.000010871 0.000021411 -0.000059445 + 15 H : -0.000028929 -0.000002137 -0.000001609 + 16 C : -0.000007622 -0.000043940 0.000038639 + 17 H : 0.000017942 0.000005367 -0.000016680 + 18 H : -0.000006982 0.000001664 0.000009678 + 19 C : -0.000012743 0.000045063 -0.000053614 + 20 H : 0.000001946 0.000029455 0.000005463 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0058570444 +RMS gradient ... 0.0007561412 +MAX gradient ... 0.0035602199 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.905 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.757 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771445708 Eh +Current gradient norm .... 0.005857044 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999541724 +Lowest eigenvalues of augmented Hessian: + -0.000046381 0.011964425 0.012568554 0.021372740 0.024783776 +Length of the computed step .... 0.030285012 +The final length of the internal step .... 0.030285012 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0031923206 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0061682026 RMS(Int)= 0.0031910142 + Iter 1: RMS(Cart)= 0.0000399557 RMS(Int)= 0.0000294370 + Iter 2: RMS(Cart)= 0.0000003898 RMS(Int)= 0.0000002654 + Iter 3: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000051 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000388187 RMS(Int)= 0.0001176372 + Iter 1: RMS(Cart)= 0.0000214382 RMS(Int)= 0.0000649667 + Iter 2: RMS(Cart)= 0.0000118395 RMS(Int)= 0.0000358787 + Iter 3: RMS(Cart)= 0.0000065385 RMS(Int)= 0.0000198144 + Iter 4: RMS(Cart)= 0.0000036110 RMS(Int)= 0.0000109428 + Iter 5: RMS(Cart)= 0.0000019942 RMS(Int)= 0.0000060433 + Iter 6: RMS(Cart)= 0.0000011013 RMS(Int)= 0.0000033375 + Iter 7: RMS(Cart)= 0.0000006082 RMS(Int)= 0.0000018432 + Iter 8: RMS(Cart)= 0.0000003359 RMS(Int)= 0.0000010179 + Iter 9: RMS(Cart)= 0.0000001855 RMS(Int)= 0.0000005622 + Iter 10: RMS(Cart)= 0.0000001024 RMS(Int)= 0.0000003105 + Iter 11: RMS(Cart)= 0.0000000566 RMS(Int)= 0.0000001715 + Iter 12: RMS(Cart)= 0.0000000312 RMS(Int)= 0.0000000947 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001307025 0.0000050000 NO + RMS gradient 0.0002976627 0.0001000000 NO + MAX gradient 0.0011310151 0.0003000000 NO + RMS step 0.0031923206 0.0020000000 NO + MAX step 0.0138883477 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.19 + Max(Dihed) 0.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3952 -0.000083 0.0001 1.3953 + 2. B(C 2,C 1) 1.3835 0.000179 -0.0001 1.3833 + 3. B(C 3,C 2) 1.3926 -0.000302 0.0003 1.3929 + 4. B(C 4,C 3) 1.3922 0.000197 -0.0002 1.3920 + 5. B(H 5,C 1) 1.0814 -0.000027 0.0000 1.0815 + 6. B(H 6,C 2) 1.0826 -0.000063 0.0001 1.0827 + 7. B(H 7,C 4) 1.0825 -0.000020 0.0000 1.0826 + 8. B(C 8,C 3) 1.5107 -0.000270 0.0004 1.5111 + 9. B(C 9,C 8) 1.3090 -0.000614 0.0003 1.3093 + 10. B(H 10,C 9) 1.0830 0.001131 -0.0006 1.0824 + 11. B(H 11,C 8) 1.0866 0.000008 -0.0000 1.0865 + 12. B(H 12,C 9) 1.0814 -0.000142 0.0001 1.0815 + 13. B(C 13,C 0) 1.4969 0.000013 -0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000023 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000040 -0.0000 1.3134 + 16. B(H 16,C 15) 1.0803 -0.000023 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000005 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3951 0.000090 -0.0001 1.3951 + 19. B(C 18,C 4) 1.3838 -0.000040 0.0000 1.3838 + 20. B(H 19,C 18) 1.0827 -0.000010 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.13 -0.000001 -0.00 119.13 + 22. A(C 1,C 0,C 18) 117.96 0.000011 0.00 117.96 + 23. A(C 1,C 0,C 13) 122.91 -0.000010 -0.00 122.91 + 24. A(C 0,C 1,C 2) 120.92 0.000011 -0.00 120.92 + 25. A(C 0,C 1,H 5) 120.02 -0.000008 0.00 120.02 + 26. A(C 2,C 1,H 5) 119.06 -0.000004 0.00 119.06 + 27. A(C 1,C 2,H 6) 119.54 0.000027 -0.00 119.54 + 28. A(C 1,C 2,C 3) 120.89 -0.000056 0.00 120.89 + 29. A(C 3,C 2,H 6) 119.57 0.000029 0.00 119.57 + 30. A(C 2,C 3,C 8) 120.86 0.000950 -0.13 120.73 + 31. A(C 4,C 3,C 8) 120.70 -0.001085 0.19 120.89 + 32. A(C 2,C 3,C 4) 118.43 0.000133 -0.01 118.42 + 33. A(C 3,C 4,H 7) 119.66 0.000105 -0.01 119.65 + 34. A(H 7,C 4,C 18) 119.71 -0.000001 0.01 119.71 + 35. A(C 3,C 4,C 18) 120.63 -0.000104 0.01 120.64 + 36. A(C 3,C 8,C 9) 124.67 0.001109 -0.19 124.49 + 37. A(C 3,C 8,H 11) 115.41 -0.001080 0.17 115.58 + 38. A(C 9,C 8,H 11) 119.90 -0.000048 -0.01 119.89 + 39. A(H 10,C 9,H 12) 115.92 0.000137 -0.01 115.92 + 40. A(C 8,C 9,H 10) 122.18 -0.000250 0.04 122.22 + 41. A(C 8,C 9,H 12) 121.89 0.000098 -0.02 121.87 + 42. A(C 0,C 13,H 14) 114.15 0.000006 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000004 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000003 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000019 0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000020 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000001 0.00 115.59 + 48. A(C 0,C 18,C 4) 121.17 0.000004 -0.00 121.17 + 49. A(C 0,C 18,H 19) 119.32 0.000025 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.51 -0.000029 0.01 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.94 0.000013 -0.03 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.11 0.000047 -0.01 0.10 + 53. D(H 5,C 1,C 0,C 13) 0.12 0.000035 0.00 0.12 + 54. D(H 5,C 1,C 0,C 18) -179.84 0.000069 0.03 -179.81 + 55. D(C 3,C 2,C 1,H 5) 179.92 0.000056 0.01 179.93 + 56. D(C 3,C 2,C 1,C 0) -0.03 0.000078 0.04 0.01 + 57. D(H 6,C 2,C 1,H 5) -0.04 0.000030 -0.00 -0.04 + 58. D(H 6,C 2,C 1,C 0) -179.99 0.000052 0.03 -179.96 + 59. D(C 4,C 3,C 2,H 6) 179.80 -0.000186 -0.05 179.75 + 60. D(C 4,C 3,C 2,C 1) -0.16 -0.000211 -0.06 -0.22 + 61. D(C 8,C 3,C 2,H 6) 0.10 0.000213 0.31 0.41 + 62. D(C 8,C 3,C 2,C 1) -179.85 0.000187 0.29 -179.56 + 63. D(H 7,C 4,C 3,C 2) -179.72 0.000188 0.04 -179.69 + 64. D(H 7,C 4,C 3,C 8) -0.03 -0.000203 -0.28 -0.30 + 65. D(C 18,C 4,C 3,C 2) 0.27 0.000222 0.05 0.32 + 66. D(C 18,C 4,C 3,C 8) 179.96 -0.000170 -0.26 179.70 + 67. D(C 9,C 8,C 3,C 2) 98.18 -0.001369 0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -81.51 -0.000965 0.34 -81.17 + 69. D(H 11,C 8,C 3,C 2) -80.33 -0.000496 0.05 -80.28 + 70. D(H 11,C 8,C 3,C 4) 99.98 -0.000092 0.39 100.37 + 71. D(H 10,C 9,C 8,C 3) 0.40 -0.000084 0.79 1.19 + 72. D(H 10,C 9,C 8,H 11) 178.85 -0.001006 0.70 179.55 + 73. D(H 12,C 9,C 8,C 3) -178.72 0.001063 -0.70 -179.43 + 74. D(H 12,C 9,C 8,H 11) -0.27 0.000141 -0.80 -1.07 + 75. D(H 14,C 13,C 0,C 1) 179.34 0.000002 0.09 179.43 + 76. D(H 14,C 13,C 0,C 18) -0.71 -0.000032 0.06 -0.64 + 77. D(C 15,C 13,C 0,C 1) -0.72 -0.000003 0.10 -0.62 + 78. D(C 15,C 13,C 0,C 18) 179.23 -0.000037 0.07 179.31 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000006 -0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 0.000000 0.00 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000006 -0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.03 0.000001 0.00 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.00 -0.000036 -0.01 -0.01 + 84. D(H 19,C 18,C 4,C 3) 179.92 -0.000064 -0.01 179.91 + 85. D(H 19,C 18,C 0,C 1) 179.89 -0.000072 -0.01 179.88 + 86. D(H 19,C 18,C 0,C 13) -0.06 -0.000039 0.01 -0.05 + 87. D(C 0,C 18,C 4,C 3) -0.19 -0.000100 -0.01 -0.20 + 88. D(C 4,C 18,C 0,C 13) -179.96 -0.000003 0.01 -179.94 + 89. D(C 0,C 18,C 4,H 7) 179.80 -0.000067 0.00 179.80 + 90. D(H 19,C 18,C 4,H 7) -0.09 -0.000030 0.00 -0.09 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.336927 -1.359481 -0.185307 + C -0.810619 -0.892958 0.456708 + C -1.136496 0.451344 0.441909 + C -0.327838 1.376117 -0.214641 + C 0.820603 0.916408 -0.852980 + H -1.459043 -1.585007 0.976469 + H -2.032114 0.788970 0.947899 + H 1.466146 1.618616 -1.364934 + C -0.682891 2.844883 -0.220274 + C -0.165888 3.735777 0.587937 + H 0.585183 3.480046 1.324208 + H -1.440087 3.141918 -0.940693 + H -0.458026 4.776447 0.552622 + C 0.731485 -2.803309 -0.198199 + H 1.643825 -3.008972 -0.747129 + C 0.095631 -3.799776 0.374342 + H -0.817459 -3.671758 0.937441 + H 0.464510 -4.813754 0.306959 + C 1.144643 -0.428885 -0.839301 + H 2.041507 -0.766629 -1.343035 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.636701 -2.569047 -0.350180 + 1 C 6.0000 0 12.011 -1.531847 -1.687445 0.863053 + 2 C 6.0000 0 12.011 -2.147666 0.852917 0.835086 + 3 C 6.0000 0 12.011 -0.619524 2.600485 -0.405612 + 4 C 6.0000 0 12.011 1.550715 1.731761 -1.611899 + 5 H 1.0000 0 1.008 -2.757191 -2.995228 1.845258 + 6 H 1.0000 0 1.008 -3.840140 1.490937 1.791270 + 7 H 1.0000 0 1.008 2.770615 3.058742 -2.579351 + 8 C 6.0000 0 12.011 -1.290477 5.376049 -0.416257 + 9 C 6.0000 0 12.011 -0.313483 7.059596 1.111040 + 10 H 1.0000 0 1.008 1.105836 6.576334 2.502391 + 11 H 1.0000 0 1.008 -2.721370 5.937365 -1.777653 + 12 H 1.0000 0 1.008 -0.865543 9.026177 1.044303 + 13 C 6.0000 0 12.011 1.382305 -5.297486 -0.374542 + 14 H 1.0000 0 1.008 3.106379 -5.686133 -1.411870 + 15 C 6.0000 0 12.011 0.180716 -7.180536 0.707403 + 16 H 1.0000 0 1.008 -1.544774 -6.938616 1.771506 + 17 H 1.0000 0 1.008 0.877797 -9.096676 0.580068 + 18 C 6.0000 0 12.011 2.163062 -0.810475 -1.586049 + 19 H 1.0000 0 1.008 3.857890 -1.448719 -2.537969 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395238181272 0.00000000 0.00000000 + C 2 1 0 1.383315533377 120.91533147 0.00000000 + C 3 2 1 1.392906902854 120.89520133 0.00000000 + C 4 3 2 1.392022736355 118.41528440 359.78091137 + H 2 1 3 1.081451140087 120.02160451 180.07906192 + H 3 2 1 1.082659034388 119.53347218 180.03135684 + H 5 4 3 1.082551955718 119.64453842 180.31678938 + C 4 3 2 1.511080871685 120.70852419 180.41327348 + C 9 4 3 1.309271095801 124.49340948 98.18181259 + H 10 9 4 1.082405568169 122.21751823 1.17886644 + H 9 4 3 1.086545092302 115.59054723 279.73607466 + H 10 9 4 1.081473619302 121.86714047 180.56121837 + C 1 2 3 1.496823435435 122.90815907 180.03501386 + H 14 1 2 1.084429244865 114.14592010 179.42875685 + C 14 1 2 1.313415200268 126.90250171 359.37863503 + H 16 14 1 1.080371362121 123.12490986 0.00000000 + H 16 14 1 1.081093302763 121.28039374 180.02261190 + C 5 4 3 1.383836210894 120.64389387 0.31664023 + H 19 5 4 1.082674904383 119.51420155 179.90574586 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636618054195 0.00000000 0.00000000 + C 2 1 0 2.614087514883 120.91533147 0.00000000 + C 3 2 1 2.632212576443 120.89520133 0.00000000 + C 4 3 2 2.630541743903 118.41528440 359.78091137 + H 2 1 3 2.043646481981 120.02160451 180.07906192 + H 3 2 1 2.045929071409 119.53347218 180.03135684 + H 5 4 3 2.045726722049 119.64453842 180.31678938 + C 4 3 2 2.855529013691 120.70852419 180.41327348 + C 9 4 3 2.474163806123 124.49340948 98.18181259 + H 10 9 4 2.045450089671 122.21751823 1.17886644 + H 9 4 3 2.053272656607 115.59054723 279.73607466 + H 10 9 4 2.043688961542 121.86714047 180.56121837 + C 1 2 3 2.828586363806 122.90815907 180.03501386 + H 14 1 2 2.049274284409 114.14592010 179.42875685 + C 14 1 2 2.481995028636 126.90250171 359.37863503 + H 16 14 1 2.041605997340 123.12490986 0.00000000 + H 16 14 1 2.042970267438 121.28039374 180.02261190 + C 5 4 3 2.615071452794 120.64389387 0.31664023 + H 19 5 4 2.045959061353 119.51420155 179.90574586 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77142221 -379.7714222073 0.001695 0.001695 0.002663 0.000143 + *** Restarting incremental Fock matrix formation *** + 1 -379.77145738 -0.0000351768 0.000768 0.000746 0.001562 0.000081 + 2 -379.77146604 -0.0000086553 0.000244 0.000384 0.000903 0.000047 + 3 -379.77146749 -0.0000014483 0.000025 0.000036 0.000094 0.000005 + 4 -379.77146751 -0.0000000270 0.000014 0.000025 0.000070 0.000003 + 5 -379.77146752 -0.0000000056 0.000005 0.000006 0.000013 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77146752 Eh -10334.10701 eV + Last Energy change ... 3.8835e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9104e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771467519971 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000161192 -0.000011520 0.000117832 + 2 C : 0.000176550 -0.000165200 -0.000109870 + 3 C : 0.000829991 0.000371256 0.001093182 + 4 C : -0.002627403 -0.000773057 -0.001214947 + 5 C : 0.000296588 0.000040199 -0.000113774 + 6 H : -0.000000186 0.000010622 0.000009661 + 7 H : 0.000004304 -0.000015748 0.000008311 + 8 H : 0.000010670 -0.000011116 0.000015755 + 9 C : 0.003054792 0.000960292 -0.000503833 + 10 C : -0.002209792 -0.000013767 0.000770246 + 11 H : 0.000530848 -0.000194926 0.000213719 + 12 H : -0.000092236 -0.000283941 -0.000081239 + 13 H : 0.000148657 -0.000055012 -0.000158908 + 14 C : -0.000022750 0.000000065 -0.000010335 + 15 H : -0.000012209 -0.000002854 -0.000008892 + 16 C : 0.000030338 0.000003150 0.000003867 + 17 H : 0.000001323 0.000006002 -0.000000622 + 18 H : -0.000005946 0.000003703 0.000001912 + 19 C : 0.000047061 0.000133012 -0.000036216 + 20 H : 0.000000591 -0.000001161 0.000004151 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0052661116 +RMS gradient ... 0.0006798521 +MAX gradient ... 0.0030547920 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771467520 Eh +Current gradient norm .... 0.005266112 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999956763 +Lowest eigenvalues of augmented Hessian: + -0.000008123 0.011955958 0.013204465 0.021372392 0.024777057 +Length of the computed step .... 0.009299428 +The final length of the internal step .... 0.009299428 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009802458 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0020463067 RMS(Int)= 0.0009797767 + Iter 1: RMS(Cart)= 0.0000039109 RMS(Int)= 0.0000020061 + Iter 2: RMS(Cart)= 0.0000000069 RMS(Int)= 0.0000000047 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000180142 RMS(Int)= 0.0000543523 + Iter 1: RMS(Cart)= 0.0000099385 RMS(Int)= 0.0000299865 + Iter 2: RMS(Cart)= 0.0000054832 RMS(Int)= 0.0000165438 + Iter 3: RMS(Cart)= 0.0000030251 RMS(Int)= 0.0000091273 + Iter 4: RMS(Cart)= 0.0000016690 RMS(Int)= 0.0000050356 + Iter 5: RMS(Cart)= 0.0000009208 RMS(Int)= 0.0000027782 + Iter 6: RMS(Cart)= 0.0000005080 RMS(Int)= 0.0000015327 + Iter 7: RMS(Cart)= 0.0000002803 RMS(Int)= 0.0000008456 + Iter 8: RMS(Cart)= 0.0000001546 RMS(Int)= 0.0000004665 + Iter 9: RMS(Cart)= 0.0000000853 RMS(Int)= 0.0000002574 + Iter 10: RMS(Cart)= 0.0000000471 RMS(Int)= 0.0000001420 + Iter 11: RMS(Cart)= 0.0000000260 RMS(Int)= 0.0000000783 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000218116 0.0000050000 NO + RMS gradient 0.0001428026 0.0001000000 NO + MAX gradient 0.0006264970 0.0003000000 NO + RMS step 0.0009802458 0.0020000000 YES + MAX step 0.0037900326 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.14 + Max(Dihed) 0.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3952 -0.000128 0.0001 1.3954 + 2. B(C 2,C 1) 1.3833 0.000132 -0.0001 1.3832 + 3. B(C 3,C 2) 1.3929 -0.000180 0.0002 1.3931 + 4. B(C 4,C 3) 1.3920 0.000240 -0.0002 1.3918 + 5. B(H 5,C 1) 1.0815 -0.000002 0.0000 1.0815 + 6. B(H 6,C 2) 1.0827 -0.000005 0.0000 1.0827 + 7. B(H 7,C 4) 1.0826 -0.000008 0.0000 1.0826 + 8. B(C 8,C 3) 1.5111 0.000064 0.0000 1.5111 + 9. B(C 9,C 8) 1.3093 -0.000274 0.0005 1.3098 + 10. B(H 10,C 9) 1.0824 0.000560 -0.0010 1.0814 + 11. B(H 11,C 8) 1.0865 0.000041 -0.0000 1.0865 + 12. B(H 12,C 9) 1.0815 -0.000088 0.0002 1.0816 + 13. B(C 13,C 0) 1.4968 -0.000012 0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000005 0.0000 1.0845 + 15. B(C 15,C 13) 1.3134 -0.000020 0.0000 1.3134 + 16. B(H 16,C 15) 1.0804 -0.000001 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000006 0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 0.000080 -0.0001 1.3950 + 19. B(C 18,C 4) 1.3838 -0.000096 0.0001 1.3839 + 20. B(H 19,C 18) 1.0827 -0.000001 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.13 -0.000012 0.00 119.13 + 22. A(C 1,C 0,C 18) 117.96 0.000022 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.91 -0.000010 0.00 122.91 + 24. A(C 0,C 1,C 2) 120.92 0.000044 -0.01 120.91 + 25. A(C 0,C 1,H 5) 120.02 -0.000011 0.00 120.02 + 26. A(C 2,C 1,H 5) 119.06 -0.000033 0.00 119.07 + 27. A(C 1,C 2,H 6) 119.53 0.000011 -0.00 119.53 + 28. A(C 1,C 2,C 3) 120.90 -0.000055 0.01 120.91 + 29. A(C 3,C 2,H 6) 119.57 0.000044 -0.01 119.56 + 30. A(C 2,C 3,C 8) 120.71 0.000390 -0.07 120.64 + 31. A(C 4,C 3,C 8) 120.87 -0.000434 0.08 120.95 + 32. A(C 2,C 3,C 4) 118.42 0.000039 -0.01 118.40 + 33. A(C 3,C 4,H 7) 119.64 0.000026 -0.01 119.64 + 34. A(H 7,C 4,C 18) 119.71 0.000004 -0.00 119.71 + 35. A(C 3,C 4,C 18) 120.64 -0.000030 0.01 120.65 + 36. A(C 3,C 8,C 9) 124.49 0.000621 -0.12 124.37 + 37. A(C 3,C 8,H 11) 115.59 -0.000617 0.14 115.73 + 38. A(C 9,C 8,H 11) 119.90 -0.000023 -0.00 119.90 + 39. A(H 10,C 9,H 12) 115.91 0.000096 -0.03 115.88 + 40. A(C 8,C 9,H 10) 122.22 -0.000121 0.04 122.25 + 41. A(C 8,C 9,H 12) 121.87 0.000022 -0.01 121.86 + 42. A(C 0,C 13,H 14) 114.15 0.000003 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000002 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000001 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000011 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000010 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 0.000001 -0.00 115.59 + 48. A(C 0,C 18,C 4) 121.17 -0.000022 0.00 121.17 + 49. A(C 0,C 18,H 19) 119.32 0.000009 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.51 0.000013 -0.00 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.96 -0.000000 -0.02 -179.98 + 52. D(C 2,C 1,C 0,C 18) 0.10 0.000047 -0.02 0.08 + 53. D(H 5,C 1,C 0,C 13) 0.11 0.000035 -0.03 0.09 + 54. D(H 5,C 1,C 0,C 18) -179.82 0.000082 -0.03 -179.85 + 55. D(C 3,C 2,C 1,H 5) 179.93 0.000066 -0.00 179.93 + 56. D(C 3,C 2,C 1,C 0) 0.01 0.000101 -0.01 -0.00 + 57. D(H 6,C 2,C 1,H 5) -0.05 0.000035 0.00 -0.04 + 58. D(H 6,C 2,C 1,C 0) -179.97 0.000070 -0.01 -179.97 + 59. D(C 4,C 3,C 2,H 6) 179.76 -0.000215 0.05 179.80 + 60. D(C 4,C 3,C 2,C 1) -0.22 -0.000246 0.05 -0.17 + 61. D(C 8,C 3,C 2,H 6) 0.39 0.000307 -0.03 0.36 + 62. D(C 8,C 3,C 2,C 1) -179.59 0.000276 -0.02 -179.61 + 63. D(H 7,C 4,C 3,C 2) -179.68 0.000217 -0.06 -179.74 + 64. D(H 7,C 4,C 3,C 8) -0.32 -0.000300 0.03 -0.29 + 65. D(C 18,C 4,C 3,C 2) 0.32 0.000246 -0.06 0.26 + 66. D(C 18,C 4,C 3,C 8) 179.68 -0.000271 0.03 179.71 + 67. D(C 9,C 8,C 3,C 2) 98.18 -0.001404 -0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -81.17 -0.000873 -0.09 -81.26 + 69. D(H 11,C 8,C 3,C 2) -80.26 -0.000633 -0.12 -80.38 + 70. D(H 11,C 8,C 3,C 4) 100.38 -0.000102 -0.20 100.18 + 71. D(H 10,C 9,C 8,C 3) 1.18 0.000580 -0.22 0.96 + 72. D(H 10,C 9,C 8,H 11) 179.56 -0.000229 -0.11 179.45 + 73. D(H 12,C 9,C 8,C 3) -179.44 0.000228 0.09 -179.35 + 74. D(H 12,C 9,C 8,H 11) -1.06 -0.000582 0.19 -0.86 + 75. D(H 14,C 13,C 0,C 1) 179.43 0.000008 0.08 179.51 + 76. D(H 14,C 13,C 0,C 18) -0.64 -0.000039 0.09 -0.56 + 77. D(C 15,C 13,C 0,C 1) -0.62 0.000005 0.09 -0.53 + 78. D(C 15,C 13,C 0,C 18) 179.31 -0.000042 0.09 179.40 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000001 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000002 0.00 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000000 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000002 0.00 -0.03 + 83. D(C 4,C 18,C 0,C 1) -0.01 -0.000046 0.01 0.01 + 84. D(H 19,C 18,C 4,C 3) 179.91 -0.000069 0.01 179.92 + 85. D(H 19,C 18,C 0,C 1) 179.88 -0.000080 0.03 179.91 + 86. D(H 19,C 18,C 0,C 13) -0.05 -0.000035 0.03 -0.03 + 87. D(C 0,C 18,C 4,C 3) -0.21 -0.000103 0.03 -0.18 + 88. D(C 4,C 18,C 0,C 13) -179.94 -0.000001 0.01 -179.93 + 89. D(C 0,C 18,C 4,H 7) 179.79 -0.000074 0.03 179.82 + 90. D(H 19,C 18,C 4,H 7) -0.09 -0.000039 0.01 -0.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337286 -1.359366 -0.185291 + C -0.810057 -0.892335 0.456991 + C -1.135570 0.451921 0.441652 + C -0.326766 1.376533 -0.215411 + C 0.820704 0.916154 -0.854547 + H -1.458535 -1.584064 0.977152 + H -2.031045 0.789965 0.947698 + H 1.465805 1.617936 -1.367684 + C -0.683506 2.844900 -0.221118 + C -0.165815 3.734709 0.588636 + H 0.582178 3.477867 1.326237 + H -1.439444 3.143743 -0.942074 + H -0.458786 4.775394 0.555839 + C 0.731832 -2.803216 -0.197405 + H 1.644692 -3.009045 -0.745449 + C 0.095372 -3.799532 0.374758 + H -0.818275 -3.671387 0.936953 + H 0.464314 -4.813536 0.307950 + C 1.144611 -0.429243 -0.840291 + H 2.041007 -0.767399 -1.344599 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.637378 -2.568829 -0.350149 + 1 C 6.0000 0 12.011 -1.530785 -1.686269 0.863588 + 2 C 6.0000 0 12.011 -2.145916 0.854007 0.834601 + 3 C 6.0000 0 12.011 -0.617499 2.601270 -0.407068 + 4 C 6.0000 0 12.011 1.550905 1.731281 -1.614859 + 5 H 1.0000 0 1.008 -2.756232 -2.993447 1.846550 + 6 H 1.0000 0 1.008 -3.838119 1.492817 1.790890 + 7 H 1.0000 0 1.008 2.769970 3.057457 -2.584548 + 8 C 6.0000 0 12.011 -1.291639 5.376081 -0.417852 + 9 C 6.0000 0 12.011 -0.313345 7.057578 1.112362 + 10 H 1.0000 0 1.008 1.100157 6.572217 2.506224 + 11 H 1.0000 0 1.008 -2.720155 5.940813 -1.780262 + 12 H 1.0000 0 1.008 -0.866980 9.024188 1.050384 + 13 C 6.0000 0 12.011 1.382961 -5.297311 -0.373041 + 14 H 1.0000 0 1.008 3.108017 -5.686272 -1.408695 + 15 C 6.0000 0 12.011 0.180227 -7.180075 0.708190 + 16 H 1.0000 0 1.008 -1.546315 -6.937916 1.770585 + 17 H 1.0000 0 1.008 0.877426 -9.096265 0.581942 + 18 C 6.0000 0 12.011 2.163000 -0.811151 -1.587919 + 19 H 1.0000 0 1.008 3.856944 -1.450173 -2.540923 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395363044608 0.00000000 0.00000000 + C 2 1 0 1.383191386006 120.90933312 0.00000000 + C 3 2 1 1.393126727201 120.90496915 0.00000000 + C 4 3 2 1.391808200261 118.40469513 359.83561405 + H 2 1 3 1.081472118031 120.02347263 180.06827691 + H 3 2 1 1.082696585429 119.53087535 180.02271331 + H 5 4 3 1.082572860830 119.63824748 180.25763832 + C 4 3 2 1.511091089684 120.64054615 180.38166350 + C 9 4 3 1.309758354968 124.36853581 98.18181353 + H 10 9 4 1.081441789019 122.25656822 0.95520375 + H 9 4 3 1.086520693744 115.72335890 279.62663850 + H 10 9 4 1.081634257653 121.85989607 180.64682858 + C 1 2 3 1.496836063200 122.90954373 180.01778921 + H 14 1 2 1.084450022528 114.14527260 179.51086754 + C 14 1 2 1.313428944771 126.90250274 359.46626682 + H 16 14 1 1.080386868444 123.12743412 0.00000000 + H 16 14 1 1.081103962691 121.27800549 180.01971072 + C 5 4 3 1.383911677239 120.65078286 0.25580011 + H 19 5 4 1.082682900257 119.51304153 179.91923670 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636854011703 0.00000000 0.00000000 + C 2 1 0 2.613852910350 120.90933312 0.00000000 + C 3 2 1 2.632627984256 120.90496915 0.00000000 + C 4 3 2 2.630136329440 118.40469513 359.83561405 + H 2 1 3 2.043686124550 120.02347263 180.06827691 + H 3 2 1 2.046000032593 119.53087535 180.02271331 + H 5 4 3 2.045766226985 119.63824748 180.25763832 + C 4 3 2 2.855548322911 120.64054615 180.38166350 + C 9 4 3 2.475084592505 124.36853581 98.18181353 + H 10 9 4 2.043628811023 122.25656822 0.95520375 + H 9 4 3 2.053226550014 115.72335890 279.62663850 + H 10 9 4 2.043992524031 121.85989607 180.64682858 + C 1 2 3 2.828610226824 122.90954373 180.01778921 + H 14 1 2 2.049313548504 114.14527260 179.51086754 + C 14 1 2 2.482021001982 126.90250274 359.46626682 + H 16 14 1 2.041635300045 123.12743412 0.00000000 + H 16 14 1 2.042990411782 121.27800549 180.01971072 + C 5 4 3 2.615214063518 120.65078286 0.25580011 + H 19 5 4 2.045974171366 119.51304153 179.91923670 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77146785 -379.7714678463 0.000396 0.000396 0.000833 0.000043 + *** Restarting incremental Fock matrix formation *** + 1 -379.77147109 -0.0000032435 0.000182 0.000176 0.000453 0.000024 + 2 -379.77147193 -0.0000008373 0.000059 0.000098 0.000260 0.000015 + 3 -379.77147209 -0.0000001579 0.000013 0.000019 0.000048 0.000002 + 4 -379.77147209 -0.0000000044 0.000006 0.000017 0.000037 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77147209 Eh -10334.10713 eV + Last Energy change ... -1.1485e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.5164e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771472090600 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000145866 -0.000029292 0.000098852 + 2 C : 0.000133164 -0.000113228 -0.000086740 + 3 C : 0.000765853 0.000316563 0.001058927 + 4 C : -0.001933564 -0.000534744 -0.001107803 + 5 C : 0.000154250 -0.000111551 -0.000058652 + 6 H : -0.000022508 0.000000337 0.000009977 + 7 H : -0.000027736 -0.000010475 0.000021986 + 8 H : -0.000005780 0.000010446 0.000003189 + 9 C : 0.002036575 0.000300643 -0.001082484 + 10 C : -0.000768156 -0.000020597 0.001526300 + 11 H : -0.000209336 0.000084888 -0.000228351 + 12 H : -0.000071444 -0.000107583 -0.000059523 + 13 H : 0.000030402 0.000059687 -0.000038593 + 14 C : -0.000009294 0.000003252 -0.000000508 + 15 H : 0.000006693 -0.000003990 -0.000015753 + 16 C : 0.000019428 -0.000002267 0.000005826 + 17 H : -0.000009737 0.000003439 0.000009692 + 18 H : -0.000001411 -0.000003676 -0.000001514 + 19 C : 0.000055316 0.000173487 -0.000052152 + 20 H : 0.000003150 -0.000015338 -0.000002674 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0039582965 +RMS gradient ... 0.0005110139 +MAX gradient ... 0.0020365747 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.888 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.739 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771472091 Eh +Current gradient norm .... 0.003958297 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999988721 +Lowest eigenvalues of augmented Hessian: + -0.000001773 0.011733609 0.013148134 0.021373300 0.024715489 +Length of the computed step .... 0.004749466 +The final length of the internal step .... 0.004749466 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0005006377 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0013602401 RMS(Int)= 0.0005004681 + Iter 1: RMS(Cart)= 0.0000011798 RMS(Int)= 0.0000006010 + Iter 2: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000007 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000054297 RMS(Int)= 0.0000163357 + Iter 1: RMS(Cart)= 0.0000029923 RMS(Int)= 0.0000090025 + Iter 2: RMS(Cart)= 0.0000016490 RMS(Int)= 0.0000049612 + Iter 3: RMS(Cart)= 0.0000009088 RMS(Int)= 0.0000027341 + Iter 4: RMS(Cart)= 0.0000005008 RMS(Int)= 0.0000015068 + Iter 5: RMS(Cart)= 0.0000002760 RMS(Int)= 0.0000008304 + Iter 6: RMS(Cart)= 0.0000001521 RMS(Int)= 0.0000004576 + Iter 7: RMS(Cart)= 0.0000000838 RMS(Int)= 0.0000002522 + Iter 8: RMS(Cart)= 0.0000000462 RMS(Int)= 0.0000001390 + Iter 9: RMS(Cart)= 0.0000000255 RMS(Int)= 0.0000000766 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000045706 0.0000050000 YES + RMS gradient 0.0000803543 0.0001000000 YES + MAX gradient 0.0004884262 0.0003000000 NO + RMS step 0.0005006377 0.0020000000 YES + MAX step 0.0017847837 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.08 + Max(Dihed) 0.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3954 -0.000092 0.0001 1.3955 + 2. B(C 2,C 1) 1.3832 0.000095 -0.0001 1.3831 + 3. B(C 3,C 2) 1.3931 -0.000096 0.0002 1.3933 + 4. B(C 4,C 3) 1.3918 0.000145 -0.0002 1.3916 + 5. B(H 5,C 1) 1.0815 0.000018 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 0.000030 -0.0000 1.0827 + 7. B(H 7,C 4) 1.0826 0.000002 0.0000 1.0826 + 8. B(C 8,C 3) 1.5111 0.000067 -0.0001 1.5110 + 9. B(C 9,C 8) 1.3098 0.000488 -0.0003 1.3095 + 10. B(H 10,C 9) 1.0814 -0.000321 0.0003 1.0818 + 11. B(H 11,C 8) 1.0865 0.000060 -0.0001 1.0864 + 12. B(H 12,C 9) 1.0816 0.000050 -0.0000 1.0816 + 13. B(C 13,C 0) 1.4968 0.000005 -0.0000 1.4968 + 14. B(H 14,C 13) 1.0845 0.000014 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 0.000004 -0.0000 1.3134 + 16. B(H 16,C 15) 1.0804 0.000014 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000003 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 0.000098 -0.0001 1.3949 + 19. B(C 18,C 4) 1.3839 -0.000101 0.0001 1.3840 + 20. B(H 19,C 18) 1.0827 0.000009 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.13 -0.000011 0.00 119.13 + 22. A(C 1,C 0,C 18) 117.96 0.000006 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.91 0.000005 -0.00 122.91 + 24. A(C 0,C 1,C 2) 120.91 0.000026 -0.01 120.90 + 25. A(C 0,C 1,H 5) 120.02 0.000003 -0.00 120.02 + 26. A(C 2,C 1,H 5) 119.07 -0.000030 0.01 119.07 + 27. A(C 1,C 2,H 6) 119.53 -0.000010 0.00 119.53 + 28. A(C 1,C 2,C 3) 120.90 -0.000024 0.01 120.91 + 29. A(C 3,C 2,H 6) 119.56 0.000034 -0.01 119.56 + 30. A(C 2,C 3,C 8) 120.64 0.000144 -0.04 120.60 + 31. A(C 4,C 3,C 8) 120.95 -0.000149 0.05 121.00 + 32. A(C 2,C 3,C 4) 118.40 0.000001 -0.00 118.40 + 33. A(C 3,C 4,H 7) 119.64 -0.000018 0.00 119.64 + 34. A(H 7,C 4,C 18) 119.71 0.000007 -0.00 119.71 + 35. A(C 3,C 4,C 18) 120.65 0.000011 0.00 120.65 + 36. A(C 3,C 8,C 9) 124.37 0.000214 -0.07 124.30 + 37. A(C 3,C 8,H 11) 115.72 -0.000233 0.08 115.80 + 38. A(C 9,C 8,H 11) 119.89 0.000003 -0.01 119.88 + 39. A(H 10,C 9,H 12) 115.88 -0.000006 -0.01 115.88 + 40. A(C 8,C 9,H 10) 122.26 0.000006 0.01 122.26 + 41. A(C 8,C 9,H 12) 121.86 -0.000001 -0.00 121.86 + 42. A(C 0,C 13,H 14) 114.15 -0.000000 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000001 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000000 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000003 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000003 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000000 -0.00 115.59 + 48. A(C 0,C 18,C 4) 121.17 -0.000020 0.00 121.17 + 49. A(C 0,C 18,H 19) 119.32 -0.000003 0.00 119.32 + 50. A(C 4,C 18,H 19) 119.51 0.000023 -0.00 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.98 -0.000007 0.00 -179.98 + 52. D(C 2,C 1,C 0,C 18) 0.08 0.000036 -0.00 0.08 + 53. D(H 5,C 1,C 0,C 13) 0.09 0.000023 0.00 0.09 + 54. D(H 5,C 1,C 0,C 18) -179.85 0.000066 -0.00 -179.85 + 55. D(C 3,C 2,C 1,H 5) 179.93 0.000064 -0.01 179.92 + 56. D(C 3,C 2,C 1,C 0) -0.01 0.000094 -0.01 -0.01 + 57. D(H 6,C 2,C 1,H 5) -0.04 0.000032 -0.00 -0.05 + 58. D(H 6,C 2,C 1,C 0) -179.98 0.000062 -0.00 -179.98 + 59. D(C 4,C 3,C 2,H 6) 179.81 -0.000188 0.01 179.82 + 60. D(C 4,C 3,C 2,C 1) -0.16 -0.000220 0.02 -0.15 + 61. D(C 8,C 3,C 2,H 6) 0.35 0.000277 0.01 0.36 + 62. D(C 8,C 3,C 2,C 1) -179.62 0.000245 0.02 -179.60 + 63. D(H 7,C 4,C 3,C 2) -179.74 0.000187 -0.01 -179.75 + 64. D(H 7,C 4,C 3,C 8) -0.29 -0.000278 -0.01 -0.30 + 65. D(C 18,C 4,C 3,C 2) 0.26 0.000220 -0.02 0.24 + 66. D(C 18,C 4,C 3,C 8) 179.71 -0.000246 -0.01 179.69 + 67. D(C 9,C 8,C 3,C 2) 98.18 -0.001347 -0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -81.26 -0.000871 -0.00 -81.26 + 69. D(H 11,C 8,C 3,C 2) -80.37 -0.000623 -0.03 -80.40 + 70. D(H 11,C 8,C 3,C 4) 100.19 -0.000146 -0.03 100.15 + 71. D(H 10,C 9,C 8,C 3) 0.96 0.000393 -0.02 0.93 + 72. D(H 10,C 9,C 8,H 11) 179.45 -0.000363 0.00 179.46 + 73. D(H 12,C 9,C 8,C 3) -179.35 0.000327 0.06 -179.29 + 74. D(H 12,C 9,C 8,H 11) -0.85 -0.000429 0.09 -0.77 + 75. D(H 14,C 13,C 0,C 1) 179.51 0.000009 0.09 179.60 + 76. D(H 14,C 13,C 0,C 18) -0.56 -0.000035 0.10 -0.46 + 77. D(C 15,C 13,C 0,C 1) -0.53 0.000007 0.10 -0.43 + 78. D(C 15,C 13,C 0,C 18) 179.40 -0.000037 0.10 179.50 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000002 0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000004 0.01 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000001 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000003 0.01 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.01 -0.000036 -0.00 0.01 + 84. D(H 19,C 18,C 4,C 3) 179.92 -0.000064 0.01 179.93 + 85. D(H 19,C 18,C 0,C 1) 179.91 -0.000066 0.00 179.91 + 86. D(H 19,C 18,C 0,C 13) -0.03 -0.000024 0.00 -0.03 + 87. D(C 0,C 18,C 4,C 3) -0.18 -0.000094 0.01 -0.17 + 88. D(C 4,C 18,C 0,C 13) -179.93 0.000005 -0.00 -179.93 + 89. D(C 0,C 18,C 4,H 7) 179.82 -0.000061 0.00 179.82 + 90. D(H 19,C 18,C 4,H 7) -0.08 -0.000031 0.00 -0.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337618 -1.359115 -0.185025 + C -0.809705 -0.891844 0.457378 + C -1.135202 0.452285 0.441433 + C -0.326473 1.376804 -0.216178 + C 0.820610 0.916203 -0.855429 + H -1.457995 -1.583387 0.977975 + H -2.030553 0.790588 0.947449 + H 1.465535 1.617738 -1.369129 + C -0.684114 2.844859 -0.221561 + C -0.165909 3.733540 0.588609 + H 0.582412 3.475805 1.326041 + H -1.439987 3.144769 -0.941985 + H -0.459430 4.774087 0.557671 + C 0.732240 -2.802945 -0.196607 + H 1.645832 -3.008730 -0.743414 + C 0.094994 -3.799301 0.374607 + H -0.819463 -3.671233 0.935470 + H 0.464086 -4.813281 0.308291 + C 1.144615 -0.429279 -0.840593 + H 2.040891 -0.767565 -1.345004 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.638005 -2.568354 -0.349647 + 1 C 6.0000 0 12.011 -1.530121 -1.685340 0.864320 + 2 C 6.0000 0 12.011 -2.145222 0.854696 0.834188 + 3 C 6.0000 0 12.011 -0.616945 2.601782 -0.408517 + 4 C 6.0000 0 12.011 1.550728 1.731373 -1.616526 + 5 H 1.0000 0 1.008 -2.755212 -2.992168 1.848106 + 6 H 1.0000 0 1.008 -3.837189 1.493994 1.790419 + 7 H 1.0000 0 1.008 2.769460 3.057083 -2.587280 + 8 C 6.0000 0 12.011 -1.292788 5.376005 -0.418690 + 9 C 6.0000 0 12.011 -0.313522 7.055369 1.112310 + 10 H 1.0000 0 1.008 1.100599 6.568319 2.505855 + 11 H 1.0000 0 1.008 -2.721182 5.942752 -1.780094 + 12 H 1.0000 0 1.008 -0.868198 9.021718 1.053846 + 13 C 6.0000 0 12.011 1.383733 -5.296798 -0.371533 + 14 H 1.0000 0 1.008 3.110171 -5.685675 -1.404848 + 15 C 6.0000 0 12.011 0.179513 -7.179639 0.707905 + 16 H 1.0000 0 1.008 -1.548561 -6.937626 1.767781 + 17 H 1.0000 0 1.008 0.876995 -9.095783 0.582586 + 18 C 6.0000 0 12.011 2.163009 -0.811220 -1.588490 + 19 H 1.0000 0 1.008 3.856725 -1.450488 -2.541689 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395483564459 0.00000000 0.00000000 + C 2 1 0 1.383071120286 120.90406454 0.00000000 + C 3 2 1 1.393280013406 120.91116912 0.00000000 + C 4 3 2 1.391615879783 118.40105249 359.85210265 + H 2 1 3 1.081449534001 120.02283389 180.06626263 + H 3 2 1 1.082659997334 119.53228270 180.01966167 + H 5 4 3 1.082575157043 119.63944106 180.24541800 + C 4 3 2 1.511000676841 120.59660756 180.39556659 + C 9 4 3 1.309452691443 124.29847841 98.18181363 + H 10 9 4 1.081765946719 122.26475182 0.93020524 + H 9 4 3 1.086416648982 115.80110450 279.59880424 + H 10 9 4 1.081596123814 121.85798993 180.70772628 + C 1 2 3 1.496831967349 122.90895503 180.02017258 + H 14 1 2 1.084432886972 114.14516233 179.60446826 + C 14 1 2 1.313428927341 126.90244165 359.56587890 + H 16 14 1 1.080369968839 123.12856159 0.00000000 + H 16 14 1 1.081101753159 121.27691173 180.01935561 + C 5 4 3 1.384023838546 120.65110667 0.23895166 + H 19 5 4 1.082671666962 119.50894658 179.92541074 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637081761216 0.00000000 0.00000000 + C 2 1 0 2.613625641076 120.90406454 0.00000000 + C 3 2 1 2.632917653203 120.91116912 0.00000000 + C 4 3 2 2.629772896406 118.40105249 359.85210265 + H 2 1 3 2.043643446918 120.02283389 180.06626263 + H 3 2 1 2.045930891114 119.53228270 180.01966167 + H 5 4 3 2.045770566198 119.63944106 180.24541800 + C 4 3 2 2.855377467400 120.59660756 180.39556659 + C 9 4 3 2.474506972153 124.29847841 98.18181363 + H 10 9 4 2.044241380301 122.26475182 0.93020524 + H 9 4 3 2.053029933909 115.80110450 279.59880424 + H 10 9 4 2.043920461519 121.85798993 180.70772628 + C 1 2 3 2.828602486788 122.90895503 180.02017258 + H 14 1 2 2.049281166995 114.14516233 179.60446826 + C 14 1 2 2.482020969045 126.90244165 359.56587890 + H 16 14 1 2.041603364420 123.12856159 0.00000000 + H 16 14 1 2.042986236372 121.27691173 180.01935561 + C 5 4 3 2.615426017670 120.65110667 0.23895166 + H 19 5 4 2.045952943514 119.50894658 179.92541074 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77147065 -379.7714706462 0.000196 0.000196 0.000575 0.000031 + *** Restarting incremental Fock matrix formation *** + 1 -379.77147243 -0.0000017812 0.000093 0.000127 0.000348 0.000018 + 2 -379.77147292 -0.0000004895 0.000040 0.000092 0.000220 0.000012 + 3 -379.77147302 -0.0000000989 0.000008 0.000017 0.000022 0.000002 + 4 -379.77147302 -0.0000000028 0.000004 0.000016 0.000018 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77147302 Eh -10334.10716 eV + Last Energy change ... -9.9578e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1848e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771473019550 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000097627 -0.000026527 0.000070607 + 2 C : 0.000075541 -0.000087296 -0.000044056 + 3 C : 0.000707715 0.000293530 0.001074456 + 4 C : -0.001602496 -0.000369893 -0.001079328 + 5 C : 0.000059971 -0.000123436 -0.000019302 + 6 H : -0.000010633 0.000012067 -0.000001947 + 7 H : -0.000001250 -0.000018849 0.000004126 + 8 H : -0.000012835 0.000016649 0.000003894 + 9 C : 0.001890948 0.000538144 -0.000883000 + 10 C : -0.001032000 -0.000360219 0.000930828 + 11 H : -0.000013667 0.000017765 -0.000002882 + 12 H : 0.000014720 -0.000003491 -0.000003077 + 13 H : -0.000020765 -0.000002720 -0.000008969 + 14 C : 0.000005059 0.000000014 -0.000012023 + 15 H : -0.000005537 -0.000000646 -0.000006181 + 16 C : 0.000003659 0.000000014 0.000012507 + 17 H : 0.000002765 -0.000000237 0.000001342 + 18 H : -0.000000230 -0.000000958 -0.000000412 + 19 C : 0.000042345 0.000130537 -0.000040130 + 20 H : -0.000005681 -0.000014449 0.000003547 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0035200297 +RMS gradient ... 0.0004544339 +MAX gradient ... 0.0018909482 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.897 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771473020 Eh +Current gradient norm .... 0.003520030 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999996074 +Lowest eigenvalues of augmented Hessian: + -0.000000157 0.010559371 0.013317938 0.021372872 0.024722859 +Length of the computed step .... 0.002802223 +The final length of the internal step .... 0.002802223 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0002953802 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007472262 RMS(Int)= 0.0002953797 + Iter 1: RMS(Cart)= 0.0000004099 RMS(Int)= 0.0000002328 + Iter 2: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000002 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000000257 RMS(Int)= 0.0000000772 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000009289 0.0000050000 YES + RMS gradient 0.0000211715 0.0001000000 YES + MAX gradient 0.0000877536 0.0003000000 YES + RMS step 0.0002953802 0.0020000000 YES + MAX step 0.0013092795 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.01 + Max(Dihed) 0.08 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3955 -0.000063 0.0001 1.3956 + 2. B(C 2,C 1) 1.3831 0.000060 -0.0001 1.3830 + 3. B(C 3,C 2) 1.3933 -0.000058 0.0001 1.3934 + 4. B(C 4,C 3) 1.3916 0.000057 -0.0001 1.3915 + 5. B(H 5,C 1) 1.0814 -0.000002 0.0000 1.0815 + 6. B(H 6,C 2) 1.0827 -0.000003 0.0000 1.0827 + 7. B(H 7,C 4) 1.0826 0.000001 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5110 -0.000015 0.0000 1.5110 + 9. B(C 9,C 8) 1.3095 -0.000088 0.0000 1.3095 + 10. B(H 10,C 9) 1.0818 -0.000016 0.0000 1.0818 + 11. B(H 11,C 8) 1.0864 -0.000009 0.0000 1.0864 + 12. B(H 12,C 9) 1.0816 0.000003 -0.0000 1.0816 + 13. B(C 13,C 0) 1.4968 0.000003 -0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000001 0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 0.000004 -0.0000 1.3134 + 16. B(H 16,C 15) 1.0804 -0.000002 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3949 0.000068 -0.0001 1.3948 + 19. B(C 18,C 4) 1.3840 -0.000071 0.0001 1.3841 + 20. B(H 19,C 18) 1.0827 -0.000002 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.13 -0.000009 0.00 119.14 + 22. A(C 1,C 0,C 18) 117.96 -0.000004 0.00 117.96 + 23. A(C 1,C 0,C 13) 122.91 0.000013 -0.00 122.91 + 24. A(C 0,C 1,C 2) 120.90 0.000009 -0.00 120.90 + 25. A(C 0,C 1,H 5) 120.02 0.000011 -0.00 120.02 + 26. A(C 2,C 1,H 5) 119.07 -0.000020 0.00 119.08 + 27. A(C 1,C 2,H 6) 119.53 -0.000017 0.00 119.54 + 28. A(C 1,C 2,C 3) 120.91 -0.000004 0.00 120.91 + 29. A(C 3,C 2,H 6) 119.56 0.000022 -0.00 119.55 + 30. A(C 2,C 3,C 8) 120.60 0.000007 -0.01 120.59 + 31. A(C 4,C 3,C 8) 121.00 -0.000002 0.01 121.01 + 32. A(C 2,C 3,C 4) 118.40 -0.000009 0.00 118.40 + 33. A(C 3,C 4,H 7) 119.64 -0.000030 0.00 119.64 + 34. A(H 7,C 4,C 18) 119.71 0.000013 -0.00 119.71 + 35. A(C 3,C 4,C 18) 120.65 0.000017 -0.00 120.65 + 36. A(C 3,C 8,C 9) 124.30 -0.000027 -0.01 124.29 + 37. A(C 3,C 8,H 11) 115.80 0.000012 0.01 115.81 + 38. A(C 9,C 8,H 11) 119.89 -0.000001 -0.00 119.88 + 39. A(H 10,C 9,H 12) 115.88 0.000003 -0.00 115.88 + 40. A(C 8,C 9,H 10) 122.26 0.000035 -0.01 122.26 + 41. A(C 8,C 9,H 12) 121.86 -0.000039 0.01 121.86 + 42. A(C 0,C 13,H 14) 114.15 -0.000001 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000001 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000000 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000000 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000000 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000000 0.00 115.59 + 48. A(C 0,C 18,C 4) 121.17 -0.000010 0.00 121.18 + 49. A(C 0,C 18,H 19) 119.32 -0.000011 0.00 119.32 + 50. A(C 4,C 18,H 19) 119.51 0.000021 -0.00 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.98 -0.000006 0.00 -179.98 + 52. D(C 2,C 1,C 0,C 18) 0.08 0.000035 0.00 0.09 + 53. D(H 5,C 1,C 0,C 13) 0.09 0.000021 0.01 0.10 + 54. D(H 5,C 1,C 0,C 18) -179.85 0.000063 0.01 -179.84 + 55. D(C 3,C 2,C 1,H 5) 179.92 0.000063 -0.01 179.92 + 56. D(C 3,C 2,C 1,C 0) -0.01 0.000090 -0.00 -0.01 + 57. D(H 6,C 2,C 1,H 5) -0.05 0.000032 -0.00 -0.05 + 58. D(H 6,C 2,C 1,C 0) -179.98 0.000059 0.00 -179.98 + 59. D(C 4,C 3,C 2,H 6) 179.82 -0.000181 -0.01 179.81 + 60. D(C 4,C 3,C 2,C 1) -0.15 -0.000212 -0.00 -0.15 + 61. D(C 8,C 3,C 2,H 6) 0.36 0.000272 0.02 0.38 + 62. D(C 8,C 3,C 2,C 1) -179.60 0.000241 0.02 -179.59 + 63. D(H 7,C 4,C 3,C 2) -179.75 0.000181 0.01 -179.75 + 64. D(H 7,C 4,C 3,C 8) -0.30 -0.000274 -0.01 -0.31 + 65. D(C 18,C 4,C 3,C 2) 0.24 0.000213 0.00 0.24 + 66. D(C 18,C 4,C 3,C 8) 179.69 -0.000242 -0.02 179.68 + 67. D(C 9,C 8,C 3,C 2) 98.18 -0.001334 -0.00 98.18 C + 68. D(C 9,C 8,C 3,C 4) -81.26 -0.000869 0.02 -81.24 + 69. D(H 11,C 8,C 3,C 2) -80.40 -0.000624 0.02 -80.38 + 70. D(H 11,C 8,C 3,C 4) 100.16 -0.000159 0.04 100.20 + 71. D(H 10,C 9,C 8,C 3) 0.93 0.000365 0.01 0.94 + 72. D(H 10,C 9,C 8,H 11) 179.46 -0.000373 -0.01 179.45 + 73. D(H 12,C 9,C 8,C 3) -179.29 0.000377 0.01 -179.29 + 74. D(H 12,C 9,C 8,H 11) -0.76 -0.000360 -0.01 -0.78 + 75. D(H 14,C 13,C 0,C 1) 179.60 0.000010 0.07 179.67 + 76. D(H 14,C 13,C 0,C 18) -0.46 -0.000032 0.07 -0.39 + 77. D(C 15,C 13,C 0,C 1) -0.43 0.000007 0.07 -0.36 + 78. D(C 15,C 13,C 0,C 18) 179.50 -0.000035 0.08 179.58 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000001 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.97 -0.000004 0.01 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000001 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000002 0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.01 -0.000035 -0.00 0.00 + 84. D(H 19,C 18,C 4,C 3) 179.93 -0.000062 0.00 179.93 + 85. D(H 19,C 18,C 0,C 1) 179.91 -0.000064 -0.00 179.91 + 86. D(H 19,C 18,C 0,C 13) -0.03 -0.000024 -0.00 -0.03 + 87. D(C 0,C 18,C 4,C 3) -0.17 -0.000091 0.00 -0.17 + 88. D(C 4,C 18,C 0,C 13) -179.93 0.000005 -0.00 -179.94 + 89. D(C 0,C 18,C 4,H 7) 179.82 -0.000060 -0.00 179.82 + 90. D(H 19,C 18,C 4,H 7) -0.08 -0.000030 -0.00 -0.08 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 8 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337825 -1.359044 -0.184780 + C -0.809521 -0.891752 0.457717 + C -1.135133 0.452278 0.441497 + C -0.326552 1.376793 -0.216455 + C 0.820476 0.916225 -0.855671 + H -1.457591 -1.583280 0.978608 + H -2.030420 0.790673 0.947564 + H 1.465353 1.617673 -1.369547 + C -0.684339 2.844826 -0.221661 + C -0.165837 3.733453 0.588449 + H 0.582929 3.475581 1.325424 + H -1.440714 3.144788 -0.941539 + H -0.459395 4.773995 0.557901 + C 0.732534 -2.802847 -0.196155 + H 1.646704 -3.008510 -0.742041 + C 0.094681 -3.799330 0.374156 + H -0.820424 -3.671403 0.933992 + H 0.463879 -4.813284 0.308056 + C 1.144625 -0.429295 -0.840555 + H 2.040920 -0.767542 -1.344960 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.638398 -2.568221 -0.349184 + 1 C 6.0000 0 12.011 -1.529773 -1.685166 0.864959 + 2 C 6.0000 0 12.011 -2.145091 0.854682 0.834309 + 3 C 6.0000 0 12.011 -0.617095 2.601762 -0.409042 + 4 C 6.0000 0 12.011 1.550475 1.731414 -1.616983 + 5 H 1.0000 0 1.008 -2.754448 -2.991965 1.849302 + 6 H 1.0000 0 1.008 -3.836938 1.494156 1.790636 + 7 H 1.0000 0 1.008 2.769116 3.056959 -2.588068 + 8 C 6.0000 0 12.011 -1.293214 5.375942 -0.418879 + 9 C 6.0000 0 12.011 -0.313386 7.055204 1.112008 + 10 H 1.0000 0 1.008 1.101577 6.567897 2.504689 + 11 H 1.0000 0 1.008 -2.722554 5.942788 -1.779251 + 12 H 1.0000 0 1.008 -0.868131 9.021543 1.054280 + 13 C 6.0000 0 12.011 1.384288 -5.296614 -0.370679 + 14 H 1.0000 0 1.008 3.111819 -5.685259 -1.402255 + 15 C 6.0000 0 12.011 0.178922 -7.179694 0.707052 + 16 H 1.0000 0 1.008 -1.550377 -6.937946 1.764989 + 17 H 1.0000 0 1.008 0.876604 -9.095789 0.582142 + 18 C 6.0000 0 12.011 2.163027 -0.811250 -1.588419 + 19 H 1.0000 0 1.008 3.856780 -1.450444 -2.541606 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395552745243 0.00000000 0.00000000 + C 2 1 0 1.383004801029 120.90210087 0.00000000 + C 3 2 1 1.393353187472 120.91255549 0.00000000 + C 4 3 2 1.391543384529 118.40142445 359.84940915 + H 2 1 3 1.081450413561 120.02087012 180.07058326 + H 3 2 1 1.082660170644 119.53533904 180.02138982 + H 5 4 3 1.082573554477 119.64406838 180.25128361 + C 4 3 2 1.511012438348 120.58804286 180.41316412 + C 9 4 3 1.309496730854 124.29205837 98.18182244 + H 10 9 4 1.081795388579 122.25926948 0.94323203 + H 9 4 3 1.086417828741 115.80971449 279.61774658 + H 10 9 4 1.081589821086 121.86415399 180.71441731 + C 1 2 3 1.496827243497 122.90705677 180.02458970 + H 14 1 2 1.084433149207 114.14526313 179.67282528 + C 14 1 2 1.313426355523 126.90229909 359.64086182 + H 16 14 1 1.080370477542 123.12862253 0.00000000 + H 16 14 1 1.081100273123 121.27678376 180.01680642 + C 5 4 3 1.384097140422 120.64910361 0.24160647 + H 19 5 4 1.082673128830 119.50517285 179.92676045 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637212493951 0.00000000 0.00000000 + C 2 1 0 2.613500315843 120.90210087 0.00000000 + C 3 2 1 2.633055932147 120.91255549 0.00000000 + C 4 3 2 2.629635900229 118.40142445 359.84940915 + H 2 1 3 2.043645109046 120.02087012 180.07058326 + H 3 2 1 2.045931218621 119.53533904 180.02138982 + H 5 4 3 2.045767537788 119.64406838 180.25128361 + C 4 3 2 2.855399693426 120.58804286 180.41316412 + C 9 4 3 2.474590194578 124.29205837 98.18182244 + H 10 9 4 2.044297017353 122.25926948 0.94323203 + H 9 4 3 2.053032163331 115.80971449 279.61774658 + H 10 9 4 2.043908551090 121.86415399 180.71441731 + C 1 2 3 2.828593560001 122.90705677 180.02458970 + H 14 1 2 2.049281662548 114.14526313 179.67282528 + C 14 1 2 2.482016109012 126.90229909 359.64086182 + H 16 14 1 2.041604325727 123.12862253 0.00000000 + H 16 14 1 2.042983439510 121.27678376 180.01680642 + C 5 4 3 2.615564538141 120.64910361 0.24160647 + H 19 5 4 2.045955706044 119.50517285 179.92676045 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 451.9250315769 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.771472116343 Eh + Energy Change : -379.771472116343 Eh + MAX-DP : 0.000496472656 + RMS-DP : 0.000020685779 + Orbital gradient : 0.000150216235 + Orbital Rotation : 0.000150216235 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.771472875565 Eh + Energy Change : -0.000000759222 Eh + MAX-DP : 0.000293953945 + RMS-DP : 0.000012096556 + Orbital gradient : 0.000079171753 + Orbital Rotation : 0.000094741177 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.771473095654 Eh + Energy Change : -0.000000220088 Eh + MAX-DP : 0.000184414998 + RMS-DP : 0.000008001468 + Orbital gradient : 0.000035050153 + Orbital Rotation : 0.000071228774 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.771473141501 Eh + Energy Change : -0.000000045848 Eh + MAX-DP : 0.000018724041 + RMS-DP : 0.000001043089 + Orbital gradient : 0.000005804504 + Orbital Rotation : 0.000008875813 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77147314 Eh -10334.10716 eV + +Components: +Nuclear Repulsion : 451.92503158 Eh 12297.50530 eV +Electronic Energy : -831.69650472 Eh -22631.61246 eV +One Electron Energy: -1411.79915557 Eh -38417.00811 eV +Two Electron Energy: 580.10265085 Eh 15785.39564 eV + +Virial components: +Potential Energy : -756.57459017 Eh -20587.44124 eV +Kinetic Energy : 376.80311703 Eh 10253.33408 eV +Virial Ratio : 2.00787774 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0331e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4370e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.2555e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.6518e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.9167e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040320 -300.4224 + 1 2.0000 -11.039243 -300.3931 + 2 2.0000 -11.032332 -300.2050 + 3 2.0000 -11.031585 -300.1847 + 4 2.0000 -11.028741 -300.1073 + 5 2.0000 -11.028130 -300.0907 + 6 2.0000 -11.027692 -300.0788 + 7 2.0000 -11.027453 -300.0723 + 8 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0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.085437 0.028957 0.012109 -0.021238 0.016245 -0.050312 + 0C 2s -0.606837 -0.182727 -0.079630 0.154275 -0.121113 0.396511 + 0C 1pz -0.085931 -0.123651 -0.011859 -0.065212 0.457133 0.070495 + 0C 1px 0.123379 0.075796 -0.030438 0.087153 -0.671676 -0.283989 + 0C 1py 0.023493 0.485658 0.159285 0.017255 -0.223157 0.660115 + 1C 1s -0.008802 -0.042817 0.020057 -0.020735 0.002394 0.061110 + 1C 2s 0.054460 0.306615 -0.154433 0.160985 -0.018087 -0.468047 + 1C 1pz -0.175988 0.058547 0.022310 0.049394 0.152075 0.346603 + 1C 1px 0.366033 -0.094726 0.042095 -0.088963 -0.383587 -0.459484 + 1C 1py -0.278438 -0.029433 -0.241164 0.115784 0.543473 -0.358772 + 2C 1s -0.021792 -0.001331 0.007681 -0.020976 0.013930 -0.057499 + 2C 2s 0.169516 0.013963 -0.060537 0.153309 -0.109499 0.438411 + 2C 1pz 0.118614 0.104081 0.089791 -0.164617 -0.116269 -0.318267 + 2C 1px -0.158726 -0.202049 -0.097356 0.097090 0.032248 0.546033 + 2C 1py -0.266954 0.254021 -0.379880 0.360995 0.566198 -0.140840 + 3C 1s -0.094218 0.000723 0.010825 0.027119 -0.010515 0.054737 + 3C 2s 0.661643 0.016071 -0.067331 -0.193727 0.083679 -0.430438 + 3C 1pz -0.038656 -0.195918 0.319631 -0.111519 -0.300902 -0.040991 + 3C 1px 0.148397 0.318752 -0.238970 0.407185 0.509178 -0.109233 + 3C 1py 0.169818 -0.426088 -0.272968 0.147410 -0.028060 0.647969 + 4C 1s 0.010550 0.022974 0.004934 0.002316 0.009672 -0.059115 + 4C 2s -0.068584 -0.169953 -0.036625 -0.025545 -0.069323 0.452419 + 4C 1pz -0.197356 -0.138736 0.001611 -0.037016 -0.228756 0.282830 + 4C 1px 0.348782 0.281445 -0.183407 0.063749 0.446467 -0.335617 + 4C 1py -0.264472 -0.108724 0.468972 -0.312639 -0.324788 -0.450836 + 5H 1s 0.050057 -0.219001 -0.065911 -0.041239 0.028956 -0.283812 + 6H 1s -0.127251 -0.214799 0.018859 -0.022377 -0.029564 0.264332 + 7H 1s -0.062132 -0.058442 -0.118576 0.108186 -0.078590 0.249405 + 8C 1s 0.003551 -0.030766 0.062401 0.087458 0.000552 0.019108 + 8C 2s -0.013800 0.211047 -0.516020 -0.704866 -0.012621 -0.127369 + 8C 1pz -0.290740 0.274962 -0.460025 -0.552926 -0.005427 0.006337 + 8C 1px -0.427103 0.270500 -0.194638 -0.438366 -0.077602 -0.064204 + 8C 1py 0.449832 -0.316436 -0.591045 -0.586494 -0.108662 0.245735 + 9C 1s -0.004055 0.013561 -0.071323 -0.089299 -0.007362 0.003828 + 9C 2s 0.034747 -0.103195 0.573627 0.717336 0.062695 -0.038356 + 9C 1pz 0.242308 -0.109229 -0.470553 -0.547187 -0.067756 0.075624 + 9C 1px 0.367993 -0.184596 -0.349616 -0.322510 -0.025103 0.084114 + 9C 1py -0.497955 0.408544 -0.420356 -0.614927 -0.028194 -0.051454 + 10H 1s -0.417347 0.260305 0.122214 0.060979 0.017041 -0.068085 + 11H 1s -0.440702 0.251131 -0.020048 -0.113436 -0.014470 -0.026207 + 12H 1s 0.429285 -0.290620 0.008390 0.092737 -0.007683 0.058476 + 13C 1s 0.007170 -0.010563 0.060879 -0.052989 0.041021 -0.008153 + 13C 2s -0.070553 0.057224 -0.497489 0.429555 -0.343302 0.036534 + 13C 1pz 0.086752 0.251923 -0.257861 0.261095 -0.333634 -0.058763 + 13C 1px -0.225876 -0.514063 0.247981 -0.289677 0.431189 -0.009608 + 13C 1py 0.346385 0.442039 0.612562 -0.456554 0.366577 0.391732 + 14H 1s 0.225142 0.444663 0.019134 0.054110 -0.197090 0.028128 + 15C 1s -0.012927 0.009559 -0.065193 0.057746 -0.052883 -0.014667 + 15C 2s 0.099252 -0.071850 0.521779 -0.462161 0.439984 0.132541 + 15C 1pz -0.173868 -0.212096 -0.329872 0.250479 -0.203921 -0.138809 + 15C 1px 0.320784 0.446275 0.406607 -0.287695 0.208012 0.204339 + 15C 1py -0.181236 -0.427151 0.429123 -0.412457 0.431128 0.054153 + 16H 1s 0.237111 0.446172 0.143678 -0.057566 0.012006 0.135657 + 17H 1s -0.256460 -0.394038 -0.011420 -0.031001 0.070704 -0.058178 + 18C 1s 0.017564 0.021682 -0.036493 0.033666 -0.025904 0.053895 + 18C 2s -0.138165 -0.166308 0.273897 -0.252748 0.196814 -0.410843 + 18C 1pz 0.175629 -0.111212 -0.043363 -0.031206 0.260525 -0.268560 + 18C 1px -0.207542 0.170416 0.002543 0.102698 -0.265272 0.502171 + 18C 1py -0.239452 -0.005930 0.323219 -0.119738 -0.581067 -0.281011 + 19H 1s 0.160741 -0.107522 -0.050014 -0.001939 0.037792 -0.267323 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000499 + 1 C : -0.061951 + 2 C : -0.065799 + 3 C : 0.005888 + 4 C : -0.066611 + 5 H : 0.063371 + 6 H : 0.062792 + 7 H : 0.063566 + 8 C : -0.056864 + 9 C : -0.132762 + 10 H : 0.063692 + 11 H : 0.064077 + 12 H : 0.063345 + 13 C : -0.056762 + 14 H : 0.060451 + 15 C : -0.132448 + 16 H : 0.061931 + 17 H : 0.064092 + 18 C : -0.061805 + 19 H : 0.061298 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.114826 s : 3.114826 + pz : 0.983681 p : 2.884676 + px : 0.963985 + py : 0.937009 + 1 C s : 3.124918 s : 3.124918 + pz : 0.992220 p : 2.937032 + px : 0.976013 + py : 0.968799 + 2 C s : 3.124578 s : 3.124578 + pz : 0.997445 p : 2.941220 + px : 0.987470 + py : 0.956305 + 3 C s : 3.117681 s : 3.117681 + pz : 0.976121 p : 2.876430 + px : 0.963622 + py : 0.936687 + 4 C s : 3.124782 s : 3.124782 + pz : 0.999214 p : 2.941829 + px : 0.974640 + py : 0.967975 + 5 H s : 0.936629 s : 0.936629 + 6 H s : 0.937208 s : 0.937208 + 7 H s : 0.936434 s : 0.936434 + 8 C s : 3.133074 s : 3.133074 + pz : 0.989423 p : 2.923790 + px : 0.987186 + py : 0.947181 + 9 C s : 3.141017 s : 3.141017 + pz : 0.997484 p : 2.991746 + px : 1.004624 + py : 0.989638 + 10 H s : 0.936308 s : 0.936308 + 11 H s : 0.935923 s : 0.935923 + 12 H s : 0.936655 s : 0.936655 + 13 C s : 3.132048 s : 3.132048 + pz : 0.991723 p : 2.924715 + px : 0.986842 + py : 0.946150 + 14 H s : 0.939549 s : 0.939549 + 15 C s : 3.140577 s : 3.140577 + pz : 1.004553 p : 2.991871 + px : 0.998077 + py : 0.989242 + 16 H s : 0.938069 s : 0.938069 + 17 H s : 0.935908 s : 0.935908 + 18 C s : 3.126938 s : 3.126938 + pz : 0.991420 p : 2.934867 + px : 0.983338 + py : 0.960109 + 19 H s : 0.938702 s : 0.938702 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0045 B( 0-C , 2-C ) : -0.0587 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0510 B( 0-C , 13-C ) : 0.8080 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0102 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0288 +B( 1-C , 3-C ) : -0.0594 B( 1-C , 5-H ) : 0.7896 B( 1-C , 6-H ) : -0.0524 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0063 B( 2-C , 4-C ) : -0.0670 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7897 B( 2-C , 8-C ) : -0.0544 +B( 3-C , 4-C ) : 1.0098 B( 3-C , 6-H ) : -0.0527 B( 3-C , 7-H ) : -0.0526 +B( 3-C , 8-C ) : 0.7816 B( 3-C , 9-C ) : -0.0534 B( 3-C , 11-H ) : -0.0504 +B( 3-C , 18-C ) : -0.0598 B( 4-C , 7-H ) : 0.7896 B( 4-C , 8-C ) : -0.0541 +B( 4-C , 18-C ) : 1.0248 B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0519 +B( 8-C , 9-C ) : 1.2170 B( 8-C , 10-H ) : -0.0523 B( 8-C , 11-H ) : 0.7785 +B( 8-C , 12-H ) : -0.0511 B( 9-C , 10-H ) : 0.7848 B( 9-C , 11-H ) : -0.0584 +B( 9-C , 12-H ) : 0.7870 B( 13-C , 14-H ) : 0.7858 B( 13-C , 15-C ) : 1.2075 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7892 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007178 + 1 C : -0.032392 + 2 C : -0.037101 + 3 C : 0.014527 + 4 C : -0.037723 + 5 H : 0.031650 + 6 H : 0.030631 + 7 H : 0.031272 + 8 C : -0.021438 + 9 C : -0.076807 + 10 H : 0.033157 + 11 H : 0.031839 + 12 H : 0.032810 + 13 C : -0.022796 + 14 H : 0.028672 + 15 C : -0.076469 + 16 H : 0.032465 + 17 H : 0.033535 + 18 C : -0.032590 + 19 H : 0.029578 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.010932 s : 3.010932 + pz : 0.998679 p : 2.981889 + px : 1.001592 + py : 0.981619 + 1 C s : 3.006856 s : 3.006856 + pz : 1.003590 p : 3.025535 + px : 1.008096 + py : 1.013849 + 2 C s : 3.006718 s : 3.006718 + pz : 1.009272 p : 3.030383 + px : 1.011767 + py : 1.009343 + 3 C s : 3.012915 s : 3.012915 + pz : 0.991384 p : 2.972557 + px : 1.000717 + py : 0.980456 + 4 C s : 3.006742 s : 3.006742 + pz : 1.010478 p : 3.030981 + px : 1.007756 + py : 1.012747 + 5 H s : 0.968350 s : 0.968350 + 6 H s : 0.969369 s : 0.969369 + 7 H s : 0.968728 s : 0.968728 + 8 C s : 3.013489 s : 3.013489 + pz : 1.010776 p : 3.007949 + px : 1.002995 + py : 0.994178 + 9 C s : 3.007625 s : 3.007625 + pz : 1.022423 p : 3.069182 + px : 1.020787 + py : 1.025971 + 10 H s : 0.966843 s : 0.966843 + 11 H s : 0.968161 s : 0.968161 + 12 H s : 0.967190 s : 0.967190 + 13 C s : 3.013214 s : 3.013214 + pz : 1.003021 p : 3.009582 + px : 1.010723 + py : 0.995838 + 14 H s : 0.971328 s : 0.971328 + 15 C s : 3.007517 s : 3.007517 + pz : 1.017636 p : 3.068953 + px : 1.022157 + py : 1.029159 + 16 H s : 0.967535 s : 0.967535 + 17 H s : 0.966465 s : 0.966465 + 18 C s : 3.009017 s : 3.009017 + pz : 1.003088 p : 3.023573 + px : 1.007832 + py : 1.012653 + 19 H s : 0.970422 s : 0.970422 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4009 B( 0-C , 3-C ) : 0.1097 B( 0-C , 13-C ) : 1.0464 +B( 0-C , 18-C ) : 1.4079 B( 1-C , 2-C ) : 1.4614 B( 1-C , 4-C ) : 0.1094 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4125 B( 2-C , 6-H ) : 0.9794 +B( 2-C , 18-C ) : 0.1092 B( 3-C , 4-C ) : 1.4213 B( 3-C , 8-C ) : 1.0081 +B( 4-C , 7-H ) : 0.9793 B( 4-C , 18-C ) : 1.4526 B( 8-C , 9-C ) : 1.9966 +B( 8-C , 11-H ) : 0.9708 B( 9-C , 10-H ) : 0.9834 B( 9-C , 12-H ) : 0.9833 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9526 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04032 -11.03924 -11.03233 -11.03158 -11.02874 -11.02813 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 96.1 1.1 + 2 C s 0.0 0.0 0.0 0.0 2.9 0.6 + 3 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.2 6.4 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.6 91.8 + + 6 7 8 9 10 11 + -11.02769 -11.02745 -11.01816 -11.01682 -1.10590 -1.03049 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.4 11.5 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 2.7 0.0 0.0 0.0 12.0 1.9 + 1 C pz 0.0 0.0 0.0 0.0 0.4 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.7 + 1 C py 0.0 0.0 0.0 0.0 0.5 0.9 + 2 C s 95.7 0.6 0.0 0.0 12.0 1.7 + 2 C pz 0.0 0.0 0.0 0.0 0.4 0.2 + 2 C px 0.0 0.0 0.0 0.0 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0.72488 0.76471 0.83608 0.87004 0.89419 0.90695 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.6 0.1 7.4 0.4 0.6 2.0 + 0 C pz 0.1 1.1 0.1 2.7 0.0 1.5 + 0 C px 0.2 2.8 0.2 7.5 0.1 4.2 + 0 C py 0.0 0.0 11.4 0.1 0.1 0.1 + 1 C s 6.2 12.1 1.3 0.2 2.7 5.8 + 1 C pz 0.0 0.2 1.1 2.9 0.8 0.7 + 1 C px 0.1 0.6 2.5 9.0 0.1 1.3 + 1 C py 3.1 0.1 0.0 1.6 19.0 0.4 + 2 C s 1.4 11.9 0.1 8.0 5.5 0.9 + 2 C pz 0.1 0.0 2.0 0.6 0.5 2.7 + 2 C px 0.4 0.1 5.3 1.4 4.1 3.7 + 2 C py 0.6 0.1 0.3 0.1 9.9 6.7 + 3 C s 2.1 0.6 4.7 0.0 0.5 1.2 + 3 C pz 0.0 1.4 0.0 1.4 1.1 3.1 + 3 C px 0.0 2.9 1.5 1.9 2.0 6.3 + 3 C py 0.0 0.4 9.9 0.9 0.1 1.7 + 4 C s 0.4 9.9 2.0 0.4 0.0 11.1 + 4 C pz 0.7 0.1 1.0 0.6 3.2 0.1 + 4 C px 2.4 0.5 2.5 0.0 8.2 0.0 + 4 C py 0.2 2.1 0.1 12.3 0.2 3.7 + 5 H s 6.2 6.5 0.3 1.6 3.2 4.8 + 6 H s 1.9 2.6 3.1 5.6 1.5 0.6 + 7 H s 1.7 1.9 0.1 5.5 4.8 0.2 + 8 C s 0.9 0.2 4.1 0.8 0.2 0.6 + 8 C pz 0.1 0.3 0.5 0.8 0.9 0.1 + 8 C px 0.0 0.5 0.7 0.2 0.2 1.1 + 8 C py 0.1 0.0 0.0 0.3 0.8 0.6 + 9 C pz 0.1 0.0 0.8 0.8 0.8 0.5 + 9 C px 0.1 0.1 1.2 0.7 0.7 1.3 + 9 C py 0.0 0.1 0.7 1.0 1.4 0.1 +10 H s 0.1 0.0 1.2 1.0 1.1 0.7 +11 H s 0.5 0.1 2.9 1.4 1.1 0.8 +12 H s 0.0 0.0 1.0 1.1 1.2 0.4 +13 C s 11.0 0.5 2.9 2.5 2.8 3.2 +13 C pz 0.4 0.0 0.4 1.0 0.1 0.0 +13 C px 0.8 0.0 1.1 2.1 0.5 0.1 +13 C py 0.2 0.1 0.0 0.3 0.4 0.0 +14 H s 7.7 0.0 2.6 0.4 2.3 0.3 +15 C s 9.1 4.7 0.2 1.4 0.3 0.0 +15 C pz 0.1 0.5 0.7 0.1 0.5 0.5 +15 C px 0.1 0.3 2.9 0.1 1.1 0.5 +15 C py 0.2 5.1 2.0 8.2 0.0 1.8 +16 H s 5.0 3.5 1.8 1.2 0.3 0.5 +17 H s 4.3 7.5 3.2 2.6 0.3 0.4 +18 C s 10.9 13.5 1.4 5.6 0.8 0.0 +18 C pz 0.0 0.1 2.6 0.3 2.3 0.0 +18 C px 0.0 0.0 5.5 1.1 5.8 1.0 +18 C py 1.6 1.5 1.4 0.3 0.0 20.5 +19 H s 4.3 3.6 1.4 0.0 6.1 2.3 + + 54 55 56 57 58 59 + 0.94933 0.97206 1.03619 1.04179 1.13251 1.16281 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.1 0.7 0.2 0.5 0.3 2.0 + 0 C pz 0.2 0.4 0.0 0.1 5.7 0.1 + 0 C px 0.4 0.1 0.0 0.2 12.4 2.1 + 0 C py 0.0 7.7 1.0 0.0 1.2 11.2 + 1 C s 0.0 1.6 0.5 0.5 0.0 3.1 + 1 C pz 0.8 0.1 0.0 0.1 0.7 3.1 + 1 C px 3.8 0.3 0.0 0.2 4.2 5.4 + 1 C py 2.2 0.0 1.7 0.4 8.1 3.1 + 2 C s 0.7 0.0 0.1 0.4 0.2 2.6 + 2 C pz 0.3 0.3 0.2 0.8 0.4 2.5 + 2 C px 0.6 1.2 0.3 0.2 0.0 7.5 + 2 C py 2.0 1.8 4.3 3.6 9.0 0.5 + 3 C s 8.5 0.0 0.2 0.8 0.1 2.4 + 3 C pz 0.0 1.2 3.1 0.3 2.5 0.0 + 3 C px 0.6 3.0 1.6 5.0 7.3 0.3 + 3 C py 1.0 5.7 2.5 0.4 0.0 10.7 + 4 C s 0.0 0.6 0.0 0.0 0.1 2.8 + 4 C pz 1.1 0.6 0.0 0.1 1.4 2.0 + 4 C px 3.3 2.5 1.0 0.1 5.5 2.8 + 4 C py 2.0 0.3 6.2 2.8 3.1 5.1 + 5 H s 0.1 1.2 0.1 0.0 0.0 2.3 + 6 H s 0.4 1.3 0.0 0.0 0.0 2.0 + 7 H s 0.1 0.1 0.4 0.3 0.2 1.8 + 8 C s 0.0 0.9 3.7 7.4 0.0 0.4 + 8 C pz 2.6 2.3 5.5 7.7 0.0 0.0 + 8 C px 5.7 2.2 0.9 5.1 0.2 0.1 + 8 C py 6.2 3.5 9.3 8.6 0.3 1.9 + 9 C s 0.0 0.1 4.9 7.6 0.1 0.0 + 9 C pz 1.8 0.4 5.7 7.7 0.1 0.2 + 9 C px 4.3 1.1 3.3 2.6 0.0 0.2 + 9 C py 7.7 4.9 4.5 9.7 0.0 0.1 +10 H s 4.9 1.9 0.6 0.2 0.0 0.1 +11 H s 5.6 1.9 0.0 0.6 0.0 0.0 +12 H s 5.3 2.4 0.0 0.4 0.0 0.1 +13 C s 0.1 0.1 3.6 2.7 1.6 0.1 +13 C pz 0.3 1.9 1.7 1.8 2.8 0.1 +13 C px 1.6 8.2 1.5 2.2 4.7 0.0 +13 C py 3.4 6.4 9.9 5.3 3.0 4.4 +14 H s 1.4 5.7 0.0 0.1 1.1 0.0 +15 C s 0.2 0.1 4.1 3.2 2.8 0.3 +15 C pz 0.9 1.4 2.9 1.6 1.0 0.5 +15 C px 3.1 6.1 4.4 2.1 1.0 1.1 +15 C py 1.1 5.5 4.7 4.4 4.6 0.1 +16 H s 1.7 5.5 0.7 0.2 0.0 0.5 +17 H s 1.8 4.4 0.0 0.1 0.2 0.1 +18 C s 0.5 0.6 1.3 1.1 0.6 2.3 +18 C pz 0.8 0.4 0.1 0.0 1.9 1.8 +18 C px 1.1 1.0 0.0 0.3 1.9 6.3 +18 C py 1.6 0.0 3.1 0.5 9.4 2.0 +19 H s 0.7 0.4 0.0 0.0 0.1 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9995 6.0000 0.0005 3.9803 3.9803 0.0000 + 1 C 6.0620 6.0000 -0.0620 3.9791 3.9791 0.0000 + 2 C 6.0658 6.0000 -0.0658 3.9785 3.9785 -0.0000 + 3 C 5.9941 6.0000 0.0059 3.9799 3.9799 0.0000 + 4 C 6.0666 6.0000 -0.0666 3.9784 3.9784 -0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 6 H 0.9372 1.0000 0.0628 0.9961 0.9961 -0.0000 + 7 H 0.9364 1.0000 0.0636 0.9960 0.9960 -0.0000 + 8 C 6.0569 6.0000 -0.0569 3.9763 3.9763 0.0000 + 9 C 6.1328 6.0000 -0.1328 3.9746 3.9746 -0.0000 + 10 H 0.9363 1.0000 0.0637 0.9959 0.9959 -0.0000 + 11 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 12 H 0.9367 1.0000 0.0633 0.9960 0.9960 -0.0000 + 13 C 6.0568 6.0000 -0.0568 3.9764 3.9764 -0.0000 + 14 H 0.9395 1.0000 0.0605 0.9963 0.9963 -0.0000 + 15 C 6.1324 6.0000 -0.1324 3.9753 3.9753 -0.0000 + 16 H 0.9381 1.0000 0.0619 0.9962 0.9962 -0.0000 + 17 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 18 C 6.0618 6.0000 -0.0618 3.9785 3.9785 0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3923 B( 0-C , 3-C ) : 0.1098 B( 0-C , 13-C ) : 1.0328 +B( 0-C , 18-C ) : 1.3991 B( 1-C , 2-C ) : 1.4526 B( 1-C , 4-C ) : 0.1092 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.4039 B( 2-C , 6-H ) : 0.9711 +B( 2-C , 18-C ) : 0.1090 B( 3-C , 4-C ) : 1.4129 B( 3-C , 8-C ) : 0.9949 +B( 4-C , 7-H ) : 0.9710 B( 4-C , 18-C ) : 1.4436 B( 8-C , 9-C ) : 1.9890 +B( 8-C , 11-H ) : 0.9626 B( 9-C , 10-H ) : 0.9754 B( 9-C , 12-H ) : 0.9752 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9451 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.901 sec +Sum of individual times .... 2.719 sec ( 93.7%) + +Fock matrix formation .... 2.708 sec ( 93.3%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.008 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771473142534 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.004.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.004.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.001399, 0.006597 -0.104364) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00288 0.10472 -1.14991 +Nuclear contribution : -0.01516 -0.07151 1.13119 + ----------------------------------------- +Total Dipole Moment : -0.01228 0.03321 -0.01872 + ----------------------------------------- +Magnitude (a.u.) : 0.04006 +Magnitude (Debye) : 0.10182 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.149791 0.023362 0.020911 +Rotational constants in MHz : 4490.608289 700.373861 626.888632 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.034286 0.003460 -0.020422 +x,y,z [Debye]: -0.087148 0.008795 -0.051908 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 5 * + * * + * Dihedral ( 9, 8, 3, 2) : 130.90909091 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0366761637 RMS(Int)= 0.4813753131 + Iter 1: RMS(Cart)= 0.0366761637 RMS(Int)= 0.3920257099 + Iter 2: RMS(Cart)= 0.0366761637 RMS(Int)= 0.3037257069 + Iter 3: RMS(Cart)= 0.0366761637 RMS(Int)= 0.2169988309 + Iter 4: RMS(Cart)= 0.0366761637 RMS(Int)= 0.1322969000 + Iter 5: RMS(Cart)= 0.0242607138 RMS(Int)= 0.0775638269 + Iter 6: RMS(Cart)= 0.0142237181 RMS(Int)= 0.0459973714 + Iter 7: RMS(Cart)= 0.0084350356 RMS(Int)= 0.0274680157 + Iter 8: RMS(Cart)= 0.0050371072 RMS(Int)= 0.0164719774 + Iter 9: RMS(Cart)= 0.0030206447 RMS(Int)= 0.0099029391 + Iter 10: RMS(Cart)= 0.0018160091 RMS(Int)= 0.0059627367 + Iter 11: RMS(Cart)= 0.0010934515 RMS(Int)= 0.0035935781 + Iter 12: RMS(Cart)= 0.0006589933 RMS(Int)= 0.0021669544 + Iter 13: RMS(Cart)= 0.0003973779 RMS(Int)= 0.0013071277 + Iter 14: RMS(Cart)= 0.0002397021 RMS(Int)= 0.0007886314 + Iter 15: RMS(Cart)= 0.0001446199 RMS(Int)= 0.0004758643 + Iter 16: RMS(Cart)= 0.0000872644 RMS(Int)= 0.0002871601 + Iter 17: RMS(Cart)= 0.0000526597 RMS(Int)= 0.0001732944 + Iter 18: RMS(Cart)= 0.0000317789 RMS(Int)= 0.0001045819 + Iter 19: RMS(Cart)= 0.0000191783 RMS(Int)= 0.0000631154 + Iter 20: RMS(Cart)= 0.0000115742 RMS(Int)= 0.0000380907 + Iter 21: RMS(Cart)= 0.0000069851 RMS(Int)= 0.0000229882 + Iter 22: RMS(Cart)= 0.0000042156 RMS(Int)= 0.0000138737 + Iter 23: RMS(Cart)= 0.0000025442 RMS(Int)= 0.0000083730 + Iter 24: RMS(Cart)= 0.0000015354 RMS(Int)= 0.0000050532 + Iter 25: RMS(Cart)= 0.0000009267 RMS(Int)= 0.0000030497 + Iter 26: RMS(Cart)= 0.0000005593 RMS(Int)= 0.0000018405 + Iter 27: RMS(Cart)= 0.0000003375 RMS(Int)= 0.0000011108 + Iter 28: RMS(Cart)= 0.0000002037 RMS(Int)= 0.0000006704 + Iter 29: RMS(Cart)= 0.0000001229 RMS(Int)= 0.0000004046 + Iter 30: RMS(Cart)= 0.0000000742 RMS(Int)= 0.0000002442 + Iter 31: RMS(Cart)= 0.0000000448 RMS(Int)= 0.0000001474 + Iter 32: RMS(Cart)= 0.0000000270 RMS(Int)= 0.0000000889 +CONVERGED +Small eigenvalue found = 1.941e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3983 0.612181 + 2. B(C 2,C 1) 1.3844 0.641060 + 3. B(C 3,C 2) 1.4023 0.617147 + 4. B(C 4,C 3) 1.3923 0.621264 + 5. B(H 5,C 1) 1.0862 0.371590 + 6. B(H 6,C 2) 1.0862 0.369942 + 7. B(H 7,C 4) 1.0840 0.370059 + 8. B(C 8,C 3) 1.5155 0.400563 + 9. B(C 9,C 8) 1.3862 0.839801 + 10. B(H 10,C 9) 1.1213 0.371119 + 11. B(H 11,C 8) 1.0959 0.364870 + 12. B(H 12,C 9) 1.0894 0.371399 + 13. B(C 13,C 0) 1.4983 0.421990 + 14. B(H 14,C 13) 1.0864 0.367540 + 15. B(C 15,C 13) 1.3172 0.827765 + 16. B(H 16,C 15) 1.0825 0.373067 + 17. B(H 17,C 15) 1.0820 0.372068 + 18. B(C 18,C 0) 1.3984 0.613931 + 19. B(C 18,C 4) 1.3854 0.638493 + 20. B(H 19,C 18) 1.0837 0.369924 + 21. A(C 13,C 0,C 18) 119.1558 0.404585 + 22. A(C 1,C 0,C 18) 118.0765 0.432311 + 23. A(C 1,C 0,C 13) 122.7604 0.404381 + 24. A(C 0,C 1,C 2) 120.7622 0.435687 + 25. A(C 0,C 1,H 5) 120.1399 0.354029 + 26. A(C 2,C 1,H 5) 119.0945 0.356809 + 27. A(C 1,C 2,H 6) 119.3392 0.356540 + 28. A(C 1,C 2,C 3) 120.8376 0.436322 + 29. A(C 3,C 2,H 6) 119.8187 0.354247 + 30. A(C 2,C 3,C 8) 119.8200 0.401254 + 31. A(C 4,C 3,C 8) 120.9256 0.401724 + 32. A(C 2,C 3,C 4) 118.3134 0.433865 + 33. A(C 3,C 4,H 7) 119.6437 0.354666 + 34. A(H 7,C 4,C 18) 119.7596 0.356316 + 35. A(C 3,C 4,C 18) 120.5923 0.436529 + 36. A(C 3,C 8,C 9) 121.7976 0.423803 + 37. A(C 3,C 8,H 11) 115.6828 0.328777 + 38. A(C 9,C 8,H 11) 120.6471 0.372515 + 39. A(H 10,C 9,H 12) 113.3019 0.293647 + 40. A(C 8,C 9,H 10) 124.7875 0.373606 + 41. A(C 8,C 9,H 12) 121.9102 0.373655 + 42. A(C 0,C 13,H 14) 114.0314 0.332022 + 43. A(C 0,C 13,C 15) 126.9117 0.426670 + 44. A(H 14,C 13,C 15) 119.0569 0.372056 + 45. A(C 13,C 15,H 16) 123.2323 0.373014 + 46. A(C 13,C 15,H 17) 121.2754 0.372842 + 47. A(H 16,C 15,H 17) 115.4923 0.293973 + 48. A(C 0,C 18,C 4) 121.2030 0.435597 + 49. A(C 0,C 18,H 19) 119.3490 0.353931 + 50. A(C 4,C 18,H 19) 119.4448 0.356294 + 51. D(C 2,C 1,C 0,C 13) -179.8660 0.025894 + 52. D(C 2,C 1,C 0,C 18) -0.8587 0.025894 + 53. D(H 5,C 1,C 0,C 13) -0.5325 0.025894 + 54. D(H 5,C 1,C 0,C 18) 178.4748 0.025894 + 55. D(C 3,C 2,C 1,H 5) 178.3824 0.028559 + 56. D(C 3,C 2,C 1,C 0) -2.2772 0.028559 + 57. D(H 6,C 2,C 1,H 5) -0.8366 0.028559 + 58. D(H 6,C 2,C 1,C 0) 178.5038 0.028559 + 59. D(C 4,C 3,C 2,H 6) -175.5296 0.026341 + 60. D(C 4,C 3,C 2,C 1) 5.2552 0.026341 + 61. D(C 8,C 3,C 2,H 6) -6.5238 0.026341 + 62. D(C 8,C 3,C 2,C 1) 174.2610 0.026341 + 63. D(H 7,C 4,C 3,C 2) 175.5961 0.026715 + 64. D(H 7,C 4,C 3,C 8) 6.7169 0.026715 + 65. D(C 18,C 4,C 3,C 2) -5.1670 0.026715 + 66. D(C 18,C 4,C 3,C 8) -174.0462 0.026715 + 67. D(C 9,C 8,C 3,C 2) 130.9091 0.011031 C + 68. D(C 9,C 8,C 3,C 4) -60.3776 0.011031 + 69. D(H 11,C 8,C 3,C 2) -64.5862 0.011031 + 70. D(H 11,C 8,C 3,C 4) 104.1272 0.011031 + 71. D(H 10,C 9,C 8,C 3) -7.7484 0.051518 + 72. D(H 10,C 9,C 8,H 11) -171.4969 0.051518 + 73. D(H 12,C 9,C 8,C 3) 172.0106 0.051518 + 74. D(H 12,C 9,C 8,H 11) 8.2621 0.051518 + 75. D(H 14,C 13,C 0,C 1) 179.1403 0.012183 + 76. D(H 14,C 13,C 0,C 18) 0.1433 0.012183 + 77. D(C 15,C 13,C 0,C 1) -0.8916 0.012183 + 78. D(C 15,C 13,C 0,C 18) -179.8887 0.012183 + 79. D(H 16,C 15,C 13,C 0) 0.0101 0.049887 + 80. D(H 16,C 15,C 13,H 14) 179.9767 0.049887 + 81. D(H 17,C 15,C 13,C 0) -179.9832 0.049887 + 82. D(H 17,C 15,C 13,H 14) -0.0166 0.049887 + 83. D(C 4,C 18,C 0,C 1) 0.9379 0.026051 + 84. D(H 19,C 18,C 4,C 3) -178.5181 0.028316 + 85. D(H 19,C 18,C 0,C 1) -178.4083 0.026051 + 86. D(H 19,C 18,C 0,C 13) 0.6358 0.026051 + 87. D(C 0,C 18,C 4,C 3) 2.1363 0.028316 + 88. D(C 4,C 18,C 0,C 13) 179.9820 0.026051 + 89. D(C 0,C 18,C 4,H 7) -178.6277 0.028316 + 90. D(H 19,C 18,C 4,H 7) 0.7179 0.028316 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.329694 -1.368113 -0.139634 + C -0.864442 -0.957002 0.460605 + C -1.211941 0.382424 0.501404 + C -0.353817 1.363755 -0.015425 + C 0.803679 0.950673 -0.669631 + H -1.538451 -1.690928 0.892938 + H -2.156548 0.673733 0.951703 + H 1.445621 1.686880 -1.139745 + C -0.810829 2.807402 -0.077980 + C -0.022918 3.844208 0.397158 + H 0.933765 3.711479 0.966678 + H -1.657536 3.009120 -0.743882 + H -0.289195 4.888714 0.239466 + C 0.748270 -2.804914 -0.211523 + H 1.694018 -2.965231 -0.721609 + C 0.096956 -3.843657 0.269893 + H -0.849198 -3.761872 0.789522 + H 0.485923 -4.847952 0.166059 + C 1.149722 -0.390200 -0.711252 + H 2.067228 -0.688518 -1.204743 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.623032 -2.585358 -0.263869 + 1 C 6.0000 0 12.011 -1.633559 -1.808471 0.870418 + 2 C 6.0000 0 12.011 -2.290236 0.722677 0.947517 + 3 C 6.0000 0 12.011 -0.668618 2.577124 -0.029149 + 4 C 6.0000 0 12.011 1.518733 1.796512 -1.265420 + 5 H 1.0000 0 1.008 -2.907252 -3.195391 1.687408 + 6 H 1.0000 0 1.008 -4.075286 1.273171 1.798457 + 7 H 1.0000 0 1.008 2.731828 3.187741 -2.153806 + 8 C 6.0000 0 12.011 -1.532245 5.305221 -0.147361 + 9 C 6.0000 0 12.011 -0.043309 7.264500 0.750519 + 10 H 1.0000 0 1.008 1.764560 7.013678 1.826757 + 11 H 1.0000 0 1.008 -3.132289 5.686413 -1.405734 + 12 H 1.0000 0 1.008 -0.546499 9.238330 0.452524 + 13 C 6.0000 0 12.011 1.414025 -5.300520 -0.399721 + 14 H 1.0000 0 1.008 3.201231 -5.603475 -1.363644 + 15 C 6.0000 0 12.011 0.183219 -7.263460 0.510024 + 16 H 1.0000 0 1.008 -1.604751 -7.108909 1.491981 + 17 H 1.0000 0 1.008 0.918261 -9.161302 0.313806 + 18 C 6.0000 0 12.011 2.172660 -0.737371 -1.344072 + 19 H 1.0000 0 1.008 3.906495 -1.301110 -2.276635 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395552745243 0.00000000 0.00000000 + C 2 1 0 1.383004801029 120.90210087 0.00000000 + C 3 2 1 1.393353187472 120.91255549 0.00000000 + C 4 3 2 1.391543384529 118.40142445 359.84940915 + H 2 1 3 1.081450413561 120.02087012 180.07058326 + H 3 2 1 1.082660170644 119.53533904 180.02138982 + H 5 4 3 1.082573554477 119.64406838 180.25128361 + C 4 3 2 1.511012438348 120.58804286 180.41316412 + C 9 4 3 1.309496730854 124.29205837 98.18182244 + H 10 9 4 1.081795388579 122.25926948 0.94323203 + H 9 4 3 1.086417828741 115.80971449 279.61774658 + H 10 9 4 1.081589821086 121.86415399 180.71441731 + C 1 2 3 1.496827243497 122.90705677 180.02458970 + H 14 1 2 1.084433149207 114.14526313 179.67282528 + C 14 1 2 1.313426355523 126.90229909 359.64086182 + H 16 14 1 1.080370477542 123.12862253 0.00000000 + H 16 14 1 1.081100273123 121.27678376 180.01680642 + C 5 4 3 1.384097140422 120.64910361 0.24160647 + H 19 5 4 1.082673128830 119.50517285 179.92676045 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637212493951 0.00000000 0.00000000 + C 2 1 0 2.613500315843 120.90210087 0.00000000 + C 3 2 1 2.633055932147 120.91255549 0.00000000 + C 4 3 2 2.629635900229 118.40142445 359.84940915 + H 2 1 3 2.043645109046 120.02087012 180.07058326 + H 3 2 1 2.045931218621 119.53533904 180.02138982 + H 5 4 3 2.045767537788 119.64406838 180.25128361 + C 4 3 2 2.855399693426 120.58804286 180.41316412 + C 9 4 3 2.474590194578 124.29205837 98.18182244 + H 10 9 4 2.044297017353 122.25926948 0.94323203 + H 9 4 3 2.053032163331 115.80971449 279.61774658 + H 10 9 4 2.043908551090 121.86415399 180.71441731 + C 1 2 3 2.828593560001 122.90705677 180.02458970 + H 14 1 2 2.049281662548 114.14526313 179.67282528 + C 14 1 2 2.482016109012 126.90229909 359.64086182 + H 16 14 1 2.041604325727 123.12862253 0.00000000 + H 16 14 1 2.042983439510 121.27678376 180.01680642 + C 5 4 3 2.615564538141 120.64910361 0.24160647 + H 19 5 4 2.045955706044 119.50517285 179.92676045 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 449.3669390457 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.702e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.658058198919 Eh + Energy Change : -379.658058198919 Eh + MAX-DP : 0.047240940922 + RMS-DP : 0.002097931296 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.678137550709 Eh + Energy Change : -0.020079351790 Eh + MAX-DP : 0.045607386701 + RMS-DP : 0.002004483064 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.695821508566 Eh + Energy Change : -0.017683957858 Eh + MAX-DP : 0.126692450357 + RMS-DP : 0.005528626927 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.090467065345 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.768648698841 Eh + Energy Change : -0.072827190275 Eh + MAX-DP : 0.054508665366 + RMS-DP : 0.002412213654 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.036702791443 + DIIS coefficients: + -0.55590 1.55590 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.757405822669 Eh + Energy Change : 0.011242876172 Eh + MAX-DP : 0.013765495026 + RMS-DP : 0.000657837110 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.010288512876 + DIIS coefficients: + -0.02801 -0.26969 1.29769 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.756489198516 Eh + Energy Change : 0.000916624153 Eh + MAX-DP : 0.005432047569 + RMS-DP : 0.000325146524 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004045848379 + DIIS coefficients: + 0.02789 -0.03077 -0.62631 1.62919 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.757987695037 Eh + Energy Change : -0.001498496521 Eh + MAX-DP : 0.003700603253 + RMS-DP : 0.000178912357 + Orbital gradient : 0.001918841947 + Orbital Rotation : 0.001918841947 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.758638130226 Eh + Energy Change : -0.000650435189 Eh + MAX-DP : 0.000753321539 + RMS-DP : 0.000042587341 + Orbital gradient : 0.000308102282 + Orbital Rotation : 0.000391795089 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.758640605075 Eh + Energy Change : -0.000002474849 Eh + MAX-DP : 0.000927421532 + RMS-DP : 0.000044822616 + Orbital gradient : 0.000164495690 + Orbital Rotation : 0.000422074839 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.758641516982 Eh + Energy Change : -0.000000911907 Eh + MAX-DP : 0.000072156755 + RMS-DP : 0.000004420650 + Orbital gradient : 0.000024751934 + Orbital Rotation : 0.000033650838 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.758641533193 Eh + Energy Change : -0.000000016210 Eh + MAX-DP : 0.000028758926 + RMS-DP : 0.000002189090 + Orbital gradient : 0.000012583694 + Orbital Rotation : 0.000028549889 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.75864154 Eh -10333.75799 eV + +Components: +Nuclear Repulsion : 449.36693905 Eh 12227.89607 eV +Electronic Energy : -829.12558058 Eh -22561.65406 eV +One Electron Energy: -1406.91728099 Eh -38284.16555 eV +Two Electron Energy: 577.79170040 Eh 15722.51149 eV + +Virial components: +Potential Energy : -756.34685977 Eh -20581.24438 eV +Kinetic Energy : 376.58821823 Eh 10247.48639 eV +Virial Ratio : 2.00841881 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.7942e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.4111e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0602e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.5512e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.6520e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039273 -300.3939 + 1 2.0000 -11.038858 -300.3826 + 2 2.0000 -11.031455 -300.1812 + 3 2.0000 -11.029433 -300.1261 + 4 2.0000 -11.028034 -300.0880 + 5 2.0000 -11.027913 -300.0848 + 6 2.0000 -11.027585 -300.0759 + 7 2.0000 -11.026695 -300.0516 + 8 2.0000 -11.017614 -299.8045 + 9 2.0000 -11.016756 -299.7812 + 10 2.0000 -1.102854 -30.0102 + 11 2.0000 -1.023122 -27.8406 + 12 2.0000 -0.974021 -26.5044 + 13 2.0000 -0.958032 -26.0694 + 14 2.0000 -0.912758 -24.8374 + 15 2.0000 -0.798139 -21.7185 + 16 2.0000 -0.770099 -20.9555 + 17 2.0000 -0.728714 -19.8293 + 18 2.0000 -0.706737 -19.2313 + 19 2.0000 -0.633382 -17.2352 + 20 2.0000 -0.602110 -16.3843 + 21 2.0000 -0.576926 -15.6990 + 22 2.0000 -0.561820 -15.2879 + 23 2.0000 -0.550652 -14.9840 + 24 2.0000 -0.531547 -14.4641 + 25 2.0000 -0.515526 -14.0282 + 26 2.0000 -0.496367 -13.5068 + 27 2.0000 -0.462668 -12.5898 + 28 2.0000 -0.451538 -12.2870 + 29 2.0000 -0.426897 -11.6165 + 30 2.0000 -0.412678 -11.2295 + 31 2.0000 -0.358999 -9.7689 + 32 2.0000 -0.303514 -8.2590 + 33 2.0000 -0.283425 -7.7124 + 34 2.0000 -0.240798 -6.5524 + 35 0.0000 0.220977 6.0131 + 36 0.0000 0.272367 7.4115 + 37 0.0000 0.298322 8.1177 + 38 0.0000 0.369548 10.0559 + 39 0.0000 0.518648 14.1131 + 40 0.0000 0.564815 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0.175588 0.289528 -0.596168 0.260910 + 19H 1s -0.265549 -0.139438 -0.016443 -0.030384 0.042290 0.273667 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001065 + 1 C : -0.062162 + 2 C : -0.064378 + 3 C : 0.003008 + 4 C : -0.065724 + 5 H : 0.062362 + 6 H : 0.061450 + 7 H : 0.064129 + 8 C : -0.056579 + 9 C : -0.116840 + 10 H : 0.056666 + 11 H : 0.064397 + 12 H : 0.056716 + 13 C : -0.056402 + 14 H : 0.060019 + 15 C : -0.131685 + 16 H : 0.061593 + 17 H : 0.063761 + 18 C : -0.062396 + 19 H : 0.061000 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117187 s : 3.117187 + pz : 0.984565 p : 2.881747 + px : 0.961236 + py : 0.935946 + 1 C s : 3.127006 s : 3.127006 + pz : 0.992942 p : 2.935156 + px : 0.972787 + py : 0.969427 + 2 C s : 3.128916 s : 3.128916 + pz : 1.003423 p : 2.935462 + px : 0.978579 + py : 0.953460 + 3 C s : 3.123532 s : 3.123532 + pz : 0.978329 p : 2.873461 + px : 0.959373 + py : 0.935758 + 4 C s : 3.126681 s : 3.126681 + pz : 0.992300 p : 2.939043 + px : 0.978044 + py : 0.968699 + 5 H s : 0.937638 s : 0.937638 + 6 H s : 0.938550 s : 0.938550 + 7 H s : 0.935871 s : 0.935871 + 8 C s : 3.160780 s : 3.160780 + pz : 0.991991 p : 2.895799 + px : 0.974129 + py : 0.929680 + 9 C s : 3.172223 s : 3.172223 + pz : 1.006339 p : 2.944616 + px : 0.966598 + py : 0.971680 + 10 H s : 0.943334 s : 0.943334 + 11 H s : 0.935603 s : 0.935603 + 12 H s : 0.943284 s : 0.943284 + 13 C s : 3.133833 s : 3.133833 + pz : 0.991483 p : 2.922569 + px : 0.985426 + py : 0.945661 + 14 H s : 0.939981 s : 0.939981 + 15 C s : 3.142165 s : 3.142165 + pz : 1.006007 p : 2.989521 + px : 0.996299 + py : 0.987215 + 16 H s : 0.938407 s : 0.938407 + 17 H s : 0.936239 s : 0.936239 + 18 C s : 3.128125 s : 3.128125 + pz : 0.994488 p : 2.934272 + px : 0.981875 + py : 0.957909 + 19 H s : 0.939000 s : 0.939000 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0005 B( 0-C , 2-C ) : -0.0587 B( 0-C , 4-C ) : -0.0580 +B( 0-C , 5-H ) : -0.0503 B( 0-C , 13-C ) : 0.8072 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0089 B( 0-C , 19-H ) : -0.0521 B( 1-C , 2-C ) : 1.0292 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7875 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0656 B( 2-C , 3-C ) : 0.9958 B( 2-C , 4-C ) : -0.0662 +B( 2-C , 5-H ) : -0.0526 B( 2-C , 6-H ) : 0.7879 B( 2-C , 8-C ) : -0.0557 +B( 3-C , 4-C ) : 1.0093 B( 3-C , 6-H ) : -0.0513 B( 3-C , 7-H ) : -0.0525 +B( 3-C , 8-C ) : 0.7811 B( 3-C , 9-C ) : -0.0515 B( 3-C , 18-C ) : -0.0598 +B( 4-C , 7-H ) : 0.7886 B( 4-C , 8-C ) : -0.0531 B( 4-C , 18-C ) : 1.0223 +B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0516 B( 8-C , 9-C ) : 1.1517 +B( 8-C , 11-H ) : 0.7727 B( 9-C , 10-H ) : 0.7654 B( 9-C , 12-H ) : 0.7762 +B( 10-H , 12-H ) : -0.0510 B( 13-C , 14-H ) : 0.7847 B( 13-C , 15-C ) : 1.2045 +B( 13-C , 17-H ) : -0.0510 B( 13-C , 18-C ) : -0.0588 B( 14-H , 15-C ) : -0.0583 +B( 15-C , 16-H ) : 0.7837 B( 15-C , 17-H ) : 0.7881 B( 18-C , 19-H ) : 0.7885 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007892 + 1 C : -0.032875 + 2 C : -0.035525 + 3 C : 0.011460 + 4 C : -0.036591 + 5 H : 0.031044 + 6 H : 0.029707 + 7 H : 0.031786 + 8 C : -0.024732 + 9 C : -0.061852 + 10 H : 0.028766 + 11 H : 0.032624 + 12 H : 0.026938 + 13 C : -0.022604 + 14 H : 0.028395 + 15 C : -0.075872 + 16 H : 0.032264 + 17 H : 0.033271 + 18 C : -0.033492 + 19 H : 0.029396 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013400 s : 3.013400 + pz : 0.996534 p : 2.978708 + px : 1.001076 + py : 0.981098 + 1 C s : 3.009274 s : 3.009274 + pz : 1.002158 p : 3.023601 + px : 1.007606 + py : 1.013837 + 2 C s : 3.011269 s : 3.011269 + pz : 1.010603 p : 3.024256 + px : 1.005884 + py : 1.007769 + 3 C s : 3.018728 s : 3.018728 + pz : 0.990193 p : 2.969812 + px : 0.999434 + py : 0.980185 + 4 C s : 3.008591 s : 3.008591 + pz : 1.004173 p : 3.028000 + px : 1.011056 + py : 1.012770 + 5 H s : 0.968956 s : 0.968956 + 6 H s : 0.970293 s : 0.970293 + 7 H s : 0.968214 s : 0.968214 + 8 C s : 3.043932 s : 3.043932 + pz : 1.000119 p : 2.980800 + px : 1.000523 + py : 0.980157 + 9 C s : 3.043023 s : 3.043023 + pz : 1.014484 p : 3.018829 + px : 0.993889 + py : 1.010456 + 10 H s : 0.971234 s : 0.971234 + 11 H s : 0.967376 s : 0.967376 + 12 H s : 0.973062 s : 0.973062 + 13 C s : 3.015257 s : 3.015257 + pz : 1.000148 p : 3.007347 + px : 1.010759 + py : 0.996440 + 14 H s : 0.971605 s : 0.971605 + 15 C s : 3.009365 s : 3.009365 + pz : 1.016202 p : 3.066507 + px : 1.021679 + py : 1.028626 + 16 H s : 0.967736 s : 0.967736 + 17 H s : 0.966729 s : 0.966729 + 18 C s : 3.010450 s : 3.010450 + pz : 1.004108 p : 3.023042 + px : 1.007469 + py : 1.011465 + 19 H s : 0.970604 s : 0.970604 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3956 B( 0-C , 3-C ) : 0.1094 B( 0-C , 13-C ) : 1.0473 +B( 0-C , 18-C ) : 1.4099 B( 1-C , 2-C ) : 1.4699 B( 1-C , 4-C ) : 0.1068 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4011 B( 2-C , 6-H ) : 0.9797 +B( 2-C , 18-C ) : 0.1093 B( 3-C , 4-C ) : 1.4221 B( 3-C , 8-C ) : 1.0204 +B( 4-C , 7-H ) : 0.9789 B( 4-C , 18-C ) : 1.4497 B( 8-C , 9-C ) : 1.9773 +B( 8-C , 11-H ) : 0.9745 B( 9-C , 10-H ) : 0.9863 B( 9-C , 12-H ) : 0.9870 +B( 13-C , 14-H ) : 0.9760 B( 13-C , 15-C ) : 1.9516 B( 15-C , 16-H ) : 0.9814 +B( 15-C , 17-H ) : 0.9841 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03927 -11.03886 -11.03146 -11.02943 -11.02803 -11.02791 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 99.1 0.7 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 56.9 41.1 + 2 C s 0.0 0.0 0.0 0.0 1.5 0.3 + 3 C s 0.7 99.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 29.7 45.2 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 11.8 13.2 + + 6 7 8 9 10 11 + -11.02759 -11.02669 -11.01761 -11.01676 -1.10285 -1.02312 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.9 11.6 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.1 1.7 0.0 0.0 12.2 1.4 + 1 C pz 0.0 0.0 0.0 0.0 0.3 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.6 1.2 + 2 C s 0.0 98.0 0.0 0.0 11.8 2.6 + 2 C pz 0.0 0.0 0.0 0.0 0.3 0.1 + 2 C px 0.0 0.0 0.0 0.0 1.2 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.4 + 3 C s 0.0 0.0 0.0 0.0 13.8 12.9 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.1 + 4 C s 24.9 0.0 0.0 0.0 12.1 3.4 + 4 C pz 0.0 0.0 0.0 0.0 0.3 0.2 + 4 C px 0.0 0.0 0.0 0.0 0.7 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.6 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 8 C s 0.0 0.0 0.0 0.0 2.3 9.4 + 8 C px 0.0 0.0 0.0 0.0 0.1 0.3 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.2 + 9 C s 0.0 0.0 99.9 0.0 0.4 3.8 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.2 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.6 +10 H s 0.0 0.0 0.0 0.0 0.1 0.5 +11 H s 0.0 0.0 0.0 0.0 0.3 1.4 +12 H s 0.0 0.0 0.0 0.0 0.0 0.5 +13 C s 0.0 0.0 0.0 0.1 3.2 19.1 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.2 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 3.0 +15 C s 0.0 0.0 0.0 99.8 0.8 11.1 +15 C pz 0.0 0.0 0.0 0.0 0.0 0.2 +15 C px 0.0 0.0 0.0 0.0 0.0 0.4 +15 C py 0.0 0.0 0.0 0.0 0.2 1.5 +16 H s 0.0 0.0 0.0 0.0 0.1 1.8 +17 H s 0.0 0.0 0.0 0.0 0.1 1.6 +18 C s 74.8 0.1 0.0 0.0 12.5 0.9 +18 C pz 0.0 0.0 0.0 0.0 0.3 0.1 +18 C px 0.0 0.0 0.0 0.0 1.2 0.1 +18 C py 0.0 0.0 0.0 0.0 0.1 2.0 +19 H s 0.0 0.0 0.0 0.0 1.3 0.2 + + 12 13 14 15 16 17 + -0.97402 -0.95803 -0.91276 -0.79814 -0.77010 -0.72871 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.6 0.1 9.6 4.4 1.8 0.0 + 0 C pz 0.0 1.5 0.0 0.7 2.5 0.0 + 0 C px 0.1 4.4 0.0 3.0 7.0 0.2 + 0 C py 3.2 0.2 0.6 1.6 1.1 4.0 + 1 C s 2.4 16.4 3.3 5.0 3.9 0.3 + 1 C pz 0.0 0.1 0.2 0.3 0.2 0.0 + 1 C px 0.0 0.5 1.1 1.2 1.8 0.1 + 1 C py 0.3 1.4 1.0 0.1 7.2 0.4 + 2 C s 0.5 18.2 2.5 0.0 10.7 0.6 + 2 C pz 0.0 0.0 0.1 0.2 0.3 0.0 + 2 C px 0.0 0.0 0.2 0.1 1.2 0.1 + 2 C py 1.2 1.5 1.9 6.8 0.7 0.0 + 3 C s 1.9 0.0 7.6 5.2 1.3 0.2 + 3 C pz 0.0 1.4 0.1 0.2 2.7 0.0 + 3 C px 0.2 4.2 0.2 2.9 6.0 1.9 + 3 C py 3.1 0.5 1.9 0.8 1.9 3.5 + 4 C s 0.6 14.8 5.1 4.7 3.2 1.5 + 4 C pz 0.0 0.1 0.2 0.4 0.2 0.2 + 4 C px 0.2 0.5 0.8 1.7 1.4 0.4 + 4 C py 1.4 1.2 0.6 0.4 6.1 1.4 + 5 H s 0.2 3.5 0.6 3.0 2.5 0.3 + 6 H s 0.0 3.8 0.5 0.0 7.0 0.1 + 7 H s 0.0 3.2 1.0 2.5 2.1 0.8 + 8 C s 18.3 0.0 5.6 1.9 0.3 9.0 + 8 C pz 0.1 0.0 0.2 0.2 0.3 1.1 + 8 C px 0.6 0.1 0.3 0.6 0.1 2.4 + 8 C py 0.4 0.1 4.7 4.7 0.9 0.6 + 9 C s 14.3 0.1 15.8 6.8 1.8 6.6 + 9 C pz 0.2 0.0 0.1 0.0 0.1 0.8 + 9 C px 0.6 0.0 0.4 0.1 0.0 2.2 + 9 C py 1.0 0.0 0.2 0.7 0.5 2.6 +10 H s 2.2 0.0 2.8 2.5 0.6 5.6 +11 H s 3.2 0.0 1.2 1.0 0.1 7.6 +12 H s 2.4 0.0 3.7 3.3 1.2 4.6 +13 C s 11.4 0.1 1.4 3.2 0.0 7.2 +13 C pz 0.2 0.0 0.2 0.6 0.2 0.7 +13 C px 0.3 0.1 0.1 0.9 0.8 1.7 +13 C py 2.1 0.0 5.1 5.1 0.8 0.7 +14 H s 2.0 0.1 0.3 2.1 0.5 5.5 +15 C s 14.1 0.0 9.1 6.2 0.5 5.5 +15 C pz 0.2 0.0 0.1 0.2 0.0 1.0 +15 C px 0.4 0.0 0.2 0.3 0.1 2.0 +15 C py 0.9 0.0 0.0 0.7 0.3 2.9 +16 H s 2.3 0.0 1.7 3.2 0.0 5.6 +17 H s 2.6 0.0 2.3 2.9 0.6 4.0 +18 C s 3.6 16.9 1.8 0.1 8.8 2.9 +18 C pz 0.0 0.0 0.2 0.2 0.3 0.0 +18 C px 0.2 0.0 0.1 0.1 1.4 0.0 +18 C py 0.1 1.2 3.2 7.1 0.6 0.2 +19 H s 0.5 3.7 0.4 0.0 6.5 1.2 + + 18 19 20 21 22 23 + -0.70674 -0.63338 -0.60211 -0.57693 -0.56182 -0.55065 + 2.00000 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0.4 1.9 + 9 C px 0.2 0.4 4.0 0.9 2.5 5.3 + 9 C py 0.1 1.0 1.5 3.6 5.4 0.6 +10 H s 0.4 0.3 2.6 1.1 0.3 3.1 +11 H s 1.1 0.1 4.5 2.6 0.2 2.5 +12 H s 0.1 0.7 3.0 2.9 0.8 2.0 +13 C s 11.1 0.4 2.7 0.9 0.0 7.5 +13 C pz 0.3 0.0 0.2 1.0 0.0 0.0 +13 C px 0.8 0.0 0.6 2.9 0.0 0.1 +13 C py 0.2 0.1 0.0 0.2 0.2 0.5 +14 H s 7.7 0.0 1.8 1.2 0.1 2.4 +15 C s 8.4 5.0 0.2 0.7 0.4 0.6 +15 C pz 0.0 0.3 0.5 0.0 0.0 1.0 +15 C px 0.1 0.3 2.2 0.8 0.0 2.4 +15 C py 0.2 5.2 1.0 8.9 0.0 1.4 +16 H s 4.6 3.6 1.0 1.7 0.2 1.0 +17 H s 3.9 7.7 2.3 4.1 0.1 0.0 +18 C s 9.7 12.9 0.7 6.8 0.2 0.0 +18 C pz 0.0 0.1 1.7 0.5 1.2 0.3 +18 C px 0.0 0.0 4.6 1.4 6.3 0.2 +18 C py 1.7 1.7 2.2 0.0 5.9 5.2 +19 H s 3.5 3.3 1.3 0.0 7.3 0.1 + + 54 55 56 57 58 59 + 0.92743 0.94724 0.97017 1.03486 1.12855 1.15576 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.6 1.9 1.2 0.6 0.2 2.0 + 0 C pz 0.0 0.1 0.7 0.0 4.5 0.2 + 0 C px 0.3 0.5 0.8 0.2 12.9 2.4 + 0 C py 0.6 0.9 7.2 0.3 1.6 11.2 + 1 C s 0.9 0.1 1.5 1.0 0.0 3.1 + 1 C pz 1.3 0.1 0.0 0.0 0.7 2.2 + 1 C px 6.8 0.1 0.0 0.3 4.7 5.9 + 1 C py 5.8 1.2 1.3 1.5 7.5 3.7 + 2 C s 2.6 0.9 0.5 0.5 0.2 2.5 + 2 C pz 0.1 1.1 0.1 0.5 0.1 1.9 + 2 C px 0.0 2.6 0.8 0.7 0.1 8.1 + 2 C py 8.4 0.0 0.4 7.8 9.2 0.3 + 3 C s 8.1 2.2 0.1 0.1 0.1 2.5 + 3 C pz 0.0 0.2 0.5 2.0 2.2 0.0 + 3 C px 0.0 0.6 6.1 6.9 8.0 0.3 + 3 C py 3.0 0.7 3.5 2.7 0.0 10.0 + 4 C s 0.3 1.2 2.0 0.0 0.1 2.9 + 4 C pz 0.8 0.0 1.4 0.1 1.7 1.6 + 4 C px 3.4 1.3 2.5 1.0 5.8 2.8 + 4 C py 2.7 3.6 0.0 8.3 2.9 5.5 + 5 H s 0.5 0.3 1.5 0.0 0.0 2.3 + 6 H s 0.0 0.8 1.0 0.0 0.0 1.9 + 7 H s 0.2 0.0 0.3 0.7 0.2 1.8 + 8 C s 0.6 4.3 0.3 0.4 0.0 0.5 + 8 C pz 1.8 3.6 0.2 0.1 0.0 0.0 + 8 C px 6.9 9.5 1.0 1.5 0.3 0.3 + 8 C py 4.7 8.5 9.5 0.1 0.4 1.2 + 9 C s 0.0 4.1 1.5 0.3 0.1 0.0 + 9 C pz 0.6 1.8 1.6 0.1 0.1 0.0 + 9 C px 2.3 5.5 3.9 0.1 0.1 0.1 + 9 C py 6.4 12.9 1.5 0.8 0.1 0.1 +10 H s 2.1 0.4 0.9 0.0 0.0 0.1 +11 H s 3.8 1.6 0.0 0.2 0.0 0.0 +12 H s 4.1 1.1 0.0 0.1 0.0 0.1 +13 C s 0.0 0.5 0.1 6.2 1.5 0.1 +13 C pz 0.0 0.9 1.3 2.5 2.0 0.0 +13 C px 0.0 3.9 6.8 4.2 4.8 0.0 +13 C py 0.6 1.1 8.2 15.2 3.3 4.7 +14 H s 0.0 1.8 5.4 0.1 1.1 0.0 +15 C s 0.2 0.1 0.0 7.1 2.6 0.3 +15 C pz 0.1 0.2 2.1 3.1 0.7 0.4 +15 C px 0.3 1.5 8.4 6.3 1.0 1.2 +15 C py 0.0 4.1 2.7 10.4 4.7 0.1 +16 H s 0.0 1.3 5.8 0.7 0.0 0.5 +17 H s 0.2 2.4 3.9 0.1 0.2 0.1 +18 C s 0.8 0.4 0.4 2.5 0.6 2.3 +18 C pz 1.5 0.0 0.1 0.0 1.4 1.8 +18 C px 3.0 0.4 0.2 0.2 1.9 6.9 +18 C py 4.3 6.7 0.9 2.6 10.0 1.7 +19 H s 1.9 0.6 0.0 0.0 0.1 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9989 6.0000 0.0011 3.9796 3.9796 0.0000 + 1 C 6.0622 6.0000 -0.0622 3.9785 3.9785 -0.0000 + 2 C 6.0644 6.0000 -0.0644 3.9774 3.9774 -0.0000 + 3 C 5.9970 6.0000 0.0030 3.9774 3.9774 -0.0000 + 4 C 6.0657 6.0000 -0.0657 3.9777 3.9777 -0.0000 + 5 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 6 H 0.9385 1.0000 0.0615 0.9962 0.9962 0.0000 + 7 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 8 C 6.0566 6.0000 -0.0566 3.9641 3.9641 -0.0000 + 9 C 6.1168 6.0000 -0.1168 3.9640 3.9640 -0.0000 + 10 H 0.9433 1.0000 0.0567 0.9968 0.9968 -0.0000 + 11 H 0.9356 1.0000 0.0644 0.9959 0.9959 -0.0000 + 12 H 0.9433 1.0000 0.0567 0.9968 0.9968 -0.0000 + 13 C 6.0564 6.0000 -0.0564 3.9758 3.9758 0.0000 + 14 H 0.9400 1.0000 0.0600 0.9964 0.9964 0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9748 3.9748 -0.0000 + 16 H 0.9384 1.0000 0.0616 0.9962 0.9962 0.0000 + 17 H 0.9362 1.0000 0.0638 0.9959 0.9959 -0.0000 + 18 C 6.0624 6.0000 -0.0624 3.9780 3.9780 -0.0000 + 19 H 0.9390 1.0000 0.0610 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3865 B( 0-C , 3-C ) : 0.1095 B( 0-C , 13-C ) : 1.0334 +B( 0-C , 18-C ) : 1.4007 B( 1-C , 2-C ) : 1.4605 B( 1-C , 4-C ) : 0.1066 +B( 1-C , 5-H ) : 0.9689 B( 2-C , 3-C ) : 1.3913 B( 2-C , 6-H ) : 0.9711 +B( 2-C , 18-C ) : 0.1090 B( 3-C , 4-C ) : 1.4130 B( 3-C , 8-C ) : 1.0043 +B( 4-C , 7-H ) : 0.9703 B( 4-C , 18-C ) : 1.4404 B( 8-C , 9-C ) : 1.9615 +B( 8-C , 11-H ) : 0.9635 B( 9-C , 10-H ) : 0.9754 B( 9-C , 12-H ) : 0.9764 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9436 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9701 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.873 sec +Sum of individual times .... 6.690 sec ( 97.3%) + +Fock matrix formation .... 6.674 sec ( 97.1%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.758641536987 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001280251 -0.001680877 0.000841318 + 2 C : 0.001694389 -0.000744734 -0.000777495 + 3 C : -0.006221106 -0.000406052 -0.002970499 + 4 C : 0.023944970 0.002281928 0.010394491 + 5 C : -0.004319245 -0.000970168 -0.007482979 + 6 H : -0.002795823 -0.002671762 0.002105716 + 7 H : -0.003355604 -0.000116110 0.000889751 + 8 H : 0.000489647 0.000825424 -0.001201843 + 9 C : -0.079144736 -0.069641936 -0.020684890 + 10 C : 0.035141024 0.061850475 0.019808126 + 11 H : 0.030122625 0.004700540 0.015518977 + 12 H : -0.000461397 -0.001087935 -0.014961974 + 13 H : 0.002975816 0.006388449 0.000098623 + 14 C : 0.001587053 0.003067456 -0.001221504 + 15 H : 0.001589440 0.000224430 -0.000922779 + 16 C : -0.001646353 -0.003796246 0.001309164 + 17 H : -0.001784430 -0.000224180 0.000969851 + 18 H : 0.000095367 -0.000770108 0.000051954 + 19 C : 0.002377113 0.002770862 -0.001597269 + 20 H : 0.000991500 0.000000544 -0.000166740 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1391042866 +RMS gradient ... 0.0179582862 +MAX gradient ... 0.0791447361 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.878 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.729 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.758641537 Eh +Current gradient norm .... 0.139104287 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.935199579 +Lowest eigenvalues of augmented Hessian: + -0.026136839 0.012060862 0.020923855 0.021545124 0.022702550 +Length of the computed step .... 0.378658309 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.026137 + iter: 1 x= -0.036951 g= 4.936366 f(x)= 0.053382 + iter: 2 x= -0.042477 g= 2.608812 f(x)= 0.014417 + iter: 3 x= -0.043402 g= 1.984402 f(x)= 0.001835 + iter: 4 x= -0.043422 g= 1.900934 f(x)= 0.000039 + iter: 5 x= -0.043422 g= 1.899139 f(x)= 0.000000 + iter: 6 x= -0.043422 g= 1.899138 f(x)= 0.000000 +The output lambda is .... -0.043422 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0523537649 RMS(Int)= 0.9367959859 + Iter 1: RMS(Cart)= 0.0020387642 RMS(Int)= 0.0014764510 + Iter 2: RMS(Cart)= 0.0001801351 RMS(Int)= 0.0001570180 + Iter 3: RMS(Cart)= 0.0000246135 RMS(Int)= 0.0000167093 + Iter 4: RMS(Cart)= 0.0000022081 RMS(Int)= 0.0000019463 + Iter 5: RMS(Cart)= 0.0000002466 RMS(Int)= 0.0000001911 + Iter 6: RMS(Cart)= 0.0000000251 RMS(Int)= 0.0000000223 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000944825 RMS(Int)= 0.0002463038 + Iter 1: RMS(Cart)= 0.0000494916 RMS(Int)= 0.0001290190 + Iter 2: RMS(Cart)= 0.0000259247 RMS(Int)= 0.0000675831 + Iter 3: RMS(Cart)= 0.0000135800 RMS(Int)= 0.0000354016 + Iter 4: RMS(Cart)= 0.0000071135 RMS(Int)= 0.0000185442 + Iter 5: RMS(Cart)= 0.0000037262 RMS(Int)= 0.0000097139 + Iter 6: RMS(Cart)= 0.0000019519 RMS(Int)= 0.0000050884 + Iter 7: RMS(Cart)= 0.0000010224 RMS(Int)= 0.0000026654 + Iter 8: RMS(Cart)= 0.0000005356 RMS(Int)= 0.0000013962 + Iter 9: RMS(Cart)= 0.0000002806 RMS(Int)= 0.0000007314 + Iter 10: RMS(Cart)= 0.0000001470 RMS(Int)= 0.0000003831 + Iter 11: RMS(Cart)= 0.0000000770 RMS(Int)= 0.0000002007 + Iter 12: RMS(Cart)= 0.0000000403 RMS(Int)= 0.0000001051 + Iter 13: RMS(Cart)= 0.0000000211 RMS(Int)= 0.0000000551 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0120424261 0.0001000000 NO + MAX gradient 0.1054853224 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1558077022 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0824 Max(Angles) 1.49 + Max(Dihed) 8.57 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3983 0.002064 -0.0017 1.3966 + 2. B(C 2,C 1) 1.3844 0.003009 -0.0024 1.3820 + 3. B(C 3,C 2) 1.4023 0.006972 -0.0058 1.3965 + 4. B(C 4,C 3) 1.3923 0.000947 -0.0008 1.3915 + 5. B(H 5,C 1) 1.0862 0.004378 -0.0057 1.0805 + 6. B(H 6,C 2) 1.0862 0.003256 -0.0042 1.0820 + 7. B(H 7,C 4) 1.0840 0.001372 -0.0018 1.0823 + 8. B(C 8,C 3) 1.5155 0.005541 -0.0067 1.5088 + 9. B(C 9,C 8) 1.3862 0.105485 -0.0824 1.3037 + 10. B(H 10,C 9) 1.1213 0.033028 -0.0480 1.0733 + 11. B(H 11,C 8) 1.0959 0.009247 -0.0124 1.0836 + 12. B(H 12,C 9) 1.0894 0.005384 -0.0070 1.0823 + 13. B(C 13,C 0) 1.4983 0.001384 -0.0016 1.4967 + 14. B(H 14,C 13) 1.0864 0.001784 -0.0023 1.0841 + 15. B(C 15,C 13) 1.3172 0.006279 -0.0039 1.3133 + 16. B(H 16,C 15) 1.0825 0.002008 -0.0026 1.0800 + 17. B(H 17,C 15) 1.0820 0.000744 -0.0010 1.0810 + 18. B(C 18,C 0) 1.3984 0.005524 -0.0044 1.3940 + 19. B(C 18,C 4) 1.3854 0.000882 -0.0006 1.3848 + 20. B(H 19,C 18) 1.0837 0.000915 -0.0012 1.0825 + 21. A(C 13,C 0,C 18) 119.16 0.000160 -0.03 119.13 + 22. A(C 1,C 0,C 18) 118.08 0.000800 -0.08 117.99 + 23. A(C 1,C 0,C 13) 122.76 -0.000968 0.12 122.88 + 24. A(C 0,C 1,C 2) 120.76 -0.000688 0.08 120.85 + 25. A(C 0,C 1,H 5) 120.14 0.000699 -0.09 120.05 + 26. A(C 2,C 1,H 5) 119.09 -0.000013 0.01 119.11 + 27. A(C 1,C 2,H 6) 119.34 -0.000401 0.08 119.42 + 28. A(C 1,C 2,C 3) 120.84 -0.001176 0.13 120.97 + 29. A(C 3,C 2,H 6) 119.82 0.001575 -0.21 119.61 + 30. A(C 2,C 3,C 8) 119.82 -0.003100 0.57 120.39 + 31. A(C 4,C 3,C 8) 120.93 0.001045 0.02 120.95 + 32. A(C 2,C 3,C 4) 118.31 0.001207 -0.06 118.25 + 33. A(C 3,C 4,H 7) 119.64 0.000328 -0.05 119.60 + 34. A(H 7,C 4,C 18) 119.76 0.000238 -0.03 119.73 + 35. A(C 3,C 4,C 18) 120.59 -0.000570 0.08 120.67 + 36. A(C 3,C 8,C 9) 121.80 -0.008318 1.42 123.22 + 37. A(C 3,C 8,H 11) 115.68 -0.000450 0.54 116.22 + 38. A(C 9,C 8,H 11) 120.65 0.006525 -0.59 120.05 + 39. A(H 10,C 9,H 12) 113.30 -0.009078 1.49 114.79 + 40. A(C 8,C 9,H 10) 124.79 0.009275 -1.44 123.35 + 41. A(C 8,C 9,H 12) 121.91 -0.000207 -0.05 121.86 + 42. A(C 0,C 13,H 14) 114.03 -0.000552 0.08 114.11 + 43. A(C 0,C 13,C 15) 126.91 0.000084 -0.01 126.90 + 44. A(H 14,C 13,C 15) 119.06 0.000467 -0.07 118.99 + 45. A(C 13,C 15,H 16) 123.23 0.000357 -0.05 123.18 + 46. A(C 13,C 15,H 17) 121.28 0.000052 -0.01 121.26 + 47. A(H 16,C 15,H 17) 115.49 -0.000409 0.06 115.56 + 48. A(C 0,C 18,C 4) 121.20 0.000207 -0.00 121.20 + 49. A(C 0,C 18,H 19) 119.35 0.000122 -0.03 119.32 + 50. A(C 4,C 18,H 19) 119.44 -0.000331 0.04 119.48 + 51. D(C 2,C 1,C 0,C 13) -179.87 0.000030 -0.02 -179.89 + 52. D(C 2,C 1,C 0,C 18) -0.86 -0.000456 0.33 -0.53 + 53. D(H 5,C 1,C 0,C 13) -0.53 -0.000163 0.10 -0.43 + 54. D(H 5,C 1,C 0,C 18) 178.47 -0.000649 0.45 178.93 + 55. D(C 3,C 2,C 1,H 5) 178.38 -0.000817 0.56 178.94 + 56. D(C 3,C 2,C 1,C 0) -2.28 -0.001004 0.68 -1.60 + 57. D(H 6,C 2,C 1,H 5) -0.84 -0.000553 0.42 -0.42 + 58. D(H 6,C 2,C 1,C 0) 178.50 -0.000740 0.54 179.04 + 59. D(C 4,C 3,C 2,H 6) -175.53 0.002390 -1.58 -177.11 + 60. D(C 4,C 3,C 2,C 1) 5.26 0.002671 -1.72 3.53 + 61. D(C 8,C 3,C 2,H 6) -6.52 -0.002388 1.49 -5.03 + 62. D(C 8,C 3,C 2,C 1) 174.26 -0.002107 1.35 175.61 + 63. D(H 7,C 4,C 3,C 2) 175.60 -0.002465 1.57 177.17 + 64. D(H 7,C 4,C 3,C 8) 6.72 0.002842 -1.60 5.12 + 65. D(C 18,C 4,C 3,C 2) -5.17 -0.002739 1.76 -3.41 + 66. D(C 18,C 4,C 3,C 8) -174.05 0.002568 -1.41 -175.45 + 67. D(C 9,C 8,C 3,C 2) 130.91 0.004665 -0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -60.38 -0.000239 3.15 -57.23 + 69. D(H 11,C 8,C 3,C 2) -64.59 -0.003304 5.42 -59.16 + 70. D(H 11,C 8,C 3,C 4) 104.13 -0.008207 8.57 112.70 + 71. D(H 10,C 9,C 8,C 3) -7.75 -0.002960 1.47 -6.28 + 72. D(H 10,C 9,C 8,H 11) -171.50 0.006609 -4.41 -175.90 + 73. D(H 12,C 9,C 8,C 3) 172.01 -0.006044 3.95 175.96 + 74. D(H 12,C 9,C 8,H 11) 8.26 0.003524 -1.93 6.34 + 75. D(H 14,C 13,C 0,C 1) 179.14 -0.000207 0.14 179.28 + 76. D(H 14,C 13,C 0,C 18) 0.14 0.000279 -0.22 -0.07 + 77. D(C 15,C 13,C 0,C 1) -0.89 -0.000176 0.11 -0.78 + 78. D(C 15,C 13,C 0,C 18) -179.89 0.000309 -0.24 -180.13 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000024 -0.01 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000055 -0.04 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000002 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000029 -0.02 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.94 0.000425 -0.29 0.65 + 84. D(H 19,C 18,C 4,C 3) -178.52 0.000929 -0.62 -179.13 + 85. D(H 19,C 18,C 0,C 1) -178.41 0.000723 -0.45 -178.86 + 86. D(H 19,C 18,C 0,C 13) 0.64 0.000243 -0.11 0.52 + 87. D(C 0,C 18,C 4,C 3) 2.14 0.001223 -0.78 1.36 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000054 0.05 180.03 + 89. D(C 0,C 18,C 4,H 7) -178.63 0.000950 -0.59 -179.22 + 90. D(H 19,C 18,C 4,H 7) 0.72 0.000656 -0.43 0.29 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.332459 -1.359936 -0.140231 + C -0.861343 -0.942428 0.452290 + C -1.203282 0.396044 0.490336 + C -0.350658 1.370723 -0.032398 + C 0.819018 0.953756 -0.660353 + H -1.535834 -1.669613 0.881039 + H -2.141125 0.692348 0.941360 + H 1.472899 1.687257 -1.113888 + C -0.779529 2.816751 -0.073360 + C -0.032144 3.794146 0.357764 + H 0.902386 3.643235 0.863600 + H -1.680256 3.031837 -0.635966 + H -0.332923 4.829218 0.259778 + C 0.746439 -2.796578 -0.208923 + H 1.693235 -2.961155 -0.710724 + C 0.090144 -3.829906 0.266791 + H -0.856960 -3.743918 0.778603 + H 0.476235 -4.834594 0.165967 + C 1.159853 -0.387846 -0.700180 + H 2.081388 -0.689338 -1.181506 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.628257 -2.569907 -0.264997 + 1 C 6.0000 0 12.011 -1.627702 -1.780931 0.854705 + 2 C 6.0000 0 12.011 -2.273874 0.748415 0.926600 + 3 C 6.0000 0 12.011 -0.662647 2.590290 -0.061223 + 4 C 6.0000 0 12.011 1.547719 1.802338 -1.247887 + 5 H 1.0000 0 1.008 -2.902306 -3.155111 1.664922 + 6 H 1.0000 0 1.008 -4.046140 1.308348 1.778913 + 7 H 1.0000 0 1.008 2.783375 3.188453 -2.104944 + 8 C 6.0000 0 12.011 -1.473097 5.322887 -0.138631 + 9 C 6.0000 0 12.011 -0.060743 7.169896 0.676077 + 10 H 1.0000 0 1.008 1.705261 6.884717 1.631968 + 11 H 1.0000 0 1.008 -3.175224 5.729342 -1.201802 + 12 H 1.0000 0 1.008 -0.629134 9.125900 0.490909 + 13 C 6.0000 0 12.011 1.410565 -5.284767 -0.394807 + 14 H 1.0000 0 1.008 3.199750 -5.595773 -1.343074 + 15 C 6.0000 0 12.011 0.170348 -7.237474 0.504161 + 16 H 1.0000 0 1.008 -1.619420 -7.074980 1.471347 + 17 H 1.0000 0 1.008 0.899954 -9.136059 0.313632 + 18 C 6.0000 0 12.011 2.191805 -0.732923 -1.323148 + 19 H 1.0000 0 1.008 3.933252 -1.302661 -2.232722 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396623816366 0.00000000 0.00000000 + C 2 1 0 1.381983322696 120.84406592 0.00000000 + C 3 2 1 1.396501744923 120.97065317 358.40520818 + C 4 3 2 1.391520675370 118.22842985 3.53709357 + H 2 1 3 1.080537675452 120.04794606 179.45898279 + H 3 2 1 1.082020315147 119.41644071 179.04560335 + H 5 4 3 1.082255762445 119.59632659 177.16098229 + C 4 3 2 1.508842452428 120.36514053 175.61249921 + C 9 4 3 1.303746215668 123.13077500 130.90908792 + H 10 9 4 1.073307563826 123.33792443 353.70460254 + H 9 4 3 1.083557470091 116.14289959 300.86539092 + H 10 9 4 1.082333222663 121.85024271 175.94443954 + C 1 2 3 1.496675408454 122.87806439 180.11104380 + H 14 1 2 1.084118229563 114.11225068 179.27541822 + C 14 1 2 1.313314067410 126.89865786 359.22035650 + H 16 14 1 1.079978162544 123.17902506 0.00000000 + H 16 14 1 1.081031772783 121.26414215 180.02026554 + C 5 4 3 1.384792951258 120.67509069 356.58844147 + H 19 5 4 1.082496170227 119.48175341 180.86819881 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639236525044 0.00000000 0.00000000 + C 2 1 0 2.611570001542 120.84406592 0.00000000 + C 3 2 1 2.639005843448 120.97065317 358.40520818 + C 4 3 2 2.629592986139 118.22842985 3.53709357 + H 2 1 3 2.041920283989 120.04794606 179.45898279 + H 3 2 1 2.044722066967 119.41644071 179.04560335 + H 5 4 3 2.045166997879 119.59632659 177.16098229 + C 4 3 2 2.851299014323 120.36514053 175.61249921 + C 9 4 3 2.463723295749 123.13077500 130.90908792 + H 10 9 4 2.028257353098 123.33792443 353.70460254 + H 9 4 3 2.047626868837 116.14289959 300.86539092 + H 10 9 4 2.045313376477 121.85024271 175.94443954 + C 1 2 3 2.828306633353 122.87806439 180.11104380 + H 14 1 2 2.048686550666 114.11225068 179.27541822 + C 14 1 2 2.481803915231 126.89865786 359.22035650 + H 16 14 1 2.040862957823 123.17902506 0.00000000 + H 16 14 1 2.042853992628 121.26414215 180.02026554 + C 5 4 3 2.616879430061 120.67509069 356.58844147 + H 19 5 4 2.045621302747 119.48175341 180.86819881 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7683042492 0.000000000000 0.00719737 0.00036889 0.0210063 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76893475 -0.0006305009 0.002836 0.002836 0.024173 0.001182 + *** Restarting incremental Fock matrix formation *** + 2 -379.77106868 -0.0021339343 0.003393 0.004192 0.011545 0.000498 + 3 -379.77139987 -0.0003311853 0.001481 0.003296 0.008178 0.000337 + 4 -379.77146850 -0.0000686286 0.000185 0.000275 0.001024 0.000040 + 5 -379.77146947 -0.0000009732 0.000113 0.000103 0.000473 0.000016 + 6 -379.77146970 -0.0000002322 0.000015 0.000024 0.000116 0.000004 + 7 -379.77146971 -0.0000000105 0.000005 0.000009 0.000024 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77146972 Eh -10334.10707 eV + Last Energy change ... -1.0727e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.7160e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771469715256 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000022990 0.000262861 -0.000110670 + 2 C : -0.000423632 -0.001134453 0.000168329 + 3 C : -0.003324313 0.000315688 -0.002142200 + 4 C : 0.013937935 0.003415842 0.009640365 + 5 C : -0.003098419 -0.000897118 -0.005850808 + 6 H : 0.000452450 0.000665790 -0.000212702 + 7 H : 0.000381787 -0.000564703 -0.000323317 + 8 H : -0.000199319 -0.000154337 -0.000014807 + 9 C : -0.011978618 0.008918473 0.012382955 + 10 C : 0.004162136 -0.016477527 -0.004887661 + 11 H : -0.006617459 0.003858224 -0.003337368 + 12 H : 0.006364554 0.001425814 -0.006389501 + 13 H : 0.000277492 0.000551514 0.001022198 + 14 C : 0.000192367 -0.000319719 0.000008832 + 15 H : -0.000222438 0.000154765 0.000127639 + 16 C : -0.000259070 0.000310344 0.000061165 + 17 H : 0.000318704 -0.000153723 -0.000165743 + 18 H : -0.000055780 0.000069775 0.000022758 + 19 C : 0.000099796 -0.000251749 -0.000206972 + 20 H : -0.000031164 0.000004239 0.000207509 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0347355765 +RMS gradient ... 0.0044843436 +MAX gradient ... 0.0164775274 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771469715 Eh +Current gradient norm .... 0.034735577 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.905394998 +Lowest eigenvalues of augmented Hessian: + -0.005431261 0.012060880 0.021048720 0.021874122 0.022714139 +Length of the computed step .... 0.468933727 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.005431 + iter: 1 x= -0.012094 g= 19.495907 f(x)= 0.129899 + iter: 2 x= -0.016699 g= 8.942872 f(x)= 0.041182 + iter: 3 x= -0.018097 g= 5.758541 f(x)= 0.008047 + iter: 4 x= -0.018189 g= 5.098708 f(x)= 0.000474 + iter: 5 x= -0.018190 g= 5.058512 f(x)= 0.000002 + iter: 6 x= -0.018190 g= 5.058353 f(x)= 0.000000 + iter: 7 x= -0.018190 g= 5.058353 f(x)= 0.000000 +The output lambda is .... -0.018190 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0501768364 RMS(Int)= 0.0315229668 + Iter 1: RMS(Cart)= 0.0028373208 RMS(Int)= 0.0022309861 + Iter 2: RMS(Cart)= 0.0003381280 RMS(Int)= 0.0003011936 + Iter 3: RMS(Cart)= 0.0000501956 RMS(Int)= 0.0000401801 + Iter 4: RMS(Cart)= 0.0000063916 RMS(Int)= 0.0000059808 + Iter 5: RMS(Cart)= 0.0000009434 RMS(Int)= 0.0000007899 + Iter 6: RMS(Cart)= 0.0000001255 RMS(Int)= 0.0000001146 + Iter 7: RMS(Cart)= 0.0000000177 RMS(Int)= 0.0000000156 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001253321 RMS(Int)= 0.0003601282 + Iter 1: RMS(Cart)= 0.0000686578 RMS(Int)= 0.0001972822 + Iter 2: RMS(Cart)= 0.0000376115 RMS(Int)= 0.0001080738 + Iter 3: RMS(Cart)= 0.0000206041 RMS(Int)= 0.0000592044 + Iter 4: RMS(Cart)= 0.0000112872 RMS(Int)= 0.0000324331 + Iter 5: RMS(Cart)= 0.0000061833 RMS(Int)= 0.0000177674 + Iter 6: RMS(Cart)= 0.0000033873 RMS(Int)= 0.0000097332 + Iter 7: RMS(Cart)= 0.0000018556 RMS(Int)= 0.0000053320 + Iter 8: RMS(Cart)= 0.0000010165 RMS(Int)= 0.0000029210 + Iter 9: RMS(Cart)= 0.0000005569 RMS(Int)= 0.0000016002 + Iter 10: RMS(Cart)= 0.0000003051 RMS(Int)= 0.0000008766 + Iter 11: RMS(Cart)= 0.0000001671 RMS(Int)= 0.0000004802 + Iter 12: RMS(Cart)= 0.0000000916 RMS(Int)= 0.0000002631 + Iter 13: RMS(Cart)= 0.0000000502 RMS(Int)= 0.0000001441 + Iter 14: RMS(Cart)= 0.0000000275 RMS(Int)= 0.0000000789 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0128281783 0.0000050000 NO + RMS gradient 0.0021159047 0.0001000000 NO + MAX gradient 0.0126773174 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1975227605 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0099 Max(Angles) 1.26 + Max(Dihed) 11.32 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3966 0.000032 0.0000 1.3967 + 2. B(C 2,C 1) 1.3820 0.000290 -0.0003 1.3817 + 3. B(C 3,C 2) 1.3965 0.001132 -0.0013 1.3952 + 4. B(C 4,C 3) 1.3915 0.000214 -0.0003 1.3912 + 5. B(H 5,C 1) 1.0805 -0.000815 0.0009 1.0814 + 6. B(H 6,C 2) 1.0820 -0.000620 0.0007 1.0827 + 7. B(H 7,C 4) 1.0823 -0.000219 0.0002 1.0825 + 8. B(C 8,C 3) 1.5088 0.000596 -0.0010 1.5079 + 9. B(C 9,C 8) 1.3037 -0.012677 0.0070 1.3107 + 10. B(H 10,C 9) 1.0733 -0.007877 0.0099 1.0832 + 11. B(H 11,C 8) 1.0836 -0.001690 0.0018 1.0854 + 12. B(H 12,C 9) 1.0823 0.000358 -0.0007 1.0816 + 13. B(C 13,C 0) 1.4967 -0.000069 0.0000 1.4967 + 14. B(H 14,C 13) 1.0841 -0.000277 0.0003 1.0844 + 15. B(C 15,C 13) 1.3133 -0.000210 -0.0000 1.3133 + 16. B(H 16,C 15) 1.0800 -0.000370 0.0004 1.0804 + 17. B(H 17,C 15) 1.0810 -0.000087 0.0001 1.0811 + 18. B(C 18,C 0) 1.3939 -0.000038 0.0000 1.3940 + 19. B(C 18,C 4) 1.3848 0.000115 -0.0001 1.3847 + 20. B(H 19,C 18) 1.0825 -0.000120 0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.13 -0.000174 0.01 119.13 + 22. A(C 1,C 0,C 18) 117.99 0.000281 -0.00 117.99 + 23. A(C 1,C 0,C 13) 122.88 -0.000110 0.00 122.88 + 24. A(C 0,C 1,C 2) 120.84 -0.000016 0.01 120.86 + 25. A(C 0,C 1,H 5) 120.05 0.000157 -0.03 120.02 + 26. A(C 2,C 1,H 5) 119.11 -0.000142 0.02 119.12 + 27. A(C 1,C 2,H 6) 119.42 -0.000242 0.06 119.48 + 28. A(C 1,C 2,C 3) 120.97 -0.000323 0.01 120.98 + 29. A(C 3,C 2,H 6) 119.61 0.000563 -0.07 119.54 + 30. A(C 2,C 3,C 8) 120.37 -0.001163 0.42 120.78 + 31. A(C 4,C 3,C 8) 120.92 0.000721 0.15 121.07 + 32. A(C 2,C 3,C 4) 118.23 0.000001 0.15 118.38 + 33. A(C 3,C 4,H 7) 119.60 0.000020 0.01 119.61 + 34. A(H 7,C 4,C 18) 119.73 0.000046 0.01 119.73 + 35. A(C 3,C 4,C 18) 120.68 -0.000067 -0.02 120.66 + 36. A(C 3,C 8,C 9) 123.13 -0.005527 1.26 124.39 + 37. A(C 3,C 8,H 11) 116.14 0.003467 0.07 116.21 + 38. A(C 9,C 8,H 11) 119.96 0.001075 0.41 120.37 + 39. A(H 10,C 9,H 12) 114.78 -0.002468 0.47 115.24 + 40. A(C 8,C 9,H 10) 123.34 0.003177 -0.55 122.79 + 41. A(C 8,C 9,H 12) 121.85 -0.000729 0.08 121.93 + 42. A(C 0,C 13,H 14) 114.11 -0.000128 0.02 114.13 + 43. A(C 0,C 13,C 15) 126.90 0.000025 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.99 0.000103 -0.02 118.97 + 45. A(C 13,C 15,H 16) 123.18 0.000149 -0.02 123.16 + 46. A(C 13,C 15,H 17) 121.26 -0.000043 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.56 -0.000106 0.02 115.58 + 48. A(C 0,C 18,C 4) 121.20 0.000030 0.01 121.21 + 49. A(C 0,C 18,H 19) 119.32 -0.000068 0.00 119.32 + 50. A(C 4,C 18,H 19) 119.48 0.000036 -0.01 119.47 + 51. D(C 2,C 1,C 0,C 13) -179.89 -0.000031 0.02 -179.87 + 52. D(C 2,C 1,C 0,C 18) -0.53 -0.000345 0.44 -0.09 + 53. D(H 5,C 1,C 0,C 13) -0.43 -0.000181 0.19 -0.24 + 54. D(H 5,C 1,C 0,C 18) 178.93 -0.000496 0.62 179.54 + 55. D(C 3,C 2,C 1,H 5) 178.94 -0.000499 0.58 179.52 + 56. D(C 3,C 2,C 1,C 0) -1.59 -0.000646 0.75 -0.85 + 57. D(H 6,C 2,C 1,H 5) -0.42 -0.000330 0.39 -0.03 + 58. D(H 6,C 2,C 1,C 0) 179.05 -0.000478 0.56 179.61 + 59. D(C 4,C 3,C 2,H 6) -177.10 0.001502 -1.78 -178.89 + 60. D(C 4,C 3,C 2,C 1) 3.54 0.001676 -1.97 1.57 + 61. D(C 8,C 3,C 2,H 6) -5.03 -0.002022 2.37 -2.66 + 62. D(C 8,C 3,C 2,C 1) 175.61 -0.001848 2.18 177.79 + 63. D(H 7,C 4,C 3,C 2) 177.16 -0.001508 1.76 178.92 + 64. D(H 7,C 4,C 3,C 8) 5.13 0.002192 -2.47 2.66 + 65. D(C 18,C 4,C 3,C 2) -3.41 -0.001738 2.03 -1.38 + 66. D(C 18,C 4,C 3,C 8) -175.44 0.001962 -2.19 -177.64 + 67. D(C 9,C 8,C 3,C 2) 130.91 0.003230 -0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -57.23 -0.000453 4.26 -52.97 + 69. D(H 11,C 8,C 3,C 2) -59.13 -0.003003 7.06 -52.08 + 70. D(H 11,C 8,C 3,C 4) 112.73 -0.006685 11.32 124.04 + 71. D(H 10,C 9,C 8,C 3) -6.30 -0.003227 3.69 -2.60 + 72. D(H 10,C 9,C 8,H 11) -175.88 0.003039 -3.67 -179.55 + 73. D(H 12,C 9,C 8,C 3) 175.94 -0.002512 3.02 178.96 + 74. D(H 12,C 9,C 8,H 11) 6.36 0.003755 -4.35 2.01 + 75. D(H 14,C 13,C 0,C 1) 179.28 -0.000129 0.15 179.43 + 76. D(H 14,C 13,C 0,C 18) -0.07 0.000186 -0.27 -0.35 + 77. D(C 15,C 13,C 0,C 1) -0.78 -0.000115 0.14 -0.64 + 78. D(C 15,C 13,C 0,C 18) 179.87 0.000200 -0.29 179.58 + 79. D(H 16,C 15,C 13,C 0) -0.00 -0.000002 0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.94 0.000013 -0.01 179.93 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000007 0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000007 -0.01 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.65 0.000289 -0.38 0.27 + 84. D(H 19,C 18,C 4,C 3) -179.13 0.000589 -0.68 -179.82 + 85. D(H 19,C 18,C 0,C 1) -178.86 0.000478 -0.58 -179.44 + 86. D(H 19,C 18,C 0,C 13) 0.52 0.000176 -0.17 0.35 + 87. D(C 0,C 18,C 4,C 3) 1.36 0.000779 -0.89 0.47 + 88. D(C 4,C 18,C 0,C 13) -179.97 -0.000013 0.03 -179.94 + 89. D(C 0,C 18,C 4,H 7) -179.21 0.000548 -0.61 -179.83 + 90. D(H 19,C 18,C 4,H 7) 0.29 0.000359 -0.41 -0.11 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.331663 -1.360104 -0.143440 + C -0.869862 -0.943508 0.433815 + C -1.216679 0.393646 0.461262 + C -0.369757 1.366746 -0.070468 + C 0.820643 0.953690 -0.660406 + H -1.545522 -1.671398 0.861704 + H -2.156599 0.691011 0.908840 + H 1.485144 1.689162 -1.095467 + C -0.777402 2.818438 -0.080928 + C -0.014460 3.797868 0.339320 + H 0.965839 3.634542 0.770315 + H -1.749669 3.034220 -0.512514 + H -0.335386 4.830038 0.300793 + C 0.751075 -2.795698 -0.200597 + H 1.705310 -2.959730 -0.688911 + C 0.091733 -3.829085 0.270748 + H -0.862700 -3.743470 0.769667 + H 0.482269 -4.833051 0.179469 + C 1.165945 -0.386908 -0.690927 + H 2.098415 -0.686410 -1.152275 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.626752 -2.570223 -0.271063 + 1 C 6.0000 0 12.011 -1.643800 -1.782972 0.819791 + 2 C 6.0000 0 12.011 -2.299191 0.743884 0.871658 + 3 C 6.0000 0 12.011 -0.698739 2.582776 -0.133165 + 4 C 6.0000 0 12.011 1.550791 1.802212 -1.247986 + 5 H 1.0000 0 1.008 -2.920613 -3.158484 1.628385 + 6 H 1.0000 0 1.008 -4.075381 1.305822 1.717458 + 7 H 1.0000 0 1.008 2.806515 3.192053 -2.070133 + 8 C 6.0000 0 12.011 -1.469077 5.326076 -0.152932 + 9 C 6.0000 0 12.011 -0.027325 7.176931 0.641222 + 10 H 1.0000 0 1.008 1.825171 6.868288 1.455685 + 11 H 1.0000 0 1.008 -3.306396 5.733844 -0.968511 + 12 H 1.0000 0 1.008 -0.633788 9.127450 0.568417 + 13 C 6.0000 0 12.011 1.419325 -5.283104 -0.379074 + 14 H 1.0000 0 1.008 3.222569 -5.593078 -1.301852 + 15 C 6.0000 0 12.011 0.173349 -7.235922 0.511640 + 16 H 1.0000 0 1.008 -1.630266 -7.074134 1.454459 + 17 H 1.0000 0 1.008 0.911356 -9.133142 0.339147 + 18 C 6.0000 0 12.011 2.203316 -0.731150 -1.305662 + 19 H 1.0000 0 1.008 3.965430 -1.297127 -2.177484 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396580346356 0.00000000 0.00000000 + C 2 1 0 1.381672003324 120.85396546 0.00000000 + C 3 2 1 1.395327287701 120.99752985 359.15265632 + C 4 3 2 1.391292214762 118.28548707 1.57305255 + H 2 1 3 1.081402111852 120.01998613 179.63473748 + H 3 2 1 1.082682113108 119.46772098 179.61077134 + H 5 4 3 1.082478096151 119.59962037 178.90747310 + C 4 3 2 1.507876911532 120.66156354 177.80397522 + C 9 4 3 1.310714795798 124.04329613 130.90908655 + H 10 9 4 1.083244244934 122.79706313 357.38586993 + H 9 4 3 1.085417486373 115.86886334 307.95411023 + H 10 9 4 1.081597481521 121.93573344 178.94934152 + C 1 2 3 1.496697893483 122.88741708 180.12929908 + H 14 1 2 1.084398978263 114.13414289 179.42726721 + C 14 1 2 1.313311495222 126.89430898 359.35518419 + H 16 14 1 1.080365793113 123.15530346 0.00000000 + H 16 14 1 1.081109512959 121.26851157 180.02876817 + C 5 4 3 1.384690040310 120.67338111 358.61299405 + H 19 5 4 1.082610214397 119.47340377 180.18852735 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639154378630 0.00000000 0.00000000 + C 2 1 0 2.610981693188 120.85396546 0.00000000 + C 3 2 1 2.636786440943 120.99752985 359.15265632 + C 4 3 2 2.629161258156 118.28548707 1.57305255 + H 2 1 3 2.043553832045 120.01998613 179.63473748 + H 3 2 1 2.045972683870 119.46772098 179.61077134 + H 5 4 3 2.045587147695 119.59962037 178.90747310 + C 4 3 2 2.849474406459 120.66156354 177.80397522 + C 9 4 3 2.476892003737 124.04329613 130.90908655 + H 10 9 4 2.047034959071 122.79706313 357.38586993 + H 9 4 3 2.051141790214 115.86886334 307.95411023 + H 10 9 4 2.043923027214 121.93573344 178.94934152 + C 1 2 3 2.828349123900 122.88741708 180.12929908 + H 14 1 2 2.049217088820 114.13414289 179.42726721 + C 14 1 2 2.481799054500 126.89430898 359.35518419 + H 16 14 1 2.041595473440 123.15530346 0.00000000 + H 16 14 1 2.043000900270 121.26851157 180.02876817 + C 5 4 3 2.616684956554 120.67338111 358.61299405 + H 19 5 4 2.045836814996 119.47340377 180.18852735 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7697712987 0.000000000000 0.00946026 0.00038679 0.0257162 0.7000 + 1 -379.7705743937 -0.000803095060 0.00957031 0.00038614 0.0220641 0.7000 + ***Turning on DIIS*** + 2 -379.7713049151 -0.000730521338 0.02749960 0.00110007 0.0184193 0.0000 + 3 -379.7756875624 -0.004382647307 0.01521287 0.00059077 0.0080244 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77416682 0.0015207379 0.002166 0.002166 0.004724 0.000192 + *** Restarting incremental Fock matrix formation *** + 5 -379.77412735 0.0000394745 0.000500 0.000648 0.000927 0.000055 + 6 -379.77413203 -0.0000046773 0.000226 0.000543 0.000814 0.000046 + 7 -379.77413328 -0.0000012492 0.000015 0.000023 0.000077 0.000003 + 8 -379.77413328 -0.0000000076 0.000009 0.000012 0.000031 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77413329 Eh -10334.17955 eV + Last Energy change ... -1.7018e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5724e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.774133285802 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000069178 0.000398742 -0.000242694 + 2 C : -0.000089387 -0.000228852 0.000008971 + 3 C : -0.000120418 -0.000246646 -0.000616874 + 4 C : 0.005412089 -0.000958248 0.005407432 + 5 C : -0.002376442 0.000062657 -0.003480855 + 6 H : -0.000062125 0.000003752 -0.000084395 + 7 H : 0.000114530 -0.000170791 0.000278679 + 8 H : 0.000185483 0.000102779 0.000276006 + 9 C : -0.006028202 0.002089027 0.002383370 + 10 C : -0.000328717 -0.002674344 -0.002581022 + 11 H : 0.001232285 0.001335509 0.001399842 + 12 H : 0.001788152 0.000772589 -0.003703835 + 13 H : 0.000428173 0.000054347 0.000818797 + 14 C : -0.000011217 -0.000290255 0.000139278 + 15 H : -0.000001363 0.000049724 0.000028838 + 16 C : 0.000070298 0.000300443 -0.000101340 + 17 H : 0.000012673 -0.000054529 0.000020257 + 18 H : -0.000012887 0.000005022 -0.000005406 + 19 C : -0.000265341 -0.000562237 0.000028671 + 20 H : -0.000016760 0.000011311 0.000026279 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0127573337 +RMS gradient ... 0.0016469647 +MAX gradient ... 0.0060282016 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.896 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.747 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.774133286 Eh +Current gradient norm .... 0.012757334 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.945834555 +Lowest eigenvalues of augmented Hessian: + -0.002067258 0.012060986 0.016935537 0.021192969 0.023407860 +Length of the computed step .... 0.343240825 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.002067 + iter: 1 x= -0.004087 g= 13.769330 f(x)= 0.027814 + iter: 2 x= -0.004520 g= 9.845426 f(x)= 0.004258 + iter: 3 x= -0.004535 g= 9.205757 f(x)= 0.000140 + iter: 4 x= -0.004535 g= 9.184227 f(x)= 0.000000 + iter: 5 x= -0.004535 g= 9.184202 f(x)= 0.000000 + iter: 6 x= -0.004535 g= 9.184202 f(x)= 0.000000 +The output lambda is .... -0.004535 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0584152363 RMS(Int)= 1.9784389879 + Iter 1: RMS(Cart)= 0.0030417789 RMS(Int)= 0.0023375489 + Iter 2: RMS(Cart)= 0.0003423163 RMS(Int)= 0.0002508617 + Iter 3: RMS(Cart)= 0.0000396176 RMS(Int)= 0.0000350205 + Iter 4: RMS(Cart)= 0.0000049560 RMS(Int)= 0.0000042936 + Iter 5: RMS(Cart)= 0.0000006096 RMS(Int)= 0.0000005541 + Iter 6: RMS(Cart)= 0.0000000772 RMS(Int)= 0.0000000708 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000031500 RMS(Int)= 0.0000090864 + Iter 1: RMS(Cart)= 0.0000017297 RMS(Int)= 0.0000049895 + Iter 2: RMS(Cart)= 0.0000009498 RMS(Int)= 0.0000027398 + Iter 3: RMS(Cart)= 0.0000005216 RMS(Int)= 0.0000015045 + Iter 4: RMS(Cart)= 0.0000002864 RMS(Int)= 0.0000008261 + Iter 5: RMS(Cart)= 0.0000001573 RMS(Int)= 0.0000004536 + Iter 6: RMS(Cart)= 0.0000000864 RMS(Int)= 0.0000002491 + Iter 7: RMS(Cart)= 0.0000000474 RMS(Int)= 0.0000001368 + Iter 8: RMS(Cart)= 0.0000000260 RMS(Int)= 0.0000000751 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0026635705 0.0000050000 NO + RMS gradient 0.0007688069 0.0001000000 NO + MAX gradient 0.0037176027 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1921642696 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0054 Max(Angles) 0.68 + Max(Dihed) 11.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3966 -0.000126 0.0003 1.3969 + 2. B(C 2,C 1) 1.3817 0.000016 -0.0001 1.3816 + 3. B(C 3,C 2) 1.3953 0.000343 -0.0009 1.3944 + 4. B(C 4,C 3) 1.3913 -0.000486 0.0005 1.3918 + 5. B(H 5,C 1) 1.0814 0.000003 0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000031 0.0001 1.0828 + 7. B(H 7,C 4) 1.0825 0.000073 -0.0002 1.0823 + 8. B(C 8,C 3) 1.5079 0.002316 -0.0054 1.5025 + 9. B(C 9,C 8) 1.3107 -0.000301 -0.0001 1.3106 + 10. B(H 10,C 9) 1.0832 0.001471 -0.0035 1.0797 + 11. B(H 11,C 8) 1.0854 0.000025 -0.0000 1.0854 + 12. B(H 12,C 9) 1.0816 -0.000104 0.0000 1.0816 + 13. B(C 13,C 0) 1.4967 0.000003 -0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000022 0.0001 1.0845 + 15. B(C 15,C 13) 1.3133 -0.000264 0.0002 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000006 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000009 0.0000 1.0811 + 18. B(C 18,C 0) 1.3939 -0.000380 0.0006 1.3945 + 19. B(C 18,C 4) 1.3847 0.000266 -0.0004 1.3843 + 20. B(H 19,C 18) 1.0826 -0.000029 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.14 -0.000057 -0.00 119.14 + 22. A(C 1,C 0,C 18) 117.97 0.000069 0.01 117.98 + 23. A(C 1,C 0,C 13) 122.89 -0.000012 -0.01 122.88 + 24. A(C 0,C 1,C 2) 120.85 -0.000137 0.04 120.89 + 25. A(C 0,C 1,H 5) 120.02 0.000089 -0.03 119.99 + 26. A(C 2,C 1,H 5) 119.13 0.000047 -0.01 119.12 + 27. A(C 1,C 2,H 6) 119.47 -0.000243 0.10 119.56 + 28. A(C 1,C 2,C 3) 121.00 0.000086 -0.06 120.94 + 29. A(C 3,C 2,H 6) 119.53 0.000157 -0.03 119.50 + 30. A(C 2,C 3,C 8) 120.66 0.000806 0.08 120.74 + 31. A(C 4,C 3,C 8) 120.94 -0.000789 0.41 121.36 + 32. A(C 2,C 3,C 4) 118.29 -0.000117 0.16 118.44 + 33. A(C 3,C 4,H 7) 119.60 -0.000028 0.03 119.63 + 34. A(H 7,C 4,C 18) 119.73 0.000032 0.01 119.74 + 35. A(C 3,C 4,C 18) 120.67 -0.000005 -0.04 120.63 + 36. A(C 3,C 8,C 9) 124.04 -0.001805 0.68 124.72 + 37. A(C 3,C 8,H 11) 115.87 0.001227 -0.22 115.65 + 38. A(C 9,C 8,H 11) 120.02 0.000488 0.06 120.08 + 39. A(H 10,C 9,H 12) 115.25 -0.001605 0.57 115.82 + 40. A(C 8,C 9,H 10) 122.80 0.001725 -0.59 122.21 + 41. A(C 8,C 9,H 12) 121.94 -0.000142 0.02 121.95 + 42. A(C 0,C 13,H 14) 114.13 -0.000033 0.01 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000024 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.97 0.000057 -0.02 118.95 + 45. A(C 13,C 15,H 16) 123.16 0.000073 -0.02 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000030 0.01 121.28 + 47. A(H 16,C 15,H 17) 115.58 -0.000042 0.02 115.59 + 48. A(C 0,C 18,C 4) 121.20 0.000090 -0.01 121.19 + 49. A(C 0,C 18,H 19) 119.32 -0.000044 0.01 119.33 + 50. A(C 4,C 18,H 19) 119.47 -0.000046 0.01 119.48 + 51. D(C 2,C 1,C 0,C 13) -179.87 -0.000042 0.12 -179.75 + 52. D(C 2,C 1,C 0,C 18) -0.09 -0.000120 0.39 0.29 + 53. D(H 5,C 1,C 0,C 13) -0.24 -0.000143 0.44 0.20 + 54. D(H 5,C 1,C 0,C 18) 179.54 -0.000221 0.70 180.25 + 55. D(C 3,C 2,C 1,H 5) 179.51 -0.000135 0.40 179.91 + 56. D(C 3,C 2,C 1,C 0) -0.85 -0.000235 0.71 -0.13 + 57. D(H 6,C 2,C 1,H 5) -0.03 -0.000049 0.07 0.04 + 58. D(H 6,C 2,C 1,C 0) 179.61 -0.000149 0.38 179.99 + 59. D(C 4,C 3,C 2,H 6) -178.89 0.000518 -1.53 -180.41 + 60. D(C 4,C 3,C 2,C 1) 1.57 0.000606 -1.86 -0.29 + 61. D(C 8,C 3,C 2,H 6) -2.65 -0.001218 3.83 1.18 + 62. D(C 8,C 3,C 2,C 1) 177.80 -0.001129 3.50 181.31 + 63. D(H 7,C 4,C 3,C 2) 178.91 -0.000454 1.42 180.33 + 64. D(H 7,C 4,C 3,C 8) 2.69 0.001223 -3.93 -1.24 + 65. D(C 18,C 4,C 3,C 2) -1.39 -0.000629 1.94 0.55 + 66. D(C 18,C 4,C 3,C 8) -177.61 0.001049 -3.41 -181.02 + 67. D(C 9,C 8,C 3,C 2) 130.91 0.000032 -0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -52.96 -0.001722 5.48 -47.49 + 69. D(H 11,C 8,C 3,C 2) -52.05 -0.001960 5.53 -46.51 + 70. D(H 11,C 8,C 3,C 4) 124.08 -0.003714 11.01 135.09 + 71. D(H 10,C 9,C 8,C 3) -2.61 -0.001588 4.61 1.99 + 72. D(H 10,C 9,C 8,H 11) -179.54 0.000465 -1.11 -180.66 + 73. D(H 12,C 9,C 8,C 3) 178.95 -0.000543 1.51 180.46 + 74. D(H 12,C 9,C 8,H 11) 2.02 0.001510 -4.21 -2.19 + 75. D(H 14,C 13,C 0,C 1) 179.43 -0.000025 0.10 179.53 + 76. D(H 14,C 13,C 0,C 18) -0.35 0.000054 -0.17 -0.52 + 77. D(C 15,C 13,C 0,C 1) -0.64 -0.000027 0.11 -0.54 + 78. D(C 15,C 13,C 0,C 18) 179.58 0.000052 -0.16 179.42 + 79. D(H 16,C 15,C 13,C 0) 0.00 -0.000015 0.02 0.03 + 80. D(H 16,C 15,C 13,H 14) 179.93 -0.000016 0.03 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000008 0.01 -179.96 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000010 0.02 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.28 0.000094 -0.30 -0.03 + 84. D(H 19,C 18,C 4,C 3) -179.81 0.000224 -0.64 -180.45 + 85. D(H 19,C 18,C 0,C 1) -179.43 0.000160 -0.55 -179.98 + 86. D(H 19,C 18,C 0,C 13) 0.35 0.000085 -0.29 0.06 + 87. D(C 0,C 18,C 4,C 3) 0.48 0.000290 -0.89 -0.41 + 88. D(C 4,C 18,C 0,C 13) -179.94 0.000019 -0.04 -179.98 + 89. D(C 0,C 18,C 4,H 7) -179.81 0.000116 -0.37 -180.19 + 90. D(H 19,C 18,C 4,H 7) -0.11 0.000050 -0.13 -0.23 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.330614 -1.355674 -0.146066 + C -0.881328 -0.941497 0.411018 + C -1.237357 0.393349 0.422261 + C -0.396308 1.365113 -0.119233 + C 0.816552 0.957585 -0.667459 + H -1.555750 -1.669622 0.840491 + H -2.182324 0.690199 0.859658 + H 1.487730 1.694915 -1.088469 + C -0.780540 2.816978 -0.075679 + C 0.005216 3.781801 0.335781 + H 1.021667 3.600897 0.651937 + H -1.799900 3.039475 -0.374862 + H -0.317995 4.813817 0.356391 + C 0.758402 -2.789314 -0.187145 + H 1.721202 -2.951638 -0.659056 + C 0.096931 -3.823402 0.280249 + H -0.866059 -3.739393 0.762776 + H 0.494200 -4.825840 0.201982 + C 1.170122 -0.380705 -0.683360 + H 2.114925 -0.677041 -1.121215 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.624770 -2.561853 -0.276024 + 1 C 6.0000 0 12.011 -1.665468 -1.779172 0.776712 + 2 C 6.0000 0 12.011 -2.338265 0.743321 0.797958 + 3 C 6.0000 0 12.011 -0.748913 2.579689 -0.225318 + 4 C 6.0000 0 12.011 1.543060 1.809573 -1.261314 + 5 H 1.0000 0 1.008 -2.939942 -3.155129 1.588298 + 6 H 1.0000 0 1.008 -4.123996 1.304287 1.624517 + 7 H 1.0000 0 1.008 2.811403 3.202925 -2.056908 + 8 C 6.0000 0 12.011 -1.475008 5.323317 -0.143013 + 9 C 6.0000 0 12.011 0.009857 7.146568 0.634534 + 10 H 1.0000 0 1.008 1.930671 6.804708 1.231982 + 11 H 1.0000 0 1.008 -3.401318 5.743775 -0.708386 + 12 H 1.0000 0 1.008 -0.600923 9.096796 0.673481 + 13 C 6.0000 0 12.011 1.433172 -5.271040 -0.353653 + 14 H 1.0000 0 1.008 3.252601 -5.577787 -1.245435 + 15 C 6.0000 0 12.011 0.183174 -7.225182 0.529594 + 16 H 1.0000 0 1.008 -1.636615 -7.066429 1.441438 + 17 H 1.0000 0 1.008 0.933903 -9.119516 0.381690 + 18 C 6.0000 0 12.011 2.211209 -0.719429 -1.291363 + 19 H 1.0000 0 1.008 3.996628 -1.279422 -2.118789 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396670004087 0.00000000 0.00000000 + C 2 1 0 1.381555928446 120.88941672 0.00000000 + C 3 2 1 1.394598478972 120.97563595 359.85981037 + C 4 3 2 1.391998442743 118.31934830 359.71531214 + H 2 1 3 1.081414944373 119.99345645 179.94768204 + H 3 2 1 1.082774088139 119.54313760 179.98662974 + H 5 4 3 1.082305583614 119.60937307 180.33651537 + C 4 3 2 1.502479190097 120.52077517 181.29209874 + C 9 4 3 1.310570716210 124.55250445 130.90908677 + H 10 9 4 1.079746785230 122.20779716 2.00463266 + H 9 4 3 1.085407392469 115.48435267 313.47361914 + H 10 9 4 1.081641186771 121.95387096 180.46869060 + C 1 2 3 1.496667763995 122.89000666 180.25027070 + H 14 1 2 1.084450619102 114.14748652 179.52624485 + C 14 1 2 1.313521002207 126.89894760 359.46265782 + H 16 14 1 1.080389216477 123.13214916 0.02535282 + H 16 14 1 1.081124945956 121.27576652 180.04088426 + C 5 4 3 1.384299545256 120.67065469 0.55394295 + H 19 5 4 1.082674734098 119.48160376 179.54964968 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639323807186 0.00000000 0.00000000 + C 2 1 0 2.610762343458 120.88941672 0.00000000 + C 3 2 1 2.635409192040 120.97563595 359.85981037 + C 4 3 2 2.630495835629 118.31934830 359.71531214 + H 2 1 3 2.043578081995 119.99345645 179.94768204 + H 3 2 1 2.046146491490 119.54313760 179.98662974 + H 5 4 3 2.045261146243 119.60937307 180.33651537 + C 4 3 2 2.839274191199 120.52077517 181.29209874 + C 9 4 3 2.476619732774 124.55250445 130.90908677 + H 10 9 4 2.040425718066 122.20779716 2.00463266 + H 9 4 3 2.051122715500 115.48435267 313.47361914 + H 10 9 4 2.044005618166 121.95387096 180.46869060 + C 1 2 3 2.828292187419 122.89000666 180.25027070 + H 14 1 2 2.049314675864 114.14748652 179.52624485 + C 14 1 2 2.482194965326 126.89894760 359.46265782 + H 16 14 1 2.041639737183 123.13214916 0.02535282 + H 16 14 1 2.043030064408 121.27576652 180.04088426 + C 5 4 3 2.615947027845 120.67065469 0.55394295 + H 19 5 4 2.045958739561 119.48160376 179.54964968 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7697337471 0.000000000000 0.00993581 0.00043347 0.0255948 0.7000 + 1 -379.7707460696 -0.001012322476 0.01004712 0.00043120 0.0220035 0.7000 + ***Turning on DIIS*** + 2 -379.7716633658 -0.000917296205 0.02888434 0.00122564 0.0184086 0.0000 + 3 -379.7761386146 -0.004475248838 0.01596743 0.00064951 0.0081288 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77501315 0.0011254632 0.002394 0.002394 0.005058 0.000210 + *** Restarting incremental Fock matrix formation *** + 5 -379.77517799 -0.0001648426 0.000568 0.000738 0.001092 0.000061 + 6 -379.77518393 -0.0000059332 0.000258 0.000620 0.000955 0.000051 + 7 -379.77518552 -0.0000015909 0.000011 0.000018 0.000031 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77518553 Eh -10334.20818 eV + Last Energy change ... -7.3709e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6471e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775185525533 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000311987 0.000238483 -0.000291607 + 2 C : -0.000192671 0.000307589 0.000174089 + 3 C : 0.001727866 0.000060583 0.001922637 + 4 C : -0.002950630 -0.001073866 -0.001110195 + 5 C : -0.000542764 0.000915820 -0.000835514 + 6 H : -0.000036817 -0.000022818 -0.000067120 + 7 H : 0.000050599 0.000004385 0.000274872 + 8 H : 0.000129135 0.000056326 0.000301990 + 9 C : 0.003400222 0.001539460 -0.002041431 + 10 C : -0.001080188 -0.002070823 0.004354709 + 11 H : -0.001397113 0.000413986 -0.001153007 + 12 H : 0.000299486 -0.000120479 -0.001071015 + 13 H : 0.000421797 0.000408131 -0.000655526 + 14 C : 0.000006594 -0.000053508 -0.000039941 + 15 H : 0.000020151 -0.000004304 -0.000010260 + 16 C : 0.000001204 -0.000002521 0.000017037 + 17 H : -0.000007375 -0.000003928 0.000011745 + 18 H : -0.000000941 -0.000012494 0.000004138 + 19 C : -0.000166782 -0.000616568 0.000287100 + 20 H : 0.000006240 0.000036545 -0.000072702 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0082888113 +RMS gradient ... 0.0010700809 +MAX gradient ... 0.0043547087 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.895 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775185526 Eh +Current gradient norm .... 0.008288811 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994322700 +Lowest eigenvalues of augmented Hessian: + -0.000211729 0.012057240 0.014607153 0.021188545 0.023269848 +Length of the computed step .... 0.107014172 +The final length of the internal step .... 0.107014172 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0112802842 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0215947417 RMS(Int)= 0.0112792760 + Iter 1: RMS(Cart)= 0.0004936019 RMS(Int)= 0.0003608290 + Iter 2: RMS(Cart)= 0.0000206575 RMS(Int)= 0.0000148918 + Iter 3: RMS(Cart)= 0.0000013396 RMS(Int)= 0.0000009246 + Iter 4: RMS(Cart)= 0.0000000543 RMS(Int)= 0.0000000383 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000205130 RMS(Int)= 0.0000594902 + Iter 1: RMS(Cart)= 0.0000113156 RMS(Int)= 0.0000328166 + Iter 2: RMS(Cart)= 0.0000062420 RMS(Int)= 0.0000181026 + Iter 3: RMS(Cart)= 0.0000034433 RMS(Int)= 0.0000099859 + Iter 4: RMS(Cart)= 0.0000018994 RMS(Int)= 0.0000055085 + Iter 5: RMS(Cart)= 0.0000010478 RMS(Int)= 0.0000030387 + Iter 6: RMS(Cart)= 0.0000005780 RMS(Int)= 0.0000016762 + Iter 7: RMS(Cart)= 0.0000003188 RMS(Int)= 0.0000009247 + Iter 8: RMS(Cart)= 0.0000001759 RMS(Int)= 0.0000005101 + Iter 9: RMS(Cart)= 0.0000000970 RMS(Int)= 0.0000002814 + Iter 10: RMS(Cart)= 0.0000000535 RMS(Int)= 0.0000001552 + Iter 11: RMS(Cart)= 0.0000000295 RMS(Int)= 0.0000000856 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010522397 0.0000050000 NO + RMS gradient 0.0003748696 0.0001000000 NO + MAX gradient 0.0017221752 0.0003000000 NO + RMS step 0.0112802842 0.0020000000 NO + MAX step 0.0608789181 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0022 Max(Angles) 0.26 + Max(Dihed) 3.49 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3967 0.000202 -0.0002 1.3965 + 2. B(C 2,C 1) 1.3816 -0.000208 0.0002 1.3818 + 3. B(C 3,C 2) 1.3946 -0.000355 0.0003 1.3949 + 4. B(C 4,C 3) 1.3920 -0.000328 0.0005 1.3925 + 5. B(H 5,C 1) 1.0814 0.000012 -0.0001 1.0814 + 6. B(H 6,C 2) 1.0828 0.000068 -0.0001 1.0827 + 7. B(H 7,C 4) 1.0823 0.000001 -0.0000 1.0823 + 8. B(C 8,C 3) 1.5025 -0.000272 -0.0006 1.5019 + 9. B(C 9,C 8) 1.3106 -0.001352 0.0011 1.3117 + 10. B(H 10,C 9) 1.0797 -0.001722 0.0022 1.0820 + 11. B(H 11,C 8) 1.0854 -0.000011 -0.0001 1.0854 + 12. B(H 12,C 9) 1.0816 0.000251 -0.0004 1.0813 + 13. B(C 13,C 0) 1.4967 0.000080 -0.0001 1.4965 + 14. B(H 14,C 13) 1.0845 0.000023 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000030 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000012 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000011 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3943 -0.000361 0.0004 1.3947 + 19. B(C 18,C 4) 1.3843 0.000322 -0.0004 1.3839 + 20. B(H 19,C 18) 1.0827 0.000025 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000023 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.96 -0.000044 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.89 0.000021 -0.00 122.89 + 24. A(C 0,C 1,C 2) 120.89 0.000000 0.00 120.89 + 25. A(C 0,C 1,H 5) 119.99 -0.000009 -0.00 119.99 + 26. A(C 2,C 1,H 5) 119.12 0.000009 -0.00 119.11 + 27. A(C 1,C 2,H 6) 119.54 -0.000046 0.02 119.57 + 28. A(C 1,C 2,C 3) 120.98 -0.000002 -0.01 120.97 + 29. A(C 3,C 2,H 6) 119.48 0.000048 -0.02 119.47 + 30. A(C 2,C 3,C 8) 120.52 0.001174 -0.25 120.27 + 31. A(C 4,C 3,C 8) 121.14 -0.001347 0.26 121.40 + 32. A(C 2,C 3,C 4) 118.32 0.000157 -0.03 118.29 + 33. A(C 3,C 4,H 7) 119.61 0.000016 0.00 119.61 + 34. A(H 7,C 4,C 18) 119.72 0.000073 -0.01 119.71 + 35. A(C 3,C 4,C 18) 120.67 -0.000089 0.01 120.68 + 36. A(C 3,C 8,C 9) 124.55 0.000193 0.07 124.62 + 37. A(C 3,C 8,H 11) 115.48 -0.000338 0.06 115.55 + 38. A(C 9,C 8,H 11) 119.91 0.000117 0.01 119.92 + 39. A(H 10,C 9,H 12) 115.82 -0.000200 0.14 115.96 + 40. A(C 8,C 9,H 10) 122.21 -0.000145 -0.07 122.14 + 41. A(C 8,C 9,H 12) 121.95 0.000317 -0.06 121.89 + 42. A(C 0,C 13,H 14) 114.15 0.000005 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000009 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000004 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000003 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000006 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000009 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 -0.000026 -0.00 121.18 + 49. A(C 0,C 18,H 19) 119.33 0.000066 -0.01 119.33 + 50. A(C 4,C 18,H 19) 119.48 -0.000040 0.01 119.49 + 51. D(C 2,C 1,C 0,C 13) -179.75 0.000016 -0.04 -179.79 + 52. D(C 2,C 1,C 0,C 18) 0.29 0.000121 -0.11 0.19 + 53. D(H 5,C 1,C 0,C 13) 0.20 0.000027 0.13 0.33 + 54. D(H 5,C 1,C 0,C 18) -179.76 0.000132 0.07 -179.69 + 55. D(C 3,C 2,C 1,H 5) 179.91 0.000150 -0.04 179.87 + 56. D(C 3,C 2,C 1,C 0) -0.14 0.000161 0.13 -0.01 + 57. D(H 6,C 2,C 1,H 5) 0.04 0.000151 -0.24 -0.20 + 58. D(H 6,C 2,C 1,C 0) 179.99 0.000162 -0.07 179.92 + 59. D(C 4,C 3,C 2,H 6) 179.59 -0.000430 0.02 179.61 + 60. D(C 4,C 3,C 2,C 1) -0.28 -0.000429 -0.17 -0.46 + 61. D(C 8,C 3,C 2,H 6) 1.17 0.000268 1.31 2.47 + 62. D(C 8,C 3,C 2,C 1) -178.71 0.000270 1.11 -177.60 + 63. D(H 7,C 4,C 3,C 2) -179.66 0.000455 -0.12 -179.78 + 64. D(H 7,C 4,C 3,C 8) -1.25 -0.000207 -1.36 -2.61 + 65. D(C 18,C 4,C 3,C 2) 0.55 0.000419 0.20 0.75 + 66. D(C 18,C 4,C 3,C 8) 178.97 -0.000243 -1.04 177.93 + 67. D(C 9,C 8,C 3,C 2) 130.91 -0.002561 -0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -47.47 -0.001868 1.29 -46.18 + 69. D(H 11,C 8,C 3,C 2) -46.53 -0.001815 2.20 -44.33 + 70. D(H 11,C 8,C 3,C 4) 135.10 -0.001122 3.49 138.58 + 71. D(H 10,C 9,C 8,C 3) 2.00 0.000994 0.03 2.03 + 72. D(H 10,C 9,C 8,H 11) 179.33 0.000206 -2.28 177.05 + 73. D(H 12,C 9,C 8,C 3) -179.53 -0.000302 2.66 -176.87 + 74. D(H 12,C 9,C 8,H 11) -2.20 -0.001089 0.35 -1.85 + 75. D(H 14,C 13,C 0,C 1) 179.53 0.000044 0.04 179.57 + 76. D(H 14,C 13,C 0,C 18) -0.52 -0.000063 0.11 -0.41 + 77. D(C 15,C 13,C 0,C 1) -0.54 0.000032 0.07 -0.47 + 78. D(C 15,C 13,C 0,C 18) 179.42 -0.000075 0.14 179.56 + 79. D(H 16,C 15,C 13,C 0) 0.03 0.000001 -0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000012 0.03 179.99 + 81. D(H 17,C 15,C 13,C 0) -179.96 0.000008 -0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000005 0.02 -0.01 + 83. D(C 4,C 18,C 0,C 1) -0.02 -0.000130 0.13 0.11 + 84. D(H 19,C 18,C 4,C 3) 179.55 -0.000128 -0.05 179.50 + 85. D(H 19,C 18,C 0,C 1) -179.98 -0.000145 0.00 -179.98 + 86. D(H 19,C 18,C 0,C 13) 0.06 -0.000044 -0.07 -0.00 + 87. D(C 0,C 18,C 4,C 3) -0.41 -0.000143 -0.18 -0.59 + 88. D(C 4,C 18,C 0,C 13) -179.98 -0.000029 0.07 -179.92 + 89. D(C 0,C 18,C 4,H 7) 179.81 -0.000179 0.14 179.95 + 90. D(H 19,C 18,C 4,H 7) -0.23 -0.000164 0.27 0.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.331232 -1.354283 -0.147850 + C -0.883631 -0.938888 0.401358 + C -1.241428 0.395738 0.404547 + C -0.400001 1.365938 -0.139967 + C 0.816710 0.956709 -0.679645 + H -1.558012 -1.665403 0.833487 + H -2.189228 0.693609 0.834756 + H 1.487563 1.692095 -1.104441 + C -0.780564 2.817555 -0.080492 + C 0.012567 3.777981 0.330675 + H 1.034006 3.590551 0.634309 + H -1.812998 3.039871 -0.330793 + H -0.322080 4.803608 0.402813 + C 0.761096 -2.787416 -0.179293 + H 1.726562 -2.950865 -0.645243 + C 0.098321 -3.820103 0.289417 + H -0.867521 -3.734950 0.765943 + H 0.497280 -4.822378 0.218229 + C 1.171487 -0.380918 -0.687980 + H 2.118638 -0.678452 -1.119828 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.625938 -2.559223 -0.279397 + 1 C 6.0000 0 12.011 -1.669821 -1.774240 0.758456 + 2 C 6.0000 0 12.011 -2.345958 0.747837 0.764482 + 3 C 6.0000 0 12.011 -0.755892 2.581249 -0.264500 + 4 C 6.0000 0 12.011 1.543358 1.807918 -1.284343 + 5 H 1.0000 0 1.008 -2.944215 -3.147155 1.575062 + 6 H 1.0000 0 1.008 -4.137042 1.310731 1.577460 + 7 H 1.0000 0 1.008 2.811086 3.197596 -2.087091 + 8 C 6.0000 0 12.011 -1.475053 5.324408 -0.152107 + 9 C 6.0000 0 12.011 0.023747 7.139349 0.624885 + 10 H 1.0000 0 1.008 1.953989 6.785158 1.198669 + 11 H 1.0000 0 1.008 -3.426069 5.744524 -0.625108 + 12 H 1.0000 0 1.008 -0.608642 9.077503 0.761207 + 13 C 6.0000 0 12.011 1.438264 -5.267452 -0.338815 + 14 H 1.0000 0 1.008 3.262728 -5.576327 -1.219333 + 15 C 6.0000 0 12.011 0.185800 -7.218948 0.546919 + 16 H 1.0000 0 1.008 -1.639376 -7.058033 1.447422 + 17 H 1.0000 0 1.008 0.939724 -9.112974 0.412392 + 18 C 6.0000 0 12.011 2.213790 -0.719831 -1.300094 + 19 H 1.0000 0 1.008 4.003645 -1.282089 -2.116168 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396451289301 0.00000000 0.00000000 + C 2 1 0 1.381757589337 120.89705092 0.00000000 + C 3 2 1 1.394913187611 120.97772642 0.00000000 + C 4 3 2 1.392518162664 118.29034654 359.54892501 + H 2 1 3 1.081364223557 119.99045045 180.11289713 + H 3 2 1 1.082650984703 119.56122557 179.90831103 + H 5 4 3 1.082260334058 119.60617212 180.22374715 + C 4 3 2 1.501851159869 120.26188322 182.36911135 + C 9 4 3 1.311690537928 124.53487993 130.90908617 + H 10 9 4 1.081971502308 122.13812102 2.02659106 + H 9 4 3 1.085354484391 115.46053142 315.68132128 + H 10 9 4 1.081250358297 121.89118543 183.12342814 + C 1 2 3 1.496543421110 122.88883978 180.21636585 + H 14 1 2 1.084411477990 114.14825520 179.56793219 + C 14 1 2 1.313546194289 126.90159417 359.53380420 + H 16 14 1 1.080359825176 123.12785726 0.02400987 + H 16 14 1 1.081106919761 121.27585732 180.02652444 + C 5 4 3 1.383900863894 120.68909525 0.75094598 + H 19 5 4 1.082641829467 119.49269014 179.50172624 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638910496140 0.00000000 0.00000000 + C 2 1 0 2.611143427314 120.89705092 0.00000000 + C 3 2 1 2.636003905180 120.97772642 0.00000000 + C 4 3 2 2.631477963946 118.29034654 359.54892501 + H 2 1 3 2.043482233543 119.99045045 180.11289713 + H 3 2 1 2.045913859710 119.56122557 179.90831103 + H 5 4 3 2.045175636975 119.60617212 180.22374715 + C 4 3 2 2.838087386065 120.26188322 182.36911135 + C 9 4 3 2.478735889140 124.53487993 130.90908617 + H 10 9 4 2.044629824069 122.13812102 2.02659106 + H 9 4 3 2.051022733722 115.46053142 315.68132128 + H 10 9 4 2.043267059385 121.89118543 183.12342814 + C 1 2 3 2.828057213419 122.88883978 180.21636585 + H 14 1 2 2.049240709882 114.14825520 179.56793219 + C 14 1 2 2.482242571460 126.90159417 359.53380420 + H 16 14 1 2.041584195674 123.12785726 0.02400987 + H 16 14 1 2.042995999835 121.27585732 180.02652444 + C 5 4 3 2.615193629256 120.68909525 0.75094598 + H 19 5 4 2.045896558820 119.49269014 179.50172624 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7745750715 0.000000000000 0.00374776 0.00015061 0.0086647 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77469793 -0.0001228599 0.001396 0.001396 0.012535 0.000502 + *** Restarting incremental Fock matrix formation *** + 2 -379.77513823 -0.0004403013 0.001796 0.002332 0.005948 0.000239 + 3 -379.77522128 -0.0000830506 0.000822 0.001852 0.004157 0.000172 + 4 -379.77523951 -0.0000182235 0.000048 0.000079 0.000120 0.000010 + 5 -379.77523961 -0.0000001062 0.000017 0.000040 0.000081 0.000006 + 6 -379.77523963 -0.0000000177 0.000007 0.000010 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77523963 Eh -10334.20965 eV + Last Energy change ... -6.8371e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.8254e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775239631281 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000221605 0.000077187 -0.000033239 + 2 C : -0.000191727 0.000108942 0.000013861 + 3 C : 0.001625699 0.000095629 0.002827763 + 4 C : -0.003927641 -0.000839064 -0.001939029 + 5 C : 0.000163648 0.000529440 -0.000036244 + 6 H : 0.000049276 0.000013775 0.000006094 + 7 H : 0.000021565 -0.000014436 -0.000019426 + 8 H : -0.000040034 -0.000038603 0.000004797 + 9 C : 0.003485606 0.000866376 -0.004166164 + 10 C : -0.001049669 0.000484474 0.001172254 + 11 H : 0.000055736 -0.000428000 0.000921106 + 12 H : -0.000157605 -0.000334263 0.000373263 + 13 H : -0.000216525 -0.000232554 0.000882975 + 14 C : 0.000007973 0.000017943 -0.000046315 + 15 H : -0.000023290 0.000000805 -0.000012900 + 16 C : -0.000020545 -0.000041137 0.000042598 + 17 H : 0.000010008 0.000004218 -0.000011252 + 18 H : -0.000004300 0.000000510 0.000001036 + 19 C : -0.000014731 -0.000310911 0.000026519 + 20 H : 0.000004950 0.000039670 -0.000007697 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0081378321 +RMS gradient ... 0.0010505896 +MAX gradient ... 0.0041661641 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.898 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775239631 Eh +Current gradient norm .... 0.008137832 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999480887 +Lowest eigenvalues of augmented Hessian: + -0.000057025 0.012011288 0.014095460 0.021196989 0.023272438 +Length of the computed step .... 0.032234071 +The final length of the internal step .... 0.032234071 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0033977694 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0035062373 RMS(Int)= 0.0033973700 + Iter 1: RMS(Cart)= 0.0000379159 RMS(Int)= 0.0000286066 + Iter 2: RMS(Cart)= 0.0000002273 RMS(Int)= 0.0000001671 + Iter 3: RMS(Cart)= 0.0000000041 RMS(Int)= 0.0000000031 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000216861 RMS(Int)= 0.0000625706 + Iter 1: RMS(Cart)= 0.0000119465 RMS(Int)= 0.0000344691 + Iter 2: RMS(Cart)= 0.0000065811 RMS(Int)= 0.0000189885 + Iter 3: RMS(Cart)= 0.0000036254 RMS(Int)= 0.0000104604 + Iter 4: RMS(Cart)= 0.0000019972 RMS(Int)= 0.0000057625 + Iter 5: RMS(Cart)= 0.0000011002 RMS(Int)= 0.0000031745 + Iter 6: RMS(Cart)= 0.0000006061 RMS(Int)= 0.0000017488 + Iter 7: RMS(Cart)= 0.0000003339 RMS(Int)= 0.0000009634 + Iter 8: RMS(Cart)= 0.0000001839 RMS(Int)= 0.0000005307 + Iter 9: RMS(Cart)= 0.0000001013 RMS(Int)= 0.0000002924 + Iter 10: RMS(Cart)= 0.0000000558 RMS(Int)= 0.0000001611 + Iter 11: RMS(Cart)= 0.0000000307 RMS(Int)= 0.0000000887 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000541057 0.0000050000 NO + RMS gradient 0.0002256459 0.0001000000 NO + MAX gradient 0.0009689842 0.0003000000 NO + RMS step 0.0033977694 0.0020000000 NO + MAX step 0.0184943068 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.10 + Max(Dihed) 1.06 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 0.000153 -0.0001 1.3963 + 2. B(C 2,C 1) 1.3818 -0.000074 0.0001 1.3818 + 3. B(C 3,C 2) 1.3949 -0.000014 0.0000 1.3950 + 4. B(C 4,C 3) 1.3925 0.000060 -0.0000 1.3925 + 5. B(H 5,C 1) 1.0814 -0.000038 0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000031 0.0000 1.0827 + 7. B(H 7,C 4) 1.0823 -0.000053 0.0001 1.0823 + 8. B(C 8,C 3) 1.5019 -0.000225 0.0004 1.5023 + 9. B(C 9,C 8) 1.3117 0.000072 -0.0000 1.3117 + 10. B(H 10,C 9) 1.0820 0.000385 0.0001 1.0820 + 11. B(H 11,C 8) 1.0854 -0.000005 -0.0000 1.0854 + 12. B(H 12,C 9) 1.0813 -0.000095 0.0000 1.0813 + 13. B(C 13,C 0) 1.4965 0.000009 -0.0000 1.4965 + 14. B(H 14,C 13) 1.0844 -0.000015 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000048 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000014 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000002 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3947 -0.000112 0.0001 1.3948 + 19. B(C 18,C 4) 1.3839 0.000170 -0.0001 1.3838 + 20. B(H 19,C 18) 1.0826 -0.000004 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000023 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.96 0.000018 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.89 -0.000041 0.00 122.89 + 24. A(C 0,C 1,C 2) 120.90 0.000033 -0.00 120.89 + 25. A(C 0,C 1,H 5) 119.99 -0.000038 0.00 119.99 + 26. A(C 2,C 1,H 5) 119.11 0.000004 -0.00 119.11 + 27. A(C 1,C 2,H 6) 119.56 0.000009 -0.00 119.56 + 28. A(C 1,C 2,C 3) 120.98 -0.000029 0.00 120.98 + 29. A(C 3,C 2,H 6) 119.46 0.000020 -0.00 119.46 + 30. A(C 2,C 3,C 8) 120.26 0.000678 -0.07 120.19 + 31. A(C 4,C 3,C 8) 121.39 -0.000763 0.10 121.48 + 32. A(C 2,C 3,C 4) 118.29 0.000034 -0.01 118.28 + 33. A(C 3,C 4,H 7) 119.61 0.000009 -0.00 119.61 + 34. A(H 7,C 4,C 18) 119.70 0.000010 -0.00 119.70 + 35. A(C 3,C 4,C 18) 120.69 -0.000020 0.00 120.69 + 36. A(C 3,C 8,C 9) 124.53 0.000168 -0.03 124.50 + 37. A(C 3,C 8,H 11) 115.46 -0.000362 0.06 115.52 + 38. A(C 9,C 8,H 11) 119.83 0.000039 -0.03 119.81 + 39. A(H 10,C 9,H 12) 115.96 0.000129 -0.03 115.94 + 40. A(C 8,C 9,H 10) 122.14 -0.000344 0.05 122.19 + 41. A(C 8,C 9,H 12) 121.89 0.000191 -0.03 121.86 + 42. A(C 0,C 13,H 14) 114.15 0.000004 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000010 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000006 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000011 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000009 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000001 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.18 -0.000041 0.00 121.19 + 49. A(C 0,C 18,H 19) 119.32 0.000062 -0.01 119.32 + 50. A(C 4,C 18,H 19) 119.49 -0.000021 0.00 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.78 0.000007 -0.05 -179.83 + 52. D(C 2,C 1,C 0,C 18) 0.19 0.000094 -0.01 0.18 + 53. D(H 5,C 1,C 0,C 13) 0.33 0.000088 -0.04 0.29 + 54. D(H 5,C 1,C 0,C 18) -179.70 0.000175 -0.01 -179.71 + 55. D(C 3,C 2,C 1,H 5) 179.87 0.000144 0.01 179.88 + 56. D(C 3,C 2,C 1,C 0) -0.02 0.000224 0.02 -0.00 + 57. D(H 6,C 2,C 1,H 5) -0.20 0.000070 0.01 -0.20 + 58. D(H 6,C 2,C 1,C 0) 179.91 0.000151 0.01 179.92 + 59. D(C 4,C 3,C 2,H 6) 179.62 -0.000466 0.00 179.62 + 60. D(C 4,C 3,C 2,C 1) -0.45 -0.000540 -0.01 -0.46 + 61. D(C 8,C 3,C 2,H 6) 2.44 0.000705 0.04 2.48 + 62. D(C 8,C 3,C 2,C 1) -177.63 0.000632 0.03 -177.60 + 63. D(H 7,C 4,C 3,C 2) -179.78 0.000449 0.00 -179.78 + 64. D(H 7,C 4,C 3,C 8) -2.63 -0.000693 -0.00 -2.63 + 65. D(C 18,C 4,C 3,C 2) 0.75 0.000546 -0.01 0.74 + 66. D(C 18,C 4,C 3,C 8) 177.90 -0.000597 -0.01 177.89 + 67. D(C 9,C 8,C 3,C 2) 130.91 -0.003507 0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -46.18 -0.002324 0.01 -46.17 + 69. D(H 11,C 8,C 3,C 2) -44.32 -0.001351 -0.36 -44.68 + 70. D(H 11,C 8,C 3,C 4) 138.59 -0.000168 -0.35 138.24 + 71. D(H 10,C 9,C 8,C 3) 2.03 0.000340 0.66 2.69 + 72. D(H 10,C 9,C 8,H 11) 177.06 -0.001922 1.03 178.09 + 73. D(H 12,C 9,C 8,C 3) -176.88 0.001941 -1.06 -177.94 + 74. D(H 12,C 9,C 8,H 11) -1.84 -0.000320 -0.70 -2.54 + 75. D(H 14,C 13,C 0,C 1) 179.57 0.000026 0.08 179.65 + 76. D(H 14,C 13,C 0,C 18) -0.41 -0.000062 0.04 -0.36 + 77. D(C 15,C 13,C 0,C 1) -0.47 0.000028 0.08 -0.39 + 78. D(C 15,C 13,C 0,C 18) 179.56 -0.000060 0.04 179.60 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000003 -0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.99 0.000005 -0.00 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000002 -0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.01 0.000000 -0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.11 -0.000087 -0.00 0.11 + 84. D(H 19,C 18,C 4,C 3) 179.50 -0.000166 0.02 179.52 + 85. D(H 19,C 18,C 0,C 1) -179.98 -0.000159 -0.01 -179.99 + 86. D(H 19,C 18,C 0,C 13) -0.01 -0.000076 0.02 0.02 + 87. D(C 0,C 18,C 4,C 3) -0.59 -0.000239 0.01 -0.58 + 88. D(C 4,C 18,C 0,C 13) -179.91 -0.000003 0.03 -179.88 + 89. D(C 0,C 18,C 4,H 7) 179.94 -0.000142 0.00 179.94 + 90. D(H 19,C 18,C 4,H 7) 0.03 -0.000069 0.01 0.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.331005 -1.354605 -0.147720 + C -0.883748 -0.939530 0.401644 + C -1.241317 0.395215 0.405825 + C -0.399864 1.365824 -0.138065 + C 0.816698 0.956672 -0.678083 + H -1.558331 -1.666266 0.833157 + H -2.189112 0.692870 0.836222 + H 1.487717 1.692263 -1.102403 + C -0.782031 2.817366 -0.076275 + C 0.010612 3.777634 0.336129 + H 1.035659 3.592998 0.629367 + H -1.812990 3.040871 -0.331527 + H -0.320015 4.805492 0.393831 + C 0.761215 -2.787604 -0.179442 + H 1.727270 -2.950578 -0.644350 + C 0.098154 -3.820672 0.287907 + H -0.868244 -3.736028 0.763410 + H 0.497449 -4.822804 0.216617 + C 1.171336 -0.380862 -0.687212 + H 2.118537 -0.678254 -1.119033 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.625509 -2.559833 -0.279150 + 1 C 6.0000 0 12.011 -1.670041 -1.775455 0.758997 + 2 C 6.0000 0 12.011 -2.345748 0.746848 0.766899 + 3 C 6.0000 0 12.011 -0.755634 2.581034 -0.260906 + 4 C 6.0000 0 12.011 1.543335 1.807848 -1.281391 + 5 H 1.0000 0 1.008 -2.944820 -3.148787 1.574439 + 6 H 1.0000 0 1.008 -4.136822 1.309335 1.580231 + 7 H 1.0000 0 1.008 2.811377 3.197914 -2.083239 + 8 C 6.0000 0 12.011 -1.477824 5.324049 -0.144138 + 9 C 6.0000 0 12.011 0.020054 7.138694 0.635192 + 10 H 1.0000 0 1.008 1.957112 6.789783 1.189331 + 11 H 1.0000 0 1.008 -3.426055 5.746413 -0.626496 + 12 H 1.0000 0 1.008 -0.604741 9.081063 0.744233 + 13 C 6.0000 0 12.011 1.438489 -5.267809 -0.339096 + 14 H 1.0000 0 1.008 3.264067 -5.575784 -1.217646 + 15 C 6.0000 0 12.011 0.185485 -7.220024 0.544065 + 16 H 1.0000 0 1.008 -1.640744 -7.060070 1.442636 + 17 H 1.0000 0 1.008 0.940043 -9.113779 0.409347 + 18 C 6.0000 0 12.011 2.213505 -0.719726 -1.298642 + 19 H 1.0000 0 1.008 4.003455 -1.281715 -2.114666 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396320895886 0.00000000 0.00000000 + C 2 1 0 1.381816892203 120.89367086 0.00000000 + C 3 2 1 1.394970232306 120.98547175 0.00000000 + C 4 3 2 1.392496788435 118.27822990 359.54620230 + H 2 1 3 1.081393523388 119.99447274 180.11321071 + H 3 2 1 1.082661472131 119.55767355 179.91118369 + H 5 4 3 1.082315942239 119.60337874 180.22718457 + C 4 3 2 1.502278756678 120.18581053 182.37813853 + C 9 4 3 1.311668926400 124.51169292 130.90908599 + H 10 9 4 1.082035455496 122.19200543 2.68500073 + H 9 4 3 1.085350602246 115.52745830 315.32534408 + H 10 9 4 1.081265407495 121.86585131 182.05731544 + C 1 2 3 1.496520276283 122.89343211 180.17155094 + H 14 1 2 1.084417276795 114.14779099 179.64660574 + C 14 1 2 1.313504516301 126.90240979 359.61221827 + H 16 14 1 1.080367734027 123.12932459 0.00000000 + H 16 14 1 1.081104702008 121.27453244 180.02635657 + C 5 4 3 1.383781245198 120.69495638 0.74206395 + H 19 5 4 1.082636322636 119.49616881 179.52176097 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638664088295 0.00000000 0.00000000 + C 2 1 0 2.611255493489 120.89367086 0.00000000 + C 3 2 1 2.636111704031 120.98547175 0.00000000 + C 4 3 2 2.631437572508 118.27822990 359.54620230 + H 2 1 3 2.043537602199 119.99447274 180.11321071 + H 3 2 1 2.045933678075 119.55767355 179.91118369 + H 5 4 3 2.045280721209 119.60337874 180.22718457 + C 4 3 2 2.838895426929 120.18581053 182.37813853 + C 9 4 3 2.478695049270 124.51169292 130.90908599 + H 10 9 4 2.044750678079 122.19200543 2.68500073 + H 9 4 3 2.051015397531 115.52745830 315.32534408 + H 10 9 4 2.043295498248 121.86585131 182.05731544 + C 1 2 3 2.828013476036 122.89343211 180.17155094 + H 14 1 2 2.049251668036 114.14779099 179.64660574 + C 14 1 2 2.482163811478 126.90240979 359.61221827 + H 16 14 1 2.041599141236 123.12932459 0.00000000 + H 16 14 1 2.042991808889 121.27453244 180.02635657 + C 5 4 3 2.614967582681 120.69495638 0.74206395 + H 19 5 4 2.045886152418 119.49616881 179.52176097 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77524407 -379.7752440676 0.001495 0.001495 0.003397 0.000110 + *** Restarting incremental Fock matrix formation *** + 1 -379.77526181 -0.0000177408 0.000682 0.000664 0.001880 0.000063 + 2 -379.77526612 -0.0000043072 0.000219 0.000330 0.000937 0.000033 + 3 -379.77526673 -0.0000006112 0.000016 0.000023 0.000043 0.000003 + 4 -379.77526674 -0.0000000102 0.000008 0.000020 0.000042 0.000002 + 5 -379.77526674 -0.0000000026 0.000003 0.000004 0.000009 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77526674 Eh -10334.21039 eV + Last Energy change ... -1.2562e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4871e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775266739704 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000101785 0.000044917 -0.000029341 + 2 C : -0.000051352 0.000073635 -0.000020700 + 3 C : 0.001563583 0.000187511 0.002891239 + 4 C : -0.003321109 -0.000854656 -0.002465283 + 5 C : 0.000128550 0.000173893 0.000016386 + 6 H : 0.000021308 -0.000001592 0.000002877 + 7 H : 0.000005886 -0.000011501 -0.000027991 + 8 H : -0.000024469 -0.000007320 -0.000012406 + 9 C : 0.002934502 0.001000836 -0.003901837 + 10 C : -0.001796572 -0.000079044 0.003565603 + 11 H : 0.000433840 -0.000184660 0.000016432 + 12 H : -0.000047706 -0.000134824 0.000040198 + 13 H : 0.000079492 -0.000080012 -0.000096472 + 14 C : -0.000027960 -0.000010168 0.000006557 + 15 H : -0.000014349 0.000000717 -0.000007931 + 16 C : 0.000015822 0.000008676 0.000009383 + 17 H : 0.000007946 0.000003670 -0.000001931 + 18 H : -0.000004318 0.000004152 -0.000002479 + 19 C : -0.000007508 -0.000157722 0.000014292 + 20 H : 0.000002630 0.000023494 0.000003404 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0083562488 +RMS gradient ... 0.0010787871 +MAX gradient ... 0.0039018374 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775266740 Eh +Current gradient norm .... 0.008356249 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999970078 +Lowest eigenvalues of augmented Hessian: + -0.000002552 0.011999484 0.013869826 0.021189270 0.023268294 +Length of the computed step .... 0.007736088 +The final length of the internal step .... 0.007736088 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0008154552 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017014029 RMS(Int)= 0.0008152806 + Iter 1: RMS(Cart)= 0.0000020081 RMS(Int)= 0.0000013108 + Iter 2: RMS(Cart)= 0.0000000047 RMS(Int)= 0.0000000032 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000079006 RMS(Int)= 0.0000227762 + Iter 1: RMS(Cart)= 0.0000043513 RMS(Int)= 0.0000125442 + Iter 2: RMS(Cart)= 0.0000023965 RMS(Int)= 0.0000069089 + Iter 3: RMS(Cart)= 0.0000013199 RMS(Int)= 0.0000038051 + Iter 4: RMS(Cart)= 0.0000007270 RMS(Int)= 0.0000020957 + Iter 5: RMS(Cart)= 0.0000004004 RMS(Int)= 0.0000011542 + Iter 6: RMS(Cart)= 0.0000002205 RMS(Int)= 0.0000006357 + Iter 7: RMS(Cart)= 0.0000001214 RMS(Int)= 0.0000003501 + Iter 8: RMS(Cart)= 0.0000000669 RMS(Int)= 0.0000001928 + Iter 9: RMS(Cart)= 0.0000000368 RMS(Int)= 0.0000001062 + Iter 10: RMS(Cart)= 0.0000000203 RMS(Int)= 0.0000000585 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000271084 0.0000050000 NO + RMS gradient 0.0000813670 0.0001000000 YES + MAX gradient 0.0004469503 0.0003000000 NO + RMS step 0.0008154552 0.0020000000 YES + MAX step 0.0040761175 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.04 + Max(Dihed) 0.23 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000042 -0.0000 1.3963 + 2. B(C 2,C 1) 1.3818 -0.000044 0.0000 1.3819 + 3. B(C 3,C 2) 1.3950 0.000001 0.0000 1.3950 + 4. B(C 4,C 3) 1.3925 0.000090 -0.0001 1.3924 + 5. B(H 5,C 1) 1.0814 -0.000011 0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000019 0.0000 1.0827 + 7. B(H 7,C 4) 1.0823 -0.000015 0.0000 1.0823 + 8. B(C 8,C 3) 1.5023 0.000081 -0.0000 1.5022 + 9. B(C 9,C 8) 1.3117 0.000069 0.0000 1.3117 + 10. B(H 10,C 9) 1.0820 0.000447 -0.0007 1.0814 + 11. B(H 11,C 8) 1.0854 0.000008 0.0000 1.0854 + 12. B(H 12,C 9) 1.0813 -0.000106 0.0002 1.0814 + 13. B(C 13,C 0) 1.4965 -0.000013 0.0000 1.4965 + 14. B(H 14,C 13) 1.0844 -0.000009 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 -0.000021 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000008 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000005 0.0000 1.0811 + 18. B(C 18,C 0) 1.3948 -0.000086 0.0001 1.3948 + 19. B(C 18,C 4) 1.3838 0.000065 -0.0000 1.3837 + 20. B(H 19,C 18) 1.0826 -0.000006 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000023 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.96 0.000010 -0.00 117.95 + 23. A(C 1,C 0,C 13) 122.89 -0.000033 0.00 122.90 + 24. A(C 0,C 1,C 2) 120.89 0.000045 -0.01 120.89 + 25. A(C 0,C 1,H 5) 119.99 -0.000037 0.01 120.00 + 26. A(C 2,C 1,H 5) 119.11 -0.000008 0.00 119.11 + 27. A(C 1,C 2,H 6) 119.56 0.000005 -0.00 119.55 + 28. A(C 1,C 2,C 3) 120.99 -0.000016 0.01 120.99 + 29. A(C 3,C 2,H 6) 119.46 0.000012 -0.00 119.45 + 30. A(C 2,C 3,C 8) 120.19 0.000308 -0.04 120.15 + 31. A(C 4,C 3,C 8) 121.47 -0.000327 0.04 121.51 + 32. A(C 2,C 3,C 4) 118.28 -0.000032 -0.00 118.28 + 33. A(C 3,C 4,H 7) 119.60 -0.000020 0.00 119.60 + 34. A(H 7,C 4,C 18) 119.70 -0.000002 -0.00 119.70 + 35. A(C 3,C 4,C 18) 120.69 0.000021 -0.00 120.69 + 36. A(C 3,C 8,C 9) 124.51 0.000065 -0.02 124.49 + 37. A(C 3,C 8,H 11) 115.53 -0.000148 0.04 115.56 + 38. A(C 9,C 8,H 11) 119.81 -0.000036 -0.01 119.81 + 39. A(H 10,C 9,H 12) 115.94 0.000073 -0.02 115.92 + 40. A(C 8,C 9,H 10) 122.19 -0.000183 0.04 122.23 + 41. A(C 8,C 9,H 12) 121.87 0.000109 -0.02 121.85 + 42. A(C 0,C 13,H 14) 114.15 -0.000000 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000001 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000002 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000006 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 0.000004 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000002 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 -0.000033 0.00 121.19 + 49. A(C 0,C 18,H 19) 119.32 0.000039 -0.01 119.31 + 50. A(C 4,C 18,H 19) 119.50 -0.000006 0.00 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.83 -0.000011 -0.00 -179.83 + 52. D(C 2,C 1,C 0,C 18) 0.18 0.000089 0.01 0.19 + 53. D(H 5,C 1,C 0,C 13) 0.28 0.000068 -0.02 0.27 + 54. D(H 5,C 1,C 0,C 18) -179.71 0.000169 -0.01 -179.71 + 55. D(C 3,C 2,C 1,H 5) 179.88 0.000149 0.01 179.89 + 56. D(C 3,C 2,C 1,C 0) -0.00 0.000228 -0.01 -0.01 + 57. D(H 6,C 2,C 1,H 5) -0.20 0.000069 0.03 -0.17 + 58. D(H 6,C 2,C 1,C 0) 179.91 0.000148 0.01 179.92 + 59. D(C 4,C 3,C 2,H 6) 179.63 -0.000458 -0.01 179.63 + 60. D(C 4,C 3,C 2,C 1) -0.45 -0.000538 0.01 -0.44 + 61. D(C 8,C 3,C 2,H 6) 2.46 0.000718 -0.10 2.36 + 62. D(C 8,C 3,C 2,C 1) -177.62 0.000638 -0.08 -177.70 + 63. D(H 7,C 4,C 3,C 2) -179.77 0.000456 0.01 -179.77 + 64. D(H 7,C 4,C 3,C 8) -2.64 -0.000716 0.11 -2.53 + 65. D(C 18,C 4,C 3,C 2) 0.74 0.000539 -0.02 0.72 + 66. D(C 18,C 4,C 3,C 8) 177.87 -0.000633 0.08 177.95 + 67. D(C 9,C 8,C 3,C 2) 130.91 -0.003341 0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -46.17 -0.002136 -0.10 -46.27 + 69. D(H 11,C 8,C 3,C 2) -44.67 -0.001530 -0.13 -44.81 + 70. D(H 11,C 8,C 3,C 4) 138.25 -0.000325 -0.23 138.02 + 71. D(H 10,C 9,C 8,C 3) 2.69 0.001017 -0.14 2.54 + 72. D(H 10,C 9,C 8,H 11) 178.09 -0.000870 -0.01 178.08 + 73. D(H 12,C 9,C 8,C 3) -177.94 0.000854 0.02 -177.92 + 74. D(H 12,C 9,C 8,H 11) -2.54 -0.001033 0.15 -2.38 + 75. D(H 14,C 13,C 0,C 1) 179.65 0.000036 0.07 179.72 + 76. D(H 14,C 13,C 0,C 18) -0.36 -0.000066 0.06 -0.30 + 77. D(C 15,C 13,C 0,C 1) -0.39 0.000036 0.07 -0.32 + 78. D(C 15,C 13,C 0,C 18) 179.60 -0.000066 0.06 179.66 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000002 0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.98 -0.000002 0.00 179.99 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000003 0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000003 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.11 -0.000086 -0.02 0.09 + 84. D(H 19,C 18,C 4,C 3) 179.52 -0.000154 0.00 179.53 + 85. D(H 19,C 18,C 0,C 1) -179.99 -0.000167 0.00 -179.99 + 86. D(H 19,C 18,C 0,C 13) 0.02 -0.000070 0.01 0.03 + 87. D(C 0,C 18,C 4,C 3) -0.58 -0.000234 0.02 -0.56 + 88. D(C 4,C 18,C 0,C 13) -179.88 0.000011 -0.01 -179.89 + 89. D(C 0,C 18,C 4,H 7) 179.93 -0.000150 -0.00 179.93 + 90. D(H 19,C 18,C 4,H 7) 0.04 -0.000070 -0.02 0.01 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.331145 -1.354789 -0.147524 + C -0.883082 -0.939366 0.402643 + C -1.240159 0.395548 0.406970 + C -0.398692 1.365935 -0.137319 + C 0.817254 0.956400 -0.678208 + H -1.557792 -1.665879 0.834400 + H -2.187538 0.693554 0.838134 + H 1.488375 1.691799 -1.102770 + C -0.782088 2.817164 -0.076551 + C 0.009864 3.778084 0.335752 + H 1.033652 3.594617 0.631645 + H -1.812429 3.040554 -0.334428 + H -0.321764 4.805819 0.393059 + C 0.761056 -2.787894 -0.179531 + H 1.727339 -2.950917 -0.643989 + C 0.097519 -3.820990 0.287118 + H -0.869134 -3.736326 0.762136 + H 0.496670 -4.823182 0.215733 + C 1.171496 -0.381195 -0.687407 + H 2.118308 -0.678936 -1.119863 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.625774 -2.560180 -0.278780 + 1 C 6.0000 0 12.011 -1.668783 -1.775144 0.760885 + 2 C 6.0000 0 12.011 -2.343561 0.747477 0.769062 + 3 C 6.0000 0 12.011 -0.753418 2.581244 -0.259495 + 4 C 6.0000 0 12.011 1.544386 1.807333 -1.281628 + 5 H 1.0000 0 1.008 -2.943801 -3.148056 1.576787 + 6 H 1.0000 0 1.008 -4.133847 1.310628 1.583844 + 7 H 1.0000 0 1.008 2.812621 3.197037 -2.083933 + 8 C 6.0000 0 12.011 -1.477932 5.323669 -0.144660 + 9 C 6.0000 0 12.011 0.018640 7.139544 0.634478 + 10 H 1.0000 0 1.008 1.953319 6.792841 1.193636 + 11 H 1.0000 0 1.008 -3.424994 5.745814 -0.631978 + 12 H 1.0000 0 1.008 -0.608047 9.081682 0.742775 + 13 C 6.0000 0 12.011 1.438188 -5.268355 -0.339264 + 14 H 1.0000 0 1.008 3.264197 -5.576425 -1.216962 + 15 C 6.0000 0 12.011 0.184283 -7.220625 0.542575 + 16 H 1.0000 0 1.008 -1.642426 -7.060633 1.440228 + 17 H 1.0000 0 1.008 0.938571 -9.114494 0.407676 + 18 C 6.0000 0 12.011 2.213807 -0.720353 -1.299011 + 19 H 1.0000 0 1.008 4.003023 -1.283004 -2.116235 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396283442767 0.00000000 0.00000000 + C 2 1 0 1.381852948446 120.88793218 0.00000000 + C 3 2 1 1.394980462551 120.99106468 0.00000000 + C 4 3 2 1.392409485821 118.27684933 359.56203075 + H 2 1 3 1.081420438555 119.99979139 180.09475787 + H 3 2 1 1.082698623545 119.55441782 179.91965798 + H 5 4 3 1.082344197054 119.60489545 180.23425947 + C 4 3 2 1.502248418894 120.15039022 182.29357017 + C 9 4 3 1.311696616211 124.49428595 130.90908772 + H 10 9 4 1.081367350764 122.23081844 2.54182040 + H 9 4 3 1.085359900171 115.56261503 315.19682761 + H 10 9 4 1.081434676919 121.85093257 182.07901763 + C 1 2 3 1.496541535323 122.89830706 180.16999242 + H 14 1 2 1.084435127536 114.14760886 179.72048713 + C 14 1 2 1.313519036972 126.90255093 359.68480084 + H 16 14 1 1.080383294048 123.13062044 0.00000000 + H 16 14 1 1.081113695056 121.27389362 180.03053025 + C 5 4 3 1.383737874859 120.69409127 0.72035099 + H 19 5 4 1.082646066345 119.49725958 179.52648477 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638593312159 0.00000000 0.00000000 + C 2 1 0 2.611323629914 120.88793218 0.00000000 + C 3 2 1 2.636131036392 120.99106468 0.00000000 + C 4 3 2 2.631272594475 118.27684933 359.56203075 + H 2 1 3 2.043588464493 119.99979139 180.09475787 + H 3 2 1 2.046003884074 119.55441782 179.91965798 + H 5 4 3 2.045334115070 119.60489545 180.23425947 + C 4 3 2 2.838838096825 120.15039022 182.29357017 + C 9 4 3 2.478747375429 124.49428595 130.90908772 + H 10 9 4 2.043488143109 122.23081844 2.54182040 + H 9 4 3 2.051032968063 115.56261503 315.19682761 + H 10 9 4 2.043615371102 121.85093257 182.07901763 + C 1 2 3 2.828053649799 122.89830706 180.16999242 + H 14 1 2 2.049285401046 114.14760886 179.72048713 + C 14 1 2 2.482191251569 126.90255093 359.68480084 + H 16 14 1 2.041628545415 123.13062044 0.00000000 + H 16 14 1 2.043008803288 121.27389362 180.03053025 + C 5 4 3 2.614885624617 120.69409127 0.72035099 + H 19 5 4 2.045904565359 119.49725958 179.52648477 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77526508 -379.7752650808 0.000195 0.000195 0.000683 0.000036 + *** Restarting incremental Fock matrix formation *** + 1 -379.77526735 -0.0000022646 0.000108 0.000131 0.000439 0.000021 + 2 -379.77526796 -0.0000006152 0.000050 0.000100 0.000287 0.000013 + 3 -379.77526808 -0.0000001158 0.000006 0.000010 0.000020 0.000001 + 4 -379.77526808 -0.0000000014 0.000003 0.000005 0.000015 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77526808 Eh -10334.21043 eV + Last Energy change ... -2.5966e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1606e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775268078094 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000024949 0.000020588 -0.000018339 + 2 C : -0.000002111 0.000042367 -0.000012553 + 3 C : 0.001546873 0.000247631 0.002814833 + 4 C : -0.002963322 -0.000737800 -0.002423229 + 5 C : 0.000011133 0.000058514 -0.000016102 + 6 H : -0.000004922 -0.000015413 -0.000001113 + 7 H : -0.000012972 -0.000000149 0.000011523 + 8 H : 0.000000955 0.000007198 0.000003315 + 9 C : 0.002585371 0.000812813 -0.003738651 + 10 C : -0.001007823 -0.000378478 0.003453747 + 11 H : -0.000163361 -0.000010455 -0.000061059 + 12 H : -0.000033375 -0.000053063 -0.000026840 + 13 H : 0.000016708 0.000055208 -0.000000926 + 14 C : -0.000020234 -0.000006049 0.000001450 + 15 H : 0.000003170 -0.000000745 -0.000010357 + 16 C : 0.000010306 -0.000003021 0.000009032 + 17 H : -0.000003361 0.000000707 0.000005688 + 18 H : -0.000000241 -0.000002572 -0.000000338 + 19 C : 0.000006692 -0.000048428 0.000015656 + 20 H : 0.000005565 0.000011147 -0.000005739 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0077482024 +RMS gradient ... 0.0010002886 +MAX gradient ... 0.0037386507 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775268078 Eh +Current gradient norm .... 0.007748202 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999995151 +Lowest eigenvalues of augmented Hessian: + -0.000000457 0.011300041 0.015366240 0.021245409 0.023293186 +Length of the computed step .... 0.003114288 +The final length of the internal step .... 0.003114288 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0003282748 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008817359 RMS(Int)= 0.0003280962 + Iter 1: RMS(Cart)= 0.0000004797 RMS(Int)= 0.0000002670 + Iter 2: RMS(Cart)= 0.0000000005 RMS(Int)= 0.0000000002 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000035589 RMS(Int)= 0.0000102540 + Iter 1: RMS(Cart)= 0.0000019596 RMS(Int)= 0.0000056461 + Iter 2: RMS(Cart)= 0.0000010790 RMS(Int)= 0.0000031089 + Iter 3: RMS(Cart)= 0.0000005941 RMS(Int)= 0.0000017119 + Iter 4: RMS(Cart)= 0.0000003272 RMS(Int)= 0.0000009426 + Iter 5: RMS(Cart)= 0.0000001801 RMS(Int)= 0.0000005190 + Iter 6: RMS(Cart)= 0.0000000992 RMS(Int)= 0.0000002858 + Iter 7: RMS(Cart)= 0.0000000546 RMS(Int)= 0.0000001574 + Iter 8: RMS(Cart)= 0.0000000301 RMS(Int)= 0.0000000866 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000013384 0.0000050000 YES + RMS gradient 0.0000362301 0.0001000000 YES + MAX gradient 0.0001695998 0.0003000000 YES + RMS step 0.0003282748 0.0020000000 YES + MAX step 0.0014659569 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.08 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000005 -0.0000 1.3963 + 2. B(C 2,C 1) 1.3819 -0.000014 0.0000 1.3819 + 3. B(C 3,C 2) 1.3950 -0.000005 0.0000 1.3950 + 4. B(C 4,C 3) 1.3924 0.000024 -0.0000 1.3924 + 5. B(H 5,C 1) 1.0814 0.000013 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 0.000016 -0.0000 1.0827 + 7. B(H 7,C 4) 1.0823 0.000004 -0.0000 1.0823 + 8. B(C 8,C 3) 1.5022 0.000040 -0.0001 1.5022 + 9. B(C 9,C 8) 1.3117 0.000125 -0.0001 1.3116 + 10. B(H 10,C 9) 1.0814 -0.000170 0.0002 1.0815 + 11. B(H 11,C 8) 1.0854 0.000027 -0.0000 1.0853 + 12. B(H 12,C 9) 1.0814 0.000047 -0.0000 1.0814 + 13. B(C 13,C 0) 1.4965 0.000008 -0.0000 1.4965 + 14. B(H 14,C 13) 1.0844 0.000007 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000006 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000006 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000002 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3948 -0.000029 0.0000 1.3949 + 19. B(C 18,C 4) 1.3837 0.000020 -0.0000 1.3837 + 20. B(H 19,C 18) 1.0826 0.000004 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000019 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.95 -0.000007 -0.00 117.95 + 23. A(C 1,C 0,C 13) 122.90 -0.000012 0.00 122.90 + 24. A(C 0,C 1,C 2) 120.89 0.000022 -0.00 120.88 + 25. A(C 0,C 1,H 5) 120.00 -0.000020 0.00 120.00 + 26. A(C 2,C 1,H 5) 119.11 -0.000002 -0.00 119.11 + 27. A(C 1,C 2,H 6) 119.55 -0.000008 -0.00 119.55 + 28. A(C 1,C 2,C 3) 120.99 0.000005 0.00 120.99 + 29. A(C 3,C 2,H 6) 119.45 0.000003 -0.00 119.45 + 30. A(C 2,C 3,C 8) 120.15 0.000142 -0.03 120.12 + 31. A(C 4,C 3,C 8) 121.51 -0.000151 0.03 121.55 + 32. A(C 2,C 3,C 4) 118.28 -0.000038 -0.00 118.28 + 33. A(C 3,C 4,H 7) 119.60 -0.000022 0.00 119.61 + 34. A(H 7,C 4,C 18) 119.70 -0.000009 -0.00 119.70 + 35. A(C 3,C 4,C 18) 120.69 0.000030 -0.00 120.69 + 36. A(C 3,C 8,C 9) 124.49 -0.000009 -0.01 124.49 + 37. A(C 3,C 8,H 11) 115.56 -0.000040 0.02 115.58 + 38. A(C 9,C 8,H 11) 119.81 -0.000063 -0.01 119.79 + 39. A(H 10,C 9,H 12) 115.92 0.000008 -0.00 115.91 + 40. A(C 8,C 9,H 10) 122.23 -0.000077 0.02 122.25 + 41. A(C 8,C 9,H 12) 121.85 0.000069 -0.02 121.84 + 42. A(C 0,C 13,H 14) 114.15 -0.000004 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000006 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000002 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000000 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 0.000001 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000001 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 -0.000017 0.00 121.20 + 49. A(C 0,C 18,H 19) 119.31 0.000022 -0.00 119.31 + 50. A(C 4,C 18,H 19) 119.50 -0.000005 0.00 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.83 -0.000012 0.00 -179.83 + 52. D(C 2,C 1,C 0,C 18) 0.19 0.000093 -0.00 0.19 + 53. D(H 5,C 1,C 0,C 13) 0.26 0.000058 0.01 0.27 + 54. D(H 5,C 1,C 0,C 18) -179.71 0.000163 0.00 -179.71 + 55. D(C 3,C 2,C 1,H 5) 179.89 0.000153 -0.00 179.89 + 56. D(C 3,C 2,C 1,C 0) -0.02 0.000222 -0.00 -0.02 + 57. D(H 6,C 2,C 1,H 5) -0.17 0.000078 -0.00 -0.18 + 58. D(H 6,C 2,C 1,C 0) 179.92 0.000148 0.00 179.92 + 59. D(C 4,C 3,C 2,H 6) 179.63 -0.000453 0.00 179.63 + 60. D(C 4,C 3,C 2,C 1) -0.44 -0.000527 0.00 -0.43 + 61. D(C 8,C 3,C 2,H 6) 2.36 0.000671 0.01 2.37 + 62. D(C 8,C 3,C 2,C 1) -177.71 0.000597 0.01 -177.69 + 63. D(H 7,C 4,C 3,C 2) -179.77 0.000455 -0.00 -179.77 + 64. D(H 7,C 4,C 3,C 8) -2.54 -0.000678 -0.01 -2.54 + 65. D(C 18,C 4,C 3,C 2) 0.72 0.000527 -0.00 0.72 + 66. D(C 18,C 4,C 3,C 8) 177.95 -0.000605 -0.01 177.94 + 67. D(C 9,C 8,C 3,C 2) 130.91 -0.003294 0.00 130.91 C + 68. D(C 9,C 8,C 3,C 4) -46.27 -0.002135 0.01 -46.26 + 69. D(H 11,C 8,C 3,C 2) -44.80 -0.001540 0.01 -44.79 + 70. D(H 11,C 8,C 3,C 4) 138.02 -0.000382 0.02 138.04 + 71. D(H 10,C 9,C 8,C 3) 2.54 0.000917 -0.00 2.54 + 72. D(H 10,C 9,C 8,H 11) 178.08 -0.000905 -0.01 178.07 + 73. D(H 12,C 9,C 8,C 3) -177.92 0.000899 0.03 -177.89 + 74. D(H 12,C 9,C 8,H 11) -2.38 -0.000924 0.02 -2.36 + 75. D(H 14,C 13,C 0,C 1) 179.72 0.000042 0.07 179.79 + 76. D(H 14,C 13,C 0,C 18) -0.30 -0.000064 0.08 -0.22 + 77. D(C 15,C 13,C 0,C 1) -0.32 0.000038 0.08 -0.23 + 78. D(C 15,C 13,C 0,C 18) 179.66 -0.000068 0.08 179.75 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000001 0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.99 -0.000005 0.01 179.99 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000001 -0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000002 0.01 -0.00 + 83. D(C 4,C 18,C 0,C 1) 0.09 -0.000092 -0.00 0.09 + 84. D(H 19,C 18,C 4,C 3) 179.53 -0.000151 0.00 179.53 + 85. D(H 19,C 18,C 0,C 1) -179.99 -0.000164 0.00 -179.99 + 86. D(H 19,C 18,C 0,C 13) 0.03 -0.000064 -0.00 0.03 + 87. D(C 0,C 18,C 4,C 3) -0.56 -0.000224 0.00 -0.56 + 88. D(C 4,C 18,C 0,C 13) -179.89 0.000009 -0.00 -179.89 + 89. D(C 0,C 18,C 4,H 7) 179.93 -0.000152 0.00 179.93 + 90. D(H 19,C 18,C 4,H 7) 0.01 -0.000079 -0.00 0.01 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.331323 -1.354781 -0.147220 + C -0.882769 -0.939185 0.403050 + C -1.239736 0.395781 0.407048 + C -0.398318 1.366023 -0.137624 + C 0.817472 0.956273 -0.678643 + H -1.557444 -1.665499 0.835162 + H -2.186996 0.693976 0.838297 + H 1.488582 1.691496 -1.103526 + C -0.782247 2.817026 -0.076562 + C 0.009525 3.778024 0.335589 + H 1.033671 3.595114 0.631243 + H -1.812708 3.040365 -0.333828 + H -0.322765 4.805462 0.393548 + C 0.761228 -2.787883 -0.179033 + H 1.727988 -2.950859 -0.642492 + C 0.097099 -3.821049 0.286617 + H -0.870107 -3.736451 0.760505 + H 0.496282 -4.823243 0.215456 + C 1.171610 -0.381318 -0.687523 + H 2.118311 -0.679274 -1.120063 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.626109 -2.560165 -0.278205 + 1 C 6.0000 0 12.011 -1.668192 -1.774802 0.761653 + 2 C 6.0000 0 12.011 -2.342762 0.747918 0.769209 + 3 C 6.0000 0 12.011 -0.752712 2.581410 -0.260072 + 4 C 6.0000 0 12.011 1.544798 1.807094 -1.282450 + 5 H 1.0000 0 1.008 -2.943142 -3.147336 1.578227 + 6 H 1.0000 0 1.008 -4.132824 1.311425 1.584152 + 7 H 1.0000 0 1.008 2.813013 3.196465 -2.085362 + 8 C 6.0000 0 12.011 -1.478233 5.323408 -0.144682 + 9 C 6.0000 0 12.011 0.018000 7.139431 0.634171 + 10 H 1.0000 0 1.008 1.953356 6.793780 1.192876 + 11 H 1.0000 0 1.008 -3.425522 5.745457 -0.630843 + 12 H 1.0000 0 1.008 -0.609937 9.081007 0.743698 + 13 C 6.0000 0 12.011 1.438512 -5.268335 -0.338323 + 14 H 1.0000 0 1.008 3.265425 -5.576315 -1.214134 + 15 C 6.0000 0 12.011 0.183491 -7.220737 0.541628 + 16 H 1.0000 0 1.008 -1.644265 -7.060869 1.437147 + 17 H 1.0000 0 1.008 0.937837 -9.114608 0.407152 + 18 C 6.0000 0 12.011 2.214021 -0.720586 -1.299230 + 19 H 1.0000 0 1.008 4.003027 -1.283642 -2.116613 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396257821517 0.00000000 0.00000000 + C 2 1 0 1.381873995215 120.88423834 0.00000000 + C 3 2 1 1.394999191430 120.99508035 0.00000000 + C 4 3 2 1.392387394883 118.27488065 359.56555192 + H 2 1 3 1.081405783770 120.00357320 180.09671093 + H 3 2 1 1.082680683248 119.55353418 179.92028407 + H 5 4 3 1.082343433528 119.60657968 180.23320648 + C 4 3 2 1.502178260474 120.11852495 182.30409983 + C 9 4 3 1.311597705351 124.48690444 130.90908611 + H 10 9 4 1.081546729428 122.25034423 2.54037413 + H 9 4 3 1.085318139025 115.58177591 315.20773108 + H 10 9 4 1.081390284741 121.83558676 182.11034104 + C 1 2 3 1.496533215172 122.90172810 180.17340256 + H 14 1 2 1.084427097850 114.14829201 179.79414928 + C 14 1 2 1.313517639541 126.90174124 359.76538918 + H 16 14 1 1.080377724566 123.13086720 0.02292130 + H 16 14 1 1.081111700722 121.27356146 180.02833383 + C 5 4 3 1.383705782628 120.69305165 0.71685989 + H 19 5 4 1.082641471127 119.49858475 179.52772491 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638544895013 0.00000000 0.00000000 + C 2 1 0 2.611363402543 120.88423834 0.00000000 + C 3 2 1 2.636166428844 120.99508035 0.00000000 + C 4 3 2 2.631230848652 118.27488065 359.56555192 + H 2 1 3 2.043560770964 120.00357320 180.09671093 + H 3 2 1 2.045969981825 119.55353418 179.92028407 + H 5 4 3 2.045332672217 119.60657968 180.23320648 + C 4 3 2 2.838705516626 120.11852495 182.30409983 + C 9 4 3 2.478560460993 124.48690444 130.90908611 + H 10 9 4 2.043827119657 122.25034423 2.54037413 + H 9 4 3 2.050954050935 115.58177591 315.20773108 + H 10 9 4 2.043531482043 121.83558676 182.11034104 + C 1 2 3 2.828037926992 122.90172810 180.17340256 + H 14 1 2 2.049270227140 114.14829201 179.79414928 + C 14 1 2 2.482188610808 126.90174124 359.76538918 + H 16 14 1 2.041618020618 123.13086720 0.02292130 + H 16 14 1 2.043005034542 121.27356146 180.02833383 + C 5 4 3 2.614824979089 120.69305165 0.71685989 + H 19 5 4 2.045895881655 119.49858475 179.52772491 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.4089512703 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.775267157075 Eh + Energy Change : -379.775267157075 Eh + MAX-DP : 0.000452809611 + RMS-DP : 0.000022479247 + Orbital gradient : 0.000135498530 + Orbital Rotation : 0.000135498530 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.775268053929 Eh + Energy Change : -0.000000896854 Eh + MAX-DP : 0.000268955594 + RMS-DP : 0.000012983456 + Orbital gradient : 0.000074482110 + Orbital Rotation : 0.000102435226 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.775268305647 Eh + Energy Change : -0.000000251719 Eh + MAX-DP : 0.000166387230 + RMS-DP : 0.000008249504 + Orbital gradient : 0.000033649663 + Orbital Rotation : 0.000075675434 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.775268355145 Eh + Energy Change : -0.000000049498 Eh + MAX-DP : 0.000017287341 + RMS-DP : 0.000000958017 + Orbital gradient : 0.000004991190 + Orbital Rotation : 0.000005913988 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77526836 Eh -10334.21043 eV + +Components: +Nuclear Repulsion : 452.40895127 Eh 12310.67343 eV +Electronic Energy : -832.18421963 Eh -22644.88386 eV +One Electron Energy: -1412.75196975 Eh -38442.93550 eV +Two Electron Energy: 580.56775012 Eh 15798.05164 eV + +Virial components: +Potential Energy : -756.57872647 Eh -20587.55380 eV +Kinetic Energy : 376.80345812 Eh 10253.34337 eV +Virial Ratio : 2.00788690 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.8680e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2817e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.0769e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.4317e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9310e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040451 -300.4259 + 1 2.0000 -11.039768 -300.4074 + 2 2.0000 -11.032437 -300.2079 + 3 2.0000 -11.031818 -300.1910 + 4 2.0000 -11.028872 -300.1109 + 5 2.0000 -11.028188 -300.0923 + 6 2.0000 -11.028030 -300.0880 + 7 2.0000 -11.027577 -300.0756 + 8 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-0.060940 + 8C 1px -0.046287 0.064718 -0.177337 0.202139 0.161873 0.110035 + 8C 1py -0.085982 0.034651 0.006862 -0.041051 0.012266 -0.175803 + 9C 1s -0.022313 0.014557 0.014930 0.003138 0.020448 -0.019939 + 9C 2s 0.151525 -0.098883 -0.093766 -0.030963 -0.153349 0.143188 + 9C 1pz 0.041935 -0.019880 0.063521 -0.027005 0.007643 -0.094723 + 9C 1px 0.088114 -0.064198 0.293007 -0.158148 -0.020104 -0.312698 + 9C 1py 0.035717 -0.230671 -0.126888 0.320384 0.311357 -0.059705 + 10H 1s -0.160962 0.078214 -0.212308 0.174324 0.128752 0.193035 + 11H 1s -0.093395 0.121621 -0.319199 0.210788 0.052717 0.254731 + 12H 1s -0.073409 0.216664 0.221710 -0.274430 -0.177723 -0.088889 + 13C 1s -0.121316 0.017743 -0.059082 0.040961 -0.051744 -0.065037 + 13C 2s 0.759595 -0.142151 0.400498 -0.305961 0.366532 0.466143 + 13C 1pz -0.066991 0.006186 -0.082471 -0.158258 -0.001701 -0.005062 + 13C 1px 0.125100 0.006668 0.169607 0.287672 0.038216 0.023126 + 13C 1py 0.042994 -0.073078 -0.016430 0.095759 -0.138997 -0.046695 + 14H 1s -0.487787 0.005989 -0.296427 -0.143995 -0.206636 -0.212333 + 15C 1s 0.115900 0.069659 0.016287 -0.029641 0.032964 0.009722 + 15C 2s -0.741000 -0.460809 -0.104370 0.223531 -0.231950 -0.068433 + 15C 1pz -0.029816 -0.092112 0.135998 -0.022848 0.079850 0.126400 + 15C 1px 0.038343 0.087083 -0.314135 -0.089461 -0.129911 -0.203463 + 15C 1py 0.077993 0.376370 0.165208 0.532053 -0.113331 -0.191131 + 16H 1s 0.436713 0.337532 -0.235507 -0.195732 0.020399 -0.180981 + 17H 1s 0.414852 0.478021 0.284751 0.333410 0.055413 -0.037779 + 18C 1s -0.114137 0.123622 0.027821 0.087536 0.014947 0.020854 + 18C 2s 0.730649 -0.815170 -0.192025 -0.618072 -0.099352 -0.145765 + 18C 1pz 0.030697 0.025932 -0.245313 -0.056446 0.212421 0.103837 + 18C 1px 0.004970 0.001547 0.439549 0.093042 -0.485574 0.000713 + 18C 1py -0.246977 -0.174134 0.213993 0.021389 0.179603 -0.798709 + 19H 1s -0.381322 0.342433 -0.247585 0.161915 0.490591 -0.062503 + 54 55 56 57 58 59 + 0.95140 0.96790 1.02417 1.05921 1.13882 1.16310 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.087592 0.021297 -0.013157 0.020288 0.012242 0.050279 + 0C 2s 0.619924 -0.129019 0.084137 -0.147890 -0.090584 -0.395937 + 0C 1pz 0.100003 -0.036457 0.082321 0.154673 0.359645 -0.055594 + 0C 1px -0.181422 -0.032877 -0.087375 -0.276668 -0.672994 0.279374 + 0C 1py -0.063874 0.447882 -0.274925 -0.096410 -0.205585 -0.654375 + 1C 1s 0.018298 -0.040083 -0.015713 0.021257 0.003351 -0.060880 + 1C 2s -0.122171 0.286657 0.120349 -0.167018 -0.023656 0.466586 + 1C 1pz 0.149248 0.054550 -0.019133 -0.013722 0.149986 -0.280941 + 1C 1px -0.384124 -0.159264 -0.072458 -0.006862 -0.420722 0.459880 + 1C 1py 0.287638 0.138840 0.386577 0.074909 0.477505 0.400270 + 2C 1s 0.022628 0.016081 0.012370 0.038771 0.004701 0.056777 + 2C 2s -0.177959 -0.115883 -0.091605 -0.291394 -0.039414 -0.433038 + 2C 1pz -0.094618 0.107441 -0.064074 0.130504 -0.122014 0.265143 + 2C 1px 0.156229 -0.256393 0.062033 -0.140517 0.073819 -0.569639 + 2C 1py 0.238347 0.319682 0.394499 -0.257245 0.577835 0.143795 + 3C 1s 0.094853 0.008742 -0.010557 -0.018583 -0.005481 -0.053105 + 3C 2s -0.667716 -0.042135 0.064691 0.135380 0.046191 0.417404 + 3C 1pz 0.078323 -0.135373 -0.170082 0.147252 -0.266600 0.007210 + 3C 1px -0.195217 0.235301 0.105510 -0.459494 0.606112 0.153863 + 3C 1py -0.146276 -0.423072 0.311914 -0.201271 0.041380 -0.651166 + 4C 1s -0.024824 -0.000828 -0.021752 -0.016390 0.011368 0.059686 + 4C 2s 0.171591 0.003694 0.162300 0.130747 -0.083521 -0.456947 + 4C 1pz 0.172752 -0.074776 0.033004 0.044180 -0.199314 -0.239568 + 4C 1px -0.395524 0.242891 0.111010 -0.094312 0.471448 0.370913 + 4C 1py 0.202464 -0.185006 -0.463476 0.276583 -0.338265 0.456649 + 5H 1s -0.004816 -0.151533 0.137434 0.074804 0.001963 0.281829 + 6H 1s 0.125566 -0.216393 0.016633 0.030157 -0.020139 -0.266705 + 7H 1s 0.050124 -0.046925 0.129906 -0.112514 -0.061384 -0.254619 + 8C 1s 0.013948 -0.041322 -0.059829 -0.072628 0.018210 -0.017348 + 8C 2s -0.123095 0.294294 0.494585 0.586883 -0.159361 0.114333 + 8C 1pz 0.014614 0.138652 0.223416 0.226870 -0.062851 -0.021435 + 8C 1px 0.406963 0.479263 0.282149 0.615187 -0.278317 0.064780 + 8C 1py -0.495938 -0.238206 0.669316 0.510769 -0.247219 -0.272701 + 9C 1s -0.013030 0.023982 0.068136 0.077698 -0.029264 -0.005006 + 9C 2s 0.098169 -0.184317 -0.544614 -0.627821 0.245521 0.048401 + 9C 1pz -0.101844 0.004489 0.232578 0.243036 -0.108275 -0.040995 + 9C 1px -0.523492 -0.207938 0.540231 0.399306 -0.160672 -0.134241 + 9C 1py 0.304525 0.493707 0.401263 0.598832 -0.210026 0.035097 + 10H 1s 0.387875 0.279717 -0.166436 -0.017167 0.019639 0.085259 + 11H 1s 0.392989 0.283484 -0.039319 0.165909 -0.097911 0.037206 + 12H 1s -0.372754 -0.325905 0.030781 -0.102822 0.024014 -0.060540 + 13C 1s -0.014211 -0.023541 -0.053496 0.061261 0.035366 0.009286 + 13C 2s 0.125181 0.160049 0.440491 -0.498240 -0.298460 -0.046379 + 13C 1pz -0.088488 0.234154 0.143079 -0.280039 -0.248906 0.034864 + 13C 1px 0.278795 -0.546838 -0.124343 0.420707 0.404435 0.027354 + 13C 1py -0.400982 0.303042 -0.635119 0.532337 0.364541 -0.379682 + 14H 1s -0.279258 0.403729 -0.100772 -0.115439 -0.178018 -0.033992 + 15C 1s 0.015959 0.019406 0.056476 -0.068748 -0.047334 0.013041 + 15C 2s -0.122462 -0.148597 -0.450849 0.553988 0.395389 -0.118806 + 15C 1pz 0.185697 -0.127291 0.274414 -0.229541 -0.152234 0.110536 + 15C 1px -0.413302 0.374662 -0.458694 0.321745 0.201795 -0.207314 + 15C 1py 0.167506 -0.467533 -0.343779 0.533715 0.395635 -0.050990 + 16H 1s -0.292516 0.391665 -0.202629 0.040582 0.019135 -0.134103 + 17H 1s 0.288044 -0.376527 0.066925 0.060603 0.059467 0.059736 + 18C 1s -0.015308 0.023498 0.026394 -0.042566 -0.019479 -0.054392 + 18C 2s 0.123592 -0.176977 -0.195778 0.322820 0.147364 0.414728 + 18C 1pz -0.134516 -0.106174 0.055885 0.057636 0.192076 0.238079 + 18C 1px 0.229125 0.240566 -0.023528 -0.126820 -0.236061 -0.539185 + 18C 1py 0.161220 -0.161264 -0.429330 -0.031589 -0.579285 0.238040 + 19H 1s -0.172821 -0.172039 0.029993 -0.027340 0.030320 0.268225 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001345 + 1 C : -0.062418 + 2 C : -0.064934 + 3 C : 0.004897 + 4 C : -0.065674 + 5 H : 0.063377 + 6 H : 0.061829 + 7 H : 0.063893 + 8 C : -0.057157 + 9 C : -0.131992 + 10 H : 0.063443 + 11 H : 0.062847 + 12 H : 0.063862 + 13 C : -0.056855 + 14 H : 0.060549 + 15 C : -0.132197 + 16 H : 0.062026 + 17 H : 0.064206 + 18 C : -0.062294 + 19 H : 0.061247 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115232 s : 3.115232 + pz : 0.985982 p : 2.883422 + px : 0.960062 + py : 0.937379 + 1 C s : 3.124566 s : 3.124566 + pz : 0.995026 p : 2.937852 + px : 0.973143 + py : 0.969683 + 2 C s : 3.124746 s : 3.124746 + pz : 0.998398 p : 2.940188 + px : 0.985330 + py : 0.956460 + 3 C s : 3.116638 s : 3.116638 + pz : 0.981580 p : 2.878465 + px : 0.959559 + py : 0.937325 + 4 C s : 3.125040 s : 3.125040 + pz : 1.003182 p : 2.940634 + px : 0.967632 + py : 0.969820 + 5 H s : 0.936623 s : 0.936623 + 6 H s : 0.938171 s : 0.938171 + 7 H s : 0.936107 s : 0.936107 + 8 C s : 3.132496 s : 3.132496 + pz : 0.990703 p : 2.924660 + px : 0.987648 + py : 0.946309 + 9 C s : 3.141752 s : 3.141752 + pz : 1.007295 p : 2.990239 + px : 0.993817 + py : 0.989127 + 10 H s : 0.936557 s : 0.936557 + 11 H s : 0.937153 s : 0.937153 + 12 H s : 0.936138 s : 0.936138 + 13 C s : 3.131944 s : 3.131944 + pz : 0.992228 p : 2.924911 + px : 0.986014 + py : 0.946669 + 14 H s : 0.939451 s : 0.939451 + 15 C s : 3.140683 s : 3.140683 + pz : 1.006414 p : 2.991514 + px : 0.996593 + py : 0.988507 + 16 H s : 0.937974 s : 0.937974 + 17 H s : 0.935794 s : 0.935794 + 18 C s : 3.126665 s : 3.126665 + pz : 0.994689 p : 2.935629 + px : 0.981842 + py : 0.959097 + 19 H s : 0.938753 s : 0.938753 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0029 B( 0-C , 2-C ) : -0.0588 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0509 B( 0-C , 13-C ) : 0.8085 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0099 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0317 +B( 1-C , 3-C ) : -0.0591 B( 1-C , 5-H ) : 0.7898 B( 1-C , 6-H ) : -0.0524 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0043 B( 2-C , 4-C ) : -0.0665 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7896 B( 2-C , 8-C ) : -0.0559 +B( 3-C , 4-C ) : 1.0087 B( 3-C , 6-H ) : -0.0527 B( 3-C , 7-H ) : -0.0523 +B( 3-C , 8-C ) : 0.7963 B( 3-C , 9-C ) : -0.0536 B( 3-C , 11-H ) : -0.0508 +B( 3-C , 18-C ) : -0.0596 B( 4-C , 7-H ) : 0.7896 B( 4-C , 8-C ) : -0.0534 +B( 4-C , 18-C ) : 1.0260 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0519 +B( 8-C , 9-C ) : 1.2116 B( 8-C , 10-H ) : -0.0519 B( 8-C , 11-H ) : 0.7818 +B( 8-C , 12-H ) : -0.0509 B( 9-C , 10-H ) : 0.7846 B( 9-C , 11-H ) : -0.0578 +B( 9-C , 12-H ) : 0.7875 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2072 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7893 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008222 + 1 C : -0.032981 + 2 C : -0.036153 + 3 C : 0.013039 + 4 C : -0.036583 + 5 H : 0.031660 + 6 H : 0.029911 + 7 H : 0.031630 + 8 C : -0.022400 + 9 C : -0.075719 + 10 H : 0.033102 + 11 H : 0.030782 + 12 H : 0.033282 + 13 C : -0.022925 + 14 H : 0.028747 + 15 C : -0.076152 + 16 H : 0.032537 + 17 H : 0.033620 + 18 C : -0.033156 + 19 H : 0.029536 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011270 s : 3.011270 + pz : 0.996288 p : 2.980508 + px : 1.001848 + py : 0.982373 + 1 C s : 3.006548 s : 3.006548 + pz : 1.003286 p : 3.026433 + px : 1.008993 + py : 1.014154 + 2 C s : 3.006938 s : 3.006938 + pz : 1.006872 p : 3.029215 + px : 1.012104 + py : 1.010240 + 3 C s : 3.012051 s : 3.012051 + pz : 0.991066 p : 2.974910 + px : 1.001899 + py : 0.981945 + 4 C s : 3.006936 s : 3.006936 + pz : 1.010991 p : 3.029647 + px : 1.004734 + py : 1.013922 + 5 H s : 0.968340 s : 0.968340 + 6 H s : 0.970089 s : 0.970089 + 7 H s : 0.968370 s : 0.968370 + 8 C s : 3.013051 s : 3.013051 + pz : 0.995251 p : 3.009349 + px : 1.018400 + py : 0.995698 + 9 C s : 3.008332 s : 3.008332 + pz : 1.013933 p : 3.067387 + px : 1.025782 + py : 1.027672 + 10 H s : 0.966898 s : 0.966898 + 11 H s : 0.969218 s : 0.969218 + 12 H s : 0.966718 s : 0.966718 + 13 C s : 3.013126 s : 3.013126 + pz : 0.999841 p : 3.009799 + px : 1.012611 + py : 0.997347 + 14 H s : 0.971253 s : 0.971253 + 15 C s : 3.007597 s : 3.007597 + pz : 1.015634 p : 3.068554 + px : 1.023154 + py : 1.029767 + 16 H s : 0.967463 s : 0.967463 + 17 H s : 0.966380 s : 0.966380 + 18 C s : 3.008783 s : 3.008783 + pz : 1.002903 p : 3.024373 + px : 1.008898 + py : 1.012572 + 19 H s : 0.970464 s : 0.970464 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3973 B( 0-C , 3-C ) : 0.1076 B( 0-C , 13-C ) : 1.0471 +B( 0-C , 18-C ) : 1.4072 B( 1-C , 2-C ) : 1.4669 B( 1-C , 4-C ) : 0.1077 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4023 B( 2-C , 6-H ) : 0.9792 +B( 2-C , 18-C ) : 0.1077 B( 3-C , 4-C ) : 1.4141 B( 3-C , 8-C ) : 1.0282 +B( 4-C , 7-H ) : 0.9787 B( 4-C , 18-C ) : 1.4548 B( 8-C , 9-C ) : 1.9730 +B( 8-C , 11-H ) : 0.9739 B( 9-C , 10-H ) : 0.9828 B( 9-C , 12-H ) : 0.9838 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9518 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04045 -11.03977 -11.03244 -11.03182 -11.02887 -11.02819 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.3 99.6 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 94.2 1.9 + 2 C s 0.0 0.0 0.0 0.0 4.9 5.6 + 3 C s 99.6 0.3 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.2 8.0 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.5 84.4 + + 6 7 8 9 10 11 + -11.02803 -11.02758 -11.01828 -11.01715 -1.10632 -1.03149 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.2 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 3.8 0.0 0.0 0.0 11.9 2.1 + 1 C pz 0.0 0.0 0.0 0.0 0.3 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 2 C s 89.2 0.1 0.0 0.0 12.0 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0.0 5.0 5.1 +18 C s 0.0 0.0 0.0 0.0 1.3 0.4 +18 C pz 19.9 2.1 0.3 11.4 0.3 1.5 +18 C px 4.9 0.5 0.1 2.9 4.6 2.1 +18 C py 0.3 0.0 0.0 0.2 0.0 0.1 +19 H s 0.0 0.0 0.0 0.0 8.1 1.7 + + 42 43 44 45 46 47 + 0.62999 0.64695 0.68422 0.68705 0.70024 0.71688 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.1 0.9 5.3 0.5 0.3 0.5 + 0 C pz 0.6 0.0 0.5 0.2 0.0 0.1 + 0 C px 0.4 0.0 1.3 0.9 0.0 0.3 + 0 C py 7.7 1.1 1.2 1.6 0.0 0.5 + 1 C s 0.3 0.1 13.0 0.0 0.0 0.1 + 1 C pz 1.3 0.3 0.0 0.2 0.0 0.1 + 1 C px 3.8 0.0 0.0 1.9 0.0 0.6 + 1 C py 6.8 0.0 0.4 0.7 0.2 0.0 + 2 C s 2.0 1.2 5.5 0.8 0.0 6.4 + 2 C pz 0.9 0.0 0.2 1.2 0.0 0.0 + 2 C px 1.2 0.5 0.3 4.3 0.1 0.3 + 2 C py 1.2 1.5 0.6 1.6 0.1 4.3 + 3 C s 1.2 0.0 0.1 0.1 1.2 18.7 + 3 C pz 0.0 2.2 0.1 0.0 0.5 0.0 + 3 C px 0.2 0.2 0.1 1.4 0.1 0.1 + 3 C py 5.4 1.7 0.2 1.3 0.1 0.0 + 4 C s 0.0 0.2 0.0 0.4 4.1 17.7 + 4 C pz 0.6 0.3 0.0 0.6 0.0 0.0 + 4 C px 0.6 3.1 0.0 1.7 0.0 0.1 + 4 C py 1.8 4.0 0.2 0.0 0.2 3.1 + 5 H s 12.9 0.1 4.3 0.1 0.2 0.3 + 6 H s 3.5 0.3 3.5 9.1 0.2 5.6 + 7 H s 2.8 7.9 0.1 1.4 1.9 11.9 + 8 C s 0.8 10.1 0.0 7.0 0.1 7.7 + 8 C pz 0.0 1.5 0.1 0.1 0.4 0.1 + 8 C px 1.4 5.5 0.0 2.0 0.4 0.4 + 8 C py 3.5 0.0 0.0 0.3 0.9 0.7 + 9 C s 0.0 0.1 0.3 0.0 31.0 4.2 + 9 C pz 0.1 0.0 0.0 0.0 1.3 0.0 + 9 C px 2.0 2.9 0.0 0.3 5.0 0.0 + 9 C py 1.9 2.9 0.0 1.8 4.2 0.8 +10 H s 2.6 4.2 0.2 1.0 24.8 1.1 +11 H s 0.8 18.9 0.0 7.7 0.2 4.4 +12 H s 3.4 3.0 0.1 1.2 18.7 4.2 +13 C s 9.3 0.0 2.2 5.5 0.2 0.3 +13 C pz 0.3 0.2 0.4 0.5 0.0 0.0 +13 C px 0.4 1.8 0.8 1.6 0.0 0.0 +13 C py 3.4 0.9 2.8 0.1 0.0 0.5 +14 H s 6.2 2.8 2.2 7.5 0.1 0.2 +15 C s 1.3 0.1 19.8 0.1 0.0 0.5 +15 C pz 0.1 0.3 1.3 0.0 0.0 0.0 +15 C px 0.3 1.9 3.9 0.8 0.0 0.1 +15 C py 0.0 1.8 1.7 3.1 0.1 0.0 +16 H s 1.1 1.9 18.7 0.8 0.0 0.6 +17 H s 0.7 3.8 8.1 3.7 0.0 0.0 +18 C s 0.2 3.2 0.0 2.9 2.1 1.7 +18 C pz 0.2 0.7 0.0 0.6 0.0 0.0 +18 C px 0.6 0.8 0.2 4.8 0.0 0.0 +18 C py 3.0 0.0 0.2 3.3 0.1 0.2 +19 H s 0.0 4.9 0.2 13.3 1.1 0.9 + + 48 49 50 51 52 53 + 0.72537 0.76455 0.83311 0.86478 0.88811 0.90917 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.3 0.4 6.7 0.1 0.0 3.3 + 0 C pz 0.0 0.7 0.0 2.2 0.1 0.8 + 0 C px 0.2 2.7 0.6 8.9 0.3 3.0 + 0 C py 0.0 0.1 11.3 0.0 0.2 0.0 + 1 C s 6.7 10.7 1.9 0.5 0.5 7.9 + 1 C pz 0.0 0.2 0.7 1.0 1.7 0.4 + 1 C px 0.1 0.9 2.6 5.9 2.9 2.5 + 1 C py 3.0 0.2 0.0 3.8 13.9 1.3 + 2 C s 0.6 13.4 0.2 10.0 2.3 0.1 + 2 C pz 0.0 0.0 1.6 0.2 1.1 1.1 + 2 C px 0.4 0.1 6.1 0.5 7.4 1.3 + 2 C py 0.3 0.1 0.8 0.1 3.1 13.9 + 3 C s 1.4 1.6 5.1 0.0 0.1 2.2 + 3 C pz 0.0 1.1 0.0 2.2 1.3 1.1 + 3 C px 0.0 3.1 1.0 4.7 3.1 3.0 + 3 C py 0.1 0.4 10.4 0.6 0.1 0.8 + 4 C s 0.3 7.8 1.8 1.1 0.4 9.0 + 4 C pz 0.5 0.1 0.6 0.0 2.4 0.2 + 4 C px 2.4 0.7 2.5 0.4 8.3 1.4 + 4 C py 0.0 1.7 0.0 9.9 3.3 3.9 + 5 H s 6.6 5.9 0.1 0.1 7.6 2.7 + 6 H s 1.1 2.7 2.7 4.3 3.4 0.2 + 7 H s 2.0 1.8 0.1 3.3 6.3 0.9 + 8 C s 0.5 1.2 4.2 0.0 0.9 2.7 + 8 C pz 0.0 0.3 0.1 0.7 0.6 0.1 + 8 C px 0.1 0.2 1.0 1.3 0.8 0.5 + 8 C py 0.2 0.0 0.0 0.1 0.0 1.0 + 9 C s 0.5 0.3 0.1 0.0 0.4 0.3 + 9 C pz 0.1 0.0 0.1 0.0 0.0 0.2 + 9 C px 0.3 0.1 2.7 0.8 0.0 2.9 + 9 C py 0.0 1.8 0.7 3.4 3.0 0.1 +10 H s 0.8 0.2 1.4 0.9 0.4 1.2 +11 H s 0.3 0.4 2.8 1.3 0.1 1.7 +12 H s 0.2 1.5 1.5 2.3 1.0 0.2 +13 C s 10.3 0.5 3.4 1.7 2.3 3.8 +13 C pz 0.2 0.0 0.2 0.8 0.0 0.0 +13 C px 0.8 0.0 0.9 2.7 0.1 0.0 +13 C py 0.1 0.1 0.0 0.2 0.5 0.1 +14 H s 7.3 0.0 2.4 0.8 1.1 1.1 +15 C s 10.2 4.4 0.1 0.8 0.8 0.0 +15 C pz 0.1 0.3 0.6 0.0 0.2 0.4 +15 C px 0.1 0.3 3.1 0.3 0.5 1.2 +15 C py 0.4 5.0 1.1 8.9 0.3 0.9 +16 H s 5.6 3.3 1.8 1.1 0.0 0.9 +17 H s 5.1 7.0 2.5 3.6 0.1 0.0 +18 C s 10.1 12.7 0.7 7.7 0.2 0.3 +18 C pz 0.0 0.0 1.9 0.1 1.5 0.3 +18 C px 0.0 0.0 6.3 0.3 7.6 0.0 +18 C py 2.0 0.9 1.3 0.0 1.0 18.9 +19 H s 4.3 3.1 2.1 0.5 7.1 0.1 + + 54 55 56 57 58 59 + 0.95140 0.96790 1.02417 1.05921 1.13882 1.16310 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.4 0.3 0.2 0.4 0.1 2.0 + 0 C pz 0.3 0.0 0.2 0.6 3.5 0.1 + 0 C px 0.9 0.1 0.3 2.0 12.5 2.0 + 0 C py 0.2 6.4 2.7 0.1 1.0 11.0 + 1 C s 0.2 1.4 0.3 0.6 0.0 3.1 + 1 C pz 0.6 0.1 0.0 0.0 0.6 2.0 + 1 C px 4.1 0.8 0.1 0.0 5.0 5.4 + 1 C py 2.4 0.6 4.4 0.1 6.3 3.9 + 2 C s 0.8 0.2 0.1 1.5 0.0 2.6 + 2 C pz 0.2 0.4 0.1 0.5 0.4 1.8 + 2 C px 0.6 2.0 0.1 0.6 0.2 8.1 + 2 C py 1.6 2.9 4.7 1.8 9.3 0.5 + 3 C s 8.6 0.0 0.1 0.4 0.0 2.3 + 3 C pz 0.2 0.6 1.0 0.5 1.9 0.0 + 3 C px 1.0 1.8 0.3 6.0 10.2 0.6 + 3 C py 0.8 5.5 3.3 0.9 0.0 10.8 + 4 C s 0.4 0.0 0.4 0.4 0.1 2.9 + 4 C pz 0.8 0.2 0.0 0.1 1.1 1.4 + 4 C px 4.3 1.9 0.4 0.3 6.2 3.4 + 4 C py 1.2 1.0 6.2 2.1 3.3 5.2 + 5 H s 0.0 0.5 0.6 0.1 0.0 2.2 + 6 H s 0.4 1.4 0.0 0.0 0.0 2.0 + 7 H s 0.1 0.1 0.5 0.3 0.1 1.8 + 8 C s 0.3 1.6 3.4 5.0 0.3 0.3 + 8 C pz 0.0 0.6 1.3 1.2 0.1 0.0 + 8 C px 5.2 6.9 1.9 9.9 1.9 0.1 + 8 C py 7.3 2.1 12.2 6.3 1.5 2.3 + 9 C s 0.1 0.5 4.5 5.8 0.9 0.0 + 9 C pz 0.3 0.0 1.4 1.5 0.3 0.0 + 9 C px 8.3 1.5 7.9 4.0 0.6 0.5 + 9 C py 3.0 7.1 4.1 9.2 1.1 0.0 +10 H s 4.4 2.1 1.0 0.1 0.0 0.2 +11 H s 4.3 2.5 0.0 1.0 0.3 0.0 +12 H s 3.9 3.1 0.0 0.4 0.0 0.1 +13 C s 0.3 0.5 2.8 3.6 1.2 0.1 +13 C pz 0.3 1.6 0.5 2.0 1.5 0.0 +13 C px 2.5 9.2 0.3 4.6 4.1 0.0 +13 C py 4.6 3.2 11.0 7.0 3.1 4.2 +14 H s 2.2 4.8 0.2 0.5 0.9 0.0 +15 C s 0.2 0.3 3.1 4.5 2.2 0.2 +15 C pz 1.0 0.5 2.0 1.3 0.6 0.3 +15 C px 5.2 4.4 5.7 2.6 1.0 1.1 +15 C py 1.0 6.5 3.0 7.3 3.9 0.1 +16 H s 2.5 4.2 1.3 0.1 0.0 0.5 +17 H s 2.3 4.1 0.1 0.2 0.1 0.1 +18 C s 0.5 0.6 0.6 1.8 0.3 2.4 +18 C pz 0.5 0.4 0.1 0.1 1.0 1.4 +18 C px 1.4 1.8 0.0 0.5 1.5 7.3 +18 C py 0.7 0.8 5.5 0.0 9.4 1.4 +19 H s 0.8 0.9 0.0 0.0 0.0 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9987 6.0000 0.0013 3.9802 3.9802 -0.0000 + 1 C 6.0624 6.0000 -0.0624 3.9791 3.9791 0.0000 + 2 C 6.0649 6.0000 -0.0649 3.9787 3.9787 0.0000 + 3 C 5.9951 6.0000 0.0049 3.9801 3.9801 0.0000 + 4 C 6.0657 6.0000 -0.0657 3.9784 3.9784 0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 0.0000 + 6 H 0.9382 1.0000 0.0618 0.9962 0.9962 0.0000 + 7 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 8 C 6.0572 6.0000 -0.0572 3.9763 3.9763 0.0000 + 9 C 6.1320 6.0000 -0.1320 3.9746 3.9746 -0.0000 + 10 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 11 H 0.9372 1.0000 0.0628 0.9961 0.9961 0.0000 + 12 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 13 C 6.0569 6.0000 -0.0569 3.9764 3.9764 0.0000 + 14 H 0.9395 1.0000 0.0605 0.9963 0.9963 0.0000 + 15 C 6.1322 6.0000 -0.1322 3.9753 3.9753 -0.0000 + 16 H 0.9380 1.0000 0.0620 0.9962 0.9962 0.0000 + 17 H 0.9358 1.0000 0.0642 0.9959 0.9959 0.0000 + 18 C 6.0623 6.0000 -0.0623 3.9785 3.9785 -0.0000 + 19 H 0.9388 1.0000 0.0612 0.9962 0.9962 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3887 B( 0-C , 3-C ) : 0.1078 B( 0-C , 13-C ) : 1.0335 +B( 0-C , 18-C ) : 1.3984 B( 1-C , 2-C ) : 1.4582 B( 1-C , 4-C ) : 0.1075 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3936 B( 2-C , 6-H ) : 0.9709 +B( 2-C , 18-C ) : 0.1074 B( 3-C , 4-C ) : 1.4056 B( 3-C , 8-C ) : 1.0149 +B( 4-C , 7-H ) : 0.9703 B( 4-C , 18-C ) : 1.4458 B( 8-C , 9-C ) : 1.9655 +B( 8-C , 11-H ) : 0.9657 B( 9-C , 10-H ) : 0.9749 B( 9-C , 12-H ) : 0.9757 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9443 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.924 sec +Sum of individual times .... 2.743 sec ( 93.8%) + +Fock matrix formation .... 2.732 sec ( 93.4%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775268356132 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.005.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.005.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.018337, 0.004618 -0.075751) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.20772 0.07528 -0.81976 +Nuclear contribution : 0.19875 -0.05005 0.82105 + ----------------------------------------- +Total Dipole Moment : -0.00897 0.02523 0.00129 + ----------------------------------------- +Magnitude (a.u.) : 0.02681 +Magnitude (Debye) : 0.06815 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.154019 0.023458 0.020761 +Rotational constants in MHz : 4617.380803 703.246909 622.394380 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.026040 -0.006223 -0.001449 +x,y,z [Debye]: -0.066187 -0.015818 -0.003683 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 6 * + * * + * Dihedral ( 9, 8, 3, 2) : 163.63636364 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0382333138 RMS(Int)= 0.4813583697 + Iter 1: RMS(Cart)= 0.0382333138 RMS(Int)= 0.3920167885 + Iter 2: RMS(Cart)= 0.0382333138 RMS(Int)= 0.3037450168 + Iter 3: RMS(Cart)= 0.0382333138 RMS(Int)= 0.2170640194 + Iter 4: RMS(Cart)= 0.0382333138 RMS(Int)= 0.1324249755 + Iter 5: RMS(Cart)= 0.0253152282 RMS(Int)= 0.0776907694 + Iter 6: RMS(Cart)= 0.0148518778 RMS(Int)= 0.0461075234 + Iter 7: RMS(Cart)= 0.0088142171 RMS(Int)= 0.0275562505 + Iter 8: RMS(Cart)= 0.0052678339 RMS(Int)= 0.0165390076 + Iter 9: RMS(Cart)= 0.0031617053 RMS(Int)= 0.0099519861 + Iter 10: RMS(Cart)= 0.0019024870 RMS(Int)= 0.0059976413 + Iter 11: RMS(Cart)= 0.0011465485 RMS(Int)= 0.0036178944 + Iter 12: RMS(Cart)= 0.0006916205 RMS(Int)= 0.0021836127 + Iter 13: RMS(Cart)= 0.0004174337 RMS(Int)= 0.0013183868 + Iter 14: RMS(Cart)= 0.0002520315 RMS(Int)= 0.0007961579 + Iter 15: RMS(Cart)= 0.0001521988 RMS(Int)= 0.0004808497 + Iter 16: RMS(Cart)= 0.0000919224 RMS(Int)= 0.0002904371 + Iter 17: RMS(Cart)= 0.0000555219 RMS(Int)= 0.0001754343 + Iter 18: RMS(Cart)= 0.0000335372 RMS(Int)= 0.0001059714 + Iter 19: RMS(Cart)= 0.0000202582 RMS(Int)= 0.0000640133 + Iter 20: RMS(Cart)= 0.0000122372 RMS(Int)= 0.0000386683 + Iter 21: RMS(Cart)= 0.0000073921 RMS(Int)= 0.0000233584 + Iter 22: RMS(Cart)= 0.0000044654 RMS(Int)= 0.0000141102 + Iter 23: RMS(Cart)= 0.0000026974 RMS(Int)= 0.0000085236 + Iter 24: RMS(Cart)= 0.0000016294 RMS(Int)= 0.0000051489 + Iter 25: RMS(Cart)= 0.0000009843 RMS(Int)= 0.0000031103 + Iter 26: RMS(Cart)= 0.0000005946 RMS(Int)= 0.0000018789 + Iter 27: RMS(Cart)= 0.0000003592 RMS(Int)= 0.0000011350 + Iter 28: RMS(Cart)= 0.0000002170 RMS(Int)= 0.0000006856 + Iter 29: RMS(Cart)= 0.0000001311 RMS(Int)= 0.0000004142 + Iter 30: RMS(Cart)= 0.0000000792 RMS(Int)= 0.0000002502 + Iter 31: RMS(Cart)= 0.0000000478 RMS(Int)= 0.0000001511 + Iter 32: RMS(Cart)= 0.0000000289 RMS(Int)= 0.0000000913 +CONVERGED +Small eigenvalue found = 1.792e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3987 0.610597 + 2. B(C 2,C 1) 1.3840 0.643729 + 3. B(C 3,C 2) 1.4043 0.613427 + 4. B(C 4,C 3) 1.3920 0.619341 + 5. B(H 5,C 1) 1.0868 0.371650 + 6. B(H 6,C 2) 1.0850 0.369914 + 7. B(H 7,C 4) 1.0839 0.370372 + 8. B(C 8,C 3) 1.5043 0.413776 + 9. B(C 9,C 8) 1.3969 0.833344 + 10. B(H 10,C 9) 1.1165 0.371458 + 11. B(H 11,C 8) 1.0919 0.366347 + 12. B(H 12,C 9) 1.0920 0.371672 + 13. B(C 13,C 0) 1.4987 0.422446 + 14. B(H 14,C 13) 1.0856 0.367548 + 15. B(C 15,C 13) 1.3181 0.827487 + 16. B(H 16,C 15) 1.0818 0.373057 + 17. B(H 17,C 15) 1.0824 0.372052 + 18. B(C 18,C 0) 1.3998 0.613736 + 19. B(C 18,C 4) 1.3857 0.639412 + 20. B(H 19,C 18) 1.0830 0.369967 + 21. A(C 13,C 0,C 18) 119.1995 0.404640 + 22. A(C 1,C 0,C 18) 118.1196 0.432085 + 23. A(C 1,C 0,C 13) 122.6729 0.404274 + 24. A(C 0,C 1,C 2) 120.6826 0.435810 + 25. A(C 0,C 1,H 5) 120.0723 0.353884 + 26. A(C 2,C 1,H 5) 119.2420 0.357071 + 27. A(C 1,C 2,H 6) 119.3856 0.356787 + 28. A(C 1,C 2,C 3) 120.8490 0.436173 + 29. A(C 3,C 2,H 6) 119.7618 0.353880 + 30. A(C 2,C 3,C 8) 119.4933 0.403126 + 31. A(C 4,C 3,C 8) 121.4654 0.403809 + 32. A(C 2,C 3,C 4) 118.4314 0.433152 + 33. A(C 3,C 4,H 7) 119.6638 0.354530 + 34. A(H 7,C 4,C 18) 119.8842 0.356454 + 35. A(C 3,C 4,C 18) 120.4514 0.436399 + 36. A(C 3,C 8,C 9) 122.7593 0.425682 + 37. A(C 3,C 8,H 11) 115.0055 0.330765 + 38. A(C 9,C 8,H 11) 120.9790 0.372279 + 39. A(H 10,C 9,H 12) 112.8136 0.293723 + 40. A(C 8,C 9,H 10) 124.7430 0.373168 + 41. A(C 8,C 9,H 12) 122.4421 0.373205 + 42. A(C 0,C 13,H 14) 113.9839 0.332083 + 43. A(C 0,C 13,C 15) 126.9868 0.426727 + 44. A(H 14,C 13,C 15) 119.0294 0.372036 + 45. A(C 13,C 15,H 16) 123.2162 0.372991 + 46. A(C 13,C 15,H 17) 121.3517 0.372818 + 47. A(H 16,C 15,H 17) 115.4321 0.293970 + 48. A(C 0,C 18,C 4) 121.2778 0.435685 + 49. A(C 0,C 18,H 19) 119.2886 0.353919 + 50. A(C 4,C 18,H 19) 119.4302 0.356388 + 51. D(C 2,C 1,C 0,C 13) -179.7234 0.025752 + 52. D(C 2,C 1,C 0,C 18) -0.7608 0.025752 + 53. D(H 5,C 1,C 0,C 13) -0.3570 0.025752 + 54. D(H 5,C 1,C 0,C 18) 178.6057 0.025752 + 55. D(C 3,C 2,C 1,H 5) 178.3483 0.028814 + 56. D(C 3,C 2,C 1,C 0) -2.2800 0.028814 + 57. D(H 6,C 2,C 1,H 5) -0.9644 0.028814 + 58. D(H 6,C 2,C 1,C 0) 178.4073 0.028814 + 59. D(C 4,C 3,C 2,H 6) -175.6915 0.026005 + 60. D(C 4,C 3,C 2,C 1) 4.9984 0.026005 + 61. D(C 8,C 3,C 2,H 6) -4.5114 0.026005 + 62. D(C 8,C 3,C 2,C 1) 176.1785 0.026005 + 63. D(H 7,C 4,C 3,C 2) 175.5449 0.026539 + 64. D(H 7,C 4,C 3,C 8) 4.5468 0.026539 + 65. D(C 18,C 4,C 3,C 2) -4.7230 0.026539 + 66. D(C 18,C 4,C 3,C 8) -175.7211 0.026539 + 67. D(C 9,C 8,C 3,C 2) 163.6364 0.011732 C + 68. D(C 9,C 8,C 3,C 4) -25.4591 0.011732 + 69. D(H 11,C 8,C 3,C 2) -29.0726 0.011732 + 70. D(H 11,C 8,C 3,C 4) 141.8319 0.011732 + 71. D(H 10,C 9,C 8,C 3) -6.1558 0.050639 + 72. D(H 10,C 9,C 8,H 11) -172.7086 0.050639 + 73. D(H 12,C 9,C 8,C 3) 173.3871 0.050639 + 74. D(H 12,C 9,C 8,H 11) 6.8342 0.050639 + 75. D(H 14,C 13,C 0,C 1) 179.2656 0.012208 + 76. D(H 14,C 13,C 0,C 18) 0.3137 0.012208 + 77. D(C 15,C 13,C 0,C 1) -0.7632 0.012208 + 78. D(C 15,C 13,C 0,C 18) -179.7151 0.012208 + 79. D(H 16,C 15,C 13,C 0) 0.0230 0.049850 + 80. D(H 16,C 15,C 13,H 14) 179.9929 0.049850 + 81. D(H 17,C 15,C 13,C 0) -179.9716 0.049850 + 82. D(H 17,C 15,C 13,H 14) -0.0017 0.049850 + 83. D(C 4,C 18,C 0,C 1) 1.0225 0.026033 + 84. D(H 19,C 18,C 4,C 3) -178.9018 0.028403 + 85. D(H 19,C 18,C 0,C 1) -178.3027 0.026033 + 86. D(H 19,C 18,C 0,C 13) 0.6969 0.026033 + 87. D(C 0,C 18,C 4,C 3) 1.7738 0.028403 + 88. D(C 4,C 18,C 0,C 13) -179.9778 0.026033 + 89. D(C 0,C 18,C 4,H 7) -178.4947 0.028403 + 90. D(H 19,C 18,C 4,H 7) 0.8297 0.028403 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.330605 -1.363152 -0.094626 + C -0.914555 -0.987072 0.419565 + C -1.271945 0.347588 0.498914 + C -0.376546 1.357147 0.110232 + C 0.838989 0.983061 -0.455702 + H -1.617848 -1.745706 0.752670 + H -2.253228 0.614379 0.877145 + H 1.513818 1.744624 -0.829131 + C -0.826177 2.792625 0.127100 + C 0.067606 3.865228 0.083055 + H 1.178989 3.769730 0.130598 + H -1.894289 2.943758 -0.042039 + H -0.264721 4.901210 -0.010655 + C 0.760893 -2.794360 -0.206570 + H 1.748886 -2.925746 -0.636846 + C 0.074527 -3.859498 0.156427 + H -0.914453 -3.807217 0.591646 + H 0.476231 -4.857031 0.033769 + C 1.192862 -0.354075 -0.539176 + H 2.150357 -0.625490 -0.966374 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.624753 -2.575984 -0.178816 + 1 C 6.0000 0 12.011 -1.728259 -1.865296 0.792863 + 2 C 6.0000 0 12.011 -2.403628 0.656845 0.942811 + 3 C 6.0000 0 12.011 -0.711568 2.564635 0.208308 + 4 C 6.0000 0 12.011 1.585459 1.857716 -0.861152 + 5 H 1.0000 0 1.008 -3.057289 -3.298906 1.422340 + 6 H 1.0000 0 1.008 -4.257984 1.161007 1.657563 + 7 H 1.0000 0 1.008 2.860702 3.296861 -1.566831 + 8 C 6.0000 0 12.011 -1.561249 5.277296 0.240184 + 9 C 6.0000 0 12.011 0.127757 7.304222 0.156950 + 10 H 1.0000 0 1.008 2.227967 7.123757 0.246795 + 11 H 1.0000 0 1.008 -3.579688 5.562897 -0.079443 + 12 H 1.0000 0 1.008 -0.500251 9.261944 -0.020135 + 13 C 6.0000 0 12.011 1.437879 -5.280576 -0.390360 + 14 H 1.0000 0 1.008 3.304916 -5.528859 -1.203465 + 15 C 6.0000 0 12.011 0.140835 -7.293395 0.295604 + 16 H 1.0000 0 1.008 -1.728065 -7.194597 1.118049 + 17 H 1.0000 0 1.008 0.899946 -9.178458 0.063814 + 18 C 6.0000 0 12.011 2.254182 -0.669105 -1.018894 + 19 H 1.0000 0 1.008 4.063586 -1.182005 -1.826183 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396257821517 0.00000000 0.00000000 + C 2 1 0 1.381873995215 120.88423834 0.00000000 + C 3 2 1 1.394999191430 120.99508035 0.00000000 + C 4 3 2 1.392387394883 118.27488065 359.56555192 + H 2 1 3 1.081405783770 120.00357320 180.09671093 + H 3 2 1 1.082680683248 119.55353418 179.92028407 + H 5 4 3 1.082343433528 119.60657968 180.23320648 + C 4 3 2 1.502178260474 120.11852495 182.30409983 + C 9 4 3 1.311597705351 124.48690444 130.90908611 + H 10 9 4 1.081546729428 122.25034423 2.54037413 + H 9 4 3 1.085318139025 115.58177591 315.20773108 + H 10 9 4 1.081390284741 121.83558676 182.11034104 + C 1 2 3 1.496533215172 122.90172810 180.17340256 + H 14 1 2 1.084427097850 114.14829201 179.79414928 + C 14 1 2 1.313517639541 126.90174124 359.76538918 + H 16 14 1 1.080377724566 123.13086720 0.02292130 + H 16 14 1 1.081111700722 121.27356146 180.02833383 + C 5 4 3 1.383705782628 120.69305165 0.71685989 + H 19 5 4 1.082641471127 119.49858475 179.52772491 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638544895013 0.00000000 0.00000000 + C 2 1 0 2.611363402543 120.88423834 0.00000000 + C 3 2 1 2.636166428844 120.99508035 0.00000000 + C 4 3 2 2.631230848652 118.27488065 359.56555192 + H 2 1 3 2.043560770964 120.00357320 180.09671093 + H 3 2 1 2.045969981825 119.55353418 179.92028407 + H 5 4 3 2.045332672217 119.60657968 180.23320648 + C 4 3 2 2.838705516626 120.11852495 182.30409983 + C 9 4 3 2.478560460993 124.48690444 130.90908611 + H 10 9 4 2.043827119657 122.25034423 2.54037413 + H 9 4 3 2.050954050935 115.58177591 315.20773108 + H 10 9 4 2.043531482043 121.83558676 182.11034104 + C 1 2 3 2.828037926992 122.90172810 180.17340256 + H 14 1 2 2.049270227140 114.14829201 179.79414928 + C 14 1 2 2.482188610808 126.90174124 359.76538918 + H 16 14 1 2.041618020618 123.13086720 0.02292130 + H 16 14 1 2.043005034542 121.27356146 180.02833383 + C 5 4 3 2.614824979089 120.69305165 0.71685989 + H 19 5 4 2.045895881655 119.49858475 179.52772491 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 449.8109084046 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.704e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.651255027791 Eh + Energy Change : -379.651255027791 Eh + MAX-DP : 0.045954008661 + RMS-DP : 0.002171175958 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.673346393054 Eh + Energy Change : -0.022091365263 Eh + MAX-DP : 0.044864857411 + RMS-DP : 0.002081161215 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.692821934191 Eh + Energy Change : -0.019475541137 Eh + MAX-DP : 0.125287536170 + RMS-DP : 0.005747977586 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.092793195258 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.773318922547 Eh + Energy Change : -0.080496988356 Eh + MAX-DP : 0.057216192750 + RMS-DP : 0.002512760809 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.036301561948 + DIIS coefficients: + -0.56044 1.56044 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.761098264872 Eh + Energy Change : 0.012220657674 Eh + MAX-DP : 0.014549417587 + RMS-DP : 0.000664442521 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.009896698310 + DIIS coefficients: + -0.03162 -0.26123 1.29285 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.759791879902 Eh + Energy Change : 0.001306384970 Eh + MAX-DP : 0.006252840462 + RMS-DP : 0.000307135672 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004241982400 + DIIS coefficients: + 0.02716 -0.02964 -0.61862 1.62110 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.761483047950 Eh + Energy Change : -0.001691168048 Eh + MAX-DP : 0.004116546273 + RMS-DP : 0.000174821942 + Orbital gradient : 0.001898960319 + Orbital Rotation : 0.001898960319 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.761986580553 Eh + Energy Change : -0.000503532602 Eh + MAX-DP : 0.000888947403 + RMS-DP : 0.000040361436 + Orbital gradient : 0.000299603171 + Orbital Rotation : 0.000382597131 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.761989290203 Eh + Energy Change : -0.000002709651 Eh + MAX-DP : 0.001038620785 + RMS-DP : 0.000044775582 + Orbital gradient : 0.000160383760 + Orbital Rotation : 0.000426487548 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.761990325434 Eh + Energy Change : -0.000001035231 Eh + MAX-DP : 0.000152600500 + RMS-DP : 0.000006428391 + Orbital gradient : 0.000030870886 + Orbital Rotation : 0.000049408211 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.761990346111 Eh + Energy Change : -0.000000020677 Eh + MAX-DP : 0.000052056101 + RMS-DP : 0.000002307024 + Orbital gradient : 0.000018180435 + Orbital Rotation : 0.000020554948 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.761990352034 Eh + Energy Change : -0.000000005923 Eh + MAX-DP : 0.000009950086 + RMS-DP : 0.000000651503 + Orbital gradient : 0.000002852471 + Orbital Rotation : 0.000006212910 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76199035 Eh -10333.84912 eV + +Components: +Nuclear Repulsion : 449.81090840 Eh 12239.97709 eV +Electronic Energy : -829.57289876 Eh -22573.82621 eV +One Electron Energy: -1407.78709347 Eh -38307.83435 eV +Two Electron Energy: 578.21419471 Eh 15734.00814 eV + +Virial components: +Potential Energy : -756.33652494 Eh -20580.96316 eV +Kinetic Energy : 376.57453459 Eh 10247.11404 eV +Virial Ratio : 2.00846434 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8870e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7795e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4001e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.2494e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0895e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039609 -300.4030 + 1 2.0000 -11.039533 -300.4010 + 2 2.0000 -11.031587 -300.1847 + 3 2.0000 -11.030407 -300.1526 + 4 2.0000 -11.028354 -300.0968 + 5 2.0000 -11.027947 -300.0857 + 6 2.0000 -11.027623 -300.0769 + 7 2.0000 -11.027256 -300.0669 + 8 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0.021272 0.022118 -0.004849 0.020282 + 8C 2s -0.092670 -0.313044 -0.164069 -0.156470 0.037482 -0.142002 + 8C 1pz -0.021250 -0.015579 0.029581 0.017396 -0.027249 -0.013333 + 8C 1px -0.293255 -0.602073 -0.323121 -0.370216 0.215398 -0.095934 + 8C 1py 0.540737 -0.177176 -0.561836 -0.117722 0.170727 0.221160 + 9C 1s 0.014677 -0.039849 -0.042094 -0.025411 0.016038 -0.000024 + 9C 2s -0.109555 0.285702 0.307149 0.187447 -0.123010 -0.003129 + 9C 1pz 0.019356 0.037970 0.005167 0.010225 0.003003 0.009208 + 9C 1px 0.424158 -0.153132 -0.415913 -0.097775 0.112841 0.095906 + 9C 1py -0.221515 -0.533062 -0.329086 -0.259720 0.137853 -0.039889 + 10H 1s -0.276111 -0.044426 0.165028 -0.023785 -0.031973 -0.077909 + 11H 1s -0.222824 -0.299197 -0.098173 -0.179471 0.106570 -0.040207 + 12H 1s 0.300494 0.231753 0.018010 0.083924 -0.021932 0.044063 + 13C 1s -0.002839 0.026935 0.015179 -0.078283 -0.035759 -0.008869 + 13C 2s 0.007682 -0.190848 -0.141742 0.632892 0.298760 0.042766 + 13C 1pz 0.023946 -0.200675 0.135201 0.247418 0.208881 -0.012931 + 13C 1px -0.083292 0.477189 -0.370399 -0.463970 -0.425966 -0.018499 + 13C 1py 0.208427 -0.180087 0.533334 -0.755022 -0.373976 0.392259 + 14H 1s 0.051906 -0.327971 0.373072 0.077832 0.186662 0.030778 + 15C 1s -0.014646 -0.018077 -0.013791 0.086026 0.047519 -0.013990 + 15C 2s 0.111394 0.139798 0.110197 -0.685494 -0.393648 0.125646 + 15C 1pz -0.068216 0.094135 -0.229449 0.250178 0.113301 -0.100560 + 15C 1px 0.166147 -0.270668 0.535344 -0.481908 -0.203778 0.218143 + 15C 1py -0.084274 0.460681 -0.144157 -0.663904 -0.411396 0.065682 + 16H 1s 0.067134 -0.285477 0.409631 -0.109002 -0.015776 0.136475 + 17H 1s -0.153582 0.351418 -0.305477 -0.044759 -0.065343 -0.059204 + 18C 1s 0.025238 -0.014002 0.010707 0.052282 0.020607 0.053556 + 18C 2s -0.190174 0.105816 -0.085301 -0.392489 -0.154285 -0.406102 + 18C 1pz 0.157359 0.098025 -0.024857 -0.026146 -0.159285 -0.235586 + 18C 1px -0.294056 -0.256444 0.034913 0.096117 0.260909 0.546705 + 18C 1py -0.504309 0.467392 0.310132 -0.186591 0.600584 -0.234811 + 19H 1s 0.205837 0.258442 0.029943 0.044476 -0.040703 -0.273723 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001623 + 1 C : -0.062264 + 2 C : -0.063944 + 3 C : 0.001552 + 4 C : -0.064469 + 5 H : 0.062483 + 6 H : 0.060872 + 7 H : 0.064448 + 8 C : -0.056055 + 9 C : -0.116128 + 10 H : 0.056202 + 11 H : 0.062488 + 12 H : 0.057436 + 13 C : -0.056577 + 14 H : 0.060118 + 15 C : -0.131616 + 16 H : 0.061577 + 17 H : 0.063807 + 18 C : -0.062410 + 19 H : 0.060859 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117838 s : 3.117838 + pz : 0.986911 p : 2.880539 + px : 0.957884 + py : 0.935745 + 1 C s : 3.126956 s : 3.126956 + pz : 0.995234 p : 2.935308 + px : 0.970314 + py : 0.969761 + 2 C s : 3.128885 s : 3.128885 + pz : 1.003121 p : 2.935060 + px : 0.977397 + py : 0.954542 + 3 C s : 3.120934 s : 3.120934 + pz : 0.983120 p : 2.877514 + px : 0.957987 + py : 0.936407 + 4 C s : 3.125886 s : 3.125886 + pz : 0.996445 p : 2.938583 + px : 0.972458 + py : 0.969680 + 5 H s : 0.937517 s : 0.937517 + 6 H s : 0.939128 s : 0.939128 + 7 H s : 0.935552 s : 0.935552 + 8 C s : 3.160185 s : 3.160185 + pz : 0.997964 p : 2.895870 + px : 0.968850 + py : 0.929056 + 9 C s : 3.173826 s : 3.173826 + pz : 0.999008 p : 2.942303 + px : 0.970318 + py : 0.972977 + 10 H s : 0.943798 s : 0.943798 + 11 H s : 0.937512 s : 0.937512 + 12 H s : 0.942564 s : 0.942564 + 13 C s : 3.134016 s : 3.134016 + pz : 0.991763 p : 2.922562 + px : 0.984978 + py : 0.945821 + 14 H s : 0.939882 s : 0.939882 + 15 C s : 3.142345 s : 3.142345 + pz : 1.008019 p : 2.989271 + px : 0.994846 + py : 0.986406 + 16 H s : 0.938423 s : 0.938423 + 17 H s : 0.936193 s : 0.936193 + 18 C s : 3.128323 s : 3.128323 + pz : 0.997158 p : 2.934087 + px : 0.980138 + py : 0.956791 + 19 H s : 0.939141 s : 0.939141 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.9992 B( 0-C , 2-C ) : -0.0590 B( 0-C , 4-C ) : -0.0577 +B( 0-C , 5-H ) : -0.0503 B( 0-C , 13-C ) : 0.8076 B( 0-C , 14-H ) : -0.0530 +B( 0-C , 18-C ) : 1.0072 B( 0-C , 19-H ) : -0.0522 B( 1-C , 2-C ) : 1.0315 +B( 1-C , 3-C ) : -0.0584 B( 1-C , 5-H ) : 0.7874 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0654 B( 2-C , 3-C ) : 0.9954 B( 2-C , 4-C ) : -0.0649 +B( 2-C , 5-H ) : -0.0523 B( 2-C , 6-H ) : 0.7882 B( 2-C , 8-C ) : -0.0567 +B( 3-C , 4-C ) : 1.0080 B( 3-C , 6-H ) : -0.0512 B( 3-C , 7-H ) : -0.0519 +B( 3-C , 8-C ) : 0.8005 B( 3-C , 11-H ) : -0.0509 B( 3-C , 18-C ) : -0.0601 +B( 4-C , 7-H ) : 0.7897 B( 4-C , 8-C ) : -0.0526 B( 4-C , 18-C ) : 1.0244 +B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0513 B( 8-C , 9-C ) : 1.1417 +B( 8-C , 11-H ) : 0.7773 B( 9-C , 10-H ) : 0.7668 B( 9-C , 12-H ) : 0.7757 +B( 10-H , 12-H ) : -0.0518 B( 13-C , 14-H ) : 0.7848 B( 13-C , 15-C ) : 1.2037 +B( 13-C , 17-H ) : -0.0508 B( 13-C , 18-C ) : -0.0585 B( 14-H , 15-C ) : -0.0584 +B( 15-C , 16-H ) : 0.7839 B( 15-C , 17-H ) : 0.7879 B( 18-C , 19-H ) : 0.7887 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008463 + 1 C : -0.033028 + 2 C : -0.035258 + 3 C : 0.009692 + 4 C : -0.035619 + 5 H : 0.031186 + 6 H : 0.029270 + 7 H : 0.032547 + 8 C : -0.024523 + 9 C : -0.061124 + 10 H : 0.028606 + 11 H : 0.030779 + 12 H : 0.027747 + 13 C : -0.022731 + 14 H : 0.028428 + 15 C : -0.075761 + 16 H : 0.032208 + 17 H : 0.033323 + 18 C : -0.033436 + 19 H : 0.029232 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.014094 s : 3.014094 + pz : 0.994778 p : 2.977443 + px : 1.001393 + py : 0.981272 + 1 C s : 3.009252 s : 3.009252 + pz : 1.001827 p : 3.023776 + px : 1.008100 + py : 1.013849 + 2 C s : 3.011339 s : 3.011339 + pz : 1.007847 p : 3.023919 + px : 1.006756 + py : 1.009316 + 3 C s : 3.016451 s : 3.016451 + pz : 0.990292 p : 2.973858 + px : 1.001940 + py : 0.981626 + 4 C s : 3.008006 s : 3.008006 + pz : 1.005106 p : 3.027613 + px : 1.009080 + py : 1.013427 + 5 H s : 0.968814 s : 0.968814 + 6 H s : 0.970730 s : 0.970730 + 7 H s : 0.967453 s : 0.967453 + 8 C s : 3.043804 s : 3.043804 + pz : 0.998022 p : 2.980719 + px : 1.002847 + py : 0.979850 + 9 C s : 3.045038 s : 3.045038 + pz : 1.000194 p : 3.016085 + px : 1.004658 + py : 1.011233 + 10 H s : 0.971394 s : 0.971394 + 11 H s : 0.969221 s : 0.969221 + 12 H s : 0.972253 s : 0.972253 + 13 C s : 3.015431 s : 3.015431 + pz : 0.997196 p : 3.007300 + px : 1.012807 + py : 0.997297 + 14 H s : 0.971572 s : 0.971572 + 15 C s : 3.009546 s : 3.009546 + pz : 1.014760 p : 3.066215 + px : 1.022691 + py : 1.028764 + 16 H s : 0.967792 s : 0.967792 + 17 H s : 0.966677 s : 0.966677 + 18 C s : 3.010657 s : 3.010657 + pz : 1.003670 p : 3.022778 + px : 1.008111 + py : 1.010998 + 19 H s : 0.970768 s : 0.970768 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3933 B( 0-C , 3-C ) : 0.1060 B( 0-C , 13-C ) : 1.0481 +B( 0-C , 18-C ) : 1.4066 B( 1-C , 2-C ) : 1.4746 B( 1-C , 4-C ) : 0.1046 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.3890 B( 2-C , 6-H ) : 0.9793 +B( 2-C , 18-C ) : 0.1072 B( 3-C , 4-C ) : 1.4112 B( 3-C , 8-C ) : 1.0486 +B( 4-C , 7-H ) : 0.9771 B( 4-C , 18-C ) : 1.4548 B( 8-C , 9-C ) : 1.9452 +B( 8-C , 11-H ) : 0.9785 B( 9-C , 10-H ) : 0.9851 B( 9-C , 12-H ) : 0.9877 +B( 13-C , 14-H ) : 0.9761 B( 13-C , 15-C ) : 1.9506 B( 15-C , 16-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9842 B( 18-C , 19-H ) : 0.9786 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03961 -11.03953 -11.03159 -11.03041 -11.02835 -11.02795 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 32.5 67.3 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 94.9 2.5 + 2 C s 0.0 0.0 0.0 0.0 2.7 0.2 + 3 C s 67.3 32.5 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 1.1 41.8 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.2 55.4 + + 6 7 8 9 10 11 + -11.02762 -11.02726 -11.01795 -11.01693 -1.10313 -1.02373 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.7 11.9 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.0 2.4 0.0 0.0 12.1 1.6 + 1 C pz 0.0 0.0 0.0 0.0 0.2 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.8 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 1.1 + 2 C s 0.0 97.0 0.0 0.0 11.9 2.4 + 2 C pz 0.0 0.0 0.0 0.0 0.2 0.1 + 2 C px 0.0 0.0 0.0 0.0 1.3 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.0 12.9 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.2 + 4 C s 56.8 0.1 0.0 0.0 12.2 3.4 + 4 C pz 0.0 0.0 0.0 0.0 0.2 0.2 + 4 C px 0.0 0.0 0.0 0.0 0.7 1.0 + 4 C py 0.0 0.0 0.0 0.0 0.7 0.6 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.7 + 8 C s 0.0 0.0 0.0 0.0 2.4 9.5 + 8 C px 0.0 0.0 0.0 0.0 0.1 0.3 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.2 + 9 C s 0.0 0.0 99.9 0.0 0.5 3.8 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.2 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.6 +10 H s 0.0 0.0 0.0 0.0 0.1 0.6 +11 H s 0.0 0.0 0.0 0.0 0.3 1.5 +12 H s 0.0 0.0 0.0 0.0 0.0 0.5 +13 C s 0.0 0.0 0.0 0.1 3.1 18.9 +13 C pz 0.0 0.0 0.0 0.0 0.0 0.1 +13 C px 0.0 0.0 0.0 0.0 0.1 0.6 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 3.0 +15 C s 0.0 0.0 0.0 99.8 0.8 10.9 +15 C pz 0.0 0.0 0.0 0.0 0.0 0.1 +15 C px 0.0 0.0 0.0 0.0 0.0 0.4 +15 C py 0.0 0.0 0.0 0.0 0.2 1.6 +16 H s 0.0 0.0 0.0 0.0 0.1 1.7 +17 H s 0.0 0.0 0.0 0.0 0.1 1.5 +18 C s 43.0 0.3 0.0 0.0 12.3 1.0 +18 C pz 0.0 0.0 0.0 0.0 0.2 0.0 +18 C px 0.0 0.0 0.0 0.0 1.3 0.1 +18 C py 0.0 0.0 0.0 0.0 0.0 2.1 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97338 -0.95874 -0.91061 -0.80217 -0.76958 -0.73217 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.7 0.1 9.4 4.1 2.2 0.0 + 0 C pz 0.0 1.0 0.0 0.6 1.5 0.0 + 0 C px 0.1 4.7 0.1 3.6 6.8 0.7 + 0 C py 3.3 0.4 0.5 1.1 1.7 3.8 + 1 C s 2.9 15.6 3.4 5.4 3.0 0.6 + 1 C pz 0.0 0.1 0.2 0.2 0.3 0.0 + 1 C px 0.1 0.6 1.1 1.2 2.3 0.2 + 1 C py 0.3 1.4 0.9 0.0 6.7 0.8 + 2 C s 0.7 18.2 2.5 0.0 10.1 1.4 + 2 C pz 0.0 0.0 0.1 0.1 0.3 0.0 + 2 C px 0.0 0.0 0.2 0.1 1.6 0.0 + 2 C py 1.3 1.3 2.0 7.2 0.3 0.0 + 3 C s 2.0 0.1 7.2 4.6 2.0 0.1 + 3 C pz 0.0 0.9 0.0 0.4 1.5 0.0 + 3 C px 0.1 4.7 0.2 3.7 6.5 1.2 + 3 C py 3.2 0.4 2.0 0.8 1.7 3.6 + 4 C s 0.4 14.9 5.2 5.2 2.8 0.8 + 4 C pz 0.0 0.1 0.1 0.2 0.3 0.1 + 4 C px 0.2 0.5 0.8 1.4 2.1 0.4 + 4 C py 1.4 1.3 0.4 0.1 6.4 1.3 + 5 H s 0.3 3.3 0.7 3.1 1.8 0.6 + 6 H s 0.0 3.9 0.5 0.1 7.0 0.3 + 7 H s 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7.5 0.1 0.7 0.2 0.1 1.2 + 9 C py 2.9 0.5 1.1 0.0 4.8 0.0 +10 H s 17.1 0.1 12.4 0.5 0.7 0.0 +11 H s 12.2 1.2 0.9 0.0 8.4 5.7 +12 H s 0.6 3.6 12.7 0.2 7.7 1.3 +13 C s 2.2 6.7 0.9 1.1 6.1 0.5 +13 C pz 0.4 0.0 0.2 0.1 0.4 0.0 +13 C px 2.7 0.0 1.0 0.3 1.8 0.1 +13 C py 0.0 4.3 0.0 2.6 0.4 0.8 +14 H s 7.6 1.6 2.7 0.8 7.6 0.4 +15 C s 0.2 1.3 1.1 16.3 0.7 1.7 +15 C pz 0.5 0.0 0.0 1.0 0.0 0.1 +15 C px 2.7 0.1 0.2 4.6 0.3 0.3 +15 C py 0.9 0.6 1.3 0.7 3.3 0.1 +16 H s 3.9 0.0 0.0 18.1 0.1 1.6 +17 H s 1.4 2.7 3.0 4.6 4.4 0.5 +18 C s 1.2 0.1 6.6 0.5 0.4 2.2 +18 C pz 0.0 0.3 0.5 0.3 0.4 0.1 +18 C px 0.1 0.6 1.5 1.1 3.2 0.1 +18 C py 0.5 2.8 0.0 0.4 2.7 0.1 +19 H s 0.7 0.4 8.4 2.8 6.7 1.5 + + 48 49 50 51 52 53 + 0.72226 0.76109 0.81934 0.84653 0.87061 0.89649 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.2 0.6 5.6 0.1 0.0 0.1 + 0 C pz 0.0 0.6 0.0 1.1 0.4 0.8 + 0 C px 0.1 2.8 1.0 5.4 1.7 4.3 + 0 C py 0.1 0.2 9.8 0.7 0.1 0.4 + 1 C s 6.9 8.9 1.5 1.2 0.2 8.4 + 1 C pz 0.0 0.1 0.7 0.0 1.4 0.1 + 1 C px 0.2 0.7 3.4 0.3 7.2 0.1 + 1 C py 2.9 0.4 0.0 6.3 1.9 4.8 + 2 C s 0.3 11.3 0.8 6.3 0.7 0.5 + 2 C pz 0.0 0.0 0.8 0.0 1.2 0.0 + 2 C px 0.4 0.2 5.4 0.0 8.1 0.0 + 2 C py 0.2 0.2 0.9 0.2 0.0 12.2 + 3 C s 1.6 0.8 7.7 0.1 0.1 0.2 + 3 C pz 0.2 0.6 0.0 2.5 0.1 0.1 + 3 C px 0.0 3.4 0.6 6.7 0.2 0.5 + 3 C py 0.2 0.4 7.9 0.1 0.2 3.7 + 4 C s 0.1 9.7 3.0 1.8 0.3 5.0 + 4 C pz 0.4 0.1 0.7 0.3 0.7 0.8 + 4 C px 2.2 0.7 2.6 2.9 2.6 3.6 + 4 C py 0.0 0.9 0.1 4.3 8.5 0.0 + 5 H s 6.5 4.0 0.2 2.1 7.0 0.0 + 6 H s 0.7 1.9 1.5 1.2 7.5 0.1 + 7 H s 1.5 3.2 0.1 0.6 5.2 5.0 + 8 C s 0.6 1.1 4.6 1.1 2.5 1.2 + 8 C pz 0.1 0.0 0.1 0.3 0.0 0.1 + 8 C px 0.2 0.0 1.3 7.1 0.6 1.6 + 8 C py 0.5 0.0 0.7 0.7 4.4 6.0 + 9 C s 0.5 1.4 0.3 0.2 1.2 0.2 + 9 C pz 0.0 0.0 0.0 0.2 0.0 0.0 + 9 C px 0.2 0.4 7.3 0.1 4.0 8.4 + 9 C py 0.0 4.4 0.8 13.3 2.7 0.0 +10 H s 0.7 1.1 3.3 0.1 0.5 4.3 +11 H s 0.6 0.2 3.8 2.4 0.2 2.8 +12 H s 0.1 4.4 2.8 5.8 0.0 1.0 +13 C s 9.9 0.7 3.5 0.2 0.9 6.7 +13 C pz 0.2 0.0 0.1 0.4 0.3 0.0 +13 C px 0.7 0.0 0.5 1.8 1.2 0.2 +13 C py 0.1 0.1 0.0 0.0 0.3 0.7 +14 H s 7.0 0.0 1.8 1.1 0.2 2.6 +15 C s 11.4 3.8 0.2 0.0 1.2 0.5 +15 C pz 0.1 0.1 0.4 0.0 0.0 0.7 +15 C px 0.2 0.2 2.3 0.4 0.4 3.2 +15 C py 0.5 5.1 0.3 5.4 3.9 1.0 +16 H s 6.5 2.7 1.0 0.3 1.7 1.3 +17 H s 5.7 6.7 1.5 3.5 1.2 0.1 +18 C s 8.9 12.3 0.1 8.2 0.9 0.2 +18 C pz 0.0 0.0 1.0 0.0 1.6 0.1 +18 C px 0.0 0.0 4.6 0.1 8.6 0.2 +18 C py 2.6 0.7 2.0 0.5 1.4 6.2 +19 H s 3.9 2.6 1.7 3.0 4.8 0.1 + + 54 55 56 57 58 59 + 0.92757 0.94543 0.97958 1.04039 1.13233 1.15631 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.7 0.9 1.0 0.5 0.2 1.9 + 0 C pz 0.0 0.2 0.5 0.2 2.8 0.2 + 0 C px 0.2 1.2 1.5 1.0 13.4 2.3 + 0 C py 0.5 1.9 7.4 0.1 1.6 11.0 + 1 C s 0.6 0.6 0.6 1.0 0.0 3.1 + 1 C pz 1.4 0.0 0.0 0.0 0.7 1.3 + 1 C px 8.7 0.1 0.0 0.1 5.2 6.0 + 1 C py 3.0 5.0 4.3 0.4 6.4 4.3 + 2 C s 1.3 2.3 1.4 0.9 0.1 2.5 + 2 C pz 0.2 0.8 0.0 0.2 0.1 1.3 + 2 C px 0.4 4.9 0.2 0.9 0.2 8.6 + 2 C py 7.6 2.0 0.1 5.9 9.6 0.4 + 3 C s 10.4 0.3 0.1 0.1 0.1 2.3 + 3 C pz 0.0 0.0 0.4 1.3 1.8 0.0 + 3 C px 0.1 0.2 5.3 8.0 10.3 0.5 + 3 C py 2.6 2.7 2.9 2.9 0.1 10.3 + 4 C s 0.6 1.5 2.5 0.1 0.1 2.9 + 4 C pz 0.4 0.0 1.0 0.2 1.5 1.1 + 4 C px 3.6 0.4 2.5 1.1 6.8 3.5 + 4 C py 4.4 3.4 0.8 6.5 3.0 5.7 + 5 H s 1.1 0.3 1.9 0.0 0.0 2.2 + 6 H s 0.2 1.6 0.5 0.0 0.0 2.0 + 7 H s 0.0 0.0 0.7 0.6 0.2 1.9 + 8 C s 0.2 1.9 0.4 0.4 0.0 0.4 + 8 C px 2.8 11.4 3.0 4.0 1.2 0.3 + 8 C py 9.3 0.8 10.0 0.3 0.8 1.6 + 9 C s 0.2 1.5 1.8 0.6 0.3 0.0 + 9 C px 6.0 0.7 5.4 0.3 0.4 0.3 + 9 C py 1.6 8.9 3.3 2.0 0.5 0.0 +10 H s 2.4 0.0 0.9 0.0 0.0 0.2 +11 H s 1.5 2.9 0.3 0.9 0.3 0.1 +12 H s 2.6 1.7 0.0 0.2 0.0 0.0 +13 C s 0.0 0.7 0.3 5.9 1.2 0.1 +13 C pz 0.0 1.2 0.6 1.6 1.1 0.0 +13 C px 0.2 7.1 4.4 5.6 4.6 0.0 +13 C py 1.1 1.2 8.7 14.7 3.2 4.5 +14 H s 0.1 3.3 3.8 0.3 1.0 0.0 +15 C s 0.2 0.3 0.2 7.1 2.3 0.3 +15 C pz 0.1 0.3 1.6 1.6 0.3 0.3 +15 C px 0.9 2.4 8.5 6.1 1.0 1.3 +15 C py 0.2 6.4 0.7 11.5 4.2 0.1 +16 H s 0.2 2.3 4.7 0.5 0.0 0.5 +17 H s 0.6 3.7 2.5 0.1 0.2 0.1 +18 C s 0.8 0.2 0.2 2.6 0.4 2.3 +18 C pz 0.7 0.3 0.0 0.0 0.7 1.4 +18 C px 2.5 2.1 0.1 0.3 1.8 7.5 +18 C py 7.4 6.5 2.9 1.1 10.2 1.4 +19 H s 1.1 2.0 0.0 0.0 0.1 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9984 6.0000 0.0016 3.9794 3.9794 -0.0000 + 1 C 6.0623 6.0000 -0.0623 3.9784 3.9784 -0.0000 + 2 C 6.0639 6.0000 -0.0639 3.9775 3.9775 0.0000 + 3 C 5.9984 6.0000 0.0016 3.9785 3.9785 -0.0000 + 4 C 6.0645 6.0000 -0.0645 3.9782 3.9782 0.0000 + 5 H 0.9375 1.0000 0.0625 0.9961 0.9961 0.0000 + 6 H 0.9391 1.0000 0.0609 0.9963 0.9963 0.0000 + 7 H 0.9356 1.0000 0.0644 0.9958 0.9958 -0.0000 + 8 C 6.0561 6.0000 -0.0561 3.9647 3.9647 -0.0000 + 9 C 6.1161 6.0000 -0.1161 3.9640 3.9640 0.0000 + 10 H 0.9438 1.0000 0.0562 0.9968 0.9968 0.0000 + 11 H 0.9375 1.0000 0.0625 0.9961 0.9961 0.0000 + 12 H 0.9426 1.0000 0.0574 0.9967 0.9967 0.0000 + 13 C 6.0566 6.0000 -0.0566 3.9758 3.9758 -0.0000 + 14 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 15 C 6.1316 6.0000 -0.1316 3.9748 3.9748 -0.0000 + 16 H 0.9384 1.0000 0.0616 0.9962 0.9962 -0.0000 + 17 H 0.9362 1.0000 0.0638 0.9959 0.9959 -0.0000 + 18 C 6.0624 6.0000 -0.0624 3.9779 3.9779 0.0000 + 19 H 0.9391 1.0000 0.0609 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3841 B( 0-C , 3-C ) : 0.1062 B( 0-C , 13-C ) : 1.0341 +B( 0-C , 18-C ) : 1.3973 B( 1-C , 2-C ) : 1.4653 B( 1-C , 4-C ) : 0.1044 +B( 1-C , 5-H ) : 0.9689 B( 2-C , 3-C ) : 1.3792 B( 2-C , 6-H ) : 0.9708 +B( 2-C , 18-C ) : 0.1069 B( 3-C , 4-C ) : 1.4024 B( 3-C , 8-C ) : 1.0324 +B( 4-C , 7-H ) : 0.9690 B( 4-C , 18-C ) : 1.4456 B( 8-C , 9-C ) : 1.9292 +B( 8-C , 11-H ) : 0.9676 B( 9-C , 10-H ) : 0.9745 B( 9-C , 12-H ) : 0.9768 +B( 13-C , 14-H ) : 0.9680 B( 13-C , 15-C ) : 1.9425 B( 15-C , 16-H ) : 0.9741 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.351 sec +Sum of individual times .... 7.165 sec ( 97.5%) + +Fock matrix formation .... 7.148 sec ( 97.2%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.761990352423 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001817928 -0.001434043 0.000742500 + 2 C : 0.002038829 -0.001284034 -0.000248663 + 3 C : -0.007149063 0.000262652 -0.002651426 + 4 C : 0.017833553 -0.002643304 0.007668806 + 5 C : -0.004611910 0.003787337 -0.006196645 + 6 H : -0.003077042 -0.003410364 0.001937736 + 7 H : -0.002581993 -0.000563572 -0.000071358 + 8 H : 0.000675099 0.002674075 -0.000921014 + 9 C : -0.078801034 -0.073944052 0.020091407 + 10 C : 0.045759732 0.066116901 -0.004271393 + 11 H : 0.030696556 0.005521394 -0.002203046 + 12 H : -0.005814529 -0.004395765 -0.011210084 + 13 H : 0.003505063 0.009496396 -0.001532009 + 14 C : 0.002623582 0.003470876 -0.001372662 + 15 H : 0.000952004 0.000436761 -0.000456105 + 16 C : -0.002818311 -0.004710679 0.001474731 + 17 H : -0.001172953 -0.000368439 0.000494508 + 18 H : 0.000016628 -0.001194131 0.000073185 + 19 C : 0.003296378 0.001952881 -0.001462245 + 20 H : 0.000447341 0.000229111 0.000113777 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1430688378 +RMS gradient ... 0.0184701075 +MAX gradient ... 0.0788010343 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.761990352 Eh +Current gradient norm .... 0.143068838 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.947562246 +Lowest eigenvalues of augmented Hessian: + -0.027928399 0.012025028 0.019631686 0.020984710 0.021870852 +Length of the computed step .... 0.337256218 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.027928 + iter: 1 x= -0.035265 g= 3.235883 f(x)= 0.023742 + iter: 2 x= -0.037388 g= 2.119569 f(x)= 0.004500 + iter: 3 x= -0.037515 g= 1.899166 f(x)= 0.000240 + iter: 4 x= -0.037515 g= 1.887091 f(x)= 0.000001 + iter: 5 x= -0.037515 g= 1.887052 f(x)= 0.000000 + iter: 6 x= -0.037515 g= 1.887052 f(x)= -0.000000 +The output lambda is .... -0.037515 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0578786966 RMS(Int)= 0.0315654202 + Iter 1: RMS(Cart)= 0.0024572347 RMS(Int)= 0.0014714665 + Iter 2: RMS(Cart)= 0.0001775750 RMS(Int)= 0.0001615312 + Iter 3: RMS(Cart)= 0.0000243882 RMS(Int)= 0.0000147544 + Iter 4: RMS(Cart)= 0.0000022876 RMS(Int)= 0.0000017313 + Iter 5: RMS(Cart)= 0.0000001736 RMS(Int)= 0.0000001465 + Iter 6: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000158 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001212171 RMS(Int)= 0.0003099446 + Iter 1: RMS(Cart)= 0.0000632919 RMS(Int)= 0.0001618348 + Iter 2: RMS(Cart)= 0.0000330473 RMS(Int)= 0.0000845009 + Iter 3: RMS(Cart)= 0.0000172554 RMS(Int)= 0.0000441217 + Iter 4: RMS(Cart)= 0.0000090098 RMS(Int)= 0.0000230379 + Iter 5: RMS(Cart)= 0.0000047044 RMS(Int)= 0.0000120291 + Iter 6: RMS(Cart)= 0.0000024564 RMS(Int)= 0.0000062810 + Iter 7: RMS(Cart)= 0.0000012826 RMS(Int)= 0.0000032796 + Iter 8: RMS(Cart)= 0.0000006697 RMS(Int)= 0.0000017124 + Iter 9: RMS(Cart)= 0.0000003497 RMS(Int)= 0.0000008941 + Iter 10: RMS(Cart)= 0.0000001826 RMS(Int)= 0.0000004669 + Iter 11: RMS(Cart)= 0.0000000953 RMS(Int)= 0.0000002438 + Iter 12: RMS(Cart)= 0.0000000498 RMS(Int)= 0.0000001273 + Iter 13: RMS(Cart)= 0.0000000260 RMS(Int)= 0.0000000665 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0128178863 0.0001000000 NO + MAX gradient 0.1137151506 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1758324889 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0930 Max(Angles) 1.70 + Max(Dihed) 7.78 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3987 0.002154 -0.0018 1.3968 + 2. B(C 2,C 1) 1.3840 0.003784 -0.0030 1.3809 + 3. B(C 3,C 2) 1.4043 0.007648 -0.0064 1.3979 + 4. B(C 4,C 3) 1.3920 -0.002523 0.0021 1.3941 + 5. B(H 5,C 1) 1.0868 0.004966 -0.0065 1.0802 + 6. B(H 6,C 2) 1.0850 0.002172 -0.0028 1.0821 + 7. B(H 7,C 4) 1.0839 0.002616 -0.0034 1.0805 + 8. B(C 8,C 3) 1.5043 0.004068 -0.0048 1.4995 + 9. B(C 9,C 8) 1.3969 0.113715 -0.0930 1.3038 + 10. B(H 10,C 9) 1.1165 0.029990 -0.0436 1.0729 + 11. B(H 11,C 8) 1.0919 0.006816 -0.0091 1.0828 + 12. B(H 12,C 9) 1.0920 0.008074 -0.0108 1.0812 + 13. B(C 13,C 0) 1.4987 0.002129 -0.0025 1.4962 + 14. B(H 14,C 13) 1.0856 0.000994 -0.0013 1.0843 + 15. B(C 15,C 13) 1.3181 0.007702 -0.0048 1.3133 + 16. B(H 16,C 15) 1.0818 0.001253 -0.0016 1.0801 + 17. B(H 17,C 15) 1.0824 0.001098 -0.0014 1.0809 + 18. B(C 18,C 0) 1.3998 0.006943 -0.0057 1.3940 + 19. B(C 18,C 4) 1.3857 0.002356 -0.0018 1.3839 + 20. B(H 19,C 18) 1.0830 0.000293 -0.0004 1.0827 + 21. A(C 13,C 0,C 18) 119.20 0.000447 -0.06 119.14 + 22. A(C 1,C 0,C 18) 118.12 0.001028 -0.14 117.98 + 23. A(C 1,C 0,C 13) 122.67 -0.001481 0.20 122.87 + 24. A(C 0,C 1,C 2) 120.68 -0.001310 0.15 120.83 + 25. A(C 0,C 1,H 5) 120.07 0.000700 -0.08 119.99 + 26. A(C 2,C 1,H 5) 119.24 0.000608 -0.07 119.17 + 27. A(C 1,C 2,H 6) 119.39 -0.000150 0.04 119.43 + 28. A(C 1,C 2,C 3) 120.85 -0.001934 0.25 121.10 + 29. A(C 3,C 2,H 6) 119.76 0.002082 -0.29 119.47 + 30. A(C 2,C 3,C 8) 119.49 0.000990 -0.05 119.45 + 31. A(C 4,C 3,C 8) 121.47 -0.005003 0.74 122.21 + 32. A(C 2,C 3,C 4) 118.43 0.003452 -0.36 118.07 + 33. A(C 3,C 4,H 7) 119.66 -0.000412 0.06 119.73 + 34. A(H 7,C 4,C 18) 119.88 0.002066 -0.30 119.58 + 35. A(C 3,C 4,C 18) 120.45 -0.001656 0.24 120.69 + 36. A(C 3,C 8,C 9) 122.76 -0.010546 1.68 124.44 + 37. A(C 3,C 8,H 11) 115.01 -0.000556 0.50 115.51 + 38. A(C 9,C 8,H 11) 120.98 0.009367 -1.08 119.90 + 39. A(H 10,C 9,H 12) 112.81 -0.010158 1.70 114.51 + 40. A(C 8,C 9,H 10) 124.74 0.007454 -1.20 123.54 + 41. A(C 8,C 9,H 12) 122.44 0.002684 -0.48 121.96 + 42. A(C 0,C 13,H 14) 113.98 -0.000804 0.12 114.10 + 43. A(C 0,C 13,C 15) 126.99 0.000454 -0.06 126.92 + 44. A(H 14,C 13,C 15) 119.03 0.000350 -0.06 118.97 + 45. A(C 13,C 15,H 16) 123.22 0.000260 -0.04 123.17 + 46. A(C 13,C 15,H 17) 121.35 0.000355 -0.06 121.30 + 47. A(H 16,C 15,H 17) 115.43 -0.000615 0.10 115.53 + 48. A(C 0,C 18,C 4) 121.28 0.000233 -0.02 121.26 + 49. A(C 0,C 18,H 19) 119.29 0.000182 -0.04 119.25 + 50. A(C 4,C 18,H 19) 119.43 -0.000415 0.05 119.48 + 51. D(C 2,C 1,C 0,C 13) -179.72 0.000156 -0.10 -179.82 + 52. D(C 2,C 1,C 0,C 18) -0.76 -0.000217 0.18 -0.58 + 53. D(H 5,C 1,C 0,C 13) -0.36 -0.000133 0.06 -0.29 + 54. D(H 5,C 1,C 0,C 18) 178.61 -0.000507 0.34 178.95 + 55. D(C 3,C 2,C 1,H 5) 178.35 -0.000806 0.61 178.96 + 56. D(C 3,C 2,C 1,C 0) -2.28 -0.001092 0.77 -1.51 + 57. D(H 6,C 2,C 1,H 5) -0.96 -0.000618 0.46 -0.50 + 58. D(H 6,C 2,C 1,C 0) 178.41 -0.000905 0.62 179.03 + 59. D(C 4,C 3,C 2,H 6) -175.69 0.002400 -1.50 -177.19 + 60. D(C 4,C 3,C 2,C 1) 5.00 0.002604 -1.65 3.35 + 61. D(C 8,C 3,C 2,H 6) -4.51 -0.002078 0.94 -3.57 + 62. D(C 8,C 3,C 2,C 1) 176.18 -0.001874 0.79 176.97 + 63. D(H 7,C 4,C 3,C 2) 175.54 -0.001952 1.23 176.78 + 64. D(H 7,C 4,C 3,C 8) 4.55 0.002047 -1.18 3.37 + 65. D(C 18,C 4,C 3,C 2) -4.72 -0.002416 1.55 -3.17 + 66. D(C 18,C 4,C 3,C 8) -175.72 0.001583 -0.86 -176.58 + 67. D(C 9,C 8,C 3,C 2) 163.64 0.004775 -0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -25.46 0.000943 2.41 -23.05 + 69. D(H 11,C 8,C 3,C 2) -29.07 -0.002548 5.37 -23.70 + 70. D(H 11,C 8,C 3,C 4) 141.83 -0.006380 7.78 149.62 + 71. D(H 10,C 9,C 8,C 3) -6.16 -0.002082 0.68 -5.47 + 72. D(H 10,C 9,C 8,H 11) -172.71 0.007088 -5.23 -177.94 + 73. D(H 12,C 9,C 8,C 3) 173.39 -0.005382 3.68 177.07 + 74. D(H 12,C 9,C 8,H 11) 6.83 0.003789 -2.23 4.60 + 75. D(H 14,C 13,C 0,C 1) 179.27 -0.000155 0.10 179.36 + 76. D(H 14,C 13,C 0,C 18) 0.31 0.000217 -0.18 0.13 + 77. D(C 15,C 13,C 0,C 1) -0.76 -0.000126 0.07 -0.69 + 78. D(C 15,C 13,C 0,C 18) -179.72 0.000246 -0.20 -179.92 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000020 -0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.99 0.000051 -0.04 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000004 0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.00 0.000027 -0.02 -0.02 + 83. D(C 4,C 18,C 0,C 1) 1.02 0.000430 -0.27 0.75 + 84. D(H 19,C 18,C 4,C 3) -178.90 0.000822 -0.57 -179.47 + 85. D(H 19,C 18,C 0,C 1) -178.30 0.000508 -0.31 -178.62 + 86. D(H 19,C 18,C 0,C 13) 0.70 0.000126 -0.04 0.65 + 87. D(C 0,C 18,C 4,C 3) 1.77 0.000896 -0.61 1.17 + 88. D(C 4,C 18,C 0,C 13) -179.98 0.000049 -0.00 -179.98 + 89. D(C 0,C 18,C 4,H 7) -178.49 0.000424 -0.29 -178.78 + 90. D(H 19,C 18,C 4,H 7) 0.83 0.000350 -0.25 0.58 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.338072 -1.358226 -0.098914 + C -0.904169 -0.966186 0.405264 + C -1.248861 0.369024 0.478601 + C -0.355719 1.368145 0.080942 + C 0.868155 0.976218 -0.459573 + H -1.612084 -1.711774 0.736760 + H -2.223443 0.646439 0.858366 + H 1.557112 1.724525 -0.824008 + C -0.793115 2.802150 0.111427 + C 0.019572 3.820548 0.062547 + H 1.088272 3.727266 0.081200 + H -1.862322 2.963492 0.054470 + H -0.341063 4.839557 0.039823 + C 0.756909 -2.790868 -0.202636 + H 1.745538 -2.933727 -0.624427 + C 0.060958 -3.844473 0.158411 + H -0.928949 -3.780821 0.585908 + H 0.454885 -4.844347 0.042347 + C 1.210534 -0.362504 -0.535519 + H 2.169718 -0.644439 -0.950989 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.638864 -2.566675 -0.186921 + 1 C 6.0000 0 12.011 -1.708631 -1.825827 0.765838 + 2 C 6.0000 0 12.011 -2.360005 0.697354 0.904425 + 3 C 6.0000 0 12.011 -0.672211 2.585420 0.152959 + 4 C 6.0000 0 12.011 1.640576 1.844784 -0.868466 + 5 H 1.0000 0 1.008 -3.046397 -3.234785 1.392275 + 6 H 1.0000 0 1.008 -4.201699 1.221594 1.622076 + 7 H 1.0000 0 1.008 2.942515 3.258880 -1.557150 + 8 C 6.0000 0 12.011 -1.498770 5.295297 0.210567 + 9 C 6.0000 0 12.011 0.036985 7.219790 0.118196 + 10 H 1.0000 0 1.008 2.056536 7.043513 0.153445 + 11 H 1.0000 0 1.008 -3.519279 5.600188 0.102934 + 12 H 1.0000 0 1.008 -0.644516 9.145437 0.075254 + 13 C 6.0000 0 12.011 1.430351 -5.273977 -0.382927 + 14 H 1.0000 0 1.008 3.298588 -5.543941 -1.179995 + 15 C 6.0000 0 12.011 0.115193 -7.265000 0.299353 + 16 H 1.0000 0 1.008 -1.755460 -7.144715 1.107205 + 17 H 1.0000 0 1.008 0.859608 -9.154490 0.080025 + 18 C 6.0000 0 12.011 2.287578 -0.685034 -1.011984 + 19 H 1.0000 0 1.008 4.100173 -1.217813 -1.797109 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396801308290 0.00000000 0.00000000 + C 2 1 0 1.380933104321 120.83275552 0.00000000 + C 3 2 1 1.397883677695 121.09677453 358.48717294 + C 4 3 2 1.394141597945 118.05068617 3.36222248 + H 2 1 3 1.080247844803 119.99069524 179.52631399 + H 3 2 1 1.082123682047 119.42694224 179.02598788 + H 5 4 3 1.080480635199 119.72478963 176.77381580 + C 4 3 2 1.499538464907 119.42957191 176.95166296 + C 9 4 3 1.303833984225 124.35867405 163.63635975 + H 10 9 4 1.072925530943 123.52431464 354.49664079 + H 9 4 3 1.082810450132 115.43229744 336.34045166 + H 10 9 4 1.081181209573 121.94091121 177.03729059 + C 1 2 3 1.496211188607 122.86924873 180.18077197 + H 14 1 2 1.084298131605 114.10145710 179.36468663 + C 14 1 2 1.313310554510 126.92480711 359.31161386 + H 16 14 1 1.080148560548 123.17356849 0.00000000 + H 16 14 1 1.080925058832 121.29571283 180.03338606 + C 5 4 3 1.383895760978 120.69125363 356.81977234 + H 19 5 4 1.082652345521 119.48254897 180.53419296 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639571936172 0.00000000 0.00000000 + C 2 1 0 2.609585376431 120.83275552 0.00000000 + C 3 2 1 2.641617317922 121.09677453 358.48717294 + C 4 3 2 2.634545812023 118.05068617 3.36222248 + H 2 1 3 2.041372583437 119.99069524 179.52631399 + H 3 2 1 2.044917402100 119.42694224 179.02598788 + H 5 4 3 2.041812493531 119.72478963 176.77381580 + C 4 3 2 2.833717025954 119.42957191 176.95166296 + C 9 4 3 2.463889154285 124.35867405 163.63635975 + H 10 9 4 2.027535415574 123.52431464 354.49664079 + H 9 4 3 2.046215205697 115.43229744 336.34045166 + H 10 9 4 2.043136387235 121.94091121 177.03729059 + C 1 2 3 2.827429384975 122.86924873 180.18077197 + H 14 1 2 2.049026516256 114.10145710 179.36468663 + C 14 1 2 2.481797276813 126.92480711 359.31161386 + H 16 14 1 2.041184963384 123.17356849 0.00000000 + H 16 14 1 2.042652332486 121.29571283 180.03338606 + C 5 4 3 2.615183986144 120.69125363 356.81977234 + H 19 5 4 2.045916431283 119.48254897 180.53419296 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7725653165 0.000000000000 0.00785253 0.00037674 0.0201915 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77321340 -0.0006480820 0.002278 0.002278 0.026176 0.001196 + *** Restarting incremental Fock matrix formation *** + 2 -379.77536301 -0.0021496066 0.002937 0.003824 0.012261 0.000482 + 3 -379.77566606 -0.0003030577 0.001339 0.002941 0.008339 0.000312 + 4 -379.77572503 -0.0000589660 0.000164 0.000273 0.000769 0.000041 + 5 -379.77572607 -0.0000010417 0.000092 0.000097 0.000320 0.000016 + 6 -379.77572632 -0.0000002538 0.000013 0.000037 0.000088 0.000005 + 7 -379.77572634 -0.0000000143 0.000008 0.000018 0.000028 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77572634 Eh -10334.22290 eV + Last Energy change ... -1.8470e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3996e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775726340448 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000892024 0.000759491 -0.000475234 + 2 C : -0.000894280 -0.000444271 0.000396231 + 3 C : -0.003472253 0.000021226 -0.002438660 + 4 C : 0.009163916 0.002648973 0.007280068 + 5 C : -0.000212018 0.000721947 -0.005397085 + 6 H : 0.000742266 0.000730807 -0.000130305 + 7 H : 0.000139430 -0.000535694 -0.000463572 + 8 H : -0.001125540 -0.000137371 0.000311205 + 9 C : 0.000122723 0.012419679 0.011450522 + 10 C : -0.001143631 -0.018592184 -0.005357429 + 11 H : -0.007138391 0.002975386 0.000035642 + 12 H : 0.001725276 0.000529564 -0.006417677 + 13 H : 0.001619325 0.000206932 0.000844895 + 14 C : -0.000261981 -0.000308820 0.000162742 + 15 H : -0.000085925 0.000136848 0.000047495 + 16 C : 0.000135027 0.000306944 -0.000120977 + 17 H : 0.000207010 -0.000156459 -0.000090241 + 18 H : -0.000163383 0.000138922 0.000069210 + 19 C : -0.000282723 -0.001274137 0.000248272 + 20 H : 0.000033128 -0.000147784 0.000044898 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0311191829 +RMS gradient ... 0.0040174692 +MAX gradient ... 0.0185921835 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.897 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.748 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775726340 Eh +Current gradient norm .... 0.031119183 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.936213750 +Lowest eigenvalues of augmented Hessian: + -0.003570041 0.012025087 0.019818899 0.020967819 0.021864181 +Length of the computed step .... 0.375374850 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003570 + iter: 1 x= -0.007330 g= 13.537911 f(x)= 0.050906 + iter: 2 x= -0.008693 g= 8.192549 f(x)= 0.011168 + iter: 3 x= -0.008819 g= 6.959880 f(x)= 0.000871 + iter: 4 x= -0.008819 g= 6.859504 f(x)= 0.000006 + iter: 5 x= -0.008819 g= 6.858774 f(x)= 0.000000 + iter: 6 x= -0.008819 g= 6.858774 f(x)= 0.000000 +The output lambda is .... -0.008819 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0505536144 RMS(Int)= 1.1426483440 + Iter 1: RMS(Cart)= 0.0029030163 RMS(Int)= 0.0023849731 + Iter 2: RMS(Cart)= 0.0003476746 RMS(Int)= 0.0003210140 + Iter 3: RMS(Cart)= 0.0000550747 RMS(Int)= 0.0000441596 + Iter 4: RMS(Cart)= 0.0000068568 RMS(Int)= 0.0000066478 + Iter 5: RMS(Cart)= 0.0000010885 RMS(Int)= 0.0000009091 + Iter 6: RMS(Cart)= 0.0000001422 RMS(Int)= 0.0000001319 + Iter 7: RMS(Cart)= 0.0000000212 RMS(Int)= 0.0000000188 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001780583 RMS(Int)= 0.0005061652 + Iter 1: RMS(Cart)= 0.0000977796 RMS(Int)= 0.0002779599 + Iter 2: RMS(Cart)= 0.0000536955 RMS(Int)= 0.0001526421 + Iter 3: RMS(Cart)= 0.0000294870 RMS(Int)= 0.0000838239 + Iter 4: RMS(Cart)= 0.0000161929 RMS(Int)= 0.0000460322 + Iter 5: RMS(Cart)= 0.0000088924 RMS(Int)= 0.0000252788 + Iter 6: RMS(Cart)= 0.0000048833 RMS(Int)= 0.0000138820 + Iter 7: RMS(Cart)= 0.0000026817 RMS(Int)= 0.0000076233 + Iter 8: RMS(Cart)= 0.0000014727 RMS(Int)= 0.0000041864 + Iter 9: RMS(Cart)= 0.0000008087 RMS(Int)= 0.0000022990 + Iter 10: RMS(Cart)= 0.0000004441 RMS(Int)= 0.0000012625 + Iter 11: RMS(Cart)= 0.0000002439 RMS(Int)= 0.0000006933 + Iter 12: RMS(Cart)= 0.0000001339 RMS(Int)= 0.0000003807 + Iter 13: RMS(Cart)= 0.0000000735 RMS(Int)= 0.0000002091 + Iter 14: RMS(Cart)= 0.0000000404 RMS(Int)= 0.0000001148 + Iter 15: RMS(Cart)= 0.0000000222 RMS(Int)= 0.0000000631 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0137359880 0.0000050000 NO + RMS gradient 0.0022803228 0.0001000000 NO + MAX gradient 0.0160213756 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1957346897 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0105 Max(Angles) 1.41 + Max(Dihed) 11.21 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3968 0.000618 -0.0004 1.3964 + 2. B(C 2,C 1) 1.3809 -0.000248 0.0001 1.3811 + 3. B(C 3,C 2) 1.3979 0.001108 -0.0012 1.3967 + 4. B(C 4,C 3) 1.3941 0.000627 -0.0005 1.3936 + 5. B(H 5,C 1) 1.0802 -0.001031 0.0012 1.0814 + 6. B(H 6,C 2) 1.0821 -0.000426 0.0005 1.0826 + 7. B(H 7,C 4) 1.0805 -0.000918 0.0011 1.0816 + 8. B(C 8,C 3) 1.4995 -0.000937 0.0010 1.5005 + 9. B(C 9,C 8) 1.3038 -0.016021 0.0105 1.3143 + 10. B(H 10,C 9) 1.0729 -0.007368 0.0096 1.0825 + 11. B(H 11,C 8) 1.0828 -0.001287 0.0015 1.0843 + 12. B(H 12,C 9) 1.0812 -0.000363 0.0002 1.0814 + 13. B(C 13,C 0) 1.4962 -0.000165 0.0001 1.4963 + 14. B(H 14,C 13) 1.0843 -0.000115 0.0001 1.0844 + 15. B(C 15,C 13) 1.3133 -0.000366 0.0001 1.3134 + 16. B(H 16,C 15) 1.0801 -0.000235 0.0003 1.0804 + 17. B(H 17,C 15) 1.0809 -0.000195 0.0002 1.0811 + 18. B(C 18,C 0) 1.3940 -0.000674 0.0005 1.3945 + 19. B(C 18,C 4) 1.3839 0.000570 -0.0005 1.3834 + 20. B(H 19,C 18) 1.0827 0.000051 -0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.15 -0.000286 0.02 119.17 + 22. A(C 1,C 0,C 18) 117.98 0.000649 -0.05 117.93 + 23. A(C 1,C 0,C 13) 122.87 -0.000366 0.04 122.91 + 24. A(C 0,C 1,C 2) 120.83 0.000211 -0.01 120.82 + 25. A(C 0,C 1,H 5) 119.99 -0.000094 0.00 119.99 + 26. A(C 2,C 1,H 5) 119.17 -0.000117 0.01 119.18 + 27. A(C 1,C 2,H 6) 119.43 0.000045 0.01 119.44 + 28. A(C 1,C 2,C 3) 121.10 -0.000955 0.11 121.21 + 29. A(C 3,C 2,H 6) 119.47 0.000908 -0.12 119.35 + 30. A(C 2,C 3,C 8) 119.43 -0.000423 0.24 119.67 + 31. A(C 4,C 3,C 8) 122.19 -0.000589 0.28 122.47 + 32. A(C 2,C 3,C 4) 118.05 0.000715 0.02 118.07 + 33. A(C 3,C 4,H 7) 119.72 -0.000493 0.09 119.81 + 34. A(H 7,C 4,C 18) 119.58 0.000952 -0.13 119.45 + 35. A(C 3,C 4,C 18) 120.69 -0.000459 0.05 120.74 + 36. A(C 3,C 8,C 9) 124.36 -0.007092 1.41 125.77 + 37. A(C 3,C 8,H 11) 115.43 0.004126 -0.09 115.34 + 38. A(C 9,C 8,H 11) 119.81 0.002374 0.15 119.96 + 39. A(H 10,C 9,H 12) 114.49 -0.002655 0.49 114.98 + 40. A(C 8,C 9,H 10) 123.52 0.002072 -0.37 123.15 + 41. A(C 8,C 9,H 12) 121.94 0.000553 -0.12 121.82 + 42. A(C 0,C 13,H 14) 114.10 -0.000190 0.03 114.13 + 43. A(C 0,C 13,C 15) 126.92 0.000130 -0.02 126.91 + 44. A(H 14,C 13,C 15) 118.97 0.000060 -0.01 118.96 + 45. A(C 13,C 15,H 16) 123.17 0.000118 -0.02 123.15 + 46. A(C 13,C 15,H 17) 121.30 0.000055 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.53 -0.000173 0.03 115.56 + 48. A(C 0,C 18,C 4) 121.26 -0.000241 0.04 121.31 + 49. A(C 0,C 18,H 19) 119.25 -0.000030 -0.00 119.25 + 50. A(C 4,C 18,H 19) 119.48 0.000269 -0.04 119.44 + 51. D(C 2,C 1,C 0,C 13) -179.82 0.000029 -0.07 -179.89 + 52. D(C 2,C 1,C 0,C 18) -0.58 -0.000258 0.40 -0.18 + 53. D(H 5,C 1,C 0,C 13) -0.29 -0.000116 0.12 -0.18 + 54. D(H 5,C 1,C 0,C 18) 178.95 -0.000403 0.59 179.54 + 55. D(C 3,C 2,C 1,H 5) 178.96 -0.000517 0.71 179.67 + 56. D(C 3,C 2,C 1,C 0) -1.51 -0.000660 0.90 -0.61 + 57. D(H 6,C 2,C 1,H 5) -0.50 -0.000360 0.50 -0.00 + 58. D(H 6,C 2,C 1,C 0) 179.03 -0.000504 0.69 179.72 + 59. D(C 4,C 3,C 2,H 6) -177.18 0.001394 -1.93 -179.11 + 60. D(C 4,C 3,C 2,C 1) 3.36 0.001555 -2.14 1.22 + 61. D(C 8,C 3,C 2,H 6) -3.59 -0.001550 1.97 -1.62 + 62. D(C 8,C 3,C 2,C 1) 176.95 -0.001390 1.76 178.71 + 63. D(H 7,C 4,C 3,C 2) 176.77 -0.001343 1.82 178.59 + 64. D(H 7,C 4,C 3,C 8) 3.37 0.001673 -2.16 1.21 + 65. D(C 18,C 4,C 3,C 2) -3.18 -0.001544 2.10 -1.08 + 66. D(C 18,C 4,C 3,C 8) -176.58 0.001473 -1.87 -178.46 + 67. D(C 9,C 8,C 3,C 2) 163.64 0.003451 -0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -23.05 0.000467 4.00 -19.05 + 69. D(H 11,C 8,C 3,C 2) -23.66 -0.001679 7.21 -16.44 + 70. D(H 11,C 8,C 3,C 4) 149.65 -0.004663 11.21 160.87 + 71. D(H 10,C 9,C 8,C 3) -5.50 -0.002836 3.91 -1.59 + 72. D(H 10,C 9,C 8,H 11) -177.91 0.002427 -3.71 -181.62 + 73. D(H 12,C 9,C 8,C 3) 177.04 -0.001909 2.76 179.80 + 74. D(H 12,C 9,C 8,H 11) 4.63 0.003354 -4.86 -0.23 + 75. D(H 14,C 13,C 0,C 1) 179.36 -0.000114 0.15 179.52 + 76. D(H 14,C 13,C 0,C 18) 0.13 0.000169 -0.32 -0.19 + 77. D(C 15,C 13,C 0,C 1) -0.69 -0.000102 0.14 -0.55 + 78. D(C 15,C 13,C 0,C 18) -179.92 0.000181 -0.34 -180.26 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000001 0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 0.000013 -0.02 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.97 -0.000002 0.00 -179.96 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000011 -0.01 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.75 0.000280 -0.44 0.31 + 84. D(H 19,C 18,C 4,C 3) -179.47 0.000454 -0.62 -180.08 + 85. D(H 19,C 18,C 0,C 1) -178.62 0.000451 -0.66 -179.27 + 86. D(H 19,C 18,C 0,C 13) 0.65 0.000174 -0.20 0.45 + 87. D(C 0,C 18,C 4,C 3) 1.17 0.000627 -0.84 0.33 + 88. D(C 4,C 18,C 0,C 13) -179.98 0.000003 0.02 -179.96 + 89. D(C 0,C 18,C 4,H 7) -178.79 0.000427 -0.55 -179.34 + 90. D(H 19,C 18,C 4,H 7) 0.58 0.000254 -0.33 0.25 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337370 -1.362419 -0.102919 + C -0.909772 -0.968641 0.386178 + C -1.254927 0.367028 0.450574 + C -0.366793 1.364747 0.042170 + C 0.872983 0.971932 -0.458798 + H -1.620933 -1.713570 0.716062 + H -2.229717 0.646988 0.829307 + H 1.574267 1.719103 -0.804871 + C -0.791119 2.802847 0.100031 + C 0.016612 3.838130 0.042929 + H 1.092926 3.746329 -0.028106 + H -1.859398 2.961665 0.196434 + H -0.353488 4.853262 0.086308 + C 0.758897 -2.795152 -0.195714 + H 1.753093 -2.939238 -0.604087 + C 0.059050 -3.847864 0.160776 + H -0.936478 -3.782797 0.575476 + H 0.455355 -4.848038 0.053737 + C 1.216954 -0.366372 -0.525672 + H 2.185119 -0.647938 -0.919816 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.637537 -2.574599 -0.194489 + 1 C 6.0000 0 12.011 -1.719219 -1.830467 0.729771 + 2 C 6.0000 0 12.011 -2.371468 0.693583 0.851462 + 3 C 6.0000 0 12.011 -0.693138 2.578998 0.079691 + 4 C 6.0000 0 12.011 1.649698 1.836685 -0.867003 + 5 H 1.0000 0 1.008 -3.063120 -3.238178 1.353162 + 6 H 1.0000 0 1.008 -4.213555 1.222629 1.567164 + 7 H 1.0000 0 1.008 2.974933 3.248634 -1.520986 + 8 C 6.0000 0 12.011 -1.494999 5.296613 0.189032 + 9 C 6.0000 0 12.011 0.031393 7.253015 0.081124 + 10 H 1.0000 0 1.008 2.065331 7.079535 -0.053112 + 11 H 1.0000 0 1.008 -3.513752 5.596736 0.371206 + 12 H 1.0000 0 1.008 -0.667996 9.171336 0.163098 + 13 C 6.0000 0 12.011 1.434107 -5.282073 -0.369846 + 14 H 1.0000 0 1.008 3.312866 -5.554355 -1.141559 + 15 C 6.0000 0 12.011 0.111588 -7.271408 0.303823 + 16 H 1.0000 0 1.008 -1.769687 -7.148451 1.087491 + 17 H 1.0000 0 1.008 0.860496 -9.161463 0.101548 + 18 C 6.0000 0 12.011 2.299710 -0.692344 -0.993376 + 19 H 1.0000 0 1.008 4.129276 -1.224426 -1.738200 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396295304130 0.00000000 0.00000000 + C 2 1 0 1.381047428391 120.81773649 0.00000000 + C 3 2 1 1.396788440648 121.21698795 359.38666563 + C 4 3 2 1.393670443364 117.99538900 1.23503443 + H 2 1 3 1.081430958861 119.99690774 179.71175145 + H 3 2 1 1.082604720643 119.43570271 179.71006856 + H 5 4 3 1.081587096636 119.80785574 178.58245375 + C 4 3 2 1.500510542203 119.57106269 178.67736799 + C 9 4 3 1.314344887292 125.41222381 163.63635994 + H 10 9 4 1.082554602315 123.16574532 358.37887532 + H 9 4 3 1.084313060524 114.98690520 343.60146886 + H 10 9 4 1.081364307833 121.82726023 179.76862775 + C 1 2 3 1.496335541018 122.91305637 180.11242058 + H 14 1 2 1.084414673385 114.13229490 179.51856815 + C 14 1 2 1.313419949572 126.90559469 359.44753592 + H 16 14 1 1.080409643599 123.15407025 0.00000000 + H 16 14 1 1.081139762095 121.28445307 180.03788682 + C 5 4 3 1.383418257474 120.74542086 358.90980390 + H 19 5 4 1.082576620356 119.44368220 179.91894454 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638615726885 0.00000000 0.00000000 + C 2 1 0 2.609801417615 120.81773649 0.00000000 + C 3 2 1 2.639547619852 121.21698795 359.38666563 + C 4 3 2 2.633655458899 117.99538900 1.23503443 + H 2 1 3 2.043608344991 119.99690774 179.71175145 + H 3 2 1 2.045826433306 119.43570271 179.71006856 + H 5 4 3 2.043903402626 119.80785574 178.58245375 + C 4 3 2 2.835553985826 119.57106269 178.67736799 + C 9 4 3 2.483751882501 125.41222381 163.63635994 + H 10 9 4 2.045731723391 123.16574532 358.37887532 + H 9 4 3 2.049054727824 114.98690520 343.60146886 + H 10 9 4 2.043482392801 121.82726023 179.76862775 + C 1 2 3 2.827664376977 122.91305637 180.11242058 + H 14 1 2 2.049246748303 114.13229490 179.51856815 + C 14 1 2 2.482004003520 126.90559469 359.44753592 + H 16 14 1 2.041678338850 123.15407025 0.00000000 + H 16 14 1 2.043058062852 121.28445307 180.03788682 + C 5 4 3 2.614281635293 120.74542086 358.90980390 + H 19 5 4 2.045773331460 119.44368220 179.91894454 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7731163820 0.000000000000 0.01067357 0.00038518 0.0276624 0.7000 + 1 -379.7739204966 -0.000804114647 0.01073746 0.00038553 0.0236524 0.7000 + ***Turning on DIIS*** + 2 -379.7746536230 -0.000733126368 0.03073449 0.00110019 0.0196567 0.0000 + 3 -379.7795873833 -0.004933760243 0.01672553 0.00059798 0.0082975 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77761712 0.0019702648 0.002127 0.002127 0.005104 0.000193 + *** Restarting incremental Fock matrix formation *** + 5 -379.77750177 0.0001153495 0.000486 0.000633 0.001025 0.000053 + 6 -379.77750646 -0.0000046951 0.000222 0.000540 0.000882 0.000045 + 7 -379.77750774 -0.0000012736 0.000017 0.000027 0.000090 0.000004 + 8 -379.77750775 -0.0000000090 0.000012 0.000012 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77750775 Eh -10334.27137 eV + Last Energy change ... -2.3743e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5772e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777507748891 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000592464 0.000680692 -0.000386634 + 2 C : -0.000254008 0.000342775 -0.000030105 + 3 C : -0.000580798 -0.000466818 -0.000870089 + 4 C : 0.004130491 -0.001476720 0.003285347 + 5 C : -0.000732992 0.000441992 -0.001649969 + 6 H : -0.000014111 -0.000129466 -0.000044276 + 7 H : 0.000038287 -0.000161422 0.000175295 + 8 H : -0.000205902 0.000533976 0.000231206 + 9 C : -0.005187027 0.000927645 0.000739465 + 10 C : -0.000346436 -0.001134560 -0.001839410 + 11 H : 0.001922162 0.001104415 0.000801543 + 12 H : -0.000015269 0.000188220 -0.000709986 + 13 H : 0.001208472 0.000381774 0.000069247 + 14 C : -0.000198000 -0.000282005 0.000172864 + 15 H : 0.000009379 0.000050293 0.000021882 + 16 C : 0.000186072 0.000280120 -0.000118905 + 17 H : -0.000002630 -0.000075184 0.000020827 + 18 H : -0.000049142 -0.000025559 0.000017193 + 19 C : -0.000415167 -0.001117738 0.000205898 + 20 H : -0.000085845 -0.000062430 -0.000091392 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0088876534 +RMS gradient ... 0.0011473911 +MAX gradient ... 0.0051870271 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.896 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.747 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777507749 Eh +Current gradient norm .... 0.008887653 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.987443787 +Lowest eigenvalues of augmented Hessian: + -0.000532497 0.012024962 0.016835151 0.021087798 0.022928303 +Length of the computed step .... 0.159979519 +The final length of the internal step .... 0.159979519 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0168633220 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0312890280 RMS(Int)= 1.6177272080 + Iter 1: RMS(Cart)= 0.0011654798 RMS(Int)= 0.0007806549 + Iter 2: RMS(Cart)= 0.0000764405 RMS(Int)= 0.0000451984 + Iter 3: RMS(Cart)= 0.0000057614 RMS(Int)= 0.0000046451 + Iter 4: RMS(Cart)= 0.0000004643 RMS(Int)= 0.0000003307 + Iter 5: RMS(Cart)= 0.0000000374 RMS(Int)= 0.0000000311 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000178452 RMS(Int)= 0.0000506864 + Iter 1: RMS(Cart)= 0.0000097709 RMS(Int)= 0.0000277526 + Iter 2: RMS(Cart)= 0.0000053499 RMS(Int)= 0.0000151955 + Iter 3: RMS(Cart)= 0.0000029293 RMS(Int)= 0.0000083201 + Iter 4: RMS(Cart)= 0.0000016039 RMS(Int)= 0.0000045556 + Iter 5: RMS(Cart)= 0.0000008782 RMS(Int)= 0.0000024943 + Iter 6: RMS(Cart)= 0.0000004808 RMS(Int)= 0.0000013657 + Iter 7: RMS(Cart)= 0.0000002633 RMS(Int)= 0.0000007478 + Iter 8: RMS(Cart)= 0.0000001442 RMS(Int)= 0.0000004094 + Iter 9: RMS(Cart)= 0.0000000789 RMS(Int)= 0.0000002242 + Iter 10: RMS(Cart)= 0.0000000432 RMS(Int)= 0.0000001227 + Iter 11: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000672 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017814084 0.0000050000 NO + RMS gradient 0.0007066676 0.0001000000 NO + MAX gradient 0.0034867682 0.0003000000 NO + RMS step 0.0168633220 0.0020000000 NO + MAX step 0.0890993707 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0032 Max(Angles) 0.77 + Max(Dihed) 5.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000168 -0.0002 1.3961 + 2. B(C 2,C 1) 1.3810 -0.000274 0.0003 1.3813 + 3. B(C 3,C 2) 1.3968 0.000415 -0.0008 1.3960 + 4. B(C 4,C 3) 1.3937 -0.000523 0.0004 1.3941 + 5. B(H 5,C 1) 1.0814 0.000085 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000015 0.0001 1.0827 + 7. B(H 7,C 4) 1.0816 0.000161 -0.0002 1.0814 + 8. B(C 8,C 3) 1.5005 0.002054 -0.0032 1.4973 + 9. B(C 9,C 8) 1.3143 0.002030 -0.0016 1.3128 + 10. B(H 10,C 9) 1.0826 0.001765 -0.0025 1.0801 + 11. B(H 11,C 8) 1.0843 -0.000021 0.0002 1.0845 + 12. B(H 12,C 9) 1.0814 -0.000052 0.0000 1.0814 + 13. B(C 13,C 0) 1.4963 0.000028 -0.0000 1.4963 + 14. B(H 14,C 13) 1.0844 -0.000006 0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 -0.000237 0.0002 1.3136 + 16. B(H 16,C 15) 1.0804 0.000006 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000004 0.0000 1.0812 + 18. B(C 18,C 0) 1.3945 -0.000699 0.0009 1.3953 + 19. B(C 18,C 4) 1.3834 0.000555 -0.0007 1.3828 + 20. B(H 19,C 18) 1.0826 -0.000027 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.17 -0.000045 0.00 119.18 + 22. A(C 1,C 0,C 18) 117.91 0.000210 -0.03 117.88 + 23. A(C 1,C 0,C 13) 122.91 -0.000165 0.03 122.94 + 24. A(C 0,C 1,C 2) 120.82 0.000001 0.00 120.82 + 25. A(C 0,C 1,H 5) 120.00 -0.000098 0.02 120.02 + 26. A(C 2,C 1,H 5) 119.18 0.000096 -0.02 119.17 + 27. A(C 1,C 2,H 6) 119.44 -0.000051 0.03 119.46 + 28. A(C 1,C 2,C 3) 121.22 -0.000248 0.04 121.26 + 29. A(C 3,C 2,H 6) 119.35 0.000299 -0.07 119.28 + 30. A(C 2,C 3,C 8) 119.57 0.000819 0.00 119.57 + 31. A(C 4,C 3,C 8) 122.38 -0.001094 0.36 122.74 + 32. A(C 2,C 3,C 4) 118.00 0.000230 0.02 118.01 + 33. A(C 3,C 4,H 7) 119.81 -0.000516 0.13 119.94 + 34. A(H 7,C 4,C 18) 119.45 0.000653 -0.14 119.31 + 35. A(C 3,C 4,C 18) 120.75 -0.000137 0.01 120.75 + 36. A(C 3,C 8,C 9) 125.41 -0.003487 0.77 126.19 + 37. A(C 3,C 8,H 11) 114.99 0.001931 -0.48 114.51 + 38. A(C 9,C 8,H 11) 119.60 0.001556 -0.35 119.25 + 39. A(H 10,C 9,H 12) 114.99 -0.001718 0.48 115.47 + 40. A(C 8,C 9,H 10) 123.17 0.000850 -0.26 122.90 + 41. A(C 8,C 9,H 12) 121.83 0.000851 -0.22 121.61 + 42. A(C 0,C 13,H 14) 114.13 -0.000093 0.02 114.16 + 43. A(C 0,C 13,C 15) 126.91 0.000087 -0.02 126.89 + 44. A(H 14,C 13,C 15) 118.96 0.000006 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.15 0.000065 -0.02 123.14 + 46. A(C 13,C 15,H 17) 121.28 0.000026 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.56 -0.000091 0.03 115.59 + 48. A(C 0,C 18,C 4) 121.30 -0.000064 0.02 121.32 + 49. A(C 0,C 18,H 19) 119.26 -0.000036 0.01 119.26 + 50. A(C 4,C 18,H 19) 119.44 0.000100 -0.03 119.42 + 51. D(C 2,C 1,C 0,C 13) -179.89 -0.000016 0.04 -179.84 + 52. D(C 2,C 1,C 0,C 18) -0.18 -0.000074 0.27 0.10 + 53. D(H 5,C 1,C 0,C 13) -0.18 -0.000084 0.22 0.05 + 54. D(H 5,C 1,C 0,C 18) 179.54 -0.000141 0.46 179.99 + 55. D(C 3,C 2,C 1,H 5) 179.67 -0.000084 0.27 179.95 + 56. D(C 3,C 2,C 1,C 0) -0.61 -0.000151 0.45 -0.16 + 57. D(H 6,C 2,C 1,H 5) -0.00 -0.000048 0.13 0.13 + 58. D(H 6,C 2,C 1,C 0) 179.71 -0.000116 0.31 180.02 + 59. D(C 4,C 3,C 2,H 6) -179.09 0.000333 -1.03 -180.11 + 60. D(C 4,C 3,C 2,C 1) 1.24 0.000369 -1.17 0.06 + 61. D(C 8,C 3,C 2,H 6) -1.65 -0.000798 2.38 0.73 + 62. D(C 8,C 3,C 2,C 1) 178.68 -0.000762 2.23 180.91 + 63. D(H 7,C 4,C 3,C 2) 178.58 -0.000338 1.10 179.68 + 64. D(H 7,C 4,C 3,C 8) 1.22 0.000774 -2.35 -1.14 + 65. D(C 18,C 4,C 3,C 2) -1.09 -0.000364 1.17 0.08 + 66. D(C 18,C 4,C 3,C 8) -178.46 0.000748 -2.28 -180.74 + 67. D(C 9,C 8,C 3,C 2) 163.64 0.000476 0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -19.04 -0.000668 3.50 -15.54 + 69. D(H 11,C 8,C 3,C 2) -16.40 -0.000110 1.60 -14.80 + 70. D(H 11,C 8,C 3,C 4) 160.93 -0.001254 5.11 166.03 + 71. D(H 10,C 9,C 8,C 3) -1.62 -0.001086 3.07 1.45 + 72. D(H 10,C 9,C 8,H 11) 178.42 -0.000475 1.42 179.84 + 73. D(H 12,C 9,C 8,C 3) 179.77 -0.000176 0.35 180.12 + 74. D(H 12,C 9,C 8,H 11) -0.19 0.000435 -1.30 -1.49 + 75. D(H 14,C 13,C 0,C 1) 179.52 -0.000015 0.05 179.57 + 76. D(H 14,C 13,C 0,C 18) -0.19 0.000043 -0.18 -0.37 + 77. D(C 15,C 13,C 0,C 1) -0.55 -0.000019 0.06 -0.49 + 78. D(C 15,C 13,C 0,C 18) 179.74 0.000038 -0.17 179.57 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000010 0.01 0.03 + 80. D(H 16,C 15,C 13,H 14) 179.94 -0.000014 0.02 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.96 -0.000002 0.00 -179.96 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000006 0.01 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.32 0.000080 -0.27 0.05 + 84. D(H 19,C 18,C 4,C 3) 179.92 0.000049 -0.17 179.74 + 85. D(H 19,C 18,C 0,C 1) -179.27 0.000174 -0.56 -179.84 + 86. D(H 19,C 18,C 0,C 13) 0.45 0.000118 -0.34 0.11 + 87. D(C 0,C 18,C 4,C 3) 0.33 0.000144 -0.47 -0.14 + 88. D(C 4,C 18,C 0,C 13) -179.96 0.000024 -0.05 -180.01 + 89. D(C 0,C 18,C 4,H 7) -179.34 0.000122 -0.40 -179.74 + 90. D(H 19,C 18,C 4,H 7) 0.25 0.000027 -0.10 0.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.336919 -1.363403 -0.106095 + C -0.912980 -0.967580 0.373347 + C -1.259014 0.368547 0.428637 + C -0.373647 1.364451 0.012137 + C 0.875566 0.970073 -0.465088 + H -1.625007 -1.710563 0.705635 + H -2.234297 0.650758 0.804632 + H 1.584457 1.714528 -0.800885 + C -0.783862 2.801257 0.108493 + C 0.014962 3.841323 0.048791 + H 1.080781 3.754595 -0.103202 + H -1.845554 2.956619 0.266040 + H -0.362736 4.851428 0.129098 + C 0.759876 -2.796209 -0.190083 + H 1.756967 -2.941821 -0.590832 + C 0.057648 -3.847745 0.165772 + H -0.940933 -3.780917 0.572819 + H 0.455100 -4.848198 0.065695 + C 1.220663 -0.367659 -0.523306 + H 2.195091 -0.649484 -0.901607 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.636685 -2.576458 -0.200491 + 1 C 6.0000 0 12.011 -1.725282 -1.828461 0.705524 + 2 C 6.0000 0 12.011 -2.379191 0.696453 0.810007 + 3 C 6.0000 0 12.011 -0.706090 2.578438 0.022935 + 4 C 6.0000 0 12.011 1.654580 1.833173 -0.878888 + 5 H 1.0000 0 1.008 -3.070818 -3.232496 1.333457 + 6 H 1.0000 0 1.008 -4.222210 1.229755 1.520534 + 7 H 1.0000 0 1.008 2.994189 3.239989 -1.513454 + 8 C 6.0000 0 12.011 -1.481285 5.293609 0.205022 + 9 C 6.0000 0 12.011 0.028274 7.259048 0.092202 + 10 H 1.0000 0 1.008 2.042381 7.095155 -0.195023 + 11 H 1.0000 0 1.008 -3.487591 5.587200 0.502744 + 12 H 1.0000 0 1.008 -0.685473 9.167870 0.243960 + 13 C 6.0000 0 12.011 1.435957 -5.284069 -0.359204 + 14 H 1.0000 0 1.008 3.320187 -5.559236 -1.116510 + 15 C 6.0000 0 12.011 0.108939 -7.271185 0.313264 + 16 H 1.0000 0 1.008 -1.778105 -7.144897 1.082471 + 17 H 1.0000 0 1.008 0.860014 -9.161767 0.124145 + 18 C 6.0000 0 12.011 2.306720 -0.694776 -0.988905 + 19 H 1.0000 0 1.008 4.148122 -1.227346 -1.703791 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395990286215 0.00000000 0.00000000 + C 2 1 0 1.381314782140 120.81770668 0.00000000 + C 3 2 1 1.396127435207 121.27811668 359.83570054 + C 4 3 2 1.394205330877 117.93975999 0.07227525 + H 2 1 3 1.081398071785 120.01640008 179.88766291 + H 3 2 1 1.082678749346 119.45203394 180.01171849 + H 5 4 3 1.081433942338 119.92715291 179.68477844 + C 4 3 2 1.497322066887 119.44362021 180.88146486 + C 9 4 3 1.312791346084 126.19977766 163.63635970 + H 10 9 4 1.080090272530 122.90424142 1.45434476 + H 9 4 3 1.084503254979 114.52047572 345.18939494 + H 10 9 4 1.081395901998 121.60908634 180.12447849 + C 1 2 3 1.496288453232 122.94813109 180.15870787 + H 14 1 2 1.084432649744 114.15616766 179.56940530 + C 14 1 2 1.313577327800 126.88644768 359.50792941 + H 16 14 1 1.080424389322 123.13706976 0.02552202 + H 16 14 1 1.081152356007 121.27587870 180.03837471 + C 5 4 3 1.382754648748 120.77636057 0.08021793 + H 19 5 4 1.082610882409 119.41875043 179.74638952 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638039326561 0.00000000 0.00000000 + C 2 1 0 2.610306642982 120.81770668 0.00000000 + C 3 2 1 2.638298500596 121.27811668 359.83570054 + C 4 3 2 2.634666249811 117.93975999 0.07227525 + H 2 1 3 2.043546197425 120.01640008 179.88766291 + H 3 2 1 2.045966327281 119.45203394 180.01171849 + H 5 4 3 2.043613982945 119.92715291 179.68477844 + C 4 3 2 2.829528640693 119.44362021 180.88146486 + C 9 4 3 2.480816115081 126.19977766 163.63635970 + H 10 9 4 2.041074814994 122.90424142 1.45434476 + H 9 4 3 2.049414143256 114.52047572 345.18939494 + H 10 9 4 2.043542097120 121.60908634 180.12447849 + C 1 2 3 2.827575393957 122.94813109 180.15870787 + H 14 1 2 2.049280718698 114.15616766 179.56940530 + C 14 1 2 2.482301405271 126.88644768 359.50792941 + H 16 14 1 2.041706204227 123.13706976 0.02552202 + H 16 14 1 2.043081861897 121.27587870 180.03837471 + C 5 4 3 2.613027596541 120.77636057 0.08021793 + H 19 5 4 2.045838077356 119.41875043 179.74638952 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7759670315 0.000000000000 0.00612271 0.00024547 0.0147338 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77629277 -0.0003257418 0.002198 0.002198 0.020606 0.000817 + *** Restarting incremental Fock matrix formation *** + 2 -379.77746264 -0.0011698697 0.002809 0.003659 0.010030 0.000387 + 3 -379.77768585 -0.0002232091 0.001279 0.002905 0.007200 0.000280 + 4 -379.77773556 -0.0000497078 0.000073 0.000116 0.000290 0.000017 + 5 -379.77773589 -0.0000003253 0.000026 0.000063 0.000207 0.000011 + 6 -379.77773595 -0.0000000637 0.000012 0.000021 0.000025 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77773595 Eh -10334.27758 eV + Last Energy change ... -2.3622e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0175e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777735951347 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000401247 0.000263246 -0.000282070 + 2 C : -0.000211894 0.000453668 0.000265541 + 3 C : 0.000554816 -0.000318557 0.000555657 + 4 C : -0.000335476 -0.000528341 -0.001296029 + 5 C : -0.000074690 0.000454264 0.000146859 + 6 H : -0.000009747 -0.000101663 -0.000063141 + 7 H : 0.000011393 0.000005239 0.000180320 + 8 H : -0.000097201 0.000175833 0.000209849 + 9 C : 0.000248921 0.001084823 -0.000793471 + 10 C : 0.000116501 -0.001488338 0.002870442 + 11 H : -0.000596287 0.000204561 -0.000914614 + 12 H : -0.000060600 0.000023398 -0.000374331 + 13 H : 0.000310002 0.000379702 -0.000726089 + 14 C : -0.000095520 -0.000095434 0.000002212 + 15 H : 0.000017537 0.000003919 -0.000003639 + 16 C : 0.000059507 0.000060372 -0.000015710 + 17 H : -0.000014203 -0.000029222 0.000011294 + 18 H : -0.000009759 -0.000019816 0.000008900 + 19 C : -0.000214894 -0.000532427 0.000243808 + 20 H : 0.000000349 0.000004772 -0.000025787 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0043226570 +RMS gradient ... 0.0005580526 +MAX gradient ... 0.0028704422 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.893 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.744 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777735951 Eh +Current gradient norm .... 0.004322657 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998881540 +Lowest eigenvalues of augmented Hessian: + -0.000083390 0.012025616 0.015436533 0.021078135 0.022925900 +Length of the computed step .... 0.047335813 +The final length of the internal step .... 0.047335813 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0049896328 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0082927301 RMS(Int)= 1.1467329788 + Iter 1: RMS(Cart)= 0.0000911596 RMS(Int)= 0.0000683433 + Iter 2: RMS(Cart)= 0.0000010049 RMS(Int)= 0.0000007088 + Iter 3: RMS(Cart)= 0.0000000283 RMS(Int)= 0.0000000217 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000018564 RMS(Int)= 0.0000053311 + Iter 1: RMS(Cart)= 0.0000010211 RMS(Int)= 0.0000029326 + Iter 2: RMS(Cart)= 0.0000005617 RMS(Int)= 0.0000016131 + Iter 3: RMS(Cart)= 0.0000003090 RMS(Int)= 0.0000008874 + Iter 4: RMS(Cart)= 0.0000001700 RMS(Int)= 0.0000004881 + Iter 5: RMS(Cart)= 0.0000000935 RMS(Int)= 0.0000002685 + Iter 6: RMS(Cart)= 0.0000000514 RMS(Int)= 0.0000001477 + Iter 7: RMS(Cart)= 0.0000000283 RMS(Int)= 0.0000000812 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002282025 0.0000050000 NO + RMS gradient 0.0002794424 0.0001000000 NO + MAX gradient 0.0009619367 0.0003000000 NO + RMS step 0.0049896328 0.0020000000 NO + MAX step 0.0277512084 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.24 + Max(Dihed) 1.59 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000198 -0.0002 1.3958 + 2. B(C 2,C 1) 1.3813 -0.000290 0.0003 1.3816 + 3. B(C 3,C 2) 1.3961 -0.000046 -0.0000 1.3961 + 4. B(C 4,C 3) 1.3942 -0.000405 0.0004 1.3946 + 5. B(H 5,C 1) 1.0814 0.000057 -0.0001 1.0813 + 6. B(H 6,C 2) 1.0827 0.000054 -0.0001 1.0826 + 7. B(H 7,C 4) 1.0814 -0.000008 -0.0000 1.0814 + 8. B(C 8,C 3) 1.4973 0.000195 -0.0007 1.4966 + 9. B(C 9,C 8) 1.3128 -0.000875 0.0005 1.3133 + 10. B(H 10,C 9) 1.0801 -0.000476 0.0002 1.0803 + 11. B(H 11,C 8) 1.0845 0.000008 0.0000 1.0845 + 12. B(H 12,C 9) 1.0814 0.000192 -0.0002 1.0812 + 13. B(C 13,C 0) 1.4963 0.000065 -0.0001 1.4962 + 14. B(H 14,C 13) 1.0844 0.000017 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000027 0.0001 1.3136 + 16. B(H 16,C 15) 1.0804 0.000016 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0812 0.000014 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3952 -0.000362 0.0004 1.3956 + 19. B(C 18,C 4) 1.3828 0.000258 -0.0003 1.3825 + 20. B(H 19,C 18) 1.0826 0.000008 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.18 0.000047 -0.00 119.18 + 22. A(C 1,C 0,C 18) 117.87 -0.000004 -0.01 117.86 + 23. A(C 1,C 0,C 13) 122.95 -0.000043 0.01 122.96 + 24. A(C 0,C 1,C 2) 120.82 -0.000003 -0.00 120.82 + 25. A(C 0,C 1,H 5) 120.02 -0.000081 0.02 120.03 + 26. A(C 2,C 1,H 5) 119.17 0.000084 -0.01 119.15 + 27. A(C 1,C 2,H 6) 119.45 -0.000005 0.00 119.46 + 28. A(C 1,C 2,C 3) 121.28 -0.000029 0.01 121.29 + 29. A(C 3,C 2,H 6) 119.27 0.000034 -0.01 119.26 + 30. A(C 2,C 3,C 8) 119.44 0.000602 -0.11 119.34 + 31. A(C 4,C 3,C 8) 122.61 -0.000710 0.11 122.72 + 32. A(C 2,C 3,C 4) 117.94 0.000102 -0.03 117.91 + 33. A(C 3,C 4,H 7) 119.93 -0.000226 0.05 119.98 + 34. A(H 7,C 4,C 18) 119.30 0.000259 -0.05 119.24 + 35. A(C 3,C 4,C 18) 120.78 -0.000033 0.01 120.78 + 36. A(C 3,C 8,C 9) 126.20 -0.000964 0.24 126.44 + 37. A(C 3,C 8,H 11) 114.52 0.000492 -0.10 114.42 + 38. A(C 9,C 8,H 11) 119.26 0.000469 -0.08 119.19 + 39. A(H 10,C 9,H 12) 115.47 -0.000427 0.13 115.60 + 40. A(C 8,C 9,H 10) 122.90 -0.000185 -0.00 122.90 + 41. A(C 8,C 9,H 12) 121.61 0.000585 -0.11 121.50 + 42. A(C 0,C 13,H 14) 114.16 -0.000032 0.01 114.16 + 43. A(C 0,C 13,C 15) 126.89 0.000051 -0.01 126.88 + 44. A(H 14,C 13,C 15) 118.96 -0.000019 0.00 118.96 + 45. A(C 13,C 15,H 16) 123.14 0.000029 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000005 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.59 -0.000034 0.01 115.60 + 48. A(C 0,C 18,C 4) 121.32 -0.000033 0.00 121.32 + 49. A(C 0,C 18,H 19) 119.26 0.000025 -0.00 119.26 + 50. A(C 4,C 18,H 19) 119.42 0.000007 -0.00 119.42 + 51. D(C 2,C 1,C 0,C 13) -179.84 0.000025 -0.03 -179.87 + 52. D(C 2,C 1,C 0,C 18) 0.10 0.000093 -0.14 -0.04 + 53. D(H 5,C 1,C 0,C 13) 0.05 0.000006 0.05 0.09 + 54. D(H 5,C 1,C 0,C 18) 179.99 0.000074 -0.06 179.93 + 55. D(C 3,C 2,C 1,H 5) 179.95 0.000084 -0.09 179.86 + 56. D(C 3,C 2,C 1,C 0) -0.16 0.000065 -0.01 -0.17 + 57. D(H 6,C 2,C 1,H 5) 0.12 0.000118 -0.19 -0.06 + 58. D(H 6,C 2,C 1,C 0) -179.99 0.000099 -0.11 -180.10 + 59. D(C 4,C 3,C 2,H 6) 179.90 -0.000260 0.26 180.16 + 60. D(C 4,C 3,C 2,C 1) 0.07 -0.000226 0.16 0.23 + 61. D(C 8,C 3,C 2,H 6) 0.71 0.000172 0.19 0.90 + 62. D(C 8,C 3,C 2,C 1) -179.12 0.000206 0.09 -179.03 + 63. D(H 7,C 4,C 3,C 2) 179.68 0.000264 -0.25 179.43 + 64. D(H 7,C 4,C 3,C 8) -1.15 -0.000172 -0.16 -1.32 + 65. D(C 18,C 4,C 3,C 2) 0.08 0.000231 -0.17 -0.09 + 66. D(C 18,C 4,C 3,C 8) 179.24 -0.000204 -0.08 179.16 + 67. D(C 9,C 8,C 3,C 2) 163.64 -0.000631 0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -15.51 -0.000185 -0.08 -15.59 + 69. D(H 11,C 8,C 3,C 2) -14.81 -0.000509 0.53 -14.28 + 70. D(H 11,C 8,C 3,C 4) 166.04 -0.000063 0.45 166.49 + 71. D(H 10,C 9,C 8,C 3) 1.45 0.000914 -1.04 0.42 + 72. D(H 10,C 9,C 8,H 11) 179.83 0.000786 -1.59 178.24 + 73. D(H 12,C 9,C 8,C 3) -179.88 -0.000538 1.40 -178.47 + 74. D(H 12,C 9,C 8,H 11) -1.50 -0.000666 0.85 -0.64 + 75. D(H 14,C 13,C 0,C 1) 179.57 0.000031 -0.03 179.54 + 76. D(H 14,C 13,C 0,C 18) -0.37 -0.000037 0.07 -0.30 + 77. D(C 15,C 13,C 0,C 1) -0.49 0.000020 -0.01 -0.50 + 78. D(C 15,C 13,C 0,C 18) 179.57 -0.000049 0.09 179.66 + 79. D(H 16,C 15,C 13,C 0) 0.03 0.000003 -0.01 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000009 0.02 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.96 0.000009 -0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000003 0.01 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.05 -0.000087 0.13 0.18 + 84. D(H 19,C 18,C 4,C 3) 179.75 -0.000069 0.07 179.82 + 85. D(H 19,C 18,C 0,C 1) -179.84 -0.000096 0.08 -179.75 + 86. D(H 19,C 18,C 0,C 13) 0.11 -0.000031 -0.02 0.09 + 87. D(C 0,C 18,C 4,C 3) -0.14 -0.000078 0.03 -0.12 + 88. D(C 4,C 18,C 0,C 13) 180.00 -0.000022 0.03 180.02 + 89. D(C 0,C 18,C 4,H 7) -179.75 -0.000108 0.11 -179.64 + 90. D(H 19,C 18,C 4,H 7) 0.14 -0.000099 0.15 0.29 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337377 -1.364097 -0.106639 + C -0.912518 -0.966811 0.371084 + C -1.257811 0.369869 0.424082 + C -0.371572 1.364757 0.007065 + C 0.876876 0.968424 -0.471657 + H -1.624958 -1.708511 0.705085 + H -2.233847 0.653191 0.797111 + H 1.585655 1.710920 -0.811915 + C -0.782529 2.800600 0.103690 + C 0.012089 3.844582 0.044591 + H 1.080642 3.761755 -0.091239 + H -1.843314 2.952652 0.270415 + H -0.369051 4.851051 0.148100 + C 0.759951 -2.797116 -0.187565 + H 1.757029 -2.943952 -0.587856 + C 0.057080 -3.847669 0.170118 + H -0.941621 -3.779467 0.576597 + H 0.454107 -4.848477 0.072083 + C 1.221184 -0.369337 -0.527386 + H 2.195231 -0.652363 -0.905764 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.637551 -2.577769 -0.201518 + 1 C 6.0000 0 12.011 -1.724409 -1.827008 0.701247 + 2 C 6.0000 0 12.011 -2.376918 0.698950 0.801399 + 3 C 6.0000 0 12.011 -0.702170 2.579017 0.013351 + 4 C 6.0000 0 12.011 1.657055 1.830055 -0.891302 + 5 H 1.0000 0 1.008 -3.070726 -3.228619 1.332418 + 6 H 1.0000 0 1.008 -4.221360 1.234352 1.506321 + 7 H 1.0000 0 1.008 2.996453 3.233170 -1.534298 + 8 C 6.0000 0 12.011 -1.478765 5.292367 0.195946 + 9 C 6.0000 0 12.011 0.022845 7.265208 0.084264 + 10 H 1.0000 0 1.008 2.042118 7.108686 -0.172416 + 11 H 1.0000 0 1.008 -3.483359 5.579703 0.511010 + 12 H 1.0000 0 1.008 -0.697405 9.167157 0.279868 + 13 C 6.0000 0 12.011 1.436099 -5.285783 -0.354446 + 14 H 1.0000 0 1.008 3.320303 -5.563262 -1.110887 + 15 C 6.0000 0 12.011 0.107865 -7.271040 0.321477 + 16 H 1.0000 0 1.008 -1.779405 -7.142158 1.089611 + 17 H 1.0000 0 1.008 0.858137 -9.162293 0.136217 + 18 C 6.0000 0 12.011 2.307704 -0.697945 -0.996616 + 19 H 1.0000 0 1.008 4.148386 -1.232788 -1.711646 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395812292025 0.00000000 0.00000000 + C 2 1 0 1.381574877531 120.81759970 0.00000000 + C 3 2 1 1.396110599218 121.28850331 359.82719549 + C 4 3 2 1.394588721807 117.92301596 0.23348699 + H 2 1 3 1.081317474656 120.03115835 179.96484631 + H 3 2 1 1.082621343643 119.45470747 179.90123800 + H 5 4 3 1.081408226876 119.97486471 179.43571247 + C 4 3 2 1.496618445112 119.34612189 180.96527217 + C 9 4 3 1.313319812108 126.41243538 163.63635890 + H 10 9 4 1.080331626557 122.89908176 0.41678125 + H 9 4 3 1.084519673809 114.39432230 345.71806757 + H 10 9 4 1.081184674865 121.49242196 181.52794038 + C 1 2 3 1.496215858470 122.95770361 180.12723866 + H 14 1 2 1.084415862637 114.16295069 179.53632381 + C 14 1 2 1.313630799646 126.87779461 359.49554700 + H 16 14 1 1.080407072440 123.13086879 0.00000000 + H 16 14 1 1.081137047447 121.27396551 180.02557066 + C 5 4 3 1.382482008192 120.78317524 359.91059400 + H 19 5 4 1.082608892668 119.41544757 179.81723451 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637702966288 0.00000000 0.00000000 + C 2 1 0 2.610798152039 120.81759970 0.00000000 + C 3 2 1 2.638266685186 121.28850331 359.82719549 + C 4 3 2 2.635390753671 117.92301596 0.23348699 + H 2 1 3 2.043393890923 120.03115835 179.96484631 + H 3 2 1 2.045857846223 119.45470747 179.90123800 + H 5 4 3 2.043565387764 119.97486471 179.43571247 + C 4 3 2 2.828198988236 119.34612189 180.96527217 + C 9 4 3 2.481814771137 126.41243538 163.63635890 + H 10 9 4 2.041530908006 122.89908176 0.41678125 + H 9 4 3 2.049445170348 114.39432230 345.71806757 + H 10 9 4 2.043142935687 121.49242196 181.52794038 + C 1 2 3 2.827438209739 122.95770361 180.12723866 + H 14 1 2 2.049248995665 114.16295069 179.53632381 + C 14 1 2 2.482402452414 126.87779461 359.49554700 + H 16 14 1 2.041673480062 123.13086879 0.00000000 + H 16 14 1 2.043052932911 121.27396551 180.02557066 + C 5 4 3 2.612512380557 120.78317524 359.91059400 + H 19 5 4 2.045834317290 119.41544757 179.81723451 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77768339 -379.7776833864 0.001526 0.001526 0.004810 0.000184 + *** Restarting incremental Fock matrix formation *** + 1 -379.77773871 -0.0000553223 0.000716 0.000706 0.002909 0.000105 + 2 -379.77775214 -0.0000134305 0.000234 0.000365 0.001639 0.000058 + 3 -379.77775421 -0.0000020720 0.000027 0.000039 0.000105 0.000005 + 4 -379.77775425 -0.0000000424 0.000012 0.000034 0.000093 0.000004 + 5 -379.77775426 -0.0000000110 0.000003 0.000006 0.000009 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77775426 Eh -10334.27808 eV + Last Energy change ... -3.6118e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5955e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777754264875 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000269193 0.000051827 -0.000055740 + 2 C : -0.000262035 0.000213244 0.000083635 + 3 C : 0.000371685 -0.000172821 0.000690008 + 4 C : -0.000497150 -0.000032957 -0.000655663 + 5 C : 0.000060807 0.000217328 0.000118565 + 6 H : 0.000052732 -0.000025977 -0.000009016 + 7 H : -0.000012170 0.000015217 -0.000009063 + 8 H : -0.000085156 -0.000076294 0.000027703 + 9 C : 0.000252522 0.000064775 -0.001051069 + 10 C : -0.000170047 -0.000051519 -0.000633713 + 11 H : -0.000228738 0.000028702 0.000573625 + 12 H : 0.000038128 -0.000077949 0.000285486 + 13 H : 0.000291029 0.000074713 0.000593982 + 14 C : -0.000026192 0.000002639 -0.000019619 + 15 H : -0.000000960 0.000001509 -0.000012544 + 16 C : -0.000005847 -0.000016684 0.000017448 + 17 H : -0.000003957 -0.000016146 -0.000003664 + 18 H : -0.000005321 -0.000003617 0.000003573 + 19 C : -0.000059975 -0.000217709 0.000042658 + 20 H : 0.000021451 0.000021718 0.000013405 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0020446989 +RMS gradient ... 0.0002639695 +MAX gradient ... 0.0010510691 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.896 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.747 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777754265 Eh +Current gradient norm .... 0.002044699 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999691777 +Lowest eigenvalues of augmented Hessian: + -0.000024443 0.012022109 0.016832473 0.021049003 0.022877851 +Length of the computed step .... 0.024834080 +The final length of the internal step .... 0.024834080 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0026177419 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0041448839 RMS(Int)= 0.0026171338 + Iter 1: RMS(Cart)= 0.0000287617 RMS(Int)= 0.0000225781 + Iter 2: RMS(Cart)= 0.0000003848 RMS(Int)= 0.0000002731 + Iter 3: RMS(Cart)= 0.0000000063 RMS(Int)= 0.0000000049 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000001915 RMS(Int)= 0.0000005512 + Iter 1: RMS(Cart)= 0.0000001055 RMS(Int)= 0.0000003035 + Iter 2: RMS(Cart)= 0.0000000581 RMS(Int)= 0.0000001672 + Iter 3: RMS(Cart)= 0.0000000320 RMS(Int)= 0.0000000921 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000183135 0.0000050000 NO + RMS gradient 0.0001295913 0.0001000000 NO + MAX gradient 0.0006390611 0.0003000000 NO + RMS step 0.0026177419 0.0020000000 NO + MAX step 0.0139211629 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.03 + Max(Dihed) 0.80 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3958 0.000162 -0.0001 1.3957 + 2. B(C 2,C 1) 1.3816 -0.000143 0.0001 1.3816 + 3. B(C 3,C 2) 1.3961 0.000045 0.0000 1.3961 + 4. B(C 4,C 3) 1.3946 -0.000050 0.0000 1.3946 + 5. B(H 5,C 1) 1.0813 -0.000020 0.0000 1.0813 + 6. B(H 6,C 2) 1.0826 0.000012 -0.0000 1.0826 + 7. B(H 7,C 4) 1.0814 -0.000117 0.0001 1.0815 + 8. B(C 8,C 3) 1.4966 -0.000028 0.0002 1.4968 + 9. B(C 9,C 8) 1.3133 -0.000048 0.0000 1.3134 + 10. B(H 10,C 9) 1.0803 -0.000301 0.0005 1.0808 + 11. B(H 11,C 8) 1.0845 -0.000004 -0.0000 1.0845 + 12. B(H 12,C 9) 1.0812 0.000024 -0.0001 1.0811 + 13. B(C 13,C 0) 1.4962 0.000020 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 0.000004 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000042 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000001 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000114 0.0000 1.3956 + 19. B(C 18,C 4) 1.3825 0.000125 -0.0001 1.3824 + 20. B(H 19,C 18) 1.0826 0.000009 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.18 0.000045 -0.00 119.17 + 22. A(C 1,C 0,C 18) 117.86 -0.000012 0.00 117.87 + 23. A(C 1,C 0,C 13) 122.96 -0.000033 0.00 122.96 + 24. A(C 0,C 1,C 2) 120.82 -0.000001 0.00 120.82 + 25. A(C 0,C 1,H 5) 120.03 -0.000056 0.01 120.04 + 26. A(C 2,C 1,H 5) 119.15 0.000057 -0.01 119.15 + 27. A(C 1,C 2,H 6) 119.45 -0.000003 -0.00 119.45 + 28. A(C 1,C 2,C 3) 121.29 0.000034 -0.00 121.28 + 29. A(C 3,C 2,H 6) 119.26 -0.000030 0.01 119.26 + 30. A(C 2,C 3,C 8) 119.35 0.000046 -0.01 119.33 + 31. A(C 4,C 3,C 8) 122.73 -0.000031 -0.01 122.72 + 32. A(C 2,C 3,C 4) 117.92 -0.000019 -0.00 117.92 + 33. A(C 3,C 4,H 7) 119.97 -0.000011 -0.00 119.97 + 34. A(H 7,C 4,C 18) 119.24 0.000003 0.00 119.24 + 35. A(C 3,C 4,C 18) 120.78 0.000008 -0.00 120.78 + 36. A(C 3,C 8,C 9) 126.41 0.000043 -0.03 126.38 + 37. A(C 3,C 8,H 11) 114.39 -0.000093 0.03 114.42 + 38. A(C 9,C 8,H 11) 119.16 0.000031 -0.00 119.16 + 39. A(H 10,C 9,H 12) 115.60 -0.000180 0.00 115.60 + 40. A(C 8,C 9,H 10) 122.90 -0.000126 0.02 122.92 + 41. A(C 8,C 9,H 12) 121.49 0.000291 -0.03 121.46 + 42. A(C 0,C 13,H 14) 114.16 -0.000014 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 0.000023 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 -0.000009 0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000017 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000001 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000016 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.32 -0.000009 -0.00 121.32 + 49. A(C 0,C 18,H 19) 119.26 0.000029 -0.00 119.26 + 50. A(C 4,C 18,H 19) 119.42 -0.000020 0.00 119.42 + 51. D(C 2,C 1,C 0,C 13) -179.87 0.000007 -0.02 -179.90 + 52. D(C 2,C 1,C 0,C 18) -0.04 0.000025 -0.03 -0.07 + 53. D(H 5,C 1,C 0,C 13) 0.09 0.000031 -0.04 0.06 + 54. D(H 5,C 1,C 0,C 18) 179.93 0.000048 -0.04 179.89 + 55. D(C 3,C 2,C 1,H 5) 179.86 0.000040 -0.02 179.84 + 56. D(C 3,C 2,C 1,C 0) -0.17 0.000063 -0.03 -0.21 + 57. D(H 6,C 2,C 1,H 5) -0.06 0.000022 -0.02 -0.09 + 58. D(H 6,C 2,C 1,C 0) 179.90 0.000045 -0.03 179.87 + 59. D(C 4,C 3,C 2,H 6) -179.84 -0.000127 0.10 -179.74 + 60. D(C 4,C 3,C 2,C 1) 0.23 -0.000145 0.10 0.33 + 61. D(C 8,C 3,C 2,H 6) 0.89 0.000215 -0.21 0.68 + 62. D(C 8,C 3,C 2,C 1) -179.03 0.000197 -0.21 -179.25 + 63. D(H 7,C 4,C 3,C 2) 179.44 0.000132 -0.11 179.32 + 64. D(H 7,C 4,C 3,C 8) -1.32 -0.000222 0.21 -1.11 + 65. D(C 18,C 4,C 3,C 2) -0.09 0.000141 -0.10 -0.18 + 66. D(C 18,C 4,C 3,C 8) 179.15 -0.000213 0.23 179.38 + 67. D(C 9,C 8,C 3,C 2) 163.64 -0.000847 0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -15.60 -0.000488 -0.33 -15.92 + 69. D(H 11,C 8,C 3,C 2) -14.28 -0.000212 -0.30 -14.58 + 70. D(H 11,C 8,C 3,C 4) 166.49 0.000147 -0.63 165.86 + 71. D(H 10,C 9,C 8,C 3) 0.42 -0.000129 0.20 0.62 + 72. D(H 10,C 9,C 8,H 11) 178.25 -0.000793 0.51 178.76 + 73. D(H 12,C 9,C 8,C 3) -178.47 0.000874 -0.80 -179.27 + 74. D(H 12,C 9,C 8,H 11) -0.64 0.000210 -0.49 -1.13 + 75. D(H 14,C 13,C 0,C 1) 179.54 0.000002 0.02 179.56 + 76. D(H 14,C 13,C 0,C 18) -0.30 -0.000016 0.03 -0.27 + 77. D(C 15,C 13,C 0,C 1) -0.50 0.000003 0.02 -0.48 + 78. D(C 15,C 13,C 0,C 18) 179.66 -0.000015 0.03 179.69 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000004 -0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000006 -0.01 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000000 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000002 -0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.18 -0.000028 0.03 0.21 + 84. D(H 19,C 18,C 4,C 3) 179.82 -0.000031 0.00 179.82 + 85. D(H 19,C 18,C 0,C 1) -179.76 -0.000054 0.06 -179.69 + 86. D(H 19,C 18,C 0,C 13) 0.09 -0.000037 0.05 0.14 + 87. D(C 0,C 18,C 4,C 3) -0.12 -0.000057 0.03 -0.09 + 88. D(C 4,C 18,C 0,C 13) -179.98 -0.000011 0.03 -179.95 + 89. D(C 0,C 18,C 4,H 7) -179.65 -0.000048 0.05 -179.60 + 90. D(H 19,C 18,C 4,H 7) 0.29 -0.000022 0.02 0.31 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337405 -1.364203 -0.106152 + C -0.912036 -0.967048 0.372602 + C -1.256832 0.369766 0.427373 + C -0.370075 1.364787 0.011786 + C 0.877507 0.968459 -0.469261 + H -1.624741 -1.708820 0.705893 + H -2.232787 0.652942 0.800651 + H 1.585956 1.711120 -0.810212 + C -0.782317 2.800631 0.105770 + C 0.012290 3.844721 0.047727 + H 1.081349 3.762542 -0.088227 + H -1.844317 2.952838 0.264276 + H -0.371426 4.851552 0.136391 + C 0.759644 -2.797212 -0.188529 + H 1.756592 -2.943897 -0.589175 + C 0.056616 -3.847899 0.168324 + H -0.941941 -3.779803 0.575155 + H 0.453364 -4.848709 0.069250 + C 1.221204 -0.369330 -0.526773 + H 2.194545 -0.652436 -0.906869 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.637603 -2.577969 -0.200598 + 1 C 6.0000 0 12.011 -1.723499 -1.827456 0.704115 + 2 C 6.0000 0 12.011 -2.375068 0.698756 0.807619 + 3 C 6.0000 0 12.011 -0.699340 2.579074 0.022272 + 4 C 6.0000 0 12.011 1.658248 1.830122 -0.886775 + 5 H 1.0000 0 1.008 -3.070315 -3.229202 1.333944 + 6 H 1.0000 0 1.008 -4.219356 1.233882 1.513011 + 7 H 1.0000 0 1.008 2.997023 3.233547 -1.531080 + 8 C 6.0000 0 12.011 -1.478366 5.292425 0.199877 + 9 C 6.0000 0 12.011 0.023225 7.265470 0.090191 + 10 H 1.0000 0 1.008 2.043453 7.110174 -0.166724 + 11 H 1.0000 0 1.008 -3.485255 5.580055 0.499409 + 12 H 1.0000 0 1.008 -0.701893 9.168104 0.257742 + 13 C 6.0000 0 12.011 1.435519 -5.285965 -0.356269 + 14 H 1.0000 0 1.008 3.319478 -5.563159 -1.113379 + 15 C 6.0000 0 12.011 0.106990 -7.271475 0.318086 + 16 H 1.0000 0 1.008 -1.780011 -7.142793 1.086886 + 17 H 1.0000 0 1.008 0.856734 -9.162732 0.130863 + 18 C 6.0000 0 12.011 2.307740 -0.697932 -0.995456 + 19 H 1.0000 0 1.008 4.147088 -1.232926 -1.713734 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395721910902 0.00000000 0.00000000 + C 2 1 0 1.381649708009 120.81809105 0.00000000 + C 3 2 1 1.396108407511 121.28360923 359.79231990 + C 4 3 2 1.394612156272 117.92634047 0.33068489 + H 2 1 3 1.081321859589 120.03668372 179.95313697 + H 3 2 1 1.082595568872 119.45391863 179.86562513 + H 5 4 3 1.081523351560 119.97242751 179.32354944 + C 4 3 2 1.496804489438 119.34445067 180.75044548 + C 9 4 3 1.313352493628 126.38414632 163.63635828 + H 10 9 4 1.080797280871 122.92654656 0.61692253 + H 9 4 3 1.084497591044 114.42558748 345.41935100 + H 10 9 4 1.081113804471 121.46618608 180.72990012 + C 1 2 3 1.496191186621 122.95996554 180.10320426 + H 14 1 2 1.084407127477 114.16375474 179.55843318 + C 14 1 2 1.313596080998 126.87598148 359.51704726 + H 16 14 1 1.080400808614 123.12951151 0.00000000 + H 16 14 1 1.081131515802 121.27417130 180.02451744 + C 5 4 3 1.382430270551 120.78144167 359.81596204 + H 19 5 4 1.082596511091 119.41918883 179.82015937 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637532170718 0.00000000 0.00000000 + C 2 1 0 2.610939561148 120.81809105 0.00000000 + C 3 2 1 2.638262543461 121.28360923 359.79231990 + C 4 3 2 2.635435038392 117.92634047 0.33068489 + H 2 1 3 2.043402177246 120.03668372 179.95313697 + H 3 2 1 2.045809138964 119.45391863 179.86562513 + H 5 4 3 2.043782941889 119.97242751 179.32354944 + C 4 3 2 2.828550561062 119.34445067 180.75044548 + C 9 4 3 2.481876530259 126.38414632 163.63635828 + H 10 9 4 2.042410867133 122.92654656 0.61692253 + H 9 4 3 2.049403439971 114.42558748 345.41935100 + H 10 9 4 2.043009010053 121.46618608 180.72990012 + C 1 2 3 2.827391586701 122.95996554 180.10320426 + H 14 1 2 2.049232488604 114.16375474 179.55843318 + C 14 1 2 2.482336843678 126.87598148 359.51704726 + H 16 14 1 2.041661643147 123.12951151 0.00000000 + H 16 14 1 2.043042479617 121.27417130 180.02451744 + C 5 4 3 2.612414610583 120.78144167 359.81596204 + H 19 5 4 2.045810919501 119.41918883 179.82015937 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77773554 -379.7777355447 0.000720 0.000720 0.003311 0.000113 + *** Restarting incremental Fock matrix formation *** + 1 -379.77775783 -0.0000222894 0.000427 0.000556 0.002147 0.000072 + 2 -379.77776480 -0.0000069649 0.000195 0.000430 0.001413 0.000048 + 3 -379.77776621 -0.0000014121 0.000017 0.000026 0.000059 0.000003 + 4 -379.77776622 -0.0000000118 0.000007 0.000014 0.000034 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77776623 Eh -10334.27840 eV + Last Energy change ... -2.2325e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9563e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777766225026 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000187775 0.000043147 -0.000048793 + 2 C : -0.000175273 0.000137485 0.000026148 + 3 C : 0.000232242 -0.000110555 0.000608133 + 4 C : -0.000172460 -0.000056511 -0.000501912 + 5 C : -0.000023775 0.000067041 0.000021984 + 6 H : 0.000041675 -0.000017907 -0.000005299 + 7 H : 0.000000625 0.000001987 -0.000029421 + 8 H : -0.000028031 -0.000007195 -0.000027500 + 9 C : -0.000074680 0.000107282 -0.000935380 + 10 C : -0.000257479 -0.000045439 0.000818519 + 11 H : 0.000147396 0.000058217 0.000040095 + 12 H : 0.000025286 -0.000033524 0.000093442 + 13 H : 0.000174243 0.000010898 -0.000089740 + 14 C : -0.000035760 -0.000015428 0.000016409 + 15 H : -0.000004872 0.000002458 -0.000004567 + 16 C : 0.000014141 0.000023650 -0.000001754 + 17 H : 0.000003104 -0.000012423 -0.000000966 + 18 H : -0.000005863 0.000001669 0.000000060 + 19 C : -0.000052474 -0.000171326 0.000018602 + 20 H : 0.000004182 0.000016471 0.000001938 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0016007456 +RMS gradient ... 0.0002066554 +MAX gradient ... 0.0009353799 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777766225 Eh +Current gradient norm .... 0.001600746 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999988604 +Lowest eigenvalues of augmented Hessian: + -0.000000975 0.012014850 0.016817642 0.021060763 0.022918018 +Length of the computed step .... 0.004774134 +The final length of the internal step .... 0.004774134 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0005032379 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007404088 RMS(Int)= 0.0005030703 + Iter 1: RMS(Cart)= 0.0000004608 RMS(Int)= 0.0000003330 + Iter 2: RMS(Cart)= 0.0000000006 RMS(Int)= 0.0000000004 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000006618 RMS(Int)= 0.0000019035 + Iter 1: RMS(Cart)= 0.0000003643 RMS(Int)= 0.0000010479 + Iter 2: RMS(Cart)= 0.0000002006 RMS(Int)= 0.0000005769 + Iter 3: RMS(Cart)= 0.0000001104 RMS(Int)= 0.0000003176 + Iter 4: RMS(Cart)= 0.0000000608 RMS(Int)= 0.0000001748 + Iter 5: RMS(Cart)= 0.0000000335 RMS(Int)= 0.0000000962 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000119602 0.0000050000 NO + RMS gradient 0.0000430076 0.0001000000 YES + MAX gradient 0.0001893966 0.0003000000 YES + RMS step 0.0005032379 0.0020000000 YES + MAX step 0.0023965290 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.14 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000097 -0.0001 1.3956 + 2. B(C 2,C 1) 1.3816 -0.000096 0.0001 1.3817 + 3. B(C 3,C 2) 1.3961 0.000066 -0.0001 1.3960 + 4. B(C 4,C 3) 1.3946 -0.000022 0.0000 1.3946 + 5. B(H 5,C 1) 1.0813 -0.000017 0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000010 0.0000 1.0826 + 7. B(H 7,C 4) 1.0815 -0.000015 0.0000 1.0816 + 8. B(C 8,C 3) 1.4968 0.000085 -0.0001 1.4967 + 9. B(C 9,C 8) 1.3134 0.000024 0.0000 1.3134 + 10. B(H 10,C 9) 1.0808 0.000136 -0.0002 1.0806 + 11. B(H 11,C 8) 1.0845 -0.000016 0.0000 1.0845 + 12. B(H 12,C 9) 1.0811 -0.000059 0.0001 1.0812 + 13. B(C 13,C 0) 1.4962 -0.000009 0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 -0.000003 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000017 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000004 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000004 0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000102 0.0001 1.3957 + 19. B(C 18,C 4) 1.3824 0.000083 -0.0001 1.3824 + 20. B(H 19,C 18) 1.0826 -0.000001 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.17 0.000026 -0.00 119.17 + 22. A(C 1,C 0,C 18) 117.87 0.000005 -0.00 117.87 + 23. A(C 1,C 0,C 13) 122.96 -0.000032 0.00 122.96 + 24. A(C 0,C 1,C 2) 120.82 0.000004 -0.00 120.82 + 25. A(C 0,C 1,H 5) 120.04 -0.000044 0.01 120.04 + 26. A(C 2,C 1,H 5) 119.15 0.000040 -0.01 119.14 + 27. A(C 1,C 2,H 6) 119.45 0.000002 -0.00 119.45 + 28. A(C 1,C 2,C 3) 121.28 0.000009 -0.00 121.28 + 29. A(C 3,C 2,H 6) 119.26 -0.000011 0.00 119.26 + 30. A(C 2,C 3,C 8) 119.34 -0.000027 0.00 119.35 + 31. A(C 4,C 3,C 8) 122.73 0.000043 -0.01 122.72 + 32. A(C 2,C 3,C 4) 117.93 -0.000018 0.00 117.93 + 33. A(C 3,C 4,H 7) 119.97 -0.000010 0.00 119.97 + 34. A(H 7,C 4,C 18) 119.24 0.000005 -0.00 119.24 + 35. A(C 3,C 4,C 18) 120.78 0.000005 -0.00 120.78 + 36. A(C 3,C 8,C 9) 126.38 -0.000043 0.01 126.39 + 37. A(C 3,C 8,H 11) 114.43 -0.000005 -0.00 114.42 + 38. A(C 9,C 8,H 11) 119.17 0.000038 -0.01 119.16 + 39. A(H 10,C 9,H 12) 115.61 -0.000167 0.03 115.64 + 40. A(C 8,C 9,H 10) 122.93 -0.000022 0.00 122.93 + 41. A(C 8,C 9,H 12) 121.47 0.000189 -0.03 121.43 + 42. A(C 0,C 13,H 14) 114.16 -0.000010 0.00 114.17 + 43. A(C 0,C 13,C 15) 126.88 0.000015 -0.00 126.87 + 44. A(H 14,C 13,C 15) 118.96 -0.000005 0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000014 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000002 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000011 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.32 -0.000006 0.00 121.32 + 49. A(C 0,C 18,H 19) 119.26 0.000020 -0.00 119.26 + 50. A(C 4,C 18,H 19) 119.42 -0.000014 0.00 119.42 + 51. D(C 2,C 1,C 0,C 13) -179.90 -0.000004 0.00 -179.90 + 52. D(C 2,C 1,C 0,C 18) -0.07 0.000007 0.03 -0.04 + 53. D(H 5,C 1,C 0,C 13) 0.06 0.000016 -0.01 0.05 + 54. D(H 5,C 1,C 0,C 18) 179.89 0.000027 0.02 179.90 + 55. D(C 3,C 2,C 1,H 5) 179.84 0.000024 0.02 179.85 + 56. D(C 3,C 2,C 1,C 0) -0.21 0.000043 0.00 -0.20 + 57. D(H 6,C 2,C 1,H 5) -0.09 0.000002 0.03 -0.06 + 58. D(H 6,C 2,C 1,C 0) 179.87 0.000022 0.02 179.88 + 59. D(C 4,C 3,C 2,H 6) -179.74 -0.000070 -0.05 -179.79 + 60. D(C 4,C 3,C 2,C 1) 0.33 -0.000091 -0.04 0.29 + 61. D(C 8,C 3,C 2,H 6) 0.68 0.000142 -0.02 0.66 + 62. D(C 8,C 3,C 2,C 1) -179.25 0.000120 -0.01 -179.26 + 63. D(H 7,C 4,C 3,C 2) 179.32 0.000067 0.06 179.38 + 64. D(H 7,C 4,C 3,C 8) -1.11 -0.000153 0.02 -1.09 + 65. D(C 18,C 4,C 3,C 2) -0.18 0.000091 0.04 -0.14 + 66. D(C 18,C 4,C 3,C 8) 179.38 -0.000129 0.01 179.39 + 67. D(C 9,C 8,C 3,C 2) 163.64 -0.000673 -0.00 163.64 C + 68. D(C 9,C 8,C 3,C 4) -15.92 -0.000450 0.03 -15.89 + 69. D(H 11,C 8,C 3,C 2) -14.58 -0.000286 -0.06 -14.64 + 70. D(H 11,C 8,C 3,C 4) 165.86 -0.000064 -0.02 165.84 + 71. D(H 10,C 9,C 8,C 3) 0.62 0.000154 0.07 0.69 + 72. D(H 10,C 9,C 8,H 11) 178.76 -0.000249 0.14 178.89 + 73. D(H 12,C 9,C 8,C 3) -179.27 0.000143 0.08 -179.19 + 74. D(H 12,C 9,C 8,H 11) -1.13 -0.000261 0.14 -0.99 + 75. D(H 14,C 13,C 0,C 1) 179.56 0.000001 0.04 179.59 + 76. D(H 14,C 13,C 0,C 18) -0.27 -0.000011 0.01 -0.26 + 77. D(C 15,C 13,C 0,C 1) -0.48 0.000003 0.03 -0.45 + 78. D(C 15,C 13,C 0,C 18) 179.69 -0.000009 0.00 179.69 + 79. D(H 16,C 15,C 13,C 0) 0.02 -0.000001 0.00 0.02 + 80. D(H 16,C 15,C 13,H 14) 179.97 0.000002 -0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000003 0.00 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000001 -0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.21 -0.000007 -0.03 0.19 + 84. D(H 19,C 18,C 4,C 3) 179.82 -0.000026 -0.01 179.81 + 85. D(H 19,C 18,C 0,C 1) -179.69 -0.000024 -0.02 -179.72 + 86. D(H 19,C 18,C 0,C 13) 0.14 -0.000013 0.00 0.14 + 87. D(C 0,C 18,C 4,C 3) -0.09 -0.000043 -0.01 -0.09 + 88. D(C 4,C 18,C 0,C 13) -179.95 0.000003 0.00 -179.95 + 89. D(C 0,C 18,C 4,H 7) -179.60 -0.000019 -0.03 -179.62 + 90. D(H 19,C 18,C 4,H 7) 0.31 -0.000003 -0.03 0.28 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.337297 -1.364237 -0.106145 + C -0.911927 -0.967069 0.372906 + C -1.256699 0.369836 0.427725 + C -0.370094 1.364763 0.011789 + C 0.877642 0.968446 -0.468920 + H -1.624726 -1.708749 0.706291 + H -2.232465 0.653054 0.801507 + H 1.586386 1.711141 -0.809278 + C -0.782199 2.800556 0.105681 + C 0.012314 3.844732 0.047292 + H 1.081050 3.762724 -0.090097 + H -1.844316 2.952897 0.263461 + H -0.371937 4.851334 0.137223 + C 0.759595 -2.797232 -0.188640 + H 1.756673 -2.943858 -0.588996 + C 0.056460 -3.847968 0.167893 + H -0.942211 -3.779876 0.574462 + H 0.453245 -4.848772 0.068838 + C 1.221267 -0.369283 -0.526510 + H 2.194643 -0.652440 -0.906483 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.637398 -2.578034 -0.200584 + 1 C 6.0000 0 12.011 -1.723292 -1.827495 0.704689 + 2 C 6.0000 0 12.011 -2.374817 0.698888 0.808282 + 3 C 6.0000 0 12.011 -0.699376 2.579028 0.022279 + 4 C 6.0000 0 12.011 1.658504 1.830097 -0.886130 + 5 H 1.0000 0 1.008 -3.070287 -3.229068 1.334696 + 6 H 1.0000 0 1.008 -4.218747 1.234093 1.514629 + 7 H 1.0000 0 1.008 2.997836 3.233587 -1.529313 + 8 C 6.0000 0 12.011 -1.478142 5.292284 0.199709 + 9 C 6.0000 0 12.011 0.023271 7.265491 0.089368 + 10 H 1.0000 0 1.008 2.042888 7.110518 -0.170258 + 11 H 1.0000 0 1.008 -3.485252 5.580167 0.497869 + 12 H 1.0000 0 1.008 -0.702858 9.167694 0.259313 + 13 C 6.0000 0 12.011 1.435426 -5.286003 -0.356477 + 14 H 1.0000 0 1.008 3.319630 -5.563085 -1.113041 + 15 C 6.0000 0 12.011 0.106695 -7.271607 0.317271 + 16 H 1.0000 0 1.008 -1.780520 -7.142930 1.085575 + 17 H 1.0000 0 1.008 0.856509 -9.162851 0.130086 + 18 C 6.0000 0 12.011 2.307861 -0.697843 -0.994959 + 19 H 1.0000 0 1.008 4.147274 -1.232933 -1.713004 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395632733051 0.00000000 0.00000000 + C 2 1 0 1.381732969525 120.81781731 0.00000000 + C 3 2 1 1.396048706594 121.28295006 359.79658116 + C 4 3 2 1.394630382046 117.92798700 0.29272903 + H 2 1 3 1.081350187482 120.04377721 179.94220657 + H 3 2 1 1.082610276641 119.45327213 179.88151395 + H 5 4 3 1.081553128450 119.97422605 179.38111599 + C 4 3 2 1.496712658450 119.34798638 180.74534624 + C 9 4 3 1.313379109727 126.39281662 163.63635804 + H 10 9 4 1.080646023411 122.92832670 0.69165488 + H 9 4 3 1.084525086295 114.42665965 345.36047483 + H 10 9 4 1.081195747194 121.43225350 180.80591405 + C 1 2 3 1.496201063448 122.96458568 180.10359729 + H 14 1 2 1.084411501816 114.16539583 179.59372302 + C 14 1 2 1.313605699920 126.87372483 359.54842079 + H 16 14 1 1.080407030912 123.12719234 0.00000000 + H 16 14 1 1.081137190405 121.27435546 180.02853755 + C 5 4 3 1.382357670066 120.78083337 359.85555446 + H 19 5 4 1.082597324178 119.42156538 179.80983951 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637363649002 0.00000000 0.00000000 + C 2 1 0 2.611096902611 120.81781731 0.00000000 + C 3 2 1 2.638149725077 121.28295006 359.79658116 + C 4 3 2 2.635469480113 117.92798700 0.29272903 + H 2 1 3 2.043455709205 120.04377721 179.94220657 + H 3 2 1 2.045836932619 119.45327213 179.88151395 + H 5 4 3 2.043839212056 119.97422605 179.38111599 + C 4 3 2 2.828377025643 119.34798638 180.74534624 + C 9 4 3 2.481926827398 126.39281662 163.63635804 + H 10 9 4 2.042125031957 122.92832670 0.69165488 + H 9 4 3 2.049455398464 114.42665965 345.36047483 + H 10 9 4 2.043163859357 121.43225350 180.80591405 + C 1 2 3 2.827410251199 122.96458568 180.10359729 + H 14 1 2 2.049240754907 114.16539583 179.59372302 + C 14 1 2 2.482355020806 126.87372483 359.54842079 + H 16 14 1 2.041673401588 123.12719234 0.00000000 + H 16 14 1 2.043053203063 121.27435546 180.02853755 + C 5 4 3 2.612277415550 120.78083337 359.85555446 + H 19 5 4 2.045812456012 119.42156538 179.80983951 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.2002399039 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.777766125326 Eh + Energy Change : -379.777766125326 Eh + MAX-DP : 0.000357715205 + RMS-DP : 0.000015247812 + Orbital gradient : 0.000105878850 + Orbital Rotation : 0.000105878850 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.777766542428 Eh + Energy Change : -0.000000417102 Eh + MAX-DP : 0.000213148286 + RMS-DP : 0.000008925749 + Orbital gradient : 0.000043518692 + Orbital Rotation : 0.000062224409 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.777766658926 Eh + Energy Change : -0.000000116498 Eh + MAX-DP : 0.000131543074 + RMS-DP : 0.000005685284 + Orbital gradient : 0.000019256233 + Orbital Rotation : 0.000044969446 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.777766681481 Eh + Energy Change : -0.000000022555 Eh + MAX-DP : 0.000010640943 + RMS-DP : 0.000000698292 + Orbital gradient : 0.000003791082 + Orbital Rotation : 0.000008867225 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77776668 Eh -10334.27842 eV + +Components: +Nuclear Repulsion : 452.20023990 Eh 12304.99410 eV +Electronic Energy : -831.97800659 Eh -22639.27252 eV +One Electron Energy: -1412.31264060 Eh -38430.98074 eV +Two Electron Energy: 580.33463401 Eh 15791.70823 eV + +Virial components: +Potential Energy : -756.57809366 Eh -20587.53658 eV +Kinetic Energy : 376.80032698 Eh 10253.25816 eV +Virial Ratio : 2.00790190 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4126e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0124e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0481e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.0388e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4157e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040818 -300.4359 + 1 2.0000 -11.040683 -300.4323 + 2 2.0000 -11.032409 -300.2071 + 3 2.0000 -11.032272 -300.2034 + 4 2.0000 -11.028888 -300.1113 + 5 2.0000 -11.028654 -300.1049 + 6 2.0000 -11.028278 -300.0947 + 7 2.0000 -11.028244 -300.0938 + 8 2.0000 -11.018022 -299.8156 + 9 2.0000 -11.017812 -299.8099 + 10 2.0000 -1.106602 -30.1122 + 11 2.0000 -1.031726 -28.0747 + 12 2.0000 -0.988446 -26.8970 + 13 2.0000 -0.960797 -26.1446 + 14 2.0000 -0.922550 -25.1039 + 15 2.0000 -0.805859 -21.9285 + 16 2.0000 -0.771274 -20.9874 + 17 2.0000 -0.732830 -19.9413 + 18 2.0000 -0.707273 -19.2459 + 19 2.0000 -0.639110 -17.3911 + 20 2.0000 -0.614793 -16.7294 + 21 2.0000 -0.577594 -15.7171 + 22 2.0000 -0.563849 -15.3431 + 23 2.0000 -0.562787 -15.3142 + 24 2.0000 -0.532616 -14.4932 + 25 2.0000 -0.509131 -13.8542 + 26 2.0000 -0.498391 -13.5619 + 27 2.0000 -0.475834 -12.9481 + 28 2.0000 -0.448869 -12.2143 + 29 2.0000 -0.426280 -11.5997 + 30 2.0000 -0.417991 -11.3741 + 31 2.0000 -0.384668 -10.4674 + 32 2.0000 -0.326859 -8.8943 + 33 2.0000 -0.285491 -7.7686 + 34 2.0000 -0.233988 -6.3671 + 35 0.0000 0.208417 5.6713 + 36 0.0000 0.273101 7.4315 + 37 0.0000 0.318798 8.6749 + 38 0.0000 0.403366 10.9762 + 39 0.0000 0.534778 14.5520 + 40 0.0000 0.568741 15.4762 + 41 0.0000 0.585285 15.9264 + 42 0.0000 0.632407 17.2087 + 43 0.0000 0.636214 17.3123 + 44 0.0000 0.683240 18.5919 + 45 0.0000 0.686665 18.6851 + 46 0.0000 0.692330 18.8393 + 47 0.0000 0.721515 19.6334 + 48 0.0000 0.730417 19.8757 + 49 0.0000 0.766549 20.8588 + 50 0.0000 0.829766 22.5791 + 51 0.0000 0.855473 23.2786 + 52 0.0000 0.884383 24.0653 + 53 0.0000 0.916414 24.9369 + 54 0.0000 0.949692 25.8424 + 55 0.0000 0.965185 26.2640 + 56 0.0000 1.023540 27.8520 + 57 0.0000 1.067351 29.0441 + 58 0.0000 1.146427 31.1959 + 59 0.0000 1.164263 31.6812 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.04082 -11.04068 -11.03241 -11.03227 -11.02889 -11.02865 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.263963 0.956155 -0.000279 0.014745 -0.007564 0.006168 + 0C 2s -0.009720 0.035005 -0.000045 -0.005320 -0.005536 0.005411 + 0C 1pz -0.000002 -0.000028 0.000001 0.000155 -0.001575 -0.000082 + 0C 1px 0.000078 -0.000114 -0.000004 -0.001009 0.004011 -0.000085 + 0C 1py -0.000433 0.000980 0.000014 0.004077 -0.000682 0.001835 + 1C 1s -0.004735 0.010440 0.001490 -0.004354 0.893157 -0.310917 + 1C 2s 0.001922 -0.006493 0.000078 -0.000010 0.030751 -0.011435 + 1C 1pz -0.000403 0.001502 -0.000019 0.000023 -0.000369 0.000050 + 1C 1px 0.001046 -0.003903 0.000027 -0.000052 0.000987 -0.000117 + 1C 1py -0.000315 0.001180 0.000027 -0.000017 -0.000501 -0.000035 + 2C 1s 0.010892 0.001084 0.004978 -0.001415 0.309776 -0.015844 + 2C 2s -0.006633 -0.001724 0.000116 -0.000085 0.004763 0.001517 + 2C 1pz 0.001316 0.000381 -0.000000 0.000016 0.000070 -0.000107 + 2C 1px -0.002825 -0.000820 0.000063 -0.000043 -0.000753 0.000496 + 2C 1py -0.003056 -0.000863 0.000043 0.000012 0.003759 -0.001497 + 3C 1s 0.956124 0.264080 -0.014823 0.000314 0.000888 0.007486 + 3C 2s 0.035038 0.009620 0.005310 0.000029 -0.000184 0.006260 + 3C 1pz 0.000026 0.000016 0.000247 0.000000 -0.000768 -0.001264 + 3C 1px 0.000168 -0.000001 -0.000969 -0.000002 0.001802 0.003299 + 3C 1py -0.001058 -0.000130 0.004088 0.000003 0.000648 -0.001194 + 4C 1s 0.011330 0.001308 0.004138 -0.001441 -0.251116 -0.835065 + 4C 2s -0.006577 -0.001687 0.000005 -0.000071 -0.008068 -0.027657 + 4C 1pz -0.001503 -0.000427 0.000005 -0.000013 -0.000171 -0.000311 + 4C 1px 0.003889 0.001103 -0.000068 0.000030 0.000493 0.001015 + 4C 1py -0.001172 -0.000334 -0.000011 0.000024 -0.000345 -0.001229 + 5H 1s -0.000065 -0.000018 -0.000001 -0.000145 -0.006134 0.002260 + 6H 1s 0.000026 -0.000065 0.000032 0.000002 -0.002014 0.000198 + 7H 1s 0.000020 -0.000064 0.000159 -0.000000 0.001631 0.005769 + 8C 1s -0.013166 -0.003929 -0.991546 0.001440 0.001617 -0.004821 + 8C 2s -0.006200 -0.001767 -0.035922 0.000045 0.000020 -0.000349 + 8C 1pz 0.000264 0.000075 -0.000070 0.000000 -0.000018 -0.000002 + 8C 1px -0.001184 -0.000336 -0.000735 -0.000000 0.000039 -0.000003 + 8C 1py 0.003860 0.001097 -0.001244 0.000007 0.000074 0.000035 + 9C 1s -0.000866 -0.000223 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0.571317 -0.191244 + 19H 1s 0.142360 0.208520 0.035377 0.025014 -0.013561 -0.269468 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002545 + 1 C : -0.063485 + 2 C : -0.062972 + 3 C : 0.003145 + 4 C : -0.064073 + 5 H : 0.063372 + 6 H : 0.061246 + 7 H : 0.063508 + 8 C : -0.057099 + 9 C : -0.131634 + 10 H : 0.062526 + 11 H : 0.061165 + 12 H : 0.064381 + 13 C : -0.057013 + 14 H : 0.060741 + 15 C : -0.131704 + 16 H : 0.062244 + 17 H : 0.064430 + 18 C : -0.062493 + 19 H : 0.061170 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115731 s : 3.115731 + pz : 0.986232 p : 2.881724 + px : 0.958118 + py : 0.937374 + 1 C s : 3.124171 s : 3.124171 + pz : 0.997516 p : 2.939314 + px : 0.971491 + py : 0.970307 + 2 C s : 3.125773 s : 3.125773 + pz : 0.999060 p : 2.937198 + px : 0.980950 + py : 0.957189 + 3 C s : 3.115881 s : 3.115881 + pz : 0.986325 p : 2.880974 + px : 0.957217 + py : 0.937433 + 4 C s : 3.124295 s : 3.124295 + pz : 1.000158 p : 2.939778 + px : 0.969330 + py : 0.970290 + 5 H s : 0.936628 s : 0.936628 + 6 H s : 0.938754 s : 0.938754 + 7 H s : 0.936492 s : 0.936492 + 8 C s : 3.131805 s : 3.131805 + pz : 0.993039 p : 2.925295 + px : 0.985991 + py : 0.946264 + 9 C s : 3.141136 s : 3.141136 + pz : 1.009677 p : 2.990498 + px : 0.992685 + py : 0.988136 + 10 H s : 0.937474 s : 0.937474 + 11 H s : 0.938835 s : 0.938835 + 12 H s : 0.935619 s : 0.935619 + 13 C s : 3.131771 s : 3.131771 + pz : 0.992767 p : 2.925242 + px : 0.986110 + py : 0.946364 + 14 H s : 0.939259 s : 0.939259 + 15 C s : 3.140874 s : 3.140874 + pz : 1.007286 p : 2.990830 + px : 0.995346 + py : 0.988197 + 16 H s : 0.937756 s : 0.937756 + 17 H s : 0.935570 s : 0.935570 + 18 C s : 3.126130 s : 3.126130 + pz : 0.998308 p : 2.936363 + px : 0.980353 + py : 0.957701 + 19 H s : 0.938830 s : 0.938830 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0036 B( 0-C , 2-C ) : -0.0589 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0509 B( 0-C , 13-C ) : 0.8090 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0072 B( 0-C , 19-H ) : -0.0527 B( 1-C , 2-C ) : 1.0318 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7900 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0668 B( 2-C , 3-C ) : 1.0057 B( 2-C , 4-C ) : -0.0667 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7897 B( 2-C , 8-C ) : -0.0586 +B( 3-C , 4-C ) : 1.0052 B( 3-C , 6-H ) : -0.0527 B( 3-C , 7-H ) : -0.0512 +B( 3-C , 8-C ) : 0.8076 B( 3-C , 9-C ) : -0.0502 B( 3-C , 11-H ) : -0.0525 +B( 3-C , 18-C ) : -0.0591 B( 4-C , 7-H ) : 0.7899 B( 4-C , 8-C ) : -0.0503 +B( 4-C , 18-C ) : 1.0302 B( 4-C , 19-H ) : -0.0526 B( 7-H , 18-C ) : -0.0527 +B( 8-C , 9-C ) : 1.2075 B( 8-C , 10-H ) : -0.0505 B( 8-C , 11-H ) : 0.7853 +B( 8-C , 12-H ) : -0.0511 B( 9-C , 10-H ) : 0.7847 B( 9-C , 11-H ) : -0.0586 +B( 9-C , 12-H ) : 0.7885 B( 13-C , 14-H ) : 0.7860 B( 13-C , 15-C ) : 1.2069 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0593 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7897 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.009838 + 1 C : -0.034170 + 2 C : -0.034203 + 3 C : 0.010647 + 4 C : -0.034806 + 5 H : 0.031668 + 6 H : 0.029488 + 7 H : 0.031697 + 8 C : -0.023116 + 9 C : -0.075365 + 10 H : 0.032814 + 11 H : 0.029270 + 12 H : 0.033743 + 13 C : -0.023148 + 14 H : 0.028894 + 15 C : -0.075515 + 16 H : 0.032697 + 17 H : 0.033788 + 18 C : -0.033667 + 19 H : 0.029446 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011592 s : 3.011592 + pz : 0.993037 p : 2.978570 + px : 1.002786 + py : 0.982747 + 1 C s : 3.006194 s : 3.006194 + pz : 1.003573 p : 3.027976 + px : 1.009566 + py : 1.014837 + 2 C s : 3.008040 s : 3.008040 + pz : 1.004489 p : 3.026163 + px : 1.010031 + py : 1.011643 + 3 C s : 3.011638 s : 3.011638 + pz : 0.992574 p : 2.977715 + px : 1.002385 + py : 0.982756 + 4 C s : 3.006299 s : 3.006299 + pz : 1.006209 p : 3.028507 + px : 1.007569 + py : 1.014730 + 5 H s : 0.968332 s : 0.968332 + 6 H s : 0.970512 s : 0.970512 + 7 H s : 0.968303 s : 0.968303 + 8 C s : 3.012902 s : 3.012902 + pz : 0.993265 p : 3.010214 + px : 1.019133 + py : 0.997816 + 9 C s : 3.007927 s : 3.007927 + pz : 1.010917 p : 3.067438 + px : 1.026572 + py : 1.029949 + 10 H s : 0.967186 s : 0.967186 + 11 H s : 0.970730 s : 0.970730 + 12 H s : 0.966257 s : 0.966257 + 13 C s : 3.012978 s : 3.012978 + pz : 0.997617 p : 3.010170 + px : 1.014707 + py : 0.997847 + 14 H s : 0.971106 s : 0.971106 + 15 C s : 3.007733 s : 3.007733 + pz : 1.013561 p : 3.067782 + px : 1.023990 + py : 1.030230 + 16 H s : 0.967303 s : 0.967303 + 17 H s : 0.966212 s : 0.966212 + 18 C s : 3.008388 s : 3.008388 + pz : 1.003842 p : 3.025279 + px : 1.009359 + py : 1.012078 + 19 H s : 0.970554 s : 0.970554 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3992 B( 0-C , 3-C ) : 0.1060 B( 0-C , 13-C ) : 1.0477 +B( 0-C , 18-C ) : 1.4011 B( 1-C , 2-C ) : 1.4663 B( 1-C , 4-C ) : 0.1065 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.3988 B( 2-C , 6-H ) : 0.9786 +B( 2-C , 18-C ) : 0.1057 B( 3-C , 4-C ) : 1.4030 B( 3-C , 8-C ) : 1.0453 +B( 4-C , 7-H ) : 0.9771 B( 4-C , 18-C ) : 1.4629 B( 8-C , 9-C ) : 1.9538 +B( 8-C , 11-H ) : 0.9757 B( 9-C , 10-H ) : 0.9816 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9511 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04082 -11.04068 -11.03241 -11.03227 -11.02889 -11.02865 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.1 92.8 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 80.9 9.8 + 2 C s 0.0 0.0 0.0 0.0 9.7 0.0 + 3 C s 92.8 7.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 6.4 70.7 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 2.8 19.3 + + 6 7 8 9 10 11 + -11.02828 -11.02824 -11.01802 -11.01781 -1.10660 -1.03173 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 6.9 2.3 0.0 0.0 11.9 2.1 + 1 C pz 0.0 0.0 0.0 0.0 0.2 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.8 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 2 C s 58.9 31.2 0.0 0.0 12.0 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H s 0.1 3.3 1.0 3.1 1.7 0.6 + 6 H s 0.2 3.9 0.4 0.1 7.0 0.4 + 7 H s 0.1 3.2 1.0 3.1 1.6 0.6 + 8 C s 14.9 0.0 2.4 2.6 0.1 7.9 + 8 C px 0.6 0.1 0.2 1.2 0.5 3.3 + 8 C py 1.4 0.1 5.5 5.0 1.4 0.8 + 9 C s 14.9 0.1 10.9 5.5 1.2 5.8 + 9 C px 0.7 0.0 0.3 0.3 0.0 3.3 + 9 C py 1.2 0.0 0.1 0.6 0.6 2.7 +10 H s 2.4 0.1 2.0 2.7 0.2 6.1 +11 H s 2.6 0.0 0.5 1.8 0.2 6.9 +12 H s 2.5 0.0 2.7 2.5 1.1 3.9 +13 C s 15.0 0.0 2.4 2.6 0.1 7.7 +13 C pz 0.1 0.0 0.1 0.3 0.1 0.5 +13 C px 0.5 0.1 0.1 1.0 0.6 2.6 +13 C py 1.4 0.1 5.6 5.0 1.4 0.8 +14 H s 2.6 0.0 0.5 1.8 0.2 6.6 +15 C s 15.0 0.2 10.9 5.5 1.2 5.7 +15 C pz 0.1 0.0 0.1 0.1 0.0 0.6 +15 C px 0.6 0.0 0.3 0.3 0.1 2.6 +15 C py 1.2 0.0 0.1 0.6 0.6 2.7 +16 H s 2.4 0.1 2.0 2.8 0.1 6.0 +17 H s 2.5 0.0 2.7 2.5 1.1 3.8 +18 C s 1.9 18.1 1.9 0.0 9.7 1.9 +18 C pz 0.0 0.0 0.1 0.1 0.3 0.0 +18 C px 0.1 0.0 0.2 0.1 1.7 0.0 +18 C py 0.4 1.1 3.1 7.4 0.2 0.0 +19 H s 0.2 3.9 0.4 0.1 6.9 0.5 + + 18 19 20 21 22 23 + -0.70727 -0.63911 -0.61479 -0.57759 -0.56385 -0.56279 + 2.00000 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0.2 0.0 0.0 + 9 C pz 0.0 0.1 0.1 0.0 0.1 0.0 + 9 C px 1.4 8.4 1.9 1.1 5.2 4.7 + 9 C py 1.8 0.0 8.0 2.3 11.9 7.3 +10 H s 2.2 5.5 0.7 0.6 3.4 3.0 +11 H s 2.9 4.1 3.9 0.1 1.6 1.8 +12 H s 2.1 0.1 5.7 1.1 9.6 2.1 +13 C s 2.8 1.0 0.2 0.0 0.1 0.3 +13 C pz 0.2 0.3 1.2 0.0 1.1 0.5 +13 C px 1.0 3.1 8.1 0.0 4.3 3.3 +13 C py 0.0 5.2 1.1 3.0 5.4 0.5 +14 H s 3.0 3.9 4.0 0.1 1.9 1.3 +15 C s 2.5 0.3 0.1 0.2 0.0 0.0 +15 C pz 0.3 1.3 0.2 0.2 0.8 0.6 +15 C px 1.1 7.4 2.0 0.8 3.3 5.6 +15 C py 1.9 0.0 7.9 2.8 7.5 10.4 +16 H s 2.2 5.7 0.7 0.5 2.8 3.9 +17 H s 2.2 0.1 5.7 1.4 2.2 9.0 +18 C s 0.1 0.2 0.3 1.8 0.1 0.2 +18 C pz 1.1 0.4 0.0 1.3 0.0 0.0 +18 C px 5.2 3.8 0.2 6.9 0.1 0.0 +18 C py 2.3 2.9 5.7 1.0 3.0 0.1 +19 H s 2.0 3.4 1.4 8.1 0.2 0.2 + + 24 25 26 27 28 29 + -0.53262 -0.50913 -0.49839 -0.47583 -0.44887 -0.42628 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.4 0.0 0.2 0.0 + 0 C pz 0.1 1.3 0.2 13.3 0.0 2.2 + 0 C px 0.8 2.2 0.5 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C s 0.0 0.0 0.4 0.0 0.0 0.2 +13 C pz 0.0 0.7 1.1 3.6 1.2 0.0 +13 C px 0.1 4.2 4.7 0.6 5.8 0.1 +13 C py 0.5 5.2 1.8 0.0 3.8 2.7 +14 H s 0.0 2.9 5.4 0.0 7.5 0.2 +15 C pz 0.1 0.4 1.8 1.3 0.5 0.2 +15 C px 0.7 0.8 11.4 0.1 5.4 0.3 +15 C py 0.0 8.8 0.0 0.2 2.5 1.3 +16 H s 0.4 0.4 9.1 0.0 5.9 0.0 +17 H s 0.0 3.2 2.2 0.1 5.7 0.5 +18 C s 0.4 0.2 0.1 0.0 0.0 0.0 +18 C pz 2.1 0.0 0.1 12.9 0.0 0.6 +18 C px 13.2 0.9 2.2 1.2 0.8 5.0 +18 C py 2.1 6.7 2.9 0.0 0.1 6.1 +19 H s 8.8 0.0 3.0 0.0 0.2 2.7 + + 30 31 32 33 34 35 + -0.41799 -0.38467 -0.32686 -0.28549 -0.23399 0.20842 + 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 0.0 0.0 0.0 0.0 0.0 + 0 C pz 1.0 10.4 0.1 0.0 16.6 16.1 + 0 C px 3.8 2.2 0.0 0.0 2.7 2.6 + 0 C py 5.3 0.0 0.0 0.0 0.1 0.1 + 1 C pz 0.3 1.6 2.7 21.6 5.2 5.7 + 1 C px 4.9 0.1 0.4 3.5 0.9 0.9 + 1 C py 4.0 0.0 0.0 0.1 0.0 0.0 + 2 C pz 0.2 2.3 2.4 21.4 5.1 4.2 + 2 C px 2.2 0.1 0.6 3.4 0.9 0.7 + 2 C py 3.7 0.0 0.1 0.1 0.0 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-------- + 0 C s 1.5 0.6 4.0 0.7 1.0 10.0 + 0 C pz 0.2 0.0 0.3 0.0 0.1 0.0 + 0 C px 0.4 0.1 1.4 0.1 1.0 0.1 + 0 C py 9.1 0.1 1.6 0.0 1.4 0.1 + 1 C s 0.1 0.4 11.9 0.8 0.3 3.6 + 1 C pz 0.7 0.0 0.0 0.0 0.2 0.1 + 1 C px 3.1 0.3 0.0 0.2 1.8 1.4 + 1 C py 6.6 0.4 0.2 0.3 0.8 1.2 + 2 C s 1.0 2.6 5.4 0.0 3.0 4.6 + 2 C pz 0.3 0.0 0.0 0.0 0.8 0.0 + 2 C px 1.0 0.0 0.1 0.0 5.3 0.3 + 2 C py 2.1 1.2 0.7 0.0 2.5 2.7 + 3 C s 2.0 0.0 0.0 3.9 1.0 13.6 + 3 C pz 0.1 0.5 0.2 0.3 0.1 0.0 + 3 C px 0.2 0.3 0.4 0.3 1.4 0.0 + 3 C py 7.9 1.3 0.4 1.1 1.0 0.1 + 4 C s 0.0 0.4 0.9 10.6 0.6 6.0 + 4 C pz 0.4 0.2 0.0 0.1 0.3 0.1 + 4 C px 1.4 2.2 0.0 0.2 1.7 1.2 + 4 C py 3.5 3.4 0.1 0.3 0.6 1.8 + 5 H s 10.7 1.1 3.7 1.1 0.0 1.0 + 6 H s 1.7 2.0 2.4 0.0 14.0 3.6 + 7 H s 5.0 6.5 0.0 4.9 0.0 2.5 + 8 C s 3.6 6.6 0.0 3.5 3.4 7.4 + 8 C px 0.6 4.8 0.0 1.8 1.0 0.7 + 8 C py 4.5 0.2 0.3 2.3 0.0 0.6 + 9 C s 0.6 0.3 2.4 18.4 0.5 4.2 + 9 C pz 0.0 0.2 0.0 0.0 0.0 0.0 + 9 C px 1.1 3.7 0.4 3.6 1.4 0.0 + 9 C py 1.3 1.4 0.0 3.4 1.4 0.6 +10 H s 0.6 5.1 2.1 14.7 2.8 1.4 +11 H s 0.0 14.2 0.0 3.8 4.5 5.0 +12 H s 4.0 1.6 0.7 11.0 0.9 3.6 +13 C s 8.5 1.3 2.1 1.6 3.5 5.4 +13 C pz 0.1 0.5 0.3 0.1 0.2 0.1 +13 C px 0.1 3.9 0.9 0.4 1.0 0.5 +13 C py 4.2 0.4 2.8 0.1 0.1 0.7 +14 H s 3.6 8.6 2.4 1.5 4.8 3.7 +15 C s 1.3 0.0 19.1 0.9 0.0 2.1 +15 C pz 0.0 0.6 0.7 0.0 0.1 0.0 +15 C px 0.0 3.9 3.5 0.1 0.9 0.0 +15 C py 0.3 2.1 1.9 0.9 2.0 0.4 +16 H s 0.3 4.9 16.9 0.5 1.3 0.6 +17 H s 1.7 3.8 8.4 1.4 2.1 2.1 +18 C s 0.0 3.8 0.8 3.3 4.5 2.5 +18 C pz 0.2 0.1 0.0 0.0 0.7 0.0 +18 C px 0.8 0.3 0.0 0.0 5.4 0.2 +18 C py 3.3 0.0 0.2 0.8 2.5 2.0 +19 H s 0.2 3.9 0.1 0.8 15.9 2.1 + + 48 49 50 51 52 53 + 0.73042 0.76655 0.82977 0.85547 0.88438 0.91641 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 5.1 1.1 6.0 0.0 0.0 3.3 + 0 C pz 0.1 0.6 0.0 1.4 0.2 0.4 + 0 C px 0.4 3.1 0.8 8.4 1.3 2.3 + 0 C py 0.2 0.1 11.1 0.3 0.1 0.1 + 1 C s 4.7 8.8 2.3 1.0 0.1 8.1 + 1 C pz 0.1 0.1 0.5 0.2 1.5 0.3 + 1 C px 0.4 0.9 2.7 2.4 6.6 2.8 + 1 C py 1.7 0.7 0.0 6.2 8.1 3.3 + 2 C s 1.9 12.7 0.3 9.9 0.2 0.7 + 2 C pz 0.1 0.0 1.1 0.0 1.1 0.3 + 2 C px 0.2 0.1 6.5 0.0 8.2 0.5 + 2 C py 0.5 0.2 1.2 0.2 1.4 16.4 + 3 C s 2.1 1.5 5.8 0.0 0.0 3.1 + 3 C pz 0.1 0.7 0.0 1.8 0.4 0.4 + 3 C px 0.2 3.3 0.8 7.6 1.7 2.2 + 3 C py 0.2 0.2 10.9 0.4 0.1 0.2 + 4 C s 4.1 8.0 2.2 1.2 0.2 8.1 + 4 C pz 0.3 0.1 0.4 0.1 1.5 0.3 + 4 C px 1.0 0.7 2.7 1.7 7.2 2.7 + 4 C py 0.9 1.0 0.0 7.0 6.8 3.6 + 5 H s 7.8 3.7 0.0 0.6 8.5 1.8 + 6 H s 0.3 2.3 2.3 2.7 5.5 0.1 + 7 H s 7.5 2.8 0.0 1.2 8.1 1.6 + 8 C s 2.2 1.5 3.9 0.5 2.4 3.3 + 8 C px 0.2 0.0 1.0 2.8 0.4 0.3 + 8 C py 0.1 0.1 0.0 0.1 0.4 0.3 + 9 C s 8.1 1.9 0.1 0.1 1.2 0.1 + 9 C px 0.6 0.3 3.4 0.4 0.1 2.3 + 9 C py 0.4 4.3 0.7 6.8 2.2 0.3 +10 H s 6.0 1.5 1.6 0.6 0.3 1.3 +11 H s 1.8 0.2 2.4 1.1 0.1 1.8 +12 H s 3.5 4.7 2.0 3.7 0.2 0.0 +13 C s 4.7 1.2 3.8 0.8 2.5 3.5 +13 C pz 0.1 0.0 0.1 0.5 0.0 0.0 +13 C px 0.4 0.0 0.8 2.5 0.1 0.2 +13 C py 0.0 0.1 0.0 0.1 0.5 0.2 +14 H s 3.5 0.1 2.3 1.0 0.3 1.6 +15 C s 9.9 3.0 0.1 0.2 1.3 0.0 +15 C pz 0.1 0.1 0.5 0.0 0.0 0.3 +15 C px 0.4 0.2 3.1 0.4 0.1 1.7 +15 C py 0.4 4.8 0.7 7.7 1.7 0.5 +16 H s 6.8 2.3 1.7 0.6 0.3 1.2 +17 H s 4.1 5.9 2.1 3.9 0.1 0.0 +18 C s 4.7 12.3 0.4 9.4 0.0 0.8 +18 C pz 0.0 0.0 1.2 0.0 1.2 0.3 +18 C px 0.1 0.1 6.5 0.0 8.2 0.3 +18 C py 1.0 0.3 1.3 0.2 1.3 17.0 +19 H s 1.3 2.4 2.3 2.2 6.1 0.0 + + 54 55 56 57 58 59 + 0.94969 0.96518 1.02354 1.06735 1.14643 1.16426 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.9 0.1 0.2 0.5 0.0 2.0 + 0 C pz 0.2 0.0 0.1 0.8 2.1 0.1 + 0 C px 1.1 0.6 0.4 4.1 12.1 1.4 + 0 C py 0.3 5.1 4.2 0.6 0.5 11.0 + 1 C s 0.6 0.8 0.3 0.5 0.0 3.0 + 1 C pz 0.5 0.1 0.0 0.0 0.7 1.1 + 1 C px 4.1 1.3 0.1 0.1 5.7 5.2 + 1 C py 1.4 1.7 5.9 0.9 4.5 4.5 + 2 C s 0.4 0.6 0.3 2.1 0.0 2.4 + 2 C pz 0.2 0.3 0.1 0.2 0.3 1.2 + 2 C px 1.0 2.4 0.1 0.8 0.7 8.2 + 2 C py 0.8 3.1 5.4 0.7 9.1 0.7 + 3 C s 8.1 0.1 0.2 0.4 0.0 2.1 + 3 C pz 0.2 0.2 0.2 0.5 1.8 0.0 + 3 C px 1.1 0.8 0.3 4.9 12.1 1.1 + 3 C py 0.4 5.0 4.3 0.8 0.3 11.0 + 4 C s 0.6 0.5 0.4 0.5 0.1 2.9 + 4 C pz 0.6 0.1 0.0 0.0 0.8 1.1 + 4 C px 4.1 1.3 0.1 0.1 6.0 4.7 + 4 C py 1.3 1.7 6.1 1.2 4.0 4.7 + 5 H s 0.0 0.2 0.8 0.2 0.0 2.1 + 6 H s 0.5 1.4 0.0 0.0 0.0 2.0 + 7 H s 0.0 0.1 0.8 0.2 0.1 2.0 + 8 C s 0.4 1.4 2.4 4.1 0.7 0.2 + 8 C pz 0.2 0.2 0.0 0.1 0.1 0.0 + 8 C px 4.1 9.5 0.4 8.5 3.6 0.1 + 8 C py 6.2 1.3 12.8 7.0 2.9 3.3 + 9 C s 0.3 0.7 3.1 5.1 1.6 0.1 + 9 C pz 0.2 0.1 0.1 0.0 0.0 0.0 + 9 C px 8.6 2.1 8.4 3.6 1.3 1.0 + 9 C py 1.4 7.5 2.7 9.0 2.7 0.0 +10 H s 3.8 2.5 1.6 0.1 0.1 0.4 +11 H s 3.5 3.2 0.3 0.9 0.6 0.1 +12 H s 3.2 3.4 0.1 0.3 0.1 0.1 +13 C s 0.4 1.2 2.4 3.9 0.8 0.1 +13 C pz 0.4 1.3 0.1 1.5 0.7 0.0 +13 C px 3.6 8.8 0.1 6.5 3.4 0.1 +13 C py 5.7 1.4 12.5 7.2 3.0 3.7 +14 H s 3.2 3.6 0.3 0.8 0.7 0.1 +15 C s 0.2 0.7 2.9 5.0 1.8 0.2 +15 C pz 1.1 0.2 1.4 0.8 0.3 0.2 +15 C px 7.2 2.4 7.1 2.8 1.0 1.1 +15 C py 1.3 7.3 2.5 8.6 3.0 0.0 +16 H s 3.5 2.8 1.7 0.1 0.1 0.4 +17 H s 3.0 3.5 0.1 0.3 0.1 0.1 +18 C s 0.4 0.7 0.4 2.1 0.1 2.3 +18 C pz 0.2 0.3 0.1 0.1 0.4 1.2 +18 C px 1.1 2.4 0.1 0.8 1.0 7.9 +18 C py 0.7 2.5 5.7 0.5 9.1 0.9 +19 H s 0.5 1.3 0.0 0.0 0.0 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9975 6.0000 0.0025 3.9802 3.9802 0.0000 + 1 C 6.0635 6.0000 -0.0635 3.9792 3.9792 0.0000 + 2 C 6.0630 6.0000 -0.0630 3.9786 3.9786 0.0000 + 3 C 5.9969 6.0000 0.0031 3.9802 3.9802 0.0000 + 4 C 6.0641 6.0000 -0.0641 3.9790 3.9790 0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 0.0000 + 6 H 0.9388 1.0000 0.0612 0.9962 0.9962 -0.0000 + 7 H 0.9365 1.0000 0.0635 0.9960 0.9960 -0.0000 + 8 C 6.0571 6.0000 -0.0571 3.9764 3.9764 -0.0000 + 9 C 6.1316 6.0000 -0.1316 3.9751 3.9751 0.0000 + 10 H 0.9375 1.0000 0.0625 0.9961 0.9961 0.0000 + 11 H 0.9388 1.0000 0.0612 0.9963 0.9963 0.0000 + 12 H 0.9356 1.0000 0.0644 0.9959 0.9959 0.0000 + 13 C 6.0570 6.0000 -0.0570 3.9764 3.9764 0.0000 + 14 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9752 3.9752 -0.0000 + 16 H 0.9378 1.0000 0.0622 0.9961 0.9961 -0.0000 + 17 H 0.9356 1.0000 0.0644 0.9958 0.9958 0.0000 + 18 C 6.0625 6.0000 -0.0625 3.9785 3.9785 0.0000 + 19 H 0.9388 1.0000 0.0612 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3906 B( 0-C , 3-C ) : 0.1062 B( 0-C , 13-C ) : 1.0341 +B( 0-C , 18-C ) : 1.3922 B( 1-C , 2-C ) : 1.4575 B( 1-C , 4-C ) : 0.1063 +B( 1-C , 5-H ) : 0.9692 B( 2-C , 3-C ) : 1.3899 B( 2-C , 6-H ) : 0.9704 +B( 2-C , 18-C ) : 0.1055 B( 3-C , 4-C ) : 1.3945 B( 3-C , 8-C ) : 1.0318 +B( 4-C , 7-H ) : 0.9694 B( 4-C , 18-C ) : 1.4541 B( 8-C , 9-C ) : 1.9463 +B( 8-C , 11-H ) : 0.9676 B( 9-C , 10-H ) : 0.9742 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9436 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.913 sec +Sum of individual times .... 2.730 sec ( 93.7%) + +Fock matrix formation .... 2.719 sec ( 93.3%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.2%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777766682022 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.006.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.006.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.008998, 0.000406 -0.025063) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.09868 0.00932 -0.27065 +Nuclear contribution : 0.09753 -0.00440 0.27166 + ----------------------------------------- +Total Dipole Moment : -0.00115 0.00491 0.00101 + ----------------------------------------- +Magnitude (a.u.) : 0.00514 +Magnitude (Debye) : 0.01307 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.159066 0.023370 0.020429 +Rotational constants in MHz : 4768.682148 700.629625 612.445074 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.005003 -0.000978 0.000684 +x,y,z [Debye]: -0.012717 -0.002486 0.001737 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 7 * + * * + * Dihedral ( 9, 8, 3, 2) : 196.36363636 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0382744874 RMS(Int)= 0.4813932492 + Iter 1: RMS(Cart)= 0.0382744874 RMS(Int)= 0.3921607098 + Iter 2: RMS(Cart)= 0.0382744874 RMS(Int)= 0.3040718515 + Iter 3: RMS(Cart)= 0.0382744874 RMS(Int)= 0.2176441978 + Iter 4: RMS(Cart)= 0.0382744874 RMS(Int)= 0.1333226076 + Iter 5: RMS(Cart)= 0.0255142723 RMS(Int)= 0.0784642505 + Iter 6: RMS(Cart)= 0.0150158948 RMS(Int)= 0.0467266773 + Iter 7: RMS(Cart)= 0.0089421981 RMS(Int)= 0.0280272840 + Iter 8: RMS(Cart)= 0.0053636496 RMS(Int)= 0.0168845252 + Iter 9: RMS(Cart)= 0.0032312327 RMS(Int)= 0.0101986249 + Iter 10: RMS(Cart)= 0.0019517357 RMS(Int)= 0.0061700344 + Iter 11: RMS(Cart)= 0.0011807745 RMS(Int)= 0.0037364008 + Iter 12: RMS(Cart)= 0.0007150441 RMS(Int)= 0.0022639864 + Iter 13: RMS(Cart)= 0.0004332646 RMS(Int)= 0.0013722979 + Iter 14: RMS(Cart)= 0.0002626200 RMS(Int)= 0.0008319870 + Iter 15: RMS(Cart)= 0.0001592194 RMS(Int)= 0.0005044770 + Iter 16: RMS(Cart)= 0.0000965430 RMS(Int)= 0.0003059149 + Iter 17: RMS(Cart)= 0.0000585437 RMS(Int)= 0.0001855157 + Iter 18: RMS(Cart)= 0.0000355026 RMS(Int)= 0.0001125054 + Iter 19: RMS(Cart)= 0.0000215304 RMS(Int)= 0.0000682298 + Iter 20: RMS(Cart)= 0.0000130573 RMS(Int)= 0.0000413789 + Iter 21: RMS(Cart)= 0.0000079188 RMS(Int)= 0.0000250950 + Iter 22: RMS(Cart)= 0.0000048025 RMS(Int)= 0.0000152194 + Iter 23: RMS(Cart)= 0.0000029126 RMS(Int)= 0.0000092301 + Iter 24: RMS(Cart)= 0.0000017664 RMS(Int)= 0.0000055978 + Iter 25: RMS(Cart)= 0.0000010713 RMS(Int)= 0.0000033949 + Iter 26: RMS(Cart)= 0.0000006497 RMS(Int)= 0.0000020589 + Iter 27: RMS(Cart)= 0.0000003940 RMS(Int)= 0.0000012487 + Iter 28: RMS(Cart)= 0.0000002390 RMS(Int)= 0.0000007573 + Iter 29: RMS(Cart)= 0.0000001449 RMS(Int)= 0.0000004593 + Iter 30: RMS(Cart)= 0.0000000879 RMS(Int)= 0.0000002785 + Iter 31: RMS(Cart)= 0.0000000533 RMS(Int)= 0.0000001689 + Iter 32: RMS(Cart)= 0.0000000323 RMS(Int)= 0.0000001025 + Iter 33: RMS(Cart)= 0.0000000196 RMS(Int)= 0.0000000621 +CONVERGED +Small eigenvalue found = 1.623e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 0.612001 + 2. B(C 2,C 1) 1.3843 0.644063 + 3. B(C 3,C 2) 1.4063 0.611066 + 4. B(C 4,C 3) 1.3949 0.614258 + 5. B(H 5,C 1) 1.0866 0.371726 + 6. B(H 6,C 2) 1.0841 0.370010 + 7. B(H 7,C 4) 1.0828 0.371449 + 8. B(C 8,C 3) 1.4978 0.422168 + 9. B(C 9,C 8) 1.4010 0.827908 + 10. B(H 10,C 9) 1.1162 0.372689 + 11. B(H 11,C 8) 1.0896 0.367416 + 12. B(H 12,C 9) 1.0913 0.371937 + 13. B(C 13,C 0) 1.4989 0.422962 + 14. B(H 14,C 13) 1.0850 0.367569 + 15. B(C 15,C 13) 1.3183 0.827220 + 16. B(H 16,C 15) 1.0812 0.373017 + 17. B(H 17,C 15) 1.0827 0.372017 + 18. B(C 18,C 0) 1.3997 0.611797 + 19. B(C 18,C 4) 1.3849 0.642586 + 20. B(H 19,C 18) 1.0826 0.370027 + 21. A(C 13,C 0,C 18) 119.3032 0.404501 + 22. A(C 1,C 0,C 18) 117.9137 0.432018 + 23. A(C 1,C 0,C 13) 122.7722 0.404525 + 24. A(C 0,C 1,C 2) 120.6313 0.436031 + 25. A(C 0,C 1,H 5) 120.0452 0.354034 + 26. A(C 2,C 1,H 5) 119.3191 0.357115 + 27. A(C 1,C 2,H 6) 119.1798 0.356834 + 28. A(C 1,C 2,C 3) 121.3990 0.435911 + 29. A(C 3,C 2,H 6) 119.4155 0.353665 + 30. A(C 2,C 3,C 8) 118.8036 0.404281 + 31. A(C 4,C 3,C 8) 122.6297 0.404653 + 32. A(C 2,C 3,C 4) 117.5926 0.432211 + 33. A(C 3,C 4,H 7) 119.8947 0.354210 + 34. A(H 7,C 4,C 18) 119.3511 0.356930 + 35. A(C 3,C 4,C 18) 120.7537 0.436140 + 36. A(C 3,C 8,C 9) 124.6771 0.426715 + 37. A(C 3,C 8,H 11) 113.9691 0.332027 + 38. A(C 9,C 8,H 11) 119.6155 0.372046 + 39. A(H 10,C 9,H 12) 112.4264 0.293910 + 40. A(C 8,C 9,H 10) 125.4785 0.372960 + 41. A(C 8,C 9,H 12) 122.0950 0.372831 + 42. A(C 0,C 13,H 14) 113.9938 0.332153 + 43. A(C 0,C 13,C 15) 127.0025 0.426795 + 44. A(H 14,C 13,C 15) 119.0038 0.372019 + 45. A(C 13,C 15,H 16) 123.1802 0.372963 + 46. A(C 13,C 15,H 17) 121.4008 0.372791 + 47. A(H 16,C 15,H 17) 115.4190 0.293961 + 48. A(C 0,C 18,C 4) 121.4562 0.435825 + 49. A(C 0,C 18,H 19) 119.1771 0.353739 + 50. A(C 4,C 18,H 19) 119.3609 0.356698 + 51. D(C 2,C 1,C 0,C 13) -179.8015 0.025878 + 52. D(C 2,C 1,C 0,C 18) -1.0110 0.025878 + 53. D(H 5,C 1,C 0,C 13) -0.5705 0.025878 + 54. D(H 5,C 1,C 0,C 18) 178.2200 0.025878 + 55. D(C 3,C 2,C 1,H 5) 178.3031 0.028846 + 56. D(C 3,C 2,C 1,C 0) -2.4603 0.028846 + 57. D(H 6,C 2,C 1,H 5) -0.8284 0.028846 + 58. D(H 6,C 2,C 1,C 0) 178.4082 0.028846 + 59. D(C 4,C 3,C 2,H 6) -175.1794 0.025794 + 60. D(C 4,C 3,C 2,C 1) 5.6912 0.025794 + 61. D(C 8,C 3,C 2,H 6) -6.1682 0.025794 + 62. D(C 8,C 3,C 2,C 1) 174.7024 0.025794 + 63. D(H 7,C 4,C 3,C 2) 174.6893 0.026080 + 64. D(H 7,C 4,C 3,C 8) 6.1290 0.026080 + 65. D(C 18,C 4,C 3,C 2) -5.5532 0.026080 + 66. D(C 18,C 4,C 3,C 8) -174.1135 0.026080 + 67. D(C 9,C 8,C 3,C 2) -163.6364 0.012193 C + 68. D(C 9,C 8,C 3,C 4) 4.7918 0.012193 + 69. D(H 11,C 8,C 3,C 2) 1.2057 0.012193 + 70. D(H 11,C 8,C 3,C 4) 169.6338 0.012193 + 71. D(H 10,C 9,C 8,C 3) -8.0516 0.049906 + 72. D(H 10,C 9,C 8,H 11) -172.0993 0.049906 + 73. D(H 12,C 9,C 8,C 3) 172.0702 0.049906 + 74. D(H 12,C 9,C 8,H 11) 8.0225 0.049906 + 75. D(H 14,C 13,C 0,C 1) 179.0538 0.012237 + 76. D(H 14,C 13,C 0,C 18) 0.2794 0.012237 + 77. D(C 15,C 13,C 0,C 1) -0.9915 0.012237 + 78. D(C 15,C 13,C 0,C 18) -179.7660 0.012237 + 79. D(H 16,C 15,C 13,C 0) 0.0175 0.049814 + 80. D(H 16,C 15,C 13,H 14) 179.9701 0.049814 + 81. D(H 17,C 15,C 13,C 0) -179.9714 0.049814 + 82. D(H 17,C 15,C 13,H 14) -0.0188 0.049814 + 83. D(C 4,C 18,C 0,C 1) 1.1198 0.025859 + 84. D(H 19,C 18,C 4,C 3) -178.6252 0.028705 + 85. D(H 19,C 18,C 0,C 1) -177.9971 0.025859 + 86. D(H 19,C 18,C 0,C 13) 0.8368 0.025859 + 87. D(C 0,C 18,C 4,C 3) 2.2595 0.028705 + 88. D(C 4,C 18,C 0,C 13) 179.9536 0.025859 + 89. D(C 0,C 18,C 4,H 7) -177.9817 0.028705 + 90. D(H 19,C 18,C 4,H 7) 1.1336 0.028705 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.348846 -1.366995 -0.053979 + C -0.917450 -0.984130 0.393075 + C -1.242186 0.354599 0.529896 + C -0.299844 1.366872 0.274962 + C 0.938868 0.982099 -0.238026 + H -1.663590 -1.739107 0.625597 + H -2.240472 0.625861 0.853947 + H 1.660177 1.735513 -0.528827 + C -0.744936 2.796124 0.324102 + C -0.028674 3.872989 -0.214473 + H 1.006825 3.820312 -0.627913 + H -1.795573 2.923882 0.582899 + H -0.447800 4.879131 -0.268403 + C 0.750012 -2.801197 -0.223700 + H 1.760849 -2.935695 -0.594231 + C 0.014442 -3.865890 0.027731 + H -0.999582 -3.810350 0.398690 + H 0.398152 -4.866258 -0.128104 + C 1.262812 -0.357173 -0.376763 + H 2.239123 -0.630587 -0.756479 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.659223 -2.583246 -0.102006 + 1 C 6.0000 0 12.011 -1.733730 -1.859737 0.742804 + 2 C 6.0000 0 12.011 -2.347391 0.670095 1.001359 + 3 C 6.0000 0 12.011 -0.566623 2.583014 0.519603 + 4 C 6.0000 0 12.011 1.774203 1.855897 -0.449804 + 5 H 1.0000 0 1.008 -3.143730 -3.286436 1.182206 + 6 H 1.0000 0 1.008 -4.233879 1.182707 1.613726 + 7 H 1.0000 0 1.008 3.137280 3.279645 -0.999339 + 8 C 6.0000 0 12.011 -1.407725 5.283908 0.612464 + 9 C 6.0000 0 12.011 -0.054185 7.318889 -0.405296 + 10 H 1.0000 0 1.008 1.902624 7.219343 -1.186583 + 11 H 1.0000 0 1.008 -3.393141 5.525337 1.101520 + 12 H 1.0000 0 1.008 -0.846219 9.220221 -0.507209 + 13 C 6.0000 0 12.011 1.417318 -5.293495 -0.422732 + 14 H 1.0000 0 1.008 3.327523 -5.547660 -1.122935 + 15 C 6.0000 0 12.011 0.027292 -7.305474 0.052404 + 16 H 1.0000 0 1.008 -1.888936 -7.200518 0.753416 + 17 H 1.0000 0 1.008 0.752398 -9.195894 -0.242081 + 18 C 6.0000 0 12.011 2.386370 -0.674960 -0.711979 + 19 H 1.0000 0 1.008 4.231328 -1.191637 -1.429538 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395632733051 0.00000000 0.00000000 + C 2 1 0 1.381732969525 120.81781731 0.00000000 + C 3 2 1 1.396048706594 121.28295006 359.79658116 + C 4 3 2 1.394630382046 117.92798700 0.29272903 + H 2 1 3 1.081350187482 120.04377721 179.94220657 + H 3 2 1 1.082610276641 119.45327213 179.88151395 + H 5 4 3 1.081553128450 119.97422605 179.38111599 + C 4 3 2 1.496712658450 119.34798638 180.74534624 + C 9 4 3 1.313379109727 126.39281662 163.63635804 + H 10 9 4 1.080646023411 122.92832670 0.69165488 + H 9 4 3 1.084525086295 114.42665965 345.36047483 + H 10 9 4 1.081195747194 121.43225350 180.80591405 + C 1 2 3 1.496201063448 122.96458568 180.10359729 + H 14 1 2 1.084411501816 114.16539583 179.59372302 + C 14 1 2 1.313605699920 126.87372483 359.54842079 + H 16 14 1 1.080407030912 123.12719234 0.00000000 + H 16 14 1 1.081137190405 121.27435546 180.02853755 + C 5 4 3 1.382357670066 120.78083337 359.85555446 + H 19 5 4 1.082597324178 119.42156538 179.80983951 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637363649002 0.00000000 0.00000000 + C 2 1 0 2.611096902611 120.81781731 0.00000000 + C 3 2 1 2.638149725077 121.28295006 359.79658116 + C 4 3 2 2.635469480113 117.92798700 0.29272903 + H 2 1 3 2.043455709205 120.04377721 179.94220657 + H 3 2 1 2.045836932619 119.45327213 179.88151395 + H 5 4 3 2.043839212056 119.97422605 179.38111599 + C 4 3 2 2.828377025643 119.34798638 180.74534624 + C 9 4 3 2.481926827398 126.39281662 163.63635804 + H 10 9 4 2.042125031957 122.92832670 0.69165488 + H 9 4 3 2.049455398464 114.42665965 345.36047483 + H 10 9 4 2.043163859357 121.43225350 180.80591405 + C 1 2 3 2.827410251199 122.96458568 180.10359729 + H 14 1 2 2.049240754907 114.16539583 179.59372302 + C 14 1 2 2.482355020806 126.87372483 359.54842079 + H 16 14 1 2.041673401588 123.12719234 0.00000000 + H 16 14 1 2.043053203063 121.27435546 180.02853755 + C 5 4 3 2.612277415550 120.78083337 359.85555446 + H 19 5 4 2.045812456012 119.42156538 179.80983951 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 449.6395998078 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.705e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.647861562884 Eh + Energy Change : -379.647861562884 Eh + MAX-DP : 0.046788182076 + RMS-DP : 0.002210803458 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.670493266790 Eh + Energy Change : -0.022631703905 Eh + MAX-DP : 0.044614256809 + RMS-DP : 0.002119981786 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.690461289226 Eh + Energy Change : -0.019968022436 Eh + MAX-DP : 0.122826467046 + RMS-DP : 0.005852542998 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.095052878315 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.773061834519 Eh + Energy Change : -0.082600545293 Eh + MAX-DP : 0.051316017971 + RMS-DP : 0.002550823494 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.037500740028 + DIIS coefficients: + -0.56434 1.56434 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.761452517436 Eh + Energy Change : 0.011609317082 Eh + MAX-DP : 0.013230627740 + RMS-DP : 0.000675117600 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.009915142474 + DIIS coefficients: + -0.03349 -0.25823 1.29172 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.759481745084 Eh + Energy Change : 0.001970772352 Eh + MAX-DP : 0.005779879980 + RMS-DP : 0.000326618545 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004473083557 + DIIS coefficients: + 0.02713 -0.03132 -0.60922 1.61341 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.761233624399 Eh + Energy Change : -0.001751879315 Eh + MAX-DP : 0.004387669002 + RMS-DP : 0.000191879091 + Orbital gradient : 0.001622679170 + Orbital Rotation : 0.001622679170 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.761459379906 Eh + Energy Change : -0.000225755506 Eh + MAX-DP : 0.000787471592 + RMS-DP : 0.000043422528 + Orbital gradient : 0.000300553352 + Orbital Rotation : 0.000432385951 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.761462184930 Eh + Energy Change : -0.000002805024 Eh + MAX-DP : 0.001224998646 + RMS-DP : 0.000049625433 + Orbital gradient : 0.000140480889 + Orbital Rotation : 0.000438081208 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.761463269515 Eh + Energy Change : -0.000001084585 Eh + MAX-DP : 0.000185963402 + RMS-DP : 0.000007348940 + Orbital gradient : 0.000030652005 + Orbital Rotation : 0.000048283497 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.761463295343 Eh + Energy Change : -0.000000025829 Eh + MAX-DP : 0.000074012125 + RMS-DP : 0.000002531525 + Orbital gradient : 0.000019052867 + Orbital Rotation : 0.000017717065 + Actual Damping : 0.0000 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76146330 Eh -10333.83478 eV + +Components: +Nuclear Repulsion : 449.63959981 Eh 12235.31554 eV +Electronic Energy : -829.40106311 Eh -22569.15032 eV +One Electron Energy: -1407.41687547 Eh -38297.76020 eV +Two Electron Energy: 578.01581236 Eh 15728.60988 eV + +Virial components: +Potential Energy : -756.33331071 Eh -20580.87570 eV +Kinetic Energy : 376.57184741 Eh 10247.04092 eV 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0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.094434 -0.046780 0.028396 0.023439 0.011679 -0.050597 + 0C 2s 0.675986 0.317093 -0.184207 -0.166217 -0.084693 0.397268 + 0C 1pz 0.039294 -0.071426 -0.079223 0.078802 0.256233 0.108501 + 0C 1px -0.128870 0.187985 0.243215 -0.217699 -0.723997 -0.277072 + 0C 1py 0.143337 -0.210364 0.498140 -0.001346 -0.227158 0.652976 + 1C 1s -0.018861 0.023663 -0.020655 0.029595 0.003947 0.061214 + 1C 2s 0.142742 -0.161491 0.147162 -0.228440 -0.029261 -0.467927 + 1C 1pz 0.202351 0.004470 -0.012935 -0.014936 0.153339 0.162998 + 1C 1px -0.550040 -0.042851 0.006017 0.052941 -0.437326 -0.504392 + 1C 1py 0.391352 -0.384086 -0.408562 -0.101548 0.475738 -0.411671 + 2C 1s 0.038596 -0.046663 -0.035899 0.029696 0.006642 -0.054151 + 2C 2s -0.287516 0.334961 0.268057 -0.220026 -0.055393 0.409081 + 2C 1pz -0.032044 -0.143453 0.025822 0.037209 -0.010176 -0.187341 + 2C 1px 0.082352 0.453994 -0.071044 -0.200790 0.113860 0.584811 + 2C 1py 0.519521 -0.175579 -0.073797 -0.448692 0.582554 -0.138800 + 3C 1s 0.101391 0.027529 -0.003336 -0.012137 -0.006592 0.052534 + 3C 2s -0.703996 -0.202350 0.041213 0.088972 0.056619 -0.407873 + 3C 1pz 0.054784 -0.037187 -0.154948 0.186715 -0.226093 0.081565 + 3C 1px 0.010660 0.118299 0.403963 -0.531931 0.624847 -0.159148 + 3C 1py -0.319547 0.270278 -0.320438 -0.310577 0.052191 0.634646 + 4C 1s 0.007849 0.047370 0.045376 -0.008562 0.009417 -0.059323 + 4C 2s -0.067645 -0.345428 -0.336458 0.069701 -0.067966 0.453620 + 4C 1pz 0.128984 0.056259 -0.127099 0.081085 -0.210148 0.165273 + 4C 1px -0.359843 -0.133091 0.299299 -0.169033 0.492134 -0.414103 + 4C 1py 0.343943 0.390097 0.172976 0.475367 -0.337793 -0.460427 + 5H 1s -0.154942 -0.138799 -0.281248 0.033120 0.002565 -0.280571 + 6H 1s 0.050848 0.255185 -0.133265 0.011834 -0.006569 0.266691 + 7H 1s 0.029893 -0.007574 -0.156566 -0.152553 -0.075543 0.265455 + 8C 1s -0.021898 0.032878 0.019122 -0.018190 0.003574 0.018204 + 8C 2s 0.130700 -0.229681 -0.148468 0.128129 -0.027682 -0.127770 + 8C 1pz -0.066813 0.216997 0.194396 -0.146600 0.107680 -0.012135 + 8C 1px 0.368586 -0.493917 -0.235304 0.352013 -0.220778 -0.086863 + 8C 1py -0.511441 -0.200093 -0.596044 0.122216 -0.186746 0.249480 + 9C 1s -0.011307 -0.035373 -0.041148 0.024857 -0.016773 0.002016 + 9C 2s 0.085522 0.253290 0.300079 -0.182043 0.128297 -0.019711 + 9C 1pz 0.112276 0.147990 0.235696 -0.085004 0.078829 -0.045143 + 9C 1px -0.396984 -0.085697 -0.370237 0.047766 -0.090377 0.114455 + 9C 1py 0.262155 -0.453467 -0.319626 0.255882 -0.154836 -0.015803 + 10H 1s 0.271767 -0.028891 0.191414 0.031428 0.035436 -0.091911 + 11H 1s 0.252412 -0.292997 -0.078622 0.202965 -0.133031 -0.038849 + 12H 1s -0.327160 0.193751 0.004442 -0.089640 0.030949 0.042466 + 13C 1s -0.003586 0.027870 0.012918 0.078418 0.034440 -0.009085 + 13C 2s 0.039405 -0.196129 -0.125496 -0.633528 -0.288696 0.044831 + 13C 1pz -0.014844 -0.180875 0.138146 -0.174292 -0.153449 0.011292 + 13C 1px 0.036772 0.486764 -0.355884 0.511068 0.438882 -0.012365 + 13C 1py -0.208677 -0.203036 0.529853 0.748549 0.373820 0.386750 + 14H 1s -0.034704 -0.326981 0.359431 -0.087748 -0.182910 0.033177 + 15C 1s 0.017319 -0.015876 -0.012947 -0.086371 -0.046638 -0.013428 + 15C 2s -0.132048 0.123065 0.104331 0.688214 0.386797 0.120829 + 15C 1pz 0.060333 0.108429 -0.195699 -0.174153 -0.074497 -0.080534 + 15C 1px -0.166850 -0.276597 0.530126 0.506299 0.220812 0.222431 + 15C 1py 0.025508 0.471298 -0.139293 0.670285 0.402735 0.061239 + 16H 1s -0.058212 -0.283452 0.399210 0.100975 0.018698 0.135615 + 17H 1s 0.119245 0.367954 -0.292701 0.050826 0.062479 -0.059026 + 18C 1s -0.024593 -0.016746 0.012180 -0.053070 -0.018044 0.052957 + 18C 2s 0.185884 0.126684 -0.095156 0.398287 0.134798 -0.401364 + 18C 1pz -0.121781 0.090411 -0.017939 0.038360 0.096980 -0.214886 + 18C 1px 0.353273 -0.217111 0.067523 -0.108028 -0.266109 0.561476 + 18C 1py 0.412402 0.563595 0.316547 0.168890 -0.607192 -0.219338 + 19H 1s -0.249956 0.242362 0.017923 -0.038090 0.032930 -0.276734 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002244 + 1 C : -0.063143 + 2 C : -0.062237 + 3 C : 0.000540 + 4 C : -0.063549 + 5 H : 0.062697 + 6 H : 0.060024 + 7 H : 0.063473 + 8 C : -0.056201 + 9 C : -0.114640 + 10 H : 0.055863 + 11 H : 0.060417 + 12 H : 0.058388 + 13 C : -0.056729 + 14 H : 0.060325 + 15 C : -0.131302 + 16 H : 0.061738 + 17 H : 0.063972 + 18 C : -0.062611 + 19 H : 0.060729 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117649 s : 3.117649 + pz : 0.987424 p : 2.880107 + px : 0.956652 + py : 0.936031 + 1 C s : 3.126163 s : 3.126163 + pz : 0.998210 p : 2.936980 + px : 0.969688 + py : 0.969083 + 2 C s : 3.129549 s : 3.129549 + pz : 1.003867 p : 2.932688 + px : 0.973471 + py : 0.955350 + 3 C s : 3.121109 s : 3.121109 + pz : 0.984826 p : 2.878350 + px : 0.957043 + py : 0.936482 + 4 C s : 3.125155 s : 3.125155 + pz : 0.992617 p : 2.938394 + px : 0.976150 + py : 0.969628 + 5 H s : 0.937303 s : 0.937303 + 6 H s : 0.939976 s : 0.939976 + 7 H s : 0.936527 s : 0.936527 + 8 C s : 3.160196 s : 3.160196 + pz : 0.991937 p : 2.896005 + px : 0.974304 + py : 0.929763 + 9 C s : 3.174465 s : 3.174465 + pz : 0.979758 p : 2.940175 + px : 0.983302 + py : 0.977114 + 10 H s : 0.944137 s : 0.944137 + 11 H s : 0.939583 s : 0.939583 + 12 H s : 0.941612 s : 0.941612 + 13 C s : 3.133901 s : 3.133901 + pz : 0.991921 p : 2.922828 + px : 0.985482 + py : 0.945425 + 14 H s : 0.939675 s : 0.939675 + 15 C s : 3.142452 s : 3.142452 + pz : 1.008795 p : 2.988849 + px : 0.993592 + py : 0.986462 + 16 H s : 0.938262 s : 0.938262 + 17 H s : 0.936028 s : 0.936028 + 18 C s : 3.127725 s : 3.127725 + pz : 1.000194 p : 2.934885 + px : 0.978535 + py : 0.956156 + 19 H s : 0.939271 s : 0.939271 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0009 B( 0-C , 2-C ) : -0.0593 B( 0-C , 4-C ) : -0.0576 +B( 0-C , 5-H ) : -0.0506 B( 0-C , 13-C ) : 0.8078 B( 0-C , 14-H ) : -0.0530 +B( 0-C , 18-C ) : 1.0051 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0314 +B( 1-C , 3-C ) : -0.0570 B( 1-C , 5-H ) : 0.7877 B( 1-C , 6-H ) : -0.0530 +B( 1-C , 18-C ) : -0.0662 B( 2-C , 3-C ) : 0.9956 B( 2-C , 4-C ) : -0.0660 +B( 2-C , 5-H ) : -0.0521 B( 2-C , 6-H ) : 0.7882 B( 2-C , 8-C ) : -0.0581 +B( 3-C , 4-C ) : 1.0029 B( 3-C , 6-H ) : -0.0517 B( 3-C , 7-H ) : -0.0512 +B( 3-C , 8-C ) : 0.8090 B( 3-C , 11-H ) : -0.0534 B( 3-C , 18-C ) : -0.0591 +B( 4-C , 7-H ) : 0.7896 B( 4-C , 8-C ) : -0.0503 B( 4-C , 18-C ) : 1.0284 +B( 4-C , 19-H ) : -0.0526 B( 7-H , 18-C ) : -0.0523 B( 8-C , 9-C ) : 1.1358 +B( 8-C , 11-H ) : 0.7794 B( 9-C , 10-H ) : 0.7661 B( 9-C , 11-H ) : -0.0500 +B( 9-C , 12-H ) : 0.7766 B( 10-H , 12-H ) : -0.0524 B( 13-C , 14-H ) : 0.7850 +B( 13-C , 15-C ) : 1.2035 B( 13-C , 17-H ) : -0.0506 B( 13-C , 18-C ) : -0.0582 +B( 14-H , 15-C ) : -0.0585 B( 15-C , 16-H ) : 0.7840 B( 15-C , 17-H ) : 0.7878 +B( 18-C , 19-H ) : 0.7891 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.009430 + 1 C : -0.034114 + 2 C : -0.033757 + 3 C : 0.008607 + 4 C : -0.034580 + 5 H : 0.031375 + 6 H : 0.028562 + 7 H : 0.031847 + 8 C : -0.024910 + 9 C : -0.059439 + 10 H : 0.028436 + 11 H : 0.028793 + 12 H : 0.028440 + 13 C : -0.022879 + 14 H : 0.028556 + 15 C : -0.075320 + 16 H : 0.032290 + 17 H : 0.033469 + 18 C : -0.033890 + 19 H : 0.029084 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013699 s : 3.013699 + pz : 0.992573 p : 2.976871 + px : 1.002814 + py : 0.981484 + 1 C s : 3.008491 s : 3.008491 + pz : 1.003158 p : 3.025623 + px : 1.009012 + py : 1.013453 + 2 C s : 3.012252 s : 3.012252 + pz : 1.006824 p : 3.021504 + px : 1.004894 + py : 1.009786 + 3 C s : 3.016510 s : 3.016510 + pz : 0.990107 p : 2.974884 + px : 1.002847 + py : 0.981929 + 4 C s : 3.007354 s : 3.007354 + pz : 0.999889 p : 3.027227 + px : 1.013451 + py : 1.013886 + 5 H s : 0.968625 s : 0.968625 + 6 H s : 0.971438 s : 0.971438 + 7 H s : 0.968153 s : 0.968153 + 8 C s : 3.043765 s : 3.043765 + pz : 0.998952 p : 2.981144 + px : 1.002814 + py : 0.979379 + 9 C s : 3.045749 s : 3.045749 + pz : 0.989560 p : 3.013690 + px : 1.010356 + py : 1.013774 + 10 H s : 0.971564 s : 0.971564 + 11 H s : 0.971207 s : 0.971207 + 12 H s : 0.971560 s : 0.971560 + 13 C s : 3.015301 s : 3.015301 + pz : 0.995343 p : 3.007578 + px : 1.015239 + py : 0.996995 + 14 H s : 0.971444 s : 0.971444 + 15 C s : 3.009601 s : 3.009601 + pz : 1.013308 p : 3.065719 + px : 1.023633 + py : 1.028778 + 16 H s : 0.967710 s : 0.967710 + 17 H s : 0.966531 s : 0.966531 + 18 C s : 3.010160 s : 3.010160 + pz : 1.004649 p : 3.023731 + px : 1.008426 + py : 1.010656 + 19 H s : 0.970916 s : 0.970916 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3965 B( 0-C , 3-C ) : 0.1051 B( 0-C , 13-C ) : 1.0482 +B( 0-C , 18-C ) : 1.4009 B( 1-C , 2-C ) : 1.4720 B( 1-C , 4-C ) : 0.1040 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.3872 B( 2-C , 6-H ) : 0.9788 +B( 2-C , 18-C ) : 0.1059 B( 3-C , 4-C ) : 1.4021 B( 3-C , 8-C ) : 1.0606 +B( 4-C , 7-H ) : 0.9767 B( 4-C , 18-C ) : 1.4622 B( 8-C , 9-C ) : 1.9319 +B( 8-C , 11-H ) : 0.9792 B( 9-C , 10-H ) : 0.9847 B( 9-C , 12-H ) : 0.9877 +B( 13-C , 14-H ) : 0.9762 B( 13-C , 15-C ) : 1.9503 B( 15-C , 16-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9842 B( 18-C , 19-H ) : 0.9787 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04063 -11.04005 -11.03190 -11.03111 -11.02838 -11.02805 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.3 99.5 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 89.4 4.4 + 2 C s 0.0 0.0 0.0 0.0 6.7 0.2 + 3 C s 99.5 0.3 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 2.6 78.1 + 8 C s 0.0 0.0 0.0 99.9 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.1 17.1 + + 6 7 8 9 10 11 + -11.02768 -11.02762 -11.01911 -11.01739 -1.10336 -1.02417 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.8 11.9 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 5.8 0.3 0.0 0.0 12.2 1.6 + 1 C pz 0.0 0.0 0.0 0.0 0.1 0.1 + 1 C px 0.0 0.0 0.0 0.0 0.9 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 1.1 + 2 C s 82.8 10.1 0.0 0.0 11.9 2.6 + 2 C pz 0.0 0.0 0.0 0.0 0.2 0.0 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 13.9 13.0 + 3 C py 0.0 0.0 0.0 0.0 0.9 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+ 1 C py 2.7 0.9 0.1 6.2 1.0 4.6 + 2 C s 0.1 11.6 0.9 4.4 1.7 0.7 + 2 C pz 0.0 0.0 0.5 0.0 0.9 0.0 + 2 C px 0.2 0.2 5.9 0.0 7.3 0.0 + 2 C py 0.0 0.2 1.3 0.3 0.1 12.5 + 3 C s 0.2 1.2 7.9 0.2 0.1 0.2 + 3 C pz 0.0 0.2 0.1 0.8 0.0 0.0 + 3 C px 0.2 3.7 0.4 7.4 0.0 0.8 + 3 C py 0.3 0.3 8.4 0.0 0.0 2.6 + 4 C s 0.4 8.6 3.4 1.3 0.0 5.7 + 4 C pz 0.4 0.1 0.5 0.8 0.4 0.4 + 4 C px 1.9 0.8 2.3 3.5 2.6 3.4 + 4 C py 0.0 0.6 0.1 3.1 9.7 0.1 + 5 H s 7.6 2.9 0.0 3.9 5.7 0.0 + 6 H s 0.0 1.8 1.3 0.8 8.1 0.0 + 7 H s 2.7 3.6 0.0 0.1 6.4 4.5 + 8 C s 0.0 1.3 4.4 2.3 2.4 1.8 + 8 C pz 0.0 0.0 0.0 1.5 0.4 0.0 + 8 C px 0.1 0.0 1.6 5.7 0.1 1.6 + 8 C py 0.6 0.1 0.5 1.1 3.2 5.2 + 9 C s 0.9 2.3 0.3 0.3 1.2 0.1 + 9 C pz 0.0 0.3 0.7 0.9 0.8 1.3 + 9 C px 0.1 0.1 6.8 0.0 2.0 7.3 + 9 C py 0.0 5.7 0.7 15.2 1.8 0.0 +10 H s 0.8 1.6 3.4 0.0 0.2 4.5 +11 H s 0.1 0.2 3.8 1.7 0.4 3.0 +12 H s 0.1 6.3 2.9 6.3 0.0 0.6 +13 C s 8.7 1.0 3.6 0.0 1.4 6.1 +13 C pz 0.1 0.0 0.0 0.2 0.3 0.1 +13 C px 0.7 0.0 0.4 1.4 1.9 0.4 +13 C py 0.0 0.1 0.0 0.0 0.3 1.0 +14 H s 6.2 0.1 1.6 1.2 0.2 3.0 +15 C s 13.2 3.0 0.1 0.1 1.4 0.4 +15 C pz 0.0 0.0 0.3 0.1 0.1 0.5 +15 C px 0.3 0.2 2.3 0.3 0.4 4.2 +15 C py 0.8 4.9 0.1 4.1 5.7 0.5 +16 H s 7.8 2.1 1.1 0.1 1.8 1.8 +17 H s 6.7 6.1 1.0 3.3 1.8 0.2 +18 C s 8.8 11.8 0.0 8.6 1.5 0.4 +18 C pz 0.0 0.0 0.6 0.1 1.2 0.0 +18 C px 0.0 0.2 5.2 0.4 8.1 0.2 +18 C py 2.7 0.2 1.7 0.5 0.7 6.7 +19 H s 4.3 2.0 2.2 4.2 3.6 0.1 + + 54 55 56 57 58 59 + 0.92816 0.94311 0.98356 1.04069 1.13385 1.15658 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.1 1.9 0.7 0.6 0.1 2.0 + 0 C pz 0.0 0.2 0.2 0.2 1.8 0.3 + 0 C px 0.5 1.2 1.7 1.2 14.5 2.0 + 0 C py 0.7 1.4 8.1 0.0 1.3 11.1 + 1 C s 0.5 0.3 0.4 1.1 0.0 3.1 + 1 C pz 1.2 0.0 0.0 0.0 0.7 0.7 + 1 C px 8.8 0.0 0.0 0.1 5.5 6.5 + 1 C py 4.5 4.5 4.8 0.4 6.3 4.2 + 2 C s 1.8 2.0 1.4 0.9 0.0 2.3 + 2 C pz 0.0 0.6 0.0 0.0 0.0 0.9 + 2 C px 0.1 6.3 0.1 1.2 0.4 8.7 + 2 C py 7.8 1.0 0.2 5.8 9.6 0.4 + 3 C s 10.1 0.8 0.0 0.1 0.0 2.2 + 3 C pz 0.1 0.0 0.7 1.0 1.4 0.2 + 3 C px 0.0 0.3 4.6 8.2 10.9 0.6 + 3 C py 3.4 2.2 3.5 2.7 0.1 10.4 + 4 C s 0.2 2.3 2.1 0.1 0.1 2.9 + 4 C pz 0.4 0.1 0.5 0.2 1.2 0.7 + 4 C px 3.5 0.5 2.7 0.9 6.7 4.3 + 4 C py 3.5 4.7 0.9 6.3 3.3 5.3 + 5 H s 0.6 0.6 2.1 0.0 0.0 2.2 + 6 H s 0.0 2.1 0.4 0.0 0.0 2.0 + 7 H s 0.0 0.0 0.8 0.6 0.2 2.0 + 8 C s 0.3 1.1 0.3 0.3 0.0 0.4 + 8 C pz 0.1 1.5 1.1 0.6 0.3 0.0 + 8 C px 4.4 7.8 1.6 3.6 1.3 0.3 + 8 C py 8.3 1.1 11.2 0.4 1.0 2.0 + 9 C s 0.1 1.2 1.7 0.6 0.3 0.0 + 9 C pz 0.4 0.7 1.7 0.2 0.2 0.1 + 9 C px 5.2 0.2 4.2 0.1 0.2 0.4 + 9 C py 2.2 6.5 3.1 1.9 0.7 0.0 +10 H s 2.3 0.0 1.2 0.0 0.0 0.2 +11 H s 2.0 2.7 0.2 1.2 0.5 0.1 +12 H s 3.1 1.2 0.0 0.3 0.0 0.0 +13 C s 0.0 0.7 0.2 5.9 1.1 0.1 +13 C pz 0.0 1.0 0.6 0.8 0.6 0.0 +13 C px 0.0 7.4 4.0 6.8 4.9 0.0 +13 C py 1.1 1.4 8.6 14.4 3.3 4.3 +14 H s 0.0 3.3 3.5 0.4 1.0 0.0 +15 C s 0.3 0.2 0.2 7.1 2.2 0.2 +15 C pz 0.1 0.4 1.1 0.8 0.1 0.2 +15 C px 0.8 2.5 8.4 6.7 1.2 1.3 +15 C py 0.0 6.7 0.7 11.7 4.0 0.1 +16 H s 0.1 2.2 4.5 0.5 0.0 0.5 +17 H s 0.4 4.0 2.3 0.2 0.2 0.1 +18 C s 0.8 0.3 0.3 2.7 0.3 2.2 +18 C pz 0.4 0.3 0.0 0.0 0.3 1.2 +18 C px 3.6 1.5 0.2 0.3 1.9 7.9 +18 C py 4.9 9.3 3.0 0.9 10.3 1.2 +19 H s 1.7 1.8 0.0 0.0 0.0 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9978 6.0000 0.0022 3.9795 3.9795 -0.0000 + 1 C 6.0631 6.0000 -0.0631 3.9786 3.9786 -0.0000 + 2 C 6.0622 6.0000 -0.0622 3.9773 3.9773 -0.0000 + 3 C 5.9995 6.0000 0.0005 3.9782 3.9782 0.0000 + 4 C 6.0635 6.0000 -0.0635 3.9786 3.9786 0.0000 + 5 H 0.9373 1.0000 0.0627 0.9961 0.9961 0.0000 + 6 H 0.9400 1.0000 0.0600 0.9964 0.9964 -0.0000 + 7 H 0.9365 1.0000 0.0635 0.9960 0.9960 0.0000 + 8 C 6.0562 6.0000 -0.0562 3.9644 3.9644 0.0000 + 9 C 6.1146 6.0000 -0.1146 3.9639 3.9639 0.0000 + 10 H 0.9441 1.0000 0.0559 0.9969 0.9969 0.0000 + 11 H 0.9396 1.0000 0.0604 0.9963 0.9963 0.0000 + 12 H 0.9416 1.0000 0.0584 0.9966 0.9966 -0.0000 + 13 C 6.0567 6.0000 -0.0567 3.9758 3.9758 0.0000 + 14 H 0.9397 1.0000 0.0603 0.9964 0.9964 -0.0000 + 15 C 6.1313 6.0000 -0.1313 3.9748 3.9748 -0.0000 + 16 H 0.9383 1.0000 0.0617 0.9962 0.9962 -0.0000 + 17 H 0.9360 1.0000 0.0640 0.9959 0.9959 -0.0000 + 18 C 6.0626 6.0000 -0.0626 3.9780 3.9780 -0.0000 + 19 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3875 B( 0-C , 3-C ) : 0.1053 B( 0-C , 13-C ) : 1.0342 +B( 0-C , 18-C ) : 1.3916 B( 1-C , 2-C ) : 1.4627 B( 1-C , 4-C ) : 0.1037 +B( 1-C , 5-H ) : 0.9689 B( 2-C , 3-C ) : 1.3774 B( 2-C , 6-H ) : 0.9704 +B( 2-C , 18-C ) : 0.1056 B( 3-C , 4-C ) : 1.3932 B( 3-C , 8-C ) : 1.0441 +B( 4-C , 7-H ) : 0.9689 B( 4-C , 18-C ) : 1.4530 B( 8-C , 9-C ) : 1.9158 +B( 8-C , 11-H ) : 0.9686 B( 9-C , 10-H ) : 0.9743 B( 9-C , 12-H ) : 0.9768 +B( 13-C , 14-H ) : 0.9680 B( 13-C , 15-C ) : 1.9422 B( 15-C , 16-H ) : 0.9741 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9704 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.879 sec +Sum of individual times .... 6.692 sec ( 97.3%) + +Fock matrix formation .... 6.675 sec ( 97.0%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.761463302470 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002368915 -0.000531040 0.000800375 + 2 C : 0.002671211 -0.002013861 -0.000267387 + 3 C : -0.007059231 -0.001417577 -0.006764688 + 4 C : 0.012709869 0.001772074 0.013834412 + 5 C : -0.004129049 0.003386429 -0.006310501 + 6 H : -0.002954299 -0.003698516 0.001414915 + 7 H : -0.001666479 -0.000458078 -0.000733004 + 8 H : -0.000062198 0.001794642 -0.002029394 + 9 C : -0.054758522 -0.075342362 0.058697696 + 10 C : 0.032823586 0.068371203 -0.032583561 + 11 H : 0.026801131 0.006815791 -0.014659954 + 12 H : -0.007273449 -0.005859862 -0.006810050 + 13 H : 0.002638375 0.008975571 -0.004119308 + 14 C : 0.003157353 0.003353136 -0.001252438 + 15 H : 0.000438124 0.000434830 -0.000155889 + 16 C : -0.003529834 -0.004744947 0.001171490 + 17 H : -0.000640572 -0.000373281 0.000176457 + 18 H : 0.000007149 -0.001545715 0.000006013 + 19 C : 0.003152671 0.000986458 -0.000590677 + 20 H : 0.000043078 0.000095104 0.000175493 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1442246739 +RMS gradient ... 0.0186193253 +MAX gradient ... 0.0753423616 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.879 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.730 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.761463302 Eh +Current gradient norm .... 0.144224674 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.947221747 +Lowest eigenvalues of augmented Hessian: + -0.028835117 0.012007042 0.020222567 0.021134224 0.022216282 +Length of the computed step .... 0.338441453 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.028835 + iter: 1 x= -0.036682 g= 3.127630 f(x)= 0.024543 + iter: 2 x= -0.039052 g= 2.020586 f(x)= 0.004788 + iter: 3 x= -0.039204 g= 1.796332 f(x)= 0.000273 + iter: 4 x= -0.039204 g= 1.783179 f(x)= 0.000001 + iter: 5 x= -0.039204 g= 1.783131 f(x)= 0.000000 + iter: 6 x= -0.039204 g= 1.783131 f(x)= 0.000000 +The output lambda is .... -0.039204 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0579498380 RMS(Int)= 1.1469538920 + Iter 1: RMS(Cart)= 0.0021112957 RMS(Int)= 0.0013148932 + Iter 2: RMS(Cart)= 0.0001386818 RMS(Int)= 0.0001278365 + Iter 3: RMS(Cart)= 0.0000186240 RMS(Int)= 0.0000112280 + Iter 4: RMS(Cart)= 0.0000016531 RMS(Int)= 0.0000011830 + Iter 5: RMS(Cart)= 0.0000001139 RMS(Int)= 0.0000000977 + Iter 6: RMS(Cart)= 0.0000000102 RMS(Int)= 0.0000000092 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000917214 RMS(Int)= 0.0002331451 + Iter 1: RMS(Cart)= 0.0000477397 RMS(Int)= 0.0001213497 + Iter 2: RMS(Cart)= 0.0000248480 RMS(Int)= 0.0000631616 + Iter 3: RMS(Cart)= 0.0000129332 RMS(Int)= 0.0000328752 + Iter 4: RMS(Cart)= 0.0000067317 RMS(Int)= 0.0000171113 + Iter 5: RMS(Cart)= 0.0000035038 RMS(Int)= 0.0000089064 + Iter 6: RMS(Cart)= 0.0000018237 RMS(Int)= 0.0000046357 + Iter 7: RMS(Cart)= 0.0000009492 RMS(Int)= 0.0000024129 + Iter 8: RMS(Cart)= 0.0000004941 RMS(Int)= 0.0000012559 + Iter 9: RMS(Cart)= 0.0000002572 RMS(Int)= 0.0000006537 + Iter 10: RMS(Cart)= 0.0000001339 RMS(Int)= 0.0000003402 + Iter 11: RMS(Cart)= 0.0000000697 RMS(Int)= 0.0000001771 + Iter 12: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000000922 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0130132192 0.0001000000 NO + MAX gradient 0.1162697911 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1818681220 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0962 Max(Angles) 1.82 + Max(Dihed) 7.82 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 0.000213 -0.0002 1.3962 + 2. B(C 2,C 1) 1.3843 0.004323 -0.0034 1.3809 + 3. B(C 3,C 2) 1.4063 0.009091 -0.0077 1.3986 + 4. B(C 4,C 3) 1.3949 -0.001547 0.0013 1.3961 + 5. B(H 5,C 1) 1.0866 0.004901 -0.0064 1.0802 + 6. B(H 6,C 2) 1.0841 0.001201 -0.0016 1.0825 + 7. B(H 7,C 4) 1.0828 0.001752 -0.0023 1.0805 + 8. B(C 8,C 3) 1.4978 0.002773 -0.0032 1.4946 + 9. B(C 9,C 8) 1.4010 0.116270 -0.0962 1.3047 + 10. B(H 10,C 9) 1.1162 0.029971 -0.0433 1.0729 + 11. B(H 11,C 8) 1.0896 0.004709 -0.0062 1.0833 + 12. B(H 12,C 9) 1.0913 0.007466 -0.0099 1.0813 + 13. B(C 13,C 0) 1.4989 0.002606 -0.0030 1.4959 + 14. B(H 14,C 13) 1.0850 0.000408 -0.0005 1.0844 + 15. B(C 15,C 13) 1.3183 0.007963 -0.0049 1.3133 + 16. B(H 16,C 15) 1.0812 0.000642 -0.0008 1.0803 + 17. B(H 17,C 15) 1.0827 0.001430 -0.0018 1.0809 + 18. B(C 18,C 0) 1.3997 0.005809 -0.0047 1.3950 + 19. B(C 18,C 4) 1.3849 0.003298 -0.0025 1.3823 + 20. B(H 19,C 18) 1.0826 -0.000047 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.30 0.000790 -0.11 119.19 + 22. A(C 1,C 0,C 18) 117.91 0.000557 -0.05 117.86 + 23. A(C 1,C 0,C 13) 122.77 -0.001360 0.17 122.94 + 24. A(C 0,C 1,C 2) 120.63 -0.001275 0.17 120.80 + 25. A(C 0,C 1,H 5) 120.05 0.000222 -0.02 120.02 + 26. A(C 2,C 1,H 5) 119.32 0.001047 -0.14 119.18 + 27. A(C 1,C 2,H 6) 119.18 -0.000814 0.12 119.30 + 28. A(C 1,C 2,C 3) 121.40 -0.000051 0.00 121.40 + 29. A(C 3,C 2,H 6) 119.42 0.000858 -0.12 119.29 + 30. A(C 2,C 3,C 8) 118.80 0.001668 -0.05 118.75 + 31. A(C 4,C 3,C 8) 122.63 -0.002805 0.54 123.17 + 32. A(C 2,C 3,C 4) 117.59 0.000179 0.07 117.67 + 33. A(C 3,C 4,H 7) 119.89 -0.000442 0.06 119.96 + 34. A(H 7,C 4,C 18) 119.35 0.001168 -0.17 119.18 + 35. A(C 3,C 4,C 18) 120.75 -0.000726 0.11 120.86 + 36. A(C 3,C 8,C 9) 124.68 -0.006890 1.16 125.84 + 37. A(C 3,C 8,H 11) 113.97 -0.002509 0.78 114.75 + 38. A(C 9,C 8,H 11) 119.62 0.007421 -0.86 118.76 + 39. A(H 10,C 9,H 12) 112.43 -0.010959 1.82 114.24 + 40. A(C 8,C 9,H 10) 125.48 0.007645 -1.24 124.24 + 41. A(C 8,C 9,H 12) 122.09 0.003318 -0.58 121.51 + 42. A(C 0,C 13,H 14) 113.99 -0.000875 0.13 114.12 + 43. A(C 0,C 13,C 15) 127.00 0.000747 -0.10 126.90 + 44. A(H 14,C 13,C 15) 119.00 0.000128 -0.03 118.98 + 45. A(C 13,C 15,H 16) 123.18 0.000155 -0.03 123.15 + 46. A(C 13,C 15,H 17) 121.40 0.000522 -0.08 121.32 + 47. A(H 16,C 15,H 17) 115.42 -0.000678 0.11 115.53 + 48. A(C 0,C 18,C 4) 121.46 0.001014 -0.10 121.35 + 49. A(C 0,C 18,H 19) 119.18 -0.000433 0.04 119.22 + 50. A(C 4,C 18,H 19) 119.36 -0.000587 0.06 119.43 + 51. D(C 2,C 1,C 0,C 13) -179.80 0.000275 -0.21 -180.01 + 52. D(C 2,C 1,C 0,C 18) -1.01 -0.000408 0.30 -0.71 + 53. D(H 5,C 1,C 0,C 13) -0.57 -0.000146 0.04 -0.53 + 54. D(H 5,C 1,C 0,C 18) 178.22 -0.000829 0.55 178.77 + 55. D(C 3,C 2,C 1,H 5) 178.30 -0.001169 0.84 179.14 + 56. D(C 3,C 2,C 1,C 0) -2.46 -0.001593 1.08 -1.38 + 57. D(H 6,C 2,C 1,H 5) -0.83 -0.000675 0.47 -0.36 + 58. D(H 6,C 2,C 1,C 0) 178.41 -0.001099 0.72 179.13 + 59. D(C 4,C 3,C 2,H 6) -175.18 0.003007 -1.93 -177.11 + 60. D(C 4,C 3,C 2,C 1) 5.69 0.003516 -2.30 3.39 + 61. D(C 8,C 3,C 2,H 6) -6.17 -0.002660 1.28 -4.89 + 62. D(C 8,C 3,C 2,C 1) 174.70 -0.002151 0.91 175.61 + 63. D(H 7,C 4,C 3,C 2) 174.69 -0.003248 2.28 176.97 + 64. D(H 7,C 4,C 3,C 8) 6.13 0.002109 -0.99 5.14 + 65. D(C 18,C 4,C 3,C 2) -5.55 -0.003229 2.15 -3.40 + 66. D(C 18,C 4,C 3,C 8) -174.11 0.002129 -1.12 -175.24 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.006167 0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 4.79 0.000578 3.32 8.12 + 69. D(H 11,C 8,C 3,C 2) 1.21 -0.001064 4.49 5.70 + 70. D(H 11,C 8,C 3,C 4) 169.63 -0.006654 7.82 177.45 + 71. D(H 10,C 9,C 8,C 3) -8.05 -0.002933 1.02 -7.03 + 72. D(H 10,C 9,C 8,H 11) -172.10 0.006222 -3.96 -176.06 + 73. D(H 12,C 9,C 8,C 3) 172.07 -0.005381 3.21 175.28 + 74. D(H 12,C 9,C 8,H 11) 8.02 0.003774 -1.77 6.25 + 75. D(H 14,C 13,C 0,C 1) 179.05 -0.000305 0.21 179.26 + 76. D(H 14,C 13,C 0,C 18) 0.28 0.000390 -0.31 -0.03 + 77. D(C 15,C 13,C 0,C 1) -0.99 -0.000288 0.20 -0.80 + 78. D(C 15,C 13,C 0,C 18) -179.77 0.000407 -0.32 -180.09 + 79. D(H 16,C 15,C 13,C 0) 0.02 0.000032 -0.02 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.97 0.000050 -0.03 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000018 -0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000036 -0.03 -0.04 + 83. D(C 4,C 18,C 0,C 1) 1.12 0.000663 -0.44 0.68 + 84. D(H 19,C 18,C 4,C 3) -178.63 0.000902 -0.54 -179.16 + 85. D(H 19,C 18,C 0,C 1) -178.00 0.001092 -0.74 -178.74 + 86. D(H 19,C 18,C 0,C 13) 0.84 0.000407 -0.24 0.60 + 87. D(C 0,C 18,C 4,C 3) 2.26 0.001329 -0.84 1.42 + 88. D(C 4,C 18,C 0,C 13) 179.95 -0.000022 0.06 180.01 + 89. D(C 0,C 18,C 4,H 7) -177.98 0.001345 -0.97 -178.95 + 90. D(H 19,C 18,C 4,H 7) 1.13 0.000918 -0.67 0.46 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.354309 -1.360112 -0.061998 + C -0.911436 -0.963419 0.373826 + C -1.227747 0.374633 0.502052 + C -0.288887 1.374742 0.229295 + C 0.961177 0.976651 -0.248223 + H -1.660074 -1.706296 0.607360 + H -2.220992 0.655339 0.828327 + H 1.697631 1.720077 -0.517546 + C -0.722919 2.803562 0.291077 + C -0.078821 3.819068 -0.215114 + H 0.901626 3.757645 -0.646540 + H -1.735706 2.954100 0.644927 + H -0.493610 4.817511 -0.196195 + C 0.748308 -2.794725 -0.217898 + H 1.761123 -2.939577 -0.577407 + C 0.005564 -3.848301 0.033402 + H -1.010574 -3.782320 0.394325 + H 0.384143 -4.850219 -0.111817 + C 1.277821 -0.362847 -0.375989 + H 2.259066 -0.645511 -0.735864 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.669547 -2.570240 -0.117159 + 1 C 6.0000 0 12.011 -1.722365 -1.820599 0.706429 + 2 C 6.0000 0 12.011 -2.320106 0.707954 0.948741 + 3 C 6.0000 0 12.011 -0.545918 2.597885 0.433305 + 4 C 6.0000 0 12.011 1.816361 1.845602 -0.469073 + 5 H 1.0000 0 1.008 -3.137086 -3.224432 1.147745 + 6 H 1.0000 0 1.008 -4.197067 1.238412 1.565312 + 7 H 1.0000 0 1.008 3.208058 3.250474 -0.978020 + 8 C 6.0000 0 12.011 -1.366118 5.297965 0.550056 + 9 C 6.0000 0 12.011 -0.148951 7.216993 -0.406507 + 10 H 1.0000 0 1.008 1.703825 7.100920 -1.221783 + 11 H 1.0000 0 1.008 -3.280009 5.582440 1.218735 + 12 H 1.0000 0 1.008 -0.932787 9.103777 -0.370755 + 13 C 6.0000 0 12.011 1.414098 -5.281266 -0.411767 + 14 H 1.0000 0 1.008 3.328040 -5.554996 -1.091142 + 15 C 6.0000 0 12.011 0.010514 -7.272235 0.063121 + 16 H 1.0000 0 1.008 -1.909708 -7.147549 0.745166 + 17 H 1.0000 0 1.008 0.725925 -9.165586 -0.211304 + 18 C 6.0000 0 12.011 2.414731 -0.685681 -0.710517 + 19 H 1.0000 0 1.008 4.269016 -1.219840 -1.390582 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396216104940 0.00000000 0.00000000 + C 2 1 0 1.380897575486 120.79355009 0.00000000 + C 3 2 1 1.398596030026 121.40058442 358.62126537 + C 4 3 2 1.396123193434 117.63673758 3.39736877 + H 2 1 3 1.080214034043 120.02477473 179.47790511 + H 3 2 1 1.082491325608 119.30339287 179.12390116 + H 5 4 3 1.080547361069 119.95538020 176.97342599 + C 4 3 2 1.494566555637 118.72567568 175.60291098 + C 9 4 3 1.304739009673 125.78063634 196.36363133 + H 10 9 4 1.072928963720 124.23244428 352.94397132 + H 9 4 3 1.083332735236 114.69844530 5.72855335 + H 10 9 4 1.081339774345 121.50038499 175.25544326 + C 1 2 3 1.495879460440 122.94217599 179.99128217 + H 14 1 2 1.084445751172 114.11967649 179.26342285 + C 14 1 2 1.313332756898 126.90279305 359.20390959 + H 16 14 1 1.080349483826 123.15176938 0.00000000 + H 16 14 1 1.080856358478 121.32103299 180.01815464 + C 5 4 3 1.382331778945 120.86512384 356.59462307 + H 19 5 4 1.082705681122 119.42632357 180.84005835 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638466062106 0.00000000 0.00000000 + C 2 1 0 2.609518236665 120.79355009 0.00000000 + C 3 2 1 2.642963468739 121.40058442 358.62126537 + C 4 3 2 2.638290484805 117.63673758 3.39736877 + H 2 1 3 2.041308690359 120.02477473 179.47790511 + H 3 2 1 2.045612147745 119.30339287 179.12390116 + H 5 4 3 2.041938587151 119.95538020 176.97342599 + C 4 3 2 2.824321479072 118.72567568 175.60291098 + C 9 4 3 2.465599404525 125.78063634 196.36363133 + H 10 9 4 2.027541902582 124.23244428 352.94397132 + H 9 4 3 2.047202181509 114.69844530 5.72855335 + H 10 9 4 2.043436031228 121.50038499 175.25544326 + C 1 2 3 2.826802509589 122.94217599 179.99128217 + H 14 1 2 2.049305476809 114.11967649 179.26342285 + C 14 1 2 2.481839233246 126.90279305 359.20390959 + H 16 14 1 2.041564653354 123.15176938 0.00000000 + H 16 14 1 2.042522507631 121.32103299 180.01815464 + C 5 4 3 2.612228488422 120.86512384 356.59462307 + H 19 5 4 2.046017220962 119.42632357 180.84005835 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7721449623 0.000000000000 0.00736993 0.00039311 0.0189563 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77286038 -0.0007154130 0.002448 0.002448 0.024517 0.001253 + *** Restarting incremental Fock matrix formation *** + 2 -379.77524966 -0.0023892867 0.003154 0.004114 0.011526 0.000515 + 3 -379.77560131 -0.0003516506 0.001443 0.003196 0.007840 0.000338 + 4 -379.77567119 -0.0000698819 0.000163 0.000250 0.001052 0.000046 + 5 -379.77567241 -0.0000012167 0.000093 0.000096 0.000423 0.000018 + 6 -379.77567270 -0.0000002938 0.000014 0.000028 0.000136 0.000005 + 7 -379.77567272 -0.0000000159 0.000007 0.000013 0.000022 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77567272 Eh -10334.22144 eV + Last Energy change ... -1.5044e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1482e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775672722337 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001068480 0.000283552 -0.000328020 + 2 C : -0.001467947 -0.000042549 0.000727160 + 3 C : -0.002893727 -0.001086226 -0.005040031 + 4 C : 0.005214635 0.005285883 0.009517601 + 5 C : 0.000019962 -0.000829301 -0.005222926 + 6 H : 0.000802423 0.000652167 -0.000079106 + 7 H : -0.000158026 -0.000316405 -0.000541575 + 8 H : -0.001021323 -0.000396062 -0.000656428 + 9 C : 0.008869754 0.011487251 0.008192806 + 10 C : -0.003959043 -0.018745415 -0.002901973 + 11 H : -0.006438034 0.003396174 0.002732607 + 12 H : -0.001391108 0.000158622 -0.006565717 + 13 H : 0.001734476 0.000496851 -0.000116721 + 14 C : -0.000520082 -0.000223638 0.000163186 + 15 H : 0.000041913 0.000098600 0.000010594 + 16 C : 0.000427615 0.000237605 -0.000187472 + 17 H : 0.000057312 -0.000134863 -0.000029558 + 18 H : -0.000222162 0.000193267 0.000086978 + 19 C : -0.000240529 -0.000363670 0.000276783 + 20 H : 0.000075413 -0.000151841 -0.000038186 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0312866050 +RMS gradient ... 0.0040390833 +MAX gradient ... 0.0187454148 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.897 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.748 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775672722 Eh +Current gradient norm .... 0.031286605 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.931833747 +Lowest eigenvalues of augmented Hessian: + -0.003815475 0.012007078 0.020515106 0.021132786 0.022210621 +Length of the computed step .... 0.389431566 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003815 + iter: 1 x= -0.008190 g= 14.094504 f(x)= 0.061657 + iter: 2 x= -0.010031 g= 8.059244 f(x)= 0.014833 + iter: 3 x= -0.010252 g= 6.551671 f(x)= 0.001451 + iter: 4 x= -0.010255 g= 6.396417 f(x)= 0.000017 + iter: 5 x= -0.010255 g= 6.394553 f(x)= 0.000000 + iter: 6 x= -0.010255 g= 6.394552 f(x)= 0.000000 +The output lambda is .... -0.010255 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0513749329 RMS(Int)= 1.1335362252 + Iter 1: RMS(Cart)= 0.0028973563 RMS(Int)= 0.0023333866 + Iter 2: RMS(Cart)= 0.0003257716 RMS(Int)= 0.0003002747 + Iter 3: RMS(Cart)= 0.0000511087 RMS(Int)= 0.0000399782 + Iter 4: RMS(Cart)= 0.0000059609 RMS(Int)= 0.0000060328 + Iter 5: RMS(Cart)= 0.0000009728 RMS(Int)= 0.0000007738 + Iter 6: RMS(Cart)= 0.0000001167 RMS(Int)= 0.0000001162 + Iter 7: RMS(Cart)= 0.0000000184 RMS(Int)= 0.0000000152 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001319382 RMS(Int)= 0.0003743666 + Iter 1: RMS(Cart)= 0.0000724301 RMS(Int)= 0.0002055179 + Iter 2: RMS(Cart)= 0.0000397623 RMS(Int)= 0.0001128248 + Iter 3: RMS(Cart)= 0.0000218286 RMS(Int)= 0.0000619385 + Iter 4: RMS(Cart)= 0.0000119835 RMS(Int)= 0.0000340030 + Iter 5: RMS(Cart)= 0.0000065787 RMS(Int)= 0.0000186670 + Iter 6: RMS(Cart)= 0.0000036116 RMS(Int)= 0.0000102478 + Iter 7: RMS(Cart)= 0.0000019827 RMS(Int)= 0.0000056258 + Iter 8: RMS(Cart)= 0.0000010885 RMS(Int)= 0.0000030885 + Iter 9: RMS(Cart)= 0.0000005975 RMS(Int)= 0.0000016955 + Iter 10: RMS(Cart)= 0.0000003280 RMS(Int)= 0.0000009308 + Iter 11: RMS(Cart)= 0.0000001801 RMS(Int)= 0.0000005110 + Iter 12: RMS(Cart)= 0.0000000989 RMS(Int)= 0.0000002805 + Iter 13: RMS(Cart)= 0.0000000543 RMS(Int)= 0.0000001540 + Iter 14: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000845 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0142094199 0.0000050000 NO + RMS gradient 0.0021822245 0.0001000000 NO + MAX gradient 0.0157253199 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1958132435 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0105 Max(Angles) 0.99 + Max(Dihed) 11.22 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3962 0.000625 -0.0004 1.3958 + 2. B(C 2,C 1) 1.3809 -0.000618 0.0004 1.3813 + 3. B(C 3,C 2) 1.3986 0.001668 -0.0017 1.3969 + 4. B(C 4,C 3) 1.3961 0.001490 -0.0013 1.3949 + 5. B(H 5,C 1) 1.0802 -0.001022 0.0012 1.0814 + 6. B(H 6,C 2) 1.0825 -0.000100 0.0001 1.0826 + 7. B(H 7,C 4) 1.0805 -0.000805 0.0010 1.0815 + 8. B(C 8,C 3) 1.4946 -0.002666 0.0030 1.4975 + 9. B(C 9,C 8) 1.3047 -0.015725 0.0105 1.3152 + 10. B(H 10,C 9) 1.0729 -0.007176 0.0093 1.0822 + 11. B(H 11,C 8) 1.0833 -0.000822 0.0009 1.0843 + 12. B(H 12,C 9) 1.0813 -0.000209 0.0000 1.0814 + 13. B(C 13,C 0) 1.4959 -0.000225 0.0002 1.4961 + 14. B(H 14,C 13) 1.0844 0.000022 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3133 -0.000411 0.0001 1.3135 + 16. B(H 16,C 15) 1.0803 -0.000072 0.0001 1.0804 + 17. B(H 17,C 15) 1.0809 -0.000269 0.0003 1.0812 + 18. B(C 18,C 0) 1.3950 -0.000523 0.0004 1.3954 + 19. B(C 18,C 4) 1.3823 0.000036 -0.0001 1.3822 + 20. B(H 19,C 18) 1.0827 0.000121 -0.0002 1.0826 + 21. A(C 13,C 0,C 18) 119.19 -0.000122 -0.00 119.19 + 22. A(C 1,C 0,C 18) 117.86 0.000380 -0.00 117.86 + 23. A(C 1,C 0,C 13) 122.94 -0.000262 0.02 122.96 + 24. A(C 0,C 1,C 2) 120.79 0.000121 0.01 120.81 + 25. A(C 0,C 1,H 5) 120.02 -0.000132 0.01 120.03 + 26. A(C 2,C 1,H 5) 119.18 0.000010 -0.02 119.16 + 27. A(C 1,C 2,H 6) 119.30 -0.000278 0.06 119.36 + 28. A(C 1,C 2,C 3) 121.40 -0.000085 -0.01 121.39 + 29. A(C 3,C 2,H 6) 119.29 0.000360 -0.04 119.25 + 30. A(C 2,C 3,C 8) 118.73 -0.001162 0.41 119.14 + 31. A(C 4,C 3,C 8) 123.15 0.001285 0.11 123.25 + 32. A(C 2,C 3,C 4) 117.64 -0.000584 0.24 117.88 + 33. A(C 3,C 4,H 7) 119.96 -0.000242 0.05 120.00 + 34. A(H 7,C 4,C 18) 119.18 0.000181 -0.02 119.16 + 35. A(C 3,C 4,C 18) 120.87 0.000062 -0.03 120.84 + 36. A(C 3,C 8,C 9) 125.78 -0.004002 0.99 126.77 + 37. A(C 3,C 8,H 11) 114.70 0.002830 0.14 114.83 + 38. A(C 9,C 8,H 11) 118.69 0.000219 0.46 119.15 + 39. A(H 10,C 9,H 12) 114.23 -0.003123 0.57 114.80 + 40. A(C 8,C 9,H 10) 124.23 0.002868 -0.49 123.74 + 41. A(C 8,C 9,H 12) 121.50 0.000228 -0.08 121.42 + 42. A(C 0,C 13,H 14) 114.12 -0.000175 0.03 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000140 -0.02 126.88 + 44. A(H 14,C 13,C 15) 118.98 0.000035 -0.01 118.97 + 45. A(C 13,C 15,H 16) 123.15 0.000077 -0.01 123.14 + 46. A(C 13,C 15,H 17) 121.32 0.000113 -0.02 121.30 + 47. A(H 16,C 15,H 17) 115.53 -0.000190 0.03 115.56 + 48. A(C 0,C 18,C 4) 121.35 -0.000008 0.02 121.37 + 49. A(C 0,C 18,H 19) 119.22 -0.000131 0.01 119.23 + 50. A(C 4,C 18,H 19) 119.43 0.000136 -0.03 119.40 + 51. D(C 2,C 1,C 0,C 13) 179.99 0.000077 -0.18 179.82 + 52. D(C 2,C 1,C 0,C 18) -0.71 -0.000378 0.51 -0.20 + 53. D(H 5,C 1,C 0,C 13) -0.53 -0.000156 0.13 -0.41 + 54. D(H 5,C 1,C 0,C 18) 178.77 -0.000611 0.81 179.58 + 55. D(C 3,C 2,C 1,H 5) 179.14 -0.000700 0.88 180.02 + 56. D(C 3,C 2,C 1,C 0) -1.38 -0.000931 1.18 -0.20 + 57. D(H 6,C 2,C 1,H 5) -0.36 -0.000368 0.47 0.11 + 58. D(H 6,C 2,C 1,C 0) 179.12 -0.000599 0.77 179.89 + 59. D(C 4,C 3,C 2,H 6) -177.11 0.001772 -2.28 -179.38 + 60. D(C 4,C 3,C 2,C 1) 3.40 0.002108 -2.69 0.71 + 61. D(C 8,C 3,C 2,H 6) -4.90 -0.001745 1.95 -2.95 + 62. D(C 8,C 3,C 2,C 1) 175.60 -0.001409 1.54 177.14 + 63. D(H 7,C 4,C 3,C 2) 176.97 -0.002099 2.68 179.65 + 64. D(H 7,C 4,C 3,C 8) 5.14 0.001800 -1.75 3.39 + 65. D(C 18,C 4,C 3,C 2) -3.41 -0.002059 2.56 -0.84 + 66. D(C 18,C 4,C 3,C 8) -175.24 0.001839 -1.87 -177.11 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.004848 0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 8.11 0.000957 4.46 12.58 + 69. D(H 11,C 8,C 3,C 2) 5.73 -0.001087 6.75 12.48 + 70. D(H 11,C 8,C 3,C 4) 177.48 -0.004979 11.22 188.70 + 71. D(H 10,C 9,C 8,C 3) -7.06 -0.003312 3.93 -3.13 + 72. D(H 10,C 9,C 8,H 11) -176.04 0.002613 -3.15 -179.18 + 73. D(H 12,C 9,C 8,C 3) 175.26 -0.002371 2.71 177.97 + 74. D(H 12,C 9,C 8,H 11) 6.27 0.003554 -4.36 1.91 + 75. D(H 14,C 13,C 0,C 1) 179.26 -0.000198 0.26 179.53 + 76. D(H 14,C 13,C 0,C 18) -0.03 0.000259 -0.43 -0.46 + 77. D(C 15,C 13,C 0,C 1) -0.80 -0.000192 0.26 -0.54 + 78. D(C 15,C 13,C 0,C 18) 179.91 0.000265 -0.44 179.47 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000003 -0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.94 0.000009 -0.01 179.92 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000002 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000008 -0.01 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.68 0.000421 -0.62 0.06 + 84. D(H 19,C 18,C 4,C 3) -179.16 0.000508 -0.57 -179.73 + 85. D(H 19,C 18,C 0,C 1) -178.73 0.000755 -1.02 -179.75 + 86. D(H 19,C 18,C 0,C 13) 0.60 0.000316 -0.35 0.24 + 87. D(C 0,C 18,C 4,C 3) 1.42 0.000844 -0.97 0.46 + 88. D(C 4,C 18,C 0,C 13) -179.99 -0.000018 0.04 -179.95 + 89. D(C 0,C 18,C 4,H 7) -178.95 0.000882 -1.08 -180.03 + 90. D(H 19,C 18,C 4,H 7) 0.46 0.000546 -0.69 -0.22 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.352533 -1.364544 -0.067180 + C -0.916958 -0.967374 0.355713 + C -1.234972 0.371248 0.477853 + C -0.302254 1.370205 0.188528 + C 0.962641 0.972434 -0.244638 + H -1.666969 -1.710678 0.588926 + H -2.227304 0.653180 0.806145 + H 1.710779 1.715864 -0.484036 + C -0.723425 2.804571 0.276747 + C -0.092416 3.837892 -0.236992 + H 0.854979 3.766992 -0.755382 + H -1.676474 2.964867 0.768339 + H -0.488889 4.840292 -0.151334 + C 0.750289 -2.799414 -0.212600 + H 1.767725 -2.944871 -0.558428 + C 0.005235 -3.852795 0.033362 + H -1.015521 -3.786080 0.381095 + H 0.386938 -4.855061 -0.103253 + C 1.281936 -0.367089 -0.364395 + H 2.272127 -0.649638 -0.698469 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.666191 -2.578615 -0.126951 + 1 C 6.0000 0 12.011 -1.732800 -1.828072 0.672200 + 2 C 6.0000 0 12.011 -2.333760 0.701557 0.903011 + 3 C 6.0000 0 12.011 -0.571177 2.589312 0.356267 + 4 C 6.0000 0 12.011 1.819127 1.837633 -0.462299 + 5 H 1.0000 0 1.008 -3.150114 -3.232713 1.112908 + 6 H 1.0000 0 1.008 -4.208995 1.234332 1.523394 + 7 H 1.0000 0 1.008 3.232903 3.242512 -0.914696 + 8 C 6.0000 0 12.011 -1.367075 5.299872 0.522975 + 9 C 6.0000 0 12.011 -0.174641 7.252564 -0.447850 + 10 H 1.0000 0 1.008 1.615677 7.118584 -1.427466 + 11 H 1.0000 0 1.008 -3.168076 5.602786 1.451951 + 12 H 1.0000 0 1.008 -0.923866 9.146826 -0.285981 + 13 C 6.0000 0 12.011 1.417840 -5.290125 -0.401755 + 14 H 1.0000 0 1.008 3.340516 -5.564999 -1.055277 + 15 C 6.0000 0 12.011 0.009893 -7.280727 0.063046 + 16 H 1.0000 0 1.008 -1.919057 -7.154654 0.720164 + 17 H 1.0000 0 1.008 0.731206 -9.174736 -0.195119 + 18 C 6.0000 0 12.011 2.422509 -0.693698 -0.688607 + 19 H 1.0000 0 1.008 4.293698 -1.227639 -1.319916 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395776306002 0.00000000 0.00000000 + C 2 1 0 1.381288978419 120.79398627 0.00000000 + C 3 2 1 1.396992447606 121.39663309 359.79441582 + C 4 3 2 1.394923885870 117.76388205 0.71879885 + H 2 1 3 1.081390092399 120.03717074 179.77658960 + H 3 2 1 1.082582308532 119.35588388 179.89042124 + H 5 4 3 1.081531235764 119.99880939 179.65305361 + C 4 3 2 1.497523017209 119.00867520 177.13645987 + C 9 4 3 1.315237875164 126.48239387 196.36363176 + H 10 9 4 1.082272061670 123.75225870 356.85045998 + H 9 4 3 1.084278503998 114.55180119 12.52625958 + H 10 9 4 1.081357403369 121.42901446 177.94493087 + C 1 2 3 1.496063647680 122.96837268 179.81723123 + H 14 1 2 1.084403787477 114.14810532 179.52687361 + C 14 1 2 1.313473891341 126.88165867 359.45864889 + H 16 14 1 1.080421887859 123.13829591 0.00000000 + H 16 14 1 1.081156290530 121.30111748 180.01696423 + C 5 4 3 1.382249027698 120.84454214 359.15618711 + H 19 5 4 1.082551588033 119.40378975 180.27475487 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637634962560 0.00000000 0.00000000 + C 2 1 0 2.610257881016 120.79398627 0.00000000 + C 3 2 1 2.639933137131 121.39663309 359.79441582 + C 4 3 2 2.636024121960 117.76388205 0.71879885 + H 2 1 3 2.043531118570 120.03717074 179.77658960 + H 3 2 1 2.045784080554 119.35588388 179.89042124 + H 5 4 3 2.043797840875 119.99880939 179.65305361 + C 4 3 2 2.829908381768 119.00867520 177.13645987 + C 9 4 3 2.485439385021 126.48239387 196.36363176 + H 10 9 4 2.045197798951 123.75225870 356.85045998 + H 9 4 3 2.048989425454 114.55180119 12.52625958 + H 10 9 4 2.043469345255 121.42901446 177.94493087 + C 1 2 3 2.827150573031 122.96837268 179.81723123 + H 14 1 2 2.049226176919 114.14810532 179.52687361 + C 14 1 2 2.482105938690 126.88165867 359.45864889 + H 16 14 1 2.041701477147 123.13829591 0.00000000 + H 16 14 1 2.043089297068 121.30111748 180.01696423 + C 5 4 3 2.612072111228 120.84454214 359.15618711 + H 19 5 4 2.045726027224 119.40378975 180.27475487 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7728812625 0.000000000000 0.00965678 0.00039588 0.0251481 0.7000 + 1 -379.7737296920 -0.000848429548 0.00966040 0.00039553 0.0216039 0.7000 + ***Turning on DIIS*** + 2 -379.7745025442 -0.000772852174 0.02755633 0.00112746 0.0180555 0.0000 + 3 -379.7787562565 -0.004253712312 0.01473815 0.00061082 0.0079155 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77778516 0.0009710937 0.002169 0.002169 0.004447 0.000198 + *** Restarting incremental Fock matrix formation *** + 5 -379.77749949 0.0002856770 0.000500 0.000652 0.000894 0.000057 + 6 -379.77750450 -0.0000050160 0.000229 0.000558 0.000771 0.000048 + 7 -379.77750586 -0.0000013608 0.000014 0.000022 0.000080 0.000003 + 8 -379.77750587 -0.0000000075 0.000008 0.000009 0.000029 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77750587 Eh -10334.27132 eV + Last Energy change ... -1.7466e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8117e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777505871826 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000414216 0.000105504 -0.000206498 + 2 C : -0.000433490 0.000364412 0.000013548 + 3 C : -0.000628532 -0.000590032 -0.002240081 + 4 C : 0.002664211 0.000631687 0.004494815 + 5 C : -0.000553047 -0.001086820 -0.001638001 + 6 H : -0.000014796 -0.000107449 -0.000092432 + 7 H : 0.000035724 -0.000124693 0.000098555 + 8 H : 0.000025819 -0.000135135 0.000019432 + 9 C : -0.001639689 -0.001400662 0.003938494 + 10 C : -0.001906875 -0.000477115 -0.002687416 + 11 H : 0.001685410 0.002126200 -0.000192246 + 12 H : -0.000284532 0.000348845 -0.000970144 + 13 H : 0.000994498 0.000344683 -0.000537477 + 14 C : -0.000209217 -0.000132939 0.000175448 + 15 H : 0.000004486 0.000041488 0.000029320 + 16 C : 0.000205992 0.000247707 -0.000084031 + 17 H : 0.000000351 -0.000067925 0.000019008 + 18 H : -0.000070555 -0.000042633 0.000013720 + 19 C : -0.000209918 -0.000010668 -0.000050834 + 20 H : -0.000080056 -0.000034454 -0.000103179 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0089282533 +RMS gradient ... 0.0011526325 +MAX gradient ... 0.0044948151 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.897 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.747 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777505872 Eh +Current gradient norm .... 0.008928253 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.987112448 +Lowest eigenvalues of augmented Hessian: + -0.000525761 0.012007178 0.017578770 0.021172720 0.022772823 +Length of the computed step .... 0.162117469 +The final length of the internal step .... 0.162117469 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0170886816 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0317790616 RMS(Int)= 1.6194442368 + Iter 1: RMS(Cart)= 0.0011725623 RMS(Int)= 0.0008171122 + Iter 2: RMS(Cart)= 0.0000807330 RMS(Int)= 0.0000482978 + Iter 3: RMS(Cart)= 0.0000062954 RMS(Int)= 0.0000050691 + Iter 4: RMS(Cart)= 0.0000005154 RMS(Int)= 0.0000003670 + Iter 5: RMS(Cart)= 0.0000000435 RMS(Int)= 0.0000000357 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000295361 RMS(Int)= 0.0000842205 + Iter 1: RMS(Cart)= 0.0000162131 RMS(Int)= 0.0000462305 + Iter 2: RMS(Cart)= 0.0000088997 RMS(Int)= 0.0000253770 + Iter 3: RMS(Cart)= 0.0000048852 RMS(Int)= 0.0000139300 + Iter 4: RMS(Cart)= 0.0000026816 RMS(Int)= 0.0000076465 + Iter 5: RMS(Cart)= 0.0000014720 RMS(Int)= 0.0000041973 + Iter 6: RMS(Cart)= 0.0000008080 RMS(Int)= 0.0000023040 + Iter 7: RMS(Cart)= 0.0000004435 RMS(Int)= 0.0000012647 + Iter 8: RMS(Cart)= 0.0000002435 RMS(Int)= 0.0000006942 + Iter 9: RMS(Cart)= 0.0000001336 RMS(Int)= 0.0000003811 + Iter 10: RMS(Cart)= 0.0000000734 RMS(Int)= 0.0000002092 + Iter 11: RMS(Cart)= 0.0000000403 RMS(Int)= 0.0000001148 + Iter 12: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000630 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0018331495 0.0000050000 NO + RMS gradient 0.0006399209 0.0001000000 NO + MAX gradient 0.0032720326 0.0003000000 NO + RMS step 0.0170886816 0.0020000000 NO + MAX step 0.0933009680 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.60 + Max(Dihed) 5.35 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3958 0.000012 0.0000 1.3958 + 2. B(C 2,C 1) 1.3813 -0.000331 0.0004 1.3817 + 3. B(C 3,C 2) 1.3970 0.000565 -0.0010 1.3960 + 4. B(C 4,C 3) 1.3949 0.000446 -0.0007 1.3942 + 5. B(H 5,C 1) 1.0814 0.000064 0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000035 0.0001 1.0827 + 7. B(H 7,C 4) 1.0815 -0.000079 0.0003 1.0818 + 8. B(C 8,C 3) 1.4975 0.001200 -0.0015 1.4960 + 9. B(C 9,C 8) 1.3152 0.003272 -0.0026 1.3126 + 10. B(H 10,C 9) 1.0823 0.001428 -0.0018 1.0805 + 11. B(H 11,C 8) 1.0843 -0.000138 0.0004 1.0846 + 12. B(H 12,C 9) 1.0814 -0.000088 0.0001 1.0815 + 13. B(C 13,C 0) 1.4961 -0.000077 0.0001 1.4962 + 14. B(H 14,C 13) 1.0844 -0.000011 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 -0.000197 0.0002 1.3136 + 16. B(H 16,C 15) 1.0804 0.000002 0.0000 1.0804 + 17. B(H 17,C 15) 1.0812 0.000013 0.0000 1.0812 + 18. B(C 18,C 0) 1.3954 -0.000352 0.0005 1.3959 + 19. B(C 18,C 4) 1.3822 -0.000086 0.0001 1.3823 + 20. B(H 19,C 18) 1.0826 -0.000032 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.20 0.000077 -0.03 119.17 + 22. A(C 1,C 0,C 18) 117.84 -0.000024 0.03 117.86 + 23. A(C 1,C 0,C 13) 122.97 -0.000053 0.00 122.97 + 24. A(C 0,C 1,C 2) 120.79 -0.000023 0.01 120.80 + 25. A(C 0,C 1,H 5) 120.04 -0.000080 0.02 120.05 + 26. A(C 2,C 1,H 5) 119.17 0.000103 -0.02 119.14 + 27. A(C 1,C 2,H 6) 119.36 -0.000318 0.08 119.44 + 28. A(C 1,C 2,C 3) 121.40 0.000394 -0.10 121.29 + 29. A(C 3,C 2,H 6) 119.25 -0.000077 0.02 119.27 + 30. A(C 2,C 3,C 8) 119.01 -0.000986 0.37 119.38 + 31. A(C 4,C 3,C 8) 123.12 0.001622 -0.13 122.99 + 32. A(C 2,C 3,C 4) 117.76 -0.000728 0.21 117.98 + 33. A(C 3,C 4,H 7) 120.00 -0.000015 0.02 120.02 + 34. A(H 7,C 4,C 18) 119.15 -0.000237 0.06 119.21 + 35. A(C 3,C 4,C 18) 120.84 0.000252 -0.08 120.77 + 36. A(C 3,C 8,C 9) 126.48 0.000049 0.09 126.57 + 37. A(C 3,C 8,H 11) 114.55 0.000429 -0.09 114.46 + 38. A(C 9,C 8,H 11) 118.86 -0.000561 0.15 119.00 + 39. A(H 10,C 9,H 12) 114.81 -0.002249 0.60 115.41 + 40. A(C 8,C 9,H 10) 123.75 0.002082 -0.52 123.23 + 41. A(C 8,C 9,H 12) 121.43 0.000155 -0.07 121.36 + 42. A(C 0,C 13,H 14) 114.15 -0.000074 0.02 114.17 + 43. A(C 0,C 13,C 15) 126.88 0.000066 -0.01 126.87 + 44. A(H 14,C 13,C 15) 118.97 0.000009 -0.00 118.97 + 45. A(C 13,C 15,H 16) 123.14 0.000037 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.30 0.000065 -0.02 121.28 + 47. A(H 16,C 15,H 17) 115.56 -0.000102 0.03 115.59 + 48. A(C 0,C 18,C 4) 121.36 0.000122 -0.01 121.35 + 49. A(C 0,C 18,H 19) 119.24 -0.000109 0.02 119.26 + 50. A(C 4,C 18,H 19) 119.40 -0.000013 -0.00 119.40 + 51. D(C 2,C 1,C 0,C 13) 179.82 -0.000047 0.13 179.94 + 52. D(C 2,C 1,C 0,C 18) -0.20 -0.000163 0.37 0.17 + 53. D(H 5,C 1,C 0,C 13) -0.41 -0.000135 0.30 -0.10 + 54. D(H 5,C 1,C 0,C 18) 179.58 -0.000251 0.55 180.13 + 55. D(C 3,C 2,C 1,H 5) -179.98 -0.000145 0.23 -179.75 + 56. D(C 3,C 2,C 1,C 0) -0.21 -0.000232 0.40 0.20 + 57. D(H 6,C 2,C 1,H 5) 0.11 -0.000082 0.14 0.25 + 58. D(H 6,C 2,C 1,C 0) 179.89 -0.000169 0.31 180.20 + 59. D(C 4,C 3,C 2,H 6) -179.38 0.000549 -1.05 -180.43 + 60. D(C 4,C 3,C 2,C 1) 0.72 0.000613 -1.15 -0.43 + 61. D(C 8,C 3,C 2,H 6) -2.96 -0.000990 2.18 -0.78 + 62. D(C 8,C 3,C 2,C 1) 177.14 -0.000926 2.09 179.22 + 63. D(H 7,C 4,C 3,C 2) 179.65 -0.000634 1.24 180.89 + 64. D(H 7,C 4,C 3,C 8) 3.39 0.001078 -2.19 1.20 + 65. D(C 18,C 4,C 3,C 2) -0.84 -0.000616 1.14 0.30 + 66. D(C 18,C 4,C 3,C 8) -177.10 0.001096 -2.28 -179.39 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.001889 0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 12.58 0.000167 3.45 16.03 + 69. D(H 11,C 8,C 3,C 2) 12.53 0.000393 1.89 14.42 + 70. D(H 11,C 8,C 3,C 4) -171.26 -0.001329 5.35 -165.91 + 71. D(H 10,C 9,C 8,C 3) -3.15 -0.001537 3.28 0.13 + 72. D(H 10,C 9,C 8,H 11) -179.16 -0.000019 1.36 -177.81 + 73. D(H 12,C 9,C 8,C 3) 177.94 -0.000710 0.73 178.68 + 74. D(H 12,C 9,C 8,H 11) 1.93 0.000808 -1.19 0.74 + 75. D(H 14,C 13,C 0,C 1) 179.53 -0.000048 0.09 179.61 + 76. D(H 14,C 13,C 0,C 18) -0.46 0.000069 -0.16 -0.62 + 77. D(C 15,C 13,C 0,C 1) -0.54 -0.000055 0.10 -0.44 + 78. D(C 15,C 13,C 0,C 18) 179.47 0.000062 -0.14 179.33 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000012 0.02 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.92 -0.000020 0.03 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000005 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000012 0.02 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.07 0.000156 -0.37 -0.30 + 84. D(H 19,C 18,C 4,C 3) -179.73 0.000114 -0.14 -179.87 + 85. D(H 19,C 18,C 0,C 1) -179.74 0.000288 -0.64 -180.38 + 86. D(H 19,C 18,C 0,C 13) 0.24 0.000177 -0.40 -0.16 + 87. D(C 0,C 18,C 4,C 3) 0.47 0.000247 -0.41 0.05 + 88. D(C 4,C 18,C 0,C 13) -179.95 0.000045 -0.13 -180.08 + 89. D(C 0,C 18,C 4,H 7) 179.97 0.000265 -0.50 179.47 + 90. D(H 19,C 18,C 4,H 7) -0.22 0.000133 -0.23 -0.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.351359 -1.364040 -0.069558 + C -0.921297 -0.967293 0.343852 + C -1.243282 0.371615 0.456350 + C -0.313236 1.369224 0.158093 + C 0.959880 0.973339 -0.250003 + H -1.670241 -1.710732 0.580134 + H -2.236230 0.654315 0.782349 + H 1.711546 1.717855 -0.475769 + C -0.716757 2.804635 0.279784 + C -0.091903 3.838472 -0.233692 + H 0.811112 3.752767 -0.820822 + H -1.638345 2.966754 0.828274 + H -0.471394 4.843649 -0.110193 + C 0.752547 -2.798890 -0.206923 + H 1.772796 -2.944249 -0.544447 + C 0.006878 -3.852536 0.036853 + H -1.016756 -3.785791 0.376031 + H 0.391280 -4.854648 -0.093259 + C 1.283018 -0.366160 -0.360115 + H 2.279025 -0.648285 -0.676936 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.663972 -2.577662 -0.131446 + 1 C 6.0000 0 12.011 -1.740999 -1.827920 0.649785 + 2 C 6.0000 0 12.011 -2.349463 0.702251 0.862376 + 3 C 6.0000 0 12.011 -0.591930 2.587459 0.298752 + 4 C 6.0000 0 12.011 1.813910 1.839344 -0.472437 + 5 H 1.0000 0 1.008 -3.156299 -3.232816 1.096295 + 6 H 1.0000 0 1.008 -4.225862 1.236477 1.478426 + 7 H 1.0000 0 1.008 3.234353 3.246275 -0.899074 + 8 C 6.0000 0 12.011 -1.354475 5.299992 0.528715 + 9 C 6.0000 0 12.011 -0.173671 7.253661 -0.441613 + 10 H 1.0000 0 1.008 1.532780 7.091702 -1.551129 + 11 H 1.0000 0 1.008 -3.096022 5.606352 1.565211 + 12 H 1.0000 0 1.008 -0.890806 9.153169 -0.208236 + 13 C 6.0000 0 12.011 1.422107 -5.289136 -0.391029 + 14 H 1.0000 0 1.008 3.350098 -5.563824 -1.028856 + 15 C 6.0000 0 12.011 0.012997 -7.280237 0.069642 + 16 H 1.0000 0 1.008 -1.921390 -7.154109 0.710595 + 17 H 1.0000 0 1.008 0.739412 -9.173955 -0.176234 + 18 C 6.0000 0 12.011 2.424553 -0.691941 -0.680519 + 19 H 1.0000 0 1.008 4.306734 -1.225082 -1.279224 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395696709695 0.00000000 0.00000000 + C 2 1 0 1.381667901562 120.80254472 0.00000000 + C 3 2 1 1.396125927618 121.31911652 0.19918305 + C 4 3 2 1.394306407448 117.89833512 359.56492106 + H 2 1 3 1.081410406335 120.05315950 179.95515375 + H 3 2 1 1.082653999920 119.42509304 180.20941369 + H 5 4 3 1.081793045481 120.00763826 180.88992894 + C 4 3 2 1.496008631948 119.24520082 179.25042200 + C 9 4 3 1.312600255735 126.54800940 196.36364022 + H 10 9 4 1.080510813429 123.22552314 0.14531520 + H 9 4 3 1.084641231286 114.43943858 14.40781327 + H 10 9 4 1.081501633029 121.35433026 178.68955997 + C 1 2 3 1.496200548006 122.97696536 179.94284690 + H 14 1 2 1.084416738930 114.16673195 179.61237793 + C 14 1 2 1.313627588688 126.86674750 359.56066021 + H 16 14 1 1.080426603097 123.12794608 0.00000000 + H 16 14 1 1.081167528595 121.28431298 180.02062498 + C 5 4 3 1.382316740334 120.79027209 0.30586633 + H 19 5 4 1.082589975444 119.40053521 180.13325929 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637484547339 0.00000000 0.00000000 + C 2 1 0 2.610973941981 120.80254472 0.00000000 + C 3 2 1 2.638295651665 121.31911652 0.19918305 + C 4 3 2 2.634857256848 117.89833512 359.56492106 + H 2 1 3 2.043569506346 120.05315950 179.95515375 + H 3 2 1 2.045919557643 119.42509304 180.20941369 + H 5 4 3 2.044292589540 120.00763826 180.88992894 + C 4 3 2 2.827046608364 119.24520082 179.25042200 + C 9 4 3 2.480455006653 126.54800940 196.36364022 + H 10 9 4 2.041869522121 123.22552314 0.14531520 + H 9 4 3 2.049674880689 114.43943858 14.40781327 + H 10 9 4 2.043741899813 121.35433026 178.68955997 + C 1 2 3 2.827409277154 122.97696536 179.94284690 + H 14 1 2 2.049250651618 114.16673195 179.61237793 + C 14 1 2 2.482396384584 126.86674750 359.56066021 + H 16 14 1 2.041710387655 123.12794608 0.00000000 + H 16 14 1 2.043110533933 121.28431298 180.02062498 + C 5 4 3 2.612200069566 120.79027209 0.30586633 + H 19 5 4 2.045798568917 119.40053521 180.13325929 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7758694369 0.000000000000 0.00533863 0.00025115 0.0149709 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77621177 -0.0003423381 0.002285 0.002285 0.017942 0.000837 + *** Restarting incremental Fock matrix formation *** + 2 -379.77744537 -0.0012335983 0.002927 0.003813 0.008693 0.000400 + 3 -379.77768416 -0.0002387841 0.001336 0.003042 0.006249 0.000292 + 4 -379.77773775 -0.0000535967 0.000076 0.000116 0.000296 0.000018 + 5 -379.77773808 -0.0000003217 0.000027 0.000068 0.000200 0.000012 + 6 -379.77773813 -0.0000000590 0.000012 0.000017 0.000043 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77773814 Eh -10334.27764 eV + Last Energy change ... -2.7082e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.2161e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777738137505 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000024788 -0.000111518 -0.000118969 + 2 C : -0.000075074 0.000120492 0.000232434 + 3 C : -0.000047088 0.000043516 -0.000738880 + 4 C : 0.000464667 0.000513886 0.000093324 + 5 C : -0.000579609 -0.000316485 0.000104136 + 6 H : -0.000046183 -0.000066791 -0.000045334 + 7 H : 0.000004714 -0.000010074 0.000174192 + 8 H : 0.000273029 -0.000011791 0.000131757 + 9 C : 0.001178155 0.000379768 0.000218746 + 10 C : 0.000039792 -0.001785543 0.001624374 + 11 H : -0.000712368 0.000644099 -0.000810102 + 12 H : -0.000331922 0.000190903 -0.000391280 + 13 H : -0.000169623 0.000260529 -0.000562018 + 14 C : -0.000017010 0.000003811 -0.000059952 + 15 H : 0.000007788 0.000004360 -0.000003280 + 16 C : 0.000016196 0.000025254 0.000014658 + 17 H : -0.000014805 -0.000024173 0.000006224 + 18 H : -0.000012483 -0.000035338 0.000014078 + 19 C : 0.000000695 0.000140352 0.000136820 + 20 H : -0.000003657 0.000034744 -0.000020929 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0033860255 +RMS gradient ... 0.0004371340 +MAX gradient ... 0.0017855435 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.894 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777738138 Eh +Current gradient norm .... 0.003386026 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998809433 +Lowest eigenvalues of augmented Hessian: + -0.000078493 0.012004387 0.015133897 0.021194140 0.022773364 +Length of the computed step .... 0.048840492 +The final length of the internal step .... 0.048840492 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0051482399 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0080879429 RMS(Int)= 0.6622829988 + Iter 1: RMS(Cart)= 0.0000844694 RMS(Int)= 0.0000632538 + Iter 2: RMS(Cart)= 0.0000008396 RMS(Int)= 0.0000005911 + Iter 3: RMS(Cart)= 0.0000000223 RMS(Int)= 0.0000000164 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000138405 RMS(Int)= 0.0000398159 + Iter 1: RMS(Cart)= 0.0000076210 RMS(Int)= 0.0000219239 + Iter 2: RMS(Cart)= 0.0000041964 RMS(Int)= 0.0000120720 + Iter 3: RMS(Cart)= 0.0000023107 RMS(Int)= 0.0000066472 + Iter 4: RMS(Cart)= 0.0000012723 RMS(Int)= 0.0000036602 + Iter 5: RMS(Cart)= 0.0000007006 RMS(Int)= 0.0000020154 + Iter 6: RMS(Cart)= 0.0000003858 RMS(Int)= 0.0000011097 + Iter 7: RMS(Cart)= 0.0000002124 RMS(Int)= 0.0000006111 + Iter 8: RMS(Cart)= 0.0000001170 RMS(Int)= 0.0000003365 + Iter 9: RMS(Cart)= 0.0000000644 RMS(Int)= 0.0000001853 + Iter 10: RMS(Cart)= 0.0000000355 RMS(Int)= 0.0000001020 + Iter 11: RMS(Cart)= 0.0000000195 RMS(Int)= 0.0000000562 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002322657 0.0000050000 NO + RMS gradient 0.0002797395 0.0001000000 NO + MAX gradient 0.0011934587 0.0003000000 NO + RMS step 0.0051482399 0.0020000000 NO + MAX step 0.0304608320 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.19 + Max(Dihed) 1.75 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 -0.000003 0.0000 1.3957 + 2. B(C 2,C 1) 1.3817 -0.000067 0.0001 1.3818 + 3. B(C 3,C 2) 1.3961 -0.000002 -0.0001 1.3961 + 4. B(C 4,C 3) 1.3943 -0.000253 0.0001 1.3944 + 5. B(H 5,C 1) 1.0814 0.000068 -0.0001 1.0813 + 6. B(H 6,C 2) 1.0827 0.000045 -0.0000 1.0826 + 7. B(H 7,C 4) 1.0818 0.000154 -0.0002 1.0816 + 8. B(C 8,C 3) 1.4960 -0.000292 0.0000 1.4960 + 9. B(C 9,C 8) 1.3126 -0.001193 0.0006 1.3132 + 10. B(H 10,C 9) 1.0805 -0.000206 -0.0001 1.0804 + 11. B(H 11,C 8) 1.0846 0.000113 -0.0001 1.0845 + 12. B(H 12,C 9) 1.0815 0.000237 -0.0003 1.0812 + 13. B(C 13,C 0) 1.4962 0.000022 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 0.000008 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000040 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000015 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0812 0.000027 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3958 0.000033 0.0000 1.3958 + 19. B(C 18,C 4) 1.3823 -0.000062 0.0001 1.3824 + 20. B(H 19,C 18) 1.0826 -0.000006 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.18 0.000083 -0.01 119.17 + 22. A(C 1,C 0,C 18) 117.84 -0.000128 0.01 117.86 + 23. A(C 1,C 0,C 13) 122.98 0.000045 -0.00 122.97 + 24. A(C 0,C 1,C 2) 120.80 -0.000074 0.01 120.81 + 25. A(C 0,C 1,H 5) 120.05 0.000008 0.00 120.06 + 26. A(C 2,C 1,H 5) 119.14 0.000066 -0.01 119.13 + 27. A(C 1,C 2,H 6) 119.43 -0.000120 0.03 119.45 + 28. A(C 1,C 2,C 3) 121.32 0.000195 -0.04 121.28 + 29. A(C 3,C 2,H 6) 119.26 -0.000075 0.01 119.27 + 30. A(C 2,C 3,C 8) 119.25 -0.000640 0.11 119.35 + 31. A(C 4,C 3,C 8) 122.86 0.000801 -0.15 122.71 + 32. A(C 2,C 3,C 4) 117.90 -0.000161 0.03 117.93 + 33. A(C 3,C 4,H 7) 120.01 0.000124 -0.02 119.99 + 34. A(H 7,C 4,C 18) 119.20 -0.000201 0.04 119.24 + 35. A(C 3,C 4,C 18) 120.79 0.000076 -0.02 120.77 + 36. A(C 3,C 8,C 9) 126.55 0.000697 -0.07 126.48 + 37. A(C 3,C 8,H 11) 114.44 -0.000120 0.04 114.48 + 38. A(C 9,C 8,H 11) 118.98 -0.000594 0.14 119.12 + 39. A(H 10,C 9,H 12) 115.41 -0.000672 0.18 115.58 + 40. A(C 8,C 9,H 10) 123.23 0.000788 -0.19 123.04 + 41. A(C 8,C 9,H 12) 121.35 -0.000143 0.01 121.36 + 42. A(C 0,C 13,H 14) 114.17 -0.000008 0.00 114.17 + 43. A(C 0,C 13,C 15) 126.87 0.000004 -0.00 126.86 + 44. A(H 14,C 13,C 15) 118.97 0.000003 -0.00 118.97 + 45. A(C 13,C 15,H 16) 123.13 0.000015 -0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000022 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000036 0.01 115.60 + 48. A(C 0,C 18,C 4) 121.34 0.000091 -0.02 121.33 + 49. A(C 0,C 18,H 19) 119.26 -0.000011 0.00 119.26 + 50. A(C 4,C 18,H 19) 119.40 -0.000080 0.01 119.41 + 51. D(C 2,C 1,C 0,C 13) 179.94 0.000036 -0.03 179.91 + 52. D(C 2,C 1,C 0,C 18) 0.17 0.000057 -0.13 0.04 + 53. D(H 5,C 1,C 0,C 13) -0.10 -0.000020 0.06 -0.04 + 54. D(H 5,C 1,C 0,C 18) -179.87 0.000001 -0.04 -179.91 + 55. D(C 3,C 2,C 1,H 5) -179.76 0.000007 -0.07 -179.82 + 56. D(C 3,C 2,C 1,C 0) 0.20 -0.000048 0.02 0.22 + 57. D(H 6,C 2,C 1,H 5) 0.25 0.000076 -0.17 0.09 + 58. D(H 6,C 2,C 1,C 0) -179.79 0.000020 -0.08 -179.87 + 59. D(C 4,C 3,C 2,H 6) 179.55 -0.000039 0.20 179.75 + 60. D(C 4,C 3,C 2,C 1) -0.44 0.000030 0.10 -0.34 + 61. D(C 8,C 3,C 2,H 6) -0.76 -0.000164 0.28 -0.48 + 62. D(C 8,C 3,C 2,C 1) 179.25 -0.000096 0.18 179.43 + 63. D(H 7,C 4,C 3,C 2) -179.11 0.000058 -0.21 -179.32 + 64. D(H 7,C 4,C 3,C 8) 1.22 0.000193 -0.33 0.89 + 65. D(C 18,C 4,C 3,C 2) 0.31 -0.000023 -0.11 0.20 + 66. D(C 18,C 4,C 3,C 8) -179.37 0.000112 -0.22 -179.59 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.000763 0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 16.03 0.000628 0.11 16.14 + 69. D(H 11,C 8,C 3,C 2) 14.41 0.000150 0.61 15.01 + 70. D(H 11,C 8,C 3,C 4) -165.92 0.000015 0.71 -165.21 + 71. D(H 10,C 9,C 8,C 3) 0.15 0.000544 -1.13 -0.98 + 72. D(H 10,C 9,C 8,H 11) -177.82 0.001172 -1.75 -179.56 + 73. D(H 12,C 9,C 8,C 3) 178.69 -0.000777 1.25 179.94 + 74. D(H 12,C 9,C 8,H 11) 0.73 -0.000148 0.63 1.36 + 75. D(H 14,C 13,C 0,C 1) 179.61 0.000005 -0.00 179.61 + 76. D(H 14,C 13,C 0,C 18) -0.62 -0.000018 0.10 -0.52 + 77. D(C 15,C 13,C 0,C 1) -0.44 -0.000013 0.03 -0.41 + 78. D(C 15,C 13,C 0,C 18) 179.33 -0.000035 0.13 179.46 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000008 -0.01 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000010 0.02 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000017 -0.02 -180.00 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000001 0.01 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.30 -0.000051 0.12 -0.18 + 84. D(H 19,C 18,C 4,C 3) -179.87 0.000007 0.04 -179.82 + 85. D(H 19,C 18,C 0,C 1) 179.63 -0.000024 0.07 179.70 + 86. D(H 19,C 18,C 0,C 13) -0.15 -0.000003 -0.02 -0.18 + 87. D(C 0,C 18,C 4,C 3) 0.06 0.000035 -0.00 0.06 + 88. D(C 4,C 18,C 0,C 13) 179.92 -0.000030 0.03 179.94 + 89. D(C 0,C 18,C 4,H 7) 179.48 -0.000044 0.10 179.58 + 90. D(H 19,C 18,C 4,H 7) -0.45 -0.000072 0.15 -0.30 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.350542 -1.363426 -0.069652 + C -0.923145 -0.968145 0.341975 + C -1.247501 0.370444 0.452741 + C -0.318429 1.368660 0.153771 + C 0.955145 0.974506 -0.255024 + H -1.670712 -1.712366 0.579704 + H -2.241490 0.652248 0.776180 + H 1.704223 1.720252 -0.484456 + C -0.719778 2.804620 0.276665 + C -0.092552 3.836804 -0.238675 + H 0.818747 3.746275 -0.811966 + H -1.634606 2.968728 0.835579 + H -0.457807 4.844754 -0.098345 + C 0.754137 -2.797854 -0.204328 + H 1.774893 -2.942186 -0.540739 + C 0.009720 -3.852270 0.039999 + H -1.014403 -3.786503 0.377830 + H 0.395774 -4.853923 -0.088460 + C 1.280453 -0.364704 -0.363072 + H 2.276790 -0.645913 -0.679728 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.662428 -2.576501 -0.131623 + 1 C 6.0000 0 12.011 -1.744491 -1.829529 0.646239 + 2 C 6.0000 0 12.011 -2.357435 0.700037 0.855556 + 3 C 6.0000 0 12.011 -0.601744 2.586393 0.290585 + 4 C 6.0000 0 12.011 1.804963 1.841549 -0.481925 + 5 H 1.0000 0 1.008 -3.157189 -3.235903 1.095482 + 6 H 1.0000 0 1.008 -4.235802 1.232569 1.466767 + 7 H 1.0000 0 1.008 3.220514 3.250806 -0.915489 + 8 C 6.0000 0 12.011 -1.360183 5.299963 0.522822 + 9 C 6.0000 0 12.011 -0.174898 7.250508 -0.451030 + 10 H 1.0000 0 1.008 1.547208 7.079434 -1.534393 + 11 H 1.0000 0 1.008 -3.088959 5.610083 1.579015 + 12 H 1.0000 0 1.008 -0.865130 9.155259 -0.185845 + 13 C 6.0000 0 12.011 1.425112 -5.287179 -0.386123 + 14 H 1.0000 0 1.008 3.354061 -5.559926 -1.021848 + 15 C 6.0000 0 12.011 0.018369 -7.279735 0.075587 + 16 H 1.0000 0 1.008 -1.916944 -7.155454 0.713995 + 17 H 1.0000 0 1.008 0.747905 -9.172585 -0.167166 + 18 C 6.0000 0 12.011 2.419705 -0.689191 -0.686106 + 19 H 1.0000 0 1.008 4.302510 -1.220598 -1.284500 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395693823250 0.00000000 0.00000000 + C 2 1 0 1.381772497073 120.81208921 0.00000000 + C 3 2 1 1.396063913283 121.28476024 0.22356400 + C 4 3 2 1.394439769322 117.93583646 359.65903534 + H 2 1 3 1.081312736337 120.05504041 180.04767291 + H 3 2 1 1.082607897503 119.44837054 180.13492510 + H 5 4 3 1.081616460787 119.98825929 180.67443794 + C 4 3 2 1.496049407447 119.35223838 179.44312430 + C 9 4 3 1.313160805617 126.44718453 196.36363983 + H 10 9 4 1.080427679523 123.04181344 359.02400256 + H 9 4 3 1.084539947333 114.44782587 15.01223700 + H 10 9 4 1.081234568762 121.36347965 179.94820966 + C 1 2 3 1.496199113811 122.97243482 179.91132866 + H 14 1 2 1.084411050713 114.16959295 179.60946135 + C 14 1 2 1.313637551478 126.86473365 359.58932914 + H 16 14 1 1.080409220646 123.12436443 0.00000000 + H 16 14 1 1.081132532826 121.27914458 179.99733762 + C 5 4 3 1.382382613830 120.77540735 0.20012593 + H 19 5 4 1.082607308247 119.41106122 180.17766046 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637479092749 0.00000000 0.00000000 + C 2 1 0 2.611171598853 120.81208921 0.00000000 + C 3 2 1 2.638178461555 121.28476024 0.22356400 + C 4 3 2 2.635109274267 117.93583646 359.65903534 + H 2 1 3 2.043384936799 120.05504041 180.04767291 + H 3 2 1 2.045832436701 119.44837054 180.13492510 + H 5 4 3 2.043958892829 119.98825929 180.67443794 + C 4 3 2 2.827123662890 119.35223838 179.44312430 + C 9 4 3 2.481514292416 126.44718453 196.36363983 + H 10 9 4 2.041712421806 123.04181344 359.02400256 + H 9 4 3 2.049483481757 114.44782587 15.01223700 + H 10 9 4 2.043237221488 121.36347965 179.94820966 + C 1 2 3 2.827406566918 122.97243482 179.91132866 + H 14 1 2 2.049239902445 114.16959295 179.60946135 + C 14 1 2 2.482415211529 126.86473365 359.58932914 + H 16 14 1 2.041677539584 123.12436443 0.00000000 + H 16 14 1 2.043044401514 121.27914458 179.99733762 + C 5 4 3 2.612324552434 120.77540735 0.20012593 + H 19 5 4 2.045831323169 119.41106122 180.17766046 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77768162 -379.7776816204 0.001538 0.001538 0.003957 0.000182 + *** Restarting incremental Fock matrix formation *** + 1 -379.77773607 -0.0000544540 0.000711 0.000701 0.002217 0.000107 + 2 -379.77775004 -0.0000139634 0.000232 0.000367 0.001277 0.000061 + 3 -379.77775229 -0.0000022564 0.000023 0.000038 0.000077 0.000005 + 4 -379.77775233 -0.0000000370 0.000012 0.000023 0.000066 0.000004 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77775234 Eh -10334.27803 eV + Last Energy change ... -8.4557e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8256e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777752339643 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000060192 -0.000092355 0.000031527 + 2 C : -0.000130549 -0.000003105 0.000039836 + 3 C : -0.000209465 0.000024571 -0.000544461 + 4 C : 0.000212472 0.000354524 0.000375229 + 5 C : -0.000225234 0.000141063 0.000182919 + 6 H : 0.000026558 0.000016356 0.000008439 + 7 H : -0.000002689 -0.000007106 0.000002249 + 8 H : 0.000074336 0.000019676 -0.000014708 + 9 C : 0.000661113 -0.000221386 0.000322548 + 10 C : -0.001214120 -0.000768171 -0.001823762 + 11 H : 0.000175915 0.000313061 0.000617280 + 12 H : 0.000193067 0.000102996 0.000320115 + 13 H : 0.000363998 0.000100640 0.000481377 + 14 C : 0.000025136 0.000034195 -0.000050983 + 15 H : -0.000002375 -0.000000622 -0.000018995 + 16 C : -0.000012092 -0.000023035 0.000027320 + 17 H : -0.000005115 -0.000009339 -0.000005619 + 18 H : -0.000010031 -0.000000713 0.000005100 + 19 C : -0.000001035 -0.000017235 0.000038207 + 20 H : 0.000019917 0.000035985 0.000006384 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0027965523 +RMS gradient ... 0.0003610334 +MAX gradient ... 0.0018237624 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.900 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.751 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777752340 Eh +Current gradient norm .... 0.002796552 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999688428 +Lowest eigenvalues of augmented Hessian: + -0.000027384 0.011988392 0.017060627 0.021160381 0.022770575 +Length of the computed step .... 0.024968681 +The final length of the internal step .... 0.024968681 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0026319301 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0039066310 RMS(Int)= 0.0026316849 + Iter 1: RMS(Cart)= 0.0000283137 RMS(Int)= 0.0000215100 + Iter 2: RMS(Cart)= 0.0000003329 RMS(Int)= 0.0000002324 + Iter 3: RMS(Cart)= 0.0000000053 RMS(Int)= 0.0000000041 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000067836 RMS(Int)= 0.0000195247 + Iter 1: RMS(Cart)= 0.0000037349 RMS(Int)= 0.0000107500 + Iter 2: RMS(Cart)= 0.0000020564 RMS(Int)= 0.0000059188 + Iter 3: RMS(Cart)= 0.0000011322 RMS(Int)= 0.0000032588 + Iter 4: RMS(Cart)= 0.0000006234 RMS(Int)= 0.0000017943 + Iter 5: RMS(Cart)= 0.0000003432 RMS(Int)= 0.0000009879 + Iter 6: RMS(Cart)= 0.0000001890 RMS(Int)= 0.0000005439 + Iter 7: RMS(Cart)= 0.0000001040 RMS(Int)= 0.0000002995 + Iter 8: RMS(Cart)= 0.0000000573 RMS(Int)= 0.0000001649 + Iter 9: RMS(Cart)= 0.0000000315 RMS(Int)= 0.0000000908 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000142021 0.0000050000 NO + RMS gradient 0.0001493602 0.0001000000 NO + MAX gradient 0.0006577778 0.0003000000 NO + RMS step 0.0026319301 0.0020000000 NO + MAX step 0.0141715138 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.03 + Max(Dihed) 0.81 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000085 -0.0000 1.3956 + 2. B(C 2,C 1) 1.3818 0.000004 -0.0000 1.3817 + 3. B(C 3,C 2) 1.3961 0.000044 0.0000 1.3961 + 4. B(C 4,C 3) 1.3944 -0.000238 0.0002 1.3946 + 5. B(H 5,C 1) 1.0813 -0.000028 0.0000 1.0813 + 6. B(H 6,C 2) 1.0826 0.000001 -0.0000 1.0826 + 7. B(H 7,C 4) 1.0816 0.000068 -0.0001 1.0815 + 8. B(C 8,C 3) 1.4960 -0.000509 0.0005 1.4966 + 9. B(C 9,C 8) 1.3132 -0.000316 0.0003 1.3134 + 10. B(H 10,C 9) 1.0804 -0.000205 0.0003 1.0807 + 11. B(H 11,C 8) 1.0845 0.000018 -0.0001 1.0845 + 12. B(H 12,C 9) 1.0812 0.000033 -0.0001 1.0811 + 13. B(C 13,C 0) 1.4962 0.000002 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 0.000004 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000047 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000003 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000004 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3958 0.000065 -0.0001 1.3957 + 19. B(C 18,C 4) 1.3824 0.000041 -0.0000 1.3824 + 20. B(H 19,C 18) 1.0826 0.000007 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.17 0.000021 -0.00 119.17 + 22. A(C 1,C 0,C 18) 117.86 -0.000044 0.00 117.86 + 23. A(C 1,C 0,C 13) 122.97 0.000023 -0.00 122.97 + 24. A(C 0,C 1,C 2) 120.81 -0.000045 0.00 120.82 + 25. A(C 0,C 1,H 5) 120.06 0.000019 -0.00 120.05 + 26. A(C 2,C 1,H 5) 119.13 0.000026 -0.00 119.13 + 27. A(C 1,C 2,H 6) 119.45 -0.000012 -0.00 119.45 + 28. A(C 1,C 2,C 3) 121.28 0.000008 0.00 121.29 + 29. A(C 3,C 2,H 6) 119.27 0.000004 -0.00 119.27 + 30. A(C 2,C 3,C 8) 119.35 -0.000080 -0.00 119.35 + 31. A(C 4,C 3,C 8) 122.71 0.000013 -0.00 122.71 + 32. A(C 2,C 3,C 4) 117.94 0.000067 -0.01 117.92 + 33. A(C 3,C 4,H 7) 119.99 0.000048 -0.01 119.98 + 34. A(H 7,C 4,C 18) 119.23 -0.000029 0.00 119.24 + 35. A(C 3,C 4,C 18) 120.78 -0.000019 0.01 120.78 + 36. A(C 3,C 8,C 9) 126.45 0.000145 -0.03 126.42 + 37. A(C 3,C 8,H 11) 114.45 0.000002 -0.00 114.45 + 38. A(C 9,C 8,H 11) 119.09 -0.000148 0.00 119.09 + 39. A(H 10,C 9,H 12) 115.59 -0.000204 0.01 115.59 + 40. A(C 8,C 9,H 10) 123.04 0.000283 -0.02 123.02 + 41. A(C 8,C 9,H 12) 121.36 -0.000092 0.01 121.37 + 42. A(C 0,C 13,H 14) 114.17 0.000007 -0.00 114.17 + 43. A(C 0,C 13,C 15) 126.86 -0.000015 0.00 126.87 + 44. A(H 14,C 13,C 15) 118.97 0.000007 -0.00 118.97 + 45. A(C 13,C 15,H 16) 123.12 0.000006 -0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000008 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 -0.000014 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.33 0.000034 -0.00 121.33 + 49. A(C 0,C 18,H 19) 119.26 0.000023 -0.00 119.26 + 50. A(C 4,C 18,H 19) 119.41 -0.000057 0.01 119.42 + 51. D(C 2,C 1,C 0,C 13) 179.91 0.000019 -0.04 179.87 + 52. D(C 2,C 1,C 0,C 18) 0.04 -0.000005 -0.05 -0.00 + 53. D(H 5,C 1,C 0,C 13) -0.04 0.000011 -0.05 -0.09 + 54. D(H 5,C 1,C 0,C 18) -179.91 -0.000014 -0.05 -179.96 + 55. D(C 3,C 2,C 1,H 5) -179.82 -0.000027 -0.01 -179.83 + 56. D(C 3,C 2,C 1,C 0) 0.22 -0.000035 -0.01 0.21 + 57. D(H 6,C 2,C 1,H 5) 0.09 -0.000005 -0.03 0.06 + 58. D(H 6,C 2,C 1,C 0) -179.87 -0.000013 -0.03 -179.90 + 59. D(C 4,C 3,C 2,H 6) 179.75 0.000052 0.09 179.84 + 60. D(C 4,C 3,C 2,C 1) -0.34 0.000075 0.07 -0.27 + 61. D(C 8,C 3,C 2,H 6) -0.47 -0.000072 -0.16 -0.63 + 62. D(C 8,C 3,C 2,C 1) 179.44 -0.000050 -0.19 179.26 + 63. D(H 7,C 4,C 3,C 2) -179.33 -0.000050 -0.10 -179.43 + 64. D(H 7,C 4,C 3,C 8) 0.90 0.000079 0.15 1.05 + 65. D(C 18,C 4,C 3,C 2) 0.20 -0.000076 -0.07 0.13 + 66. D(C 18,C 4,C 3,C 8) -179.58 0.000053 0.18 -179.39 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.000492 -0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 16.14 0.000361 -0.26 15.88 + 69. D(H 11,C 8,C 3,C 2) 15.01 0.000440 -0.34 14.67 + 70. D(H 11,C 8,C 3,C 4) -165.21 0.000309 -0.60 -165.81 + 71. D(H 10,C 9,C 8,C 3) -0.98 -0.000573 0.26 -0.71 + 72. D(H 10,C 9,C 8,H 11) -179.57 -0.000521 0.62 -178.95 + 73. D(H 12,C 9,C 8,C 3) 179.95 0.000503 -0.81 179.14 + 74. D(H 12,C 9,C 8,H 11) 1.36 0.000556 -0.45 0.90 + 75. D(H 14,C 13,C 0,C 1) 179.61 -0.000026 0.04 179.65 + 76. D(H 14,C 13,C 0,C 18) -0.52 -0.000001 0.05 -0.47 + 77. D(C 15,C 13,C 0,C 1) -0.41 -0.000026 0.05 -0.36 + 78. D(C 15,C 13,C 0,C 18) 179.46 -0.000001 0.05 179.51 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000006 -0.01 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000006 -0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000002 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000001 -0.00 -0.03 + 83. D(C 4,C 18,C 0,C 1) -0.18 0.000003 0.04 -0.14 + 84. D(H 19,C 18,C 4,C 3) -179.82 0.000027 0.00 -179.82 + 85. D(H 19,C 18,C 0,C 1) 179.70 0.000015 0.05 179.75 + 86. D(H 19,C 18,C 0,C 13) -0.17 -0.000009 0.05 -0.12 + 87. D(C 0,C 18,C 4,C 3) 0.06 0.000039 0.01 0.07 + 88. D(C 4,C 18,C 0,C 13) 179.94 -0.000021 0.04 179.98 + 89. D(C 0,C 18,C 4,H 7) 179.59 0.000013 0.05 179.63 + 90. D(H 19,C 18,C 4,H 7) -0.29 0.000001 0.04 -0.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.350771 -1.363359 -0.069290 + C -0.922555 -0.968028 0.343254 + C -1.246325 0.370521 0.455886 + C -0.316898 1.368779 0.158130 + C 0.956110 0.974401 -0.252823 + H -1.670386 -1.712238 0.580212 + H -2.240250 0.652286 0.779507 + H 1.704897 1.720072 -0.482998 + C -0.718963 2.805235 0.279160 + C -0.090419 3.837090 -0.235937 + H 0.820056 3.745239 -0.810849 + H -1.638012 2.969191 0.831030 + H -0.462718 4.844065 -0.108396 + C 0.753880 -2.797803 -0.205057 + H 1.774649 -2.942197 -0.541383 + C 0.009084 -3.852148 0.038209 + H -1.015057 -3.786321 0.375957 + H 0.394826 -4.853813 -0.091060 + C 1.280763 -0.364796 -0.362670 + H 2.276548 -0.646178 -0.680880 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.662861 -2.576375 -0.130939 + 1 C 6.0000 0 12.011 -1.743377 -1.829308 0.648655 + 2 C 6.0000 0 12.011 -2.355212 0.700184 0.861499 + 3 C 6.0000 0 12.011 -0.598851 2.586618 0.298822 + 4 C 6.0000 0 12.011 1.806786 1.841352 -0.477767 + 5 H 1.0000 0 1.008 -3.156572 -3.235661 1.096443 + 6 H 1.0000 0 1.008 -4.233459 1.232642 1.473054 + 7 H 1.0000 0 1.008 3.221788 3.250465 -0.912734 + 8 C 6.0000 0 12.011 -1.358643 5.301126 0.527536 + 9 C 6.0000 0 12.011 -0.170868 7.251050 -0.445857 + 10 H 1.0000 0 1.008 1.549681 7.077477 -1.532282 + 11 H 1.0000 0 1.008 -3.095395 5.610958 1.570418 + 12 H 1.0000 0 1.008 -0.874410 9.153957 -0.204840 + 13 C 6.0000 0 12.011 1.424627 -5.287082 -0.387502 + 14 H 1.0000 0 1.008 3.353601 -5.559946 -1.023066 + 15 C 6.0000 0 12.011 0.017166 -7.279505 0.072204 + 16 H 1.0000 0 1.008 -1.918179 -7.155109 0.710456 + 17 H 1.0000 0 1.008 0.746114 -9.172377 -0.172079 + 18 C 6.0000 0 12.011 2.420291 -0.689365 -0.685346 + 19 H 1.0000 0 1.008 4.302052 -1.221100 -1.286676 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395650336550 0.00000000 0.00000000 + C 2 1 0 1.381747628970 120.81583816 0.00000000 + C 3 2 1 1.396070056670 121.28609350 0.21354137 + C 4 3 2 1.394620298431 117.92619808 359.72677141 + H 2 1 3 1.081318223341 120.05295765 180.04485486 + H 3 2 1 1.082593771833 119.44747315 180.10224546 + H 5 4 3 1.081520580532 119.98117736 180.57133939 + C 4 3 2 1.496565711307 119.35517479 179.26304702 + C 9 4 3 1.313437184678 126.42556343 196.36364181 + H 10 9 4 1.080705647500 123.02646891 359.29010722 + H 9 4 3 1.084478551097 114.45273968 14.67223679 + H 10 9 4 1.081143560849 121.37683328 179.13837484 + C 1 2 3 1.496181595908 122.97035934 179.86898053 + H 14 1 2 1.084404742764 114.16831131 179.65340055 + C 14 1 2 1.313599205010 126.86652563 359.63522393 + H 16 14 1 1.080403426541 123.12395436 0.00000000 + H 16 14 1 1.081128793626 121.27867584 179.99350816 + C 5 4 3 1.382358828181 120.78020399 0.13062207 + H 19 5 4 1.082599256722 119.41790653 180.18157481 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637396914795 0.00000000 0.00000000 + C 2 1 0 2.611124604948 120.81583816 0.00000000 + C 3 2 1 2.638190070873 121.28609350 0.21354137 + C 4 3 2 2.635450424842 117.92619808 359.72677141 + H 2 1 3 2.043395305732 120.05295765 180.04485486 + H 3 2 1 2.045805743054 119.44747315 180.10224546 + H 5 4 3 2.043777705405 119.98117736 180.57133939 + C 4 3 2 2.828099335787 119.35517479 179.26304702 + C 9 4 3 2.482036573149 126.42556343 196.36364181 + H 10 9 4 2.042237705157 123.02646891 359.29010722 + H 9 4 3 2.049367459685 114.45273968 14.67223679 + H 10 9 4 2.043065241457 121.37683328 179.13837484 + C 1 2 3 2.827373462880 122.97035934 179.86898053 + H 14 1 2 2.049227982150 114.16831131 179.65340055 + C 14 1 2 2.482342747206 126.86652563 359.63522393 + H 16 14 1 2.041666590312 123.12395436 0.00000000 + H 16 14 1 2.043037335450 121.27867584 179.99350816 + C 5 4 3 2.612279604070 120.78020399 0.13062207 + H 19 5 4 2.045816107992 119.41790653 180.18157481 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77773865 -379.7777386525 0.000681 0.000681 0.002855 0.000108 + *** Restarting incremental Fock matrix formation *** + 1 -379.77775867 -0.0000200212 0.000360 0.000469 0.001803 0.000068 + 2 -379.77776472 -0.0000060416 0.000165 0.000360 0.001150 0.000044 + 3 -379.77776590 -0.0000011836 0.000017 0.000025 0.000051 0.000003 + 4 -379.77776591 -0.0000000121 0.000007 0.000014 0.000029 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77776591 Eh -10334.27840 eV + Last Energy change ... -2.8164e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5463e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777765913856 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000100952 -0.000012160 0.000003637 + 2 C : -0.000129663 0.000042575 -0.000004868 + 3 C : -0.000213565 -0.000094019 -0.000590945 + 4 C : 0.000130114 0.000070057 0.000512292 + 5 C : -0.000055575 0.000097831 0.000061051 + 6 H : 0.000021745 0.000009180 0.000001241 + 7 H : 0.000003510 -0.000008256 -0.000026686 + 8 H : -0.000007352 -0.000029527 -0.000029754 + 9 C : 0.000383902 -0.000122315 0.000691277 + 10 C : -0.000424418 -0.000159331 -0.000554297 + 11 H : 0.000093930 0.000212065 -0.000000496 + 12 H : 0.000094854 0.000075778 0.000065944 + 13 H : 0.000025971 -0.000026977 -0.000122224 + 14 C : 0.000001237 0.000000460 -0.000000477 + 15 H : -0.000005293 0.000000878 -0.000010507 + 16 C : 0.000015320 0.000021195 0.000009001 + 17 H : 0.000001301 -0.000006124 -0.000000550 + 18 H : -0.000009949 0.000002924 -0.000000578 + 19 C : -0.000034123 -0.000093943 -0.000002154 + 20 H : 0.000007100 0.000019707 -0.000000905 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0014107357 +RMS gradient ... 0.0001821252 +MAX gradient ... 0.0006912770 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.901 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.752 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777765914 Eh +Current gradient norm .... 0.001410736 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999981703 +Lowest eigenvalues of augmented Hessian: + -0.000001356 0.011961055 0.016813737 0.021179938 0.022768282 +Length of the computed step .... 0.006049300 +The final length of the internal step .... 0.006049300 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0006376522 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010244317 RMS(Int)= 0.0006375664 + Iter 1: RMS(Cart)= 0.0000008236 RMS(Int)= 0.0000006229 + Iter 2: RMS(Cart)= 0.0000000017 RMS(Int)= 0.0000000011 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000032194 RMS(Int)= 0.0000092603 + Iter 1: RMS(Cart)= 0.0000017721 RMS(Int)= 0.0000050973 + Iter 2: RMS(Cart)= 0.0000009755 RMS(Int)= 0.0000028058 + Iter 3: RMS(Cart)= 0.0000005370 RMS(Int)= 0.0000015445 + Iter 4: RMS(Cart)= 0.0000002956 RMS(Int)= 0.0000008502 + Iter 5: RMS(Cart)= 0.0000001627 RMS(Int)= 0.0000004680 + Iter 6: RMS(Cart)= 0.0000000896 RMS(Int)= 0.0000002576 + Iter 7: RMS(Cart)= 0.0000000493 RMS(Int)= 0.0000001418 + Iter 8: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000781 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000135742 0.0000050000 NO + RMS gradient 0.0000467421 0.0001000000 YES + MAX gradient 0.0002381301 0.0003000000 YES + RMS step 0.0006376522 0.0020000000 YES + MAX step 0.0031036152 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.18 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000070 -0.0001 1.3956 + 2. B(C 2,C 1) 1.3817 -0.000041 0.0000 1.3818 + 3. B(C 3,C 2) 1.3961 0.000081 -0.0001 1.3960 + 4. B(C 4,C 3) 1.3946 -0.000066 0.0001 1.3947 + 5. B(H 5,C 1) 1.0813 -0.000021 0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000013 0.0000 1.0826 + 7. B(H 7,C 4) 1.0815 -0.000019 0.0000 1.0815 + 8. B(C 8,C 3) 1.4966 -0.000060 0.0001 1.4967 + 9. B(C 9,C 8) 1.3134 0.000140 -0.0000 1.3134 + 10. B(H 10,C 9) 1.0807 0.000061 -0.0000 1.0807 + 11. B(H 11,C 8) 1.0845 -0.000035 0.0001 1.0845 + 12. B(H 12,C 9) 1.0811 -0.000048 0.0001 1.0812 + 13. B(C 13,C 0) 1.4962 -0.000018 0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 -0.000002 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000017 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000002 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000006 0.0000 1.0811 + 18. B(C 18,C 0) 1.3957 -0.000040 0.0000 1.3958 + 19. B(C 18,C 4) 1.3824 0.000049 -0.0000 1.3823 + 20. B(H 19,C 18) 1.0826 0.000002 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.16 0.000001 -0.00 119.16 + 22. A(C 1,C 0,C 18) 117.86 -0.000007 0.00 117.87 + 23. A(C 1,C 0,C 13) 122.97 0.000006 -0.00 122.97 + 24. A(C 0,C 1,C 2) 120.82 -0.000017 0.00 120.82 + 25. A(C 0,C 1,H 5) 120.05 0.000001 -0.00 120.05 + 26. A(C 2,C 1,H 5) 119.13 0.000016 -0.00 119.13 + 27. A(C 1,C 2,H 6) 119.45 -0.000014 0.00 119.45 + 28. A(C 1,C 2,C 3) 121.29 0.000017 -0.00 121.28 + 29. A(C 3,C 2,H 6) 119.27 -0.000003 -0.00 119.27 + 30. A(C 2,C 3,C 8) 119.36 0.000002 -0.00 119.35 + 31. A(C 4,C 3,C 8) 122.72 0.000008 -0.00 122.71 + 32. A(C 2,C 3,C 4) 117.93 -0.000012 0.00 117.93 + 33. A(C 3,C 4,H 7) 119.98 0.000022 -0.00 119.98 + 34. A(H 7,C 4,C 18) 119.24 -0.000025 0.00 119.24 + 35. A(C 3,C 4,C 18) 120.78 0.000003 0.00 120.78 + 36. A(C 3,C 8,C 9) 126.43 0.000069 -0.01 126.41 + 37. A(C 3,C 8,H 11) 114.45 0.000040 -0.01 114.44 + 38. A(C 9,C 8,H 11) 119.10 -0.000117 0.02 119.12 + 39. A(H 10,C 9,H 12) 115.60 -0.000196 0.04 115.64 + 40. A(C 8,C 9,H 10) 123.03 0.000238 -0.04 122.98 + 41. A(C 8,C 9,H 12) 121.38 -0.000042 0.01 121.38 + 42. A(C 0,C 13,H 14) 114.17 0.000006 -0.00 114.17 + 43. A(C 0,C 13,C 15) 126.87 -0.000014 0.00 126.87 + 44. A(H 14,C 13,C 15) 118.97 0.000008 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.12 0.000003 -0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000006 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 -0.000009 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.33 0.000016 -0.00 121.32 + 49. A(C 0,C 18,H 19) 119.26 0.000013 -0.00 119.25 + 50. A(C 4,C 18,H 19) 119.42 -0.000029 0.00 119.42 + 51. D(C 2,C 1,C 0,C 13) 179.87 -0.000002 0.00 179.87 + 52. D(C 2,C 1,C 0,C 18) -0.01 -0.000031 0.03 0.02 + 53. D(H 5,C 1,C 0,C 13) -0.09 -0.000008 -0.01 -0.10 + 54. D(H 5,C 1,C 0,C 18) -179.96 -0.000038 0.01 -179.95 + 55. D(C 3,C 2,C 1,H 5) -179.83 -0.000034 0.01 -179.82 + 56. D(C 3,C 2,C 1,C 0) 0.21 -0.000041 -0.00 0.21 + 57. D(H 6,C 2,C 1,H 5) 0.06 -0.000027 0.02 0.08 + 58. D(H 6,C 2,C 1,C 0) -179.90 -0.000033 0.01 -179.89 + 59. D(C 4,C 3,C 2,H 6) 179.84 0.000105 -0.03 179.80 + 60. D(C 4,C 3,C 2,C 1) -0.27 0.000112 -0.02 -0.29 + 61. D(C 8,C 3,C 2,H 6) -0.63 -0.000122 -0.03 -0.66 + 62. D(C 8,C 3,C 2,C 1) 179.26 -0.000114 -0.02 179.24 + 63. D(H 7,C 4,C 3,C 2) -179.43 -0.000110 0.04 -179.39 + 64. D(H 7,C 4,C 3,C 8) 1.05 0.000125 0.04 1.09 + 65. D(C 18,C 4,C 3,C 2) 0.13 -0.000113 0.02 0.15 + 66. D(C 18,C 4,C 3,C 8) -179.39 0.000121 0.02 -179.37 + 67. D(C 9,C 8,C 3,C 2) -163.64 0.000665 0.00 -163.64 C + 68. D(C 9,C 8,C 3,C 4) 15.88 0.000427 0.00 15.88 + 69. D(H 11,C 8,C 3,C 2) 14.67 0.000331 -0.05 14.63 + 70. D(H 11,C 8,C 3,C 4) -165.81 0.000093 -0.04 -165.86 + 71. D(H 10,C 9,C 8,C 3) -0.71 -0.000232 0.12 -0.59 + 72. D(H 10,C 9,C 8,H 11) -178.95 0.000113 0.17 -178.78 + 73. D(H 12,C 9,C 8,C 3) 179.14 -0.000252 0.13 179.27 + 74. D(H 12,C 9,C 8,H 11) 0.90 0.000093 0.18 1.08 + 75. D(H 14,C 13,C 0,C 1) 179.65 -0.000026 0.07 179.72 + 76. D(H 14,C 13,C 0,C 18) -0.47 0.000004 0.04 -0.43 + 77. D(C 15,C 13,C 0,C 1) -0.36 -0.000024 0.06 -0.30 + 78. D(C 15,C 13,C 0,C 18) 179.51 0.000006 0.04 179.54 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000001 0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.97 0.000001 -0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) 179.99 -0.000004 0.01 180.00 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000002 0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.14 0.000030 -0.03 -0.16 + 84. D(H 19,C 18,C 4,C 3) -179.82 0.000031 -0.00 -179.82 + 85. D(H 19,C 18,C 0,C 1) 179.76 0.000043 -0.02 179.73 + 86. D(H 19,C 18,C 0,C 13) -0.12 0.000014 0.00 -0.12 + 87. D(C 0,C 18,C 4,C 3) 0.07 0.000044 0.00 0.08 + 88. D(C 4,C 18,C 0,C 13) 179.98 0.000001 -0.00 179.98 + 89. D(C 0,C 18,C 4,H 7) 179.64 0.000041 -0.02 179.62 + 90. D(H 19,C 18,C 4,H 7) -0.26 0.000028 -0.02 -0.28 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.350822 -1.363258 -0.069169 + C -0.922323 -0.967966 0.343751 + C -1.246172 0.370597 0.456405 + C -0.316912 1.368816 0.158358 + C 0.956195 0.974470 -0.252538 + H -1.670135 -1.712212 0.580820 + H -2.239967 0.652346 0.780499 + H 1.705043 1.720239 -0.482308 + C -0.719130 2.805385 0.279018 + C -0.090559 3.836975 -0.236461 + H 0.818837 3.743855 -0.812812 + H -1.638648 2.969201 0.830249 + H -0.461631 4.844304 -0.107603 + C 0.753924 -2.797722 -0.204986 + H 1.774944 -2.942099 -0.540562 + C 0.008903 -3.852101 0.037491 + H -1.015484 -3.786299 0.374504 + H 0.394743 -4.853752 -0.091674 + C 1.280885 -0.364675 -0.362406 + H 2.276666 -0.646104 -0.680576 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.662958 -2.576184 -0.130710 + 1 C 6.0000 0 12.011 -1.742938 -1.829190 0.649596 + 2 C 6.0000 0 12.011 -2.354924 0.700327 0.862480 + 3 C 6.0000 0 12.011 -0.598877 2.586688 0.299254 + 4 C 6.0000 0 12.011 1.806946 1.841481 -0.477229 + 5 H 1.0000 0 1.008 -3.156097 -3.235611 1.097590 + 6 H 1.0000 0 1.008 -4.232925 1.232755 1.474930 + 7 H 1.0000 0 1.008 3.222064 3.250781 -0.911431 + 8 C 6.0000 0 12.011 -1.358959 5.301409 0.527267 + 9 C 6.0000 0 12.011 -0.171132 7.250832 -0.446847 + 10 H 1.0000 0 1.008 1.547378 7.074861 -1.535991 + 11 H 1.0000 0 1.008 -3.096596 5.610976 1.568943 + 12 H 1.0000 0 1.008 -0.872357 9.154407 -0.203340 + 13 C 6.0000 0 12.011 1.424709 -5.286928 -0.387367 + 14 H 1.0000 0 1.008 3.354158 -5.559760 -1.021513 + 15 C 6.0000 0 12.011 0.016824 -7.279416 0.070848 + 16 H 1.0000 0 1.008 -1.918987 -7.155069 0.707710 + 17 H 1.0000 0 1.008 0.745957 -9.172262 -0.173240 + 18 C 6.0000 0 12.011 2.420522 -0.689136 -0.684848 + 19 H 1.0000 0 1.008 4.302275 -1.220960 -1.286102 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395584770616 0.00000000 0.00000000 + C 2 1 0 1.381781133300 120.81823261 0.00000000 + C 3 2 1 1.395993401756 121.28376068 0.20926179 + C 4 3 2 1.394684966545 117.92742120 359.70780581 + H 2 1 3 1.081353770336 120.05300121 180.03144977 + H 3 2 1 1.082611955749 119.44966276 180.11228921 + H 5 4 3 1.081545171418 119.97702150 180.61104915 + C 4 3 2 1.496685746373 119.35616829 179.24512749 + C 9 4 3 1.313391458530 126.41543422 196.36364108 + H 10 9 4 1.080672616913 122.98189142 359.40868822 + H 9 4 3 1.084529639790 114.44416922 14.62585113 + H 10 9 4 1.081207727029 121.38214388 179.26636217 + C 1 2 3 1.496203275559 122.96961133 179.87057697 + H 14 1 2 1.084406787892 114.16738902 179.71910169 + C 14 1 2 1.313608345829 126.86855338 359.69749013 + H 16 14 1 1.080405857025 123.12327813 0.00000000 + H 16 14 1 1.081138536530 121.27751800 179.99879263 + C 5 4 3 1.382318054407 120.78027538 0.15012503 + H 19 5 4 1.082595802626 119.42273680 180.17984009 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637273013136 0.00000000 0.00000000 + C 2 1 0 2.611187918957 120.81823261 0.00000000 + C 3 2 1 2.638045214079 121.28376068 0.20926179 + C 4 3 2 2.635572629866 117.92742120 359.70780581 + H 2 1 3 2.043462479818 120.05300121 180.03144977 + H 3 2 1 2.045840105675 119.44966276 180.11228921 + H 5 4 3 2.043824175445 119.97702150 180.61104915 + C 4 3 2 2.828326169188 119.35616829 179.24512749 + C 9 4 3 2.481950163253 126.41543422 196.36364108 + H 10 9 4 2.042175286394 122.98189142 359.40868822 + H 9 4 3 2.049464003323 114.44416922 14.62585113 + H 10 9 4 2.043186497964 121.38214388 179.26636217 + C 1 2 3 2.827414431482 122.96961133 179.87057697 + H 14 1 2 2.049231846881 114.16738902 179.71910169 + C 14 1 2 2.482360020850 126.86855338 359.69749013 + H 16 14 1 2.041671183262 123.12327813 0.00000000 + H 16 14 1 2.043055746869 121.27751800 179.99879263 + C 5 4 3 2.612202552803 120.78027538 0.15012503 + H 19 5 4 2.045809580695 119.42273680 180.17984009 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.1951087509 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.777765439768 Eh + Energy Change : -379.777765439768 Eh + MAX-DP : 0.000367941062 + RMS-DP : 0.000020656491 + Orbital gradient : 0.000152566441 + Orbital Rotation : 0.000152566441 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.777766225531 Eh + Energy Change : -0.000000785763 Eh + MAX-DP : 0.000208001946 + RMS-DP : 0.000011966459 + Orbital gradient : 0.000077764416 + Orbital Rotation : 0.000088105380 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.777766443125 Eh + Energy Change : -0.000000217594 Eh + MAX-DP : 0.000128333429 + RMS-DP : 0.000007472869 + Orbital gradient : 0.000032618437 + Orbital Rotation : 0.000067342177 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.777766484335 Eh + Energy Change : -0.000000041209 Eh + MAX-DP : 0.000011347372 + RMS-DP : 0.000000825581 + Orbital gradient : 0.000005376345 + Orbital Rotation : 0.000006475177 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77776649 Eh -10334.27841 eV + +Components: +Nuclear Repulsion : 452.19510875 Eh 12304.85448 eV +Electronic Energy : -831.97287524 Eh -22639.13289 eV +One Electron Energy: -1412.30244192 Eh -38430.70322 eV +Two Electron Energy: 580.32956669 Eh 15791.57034 eV + +Virial components: +Potential Energy : -756.57802705 Eh -20587.53477 eV +Kinetic Energy : 376.80026057 Eh 10253.25636 eV +Virial Ratio : 2.00790208 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.7985e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.9144e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.2319e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.4003e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.5855e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040822 -300.4360 + 1 2.0000 -11.040689 -300.4324 + 2 2.0000 -11.032401 -300.2069 + 3 2.0000 -11.032275 -300.2035 + 4 2.0000 -11.028890 -300.1113 + 5 2.0000 -11.028656 -300.1050 + 6 2.0000 -11.028281 -300.0948 + 7 2.0000 -11.028244 -300.0938 + 8 2.0000 -11.018015 -299.8154 + 9 2.0000 -11.017815 -299.8100 + 10 2.0000 -1.106601 -30.1121 + 11 2.0000 -1.031720 -28.0745 + 12 2.0000 -0.988446 -26.8970 + 13 2.0000 -0.960797 -26.1446 + 14 2.0000 -0.922560 -25.1041 + 15 2.0000 -0.805854 -21.9284 + 16 2.0000 -0.771274 -20.9874 + 17 2.0000 -0.732817 -19.9410 + 18 2.0000 -0.707278 -19.2460 + 19 2.0000 -0.639115 -17.3912 + 20 2.0000 -0.614788 -16.7292 + 21 2.0000 -0.577594 -15.7171 + 22 2.0000 -0.563833 -15.3427 + 23 2.0000 -0.562775 -15.3139 + 24 2.0000 -0.532619 -14.4933 + 25 2.0000 -0.509156 -13.8548 + 26 2.0000 -0.498392 -13.5619 + 27 2.0000 -0.475791 -12.9469 + 28 2.0000 -0.448861 -12.2141 + 29 2.0000 -0.426302 -11.6003 + 30 2.0000 -0.417999 -11.3743 + 31 2.0000 -0.384666 -10.4673 + 32 2.0000 -0.326851 -8.8941 + 33 2.0000 -0.285489 -7.7685 + 34 2.0000 -0.233990 -6.3672 + 35 0.0000 0.208407 5.6710 + 36 0.0000 0.273100 7.4314 + 37 0.0000 0.318797 8.6749 + 38 0.0000 0.403375 10.9764 + 39 0.0000 0.534807 14.5528 + 40 0.0000 0.568772 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-0.024686 -0.013842 -0.269426 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002547 + 1 C : -0.063488 + 2 C : -0.062962 + 3 C : 0.003138 + 4 C : -0.064063 + 5 H : 0.063370 + 6 H : 0.061249 + 7 H : 0.063516 + 8 C : -0.057107 + 9 C : -0.131625 + 10 H : 0.062532 + 11 H : 0.061164 + 12 H : 0.064348 + 13 C : -0.057015 + 14 H : 0.060746 + 15 C : -0.131698 + 16 H : 0.062246 + 17 H : 0.064431 + 18 C : -0.062498 + 19 H : 0.061168 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115733 s : 3.115733 + pz : 0.988080 p : 2.881720 + px : 0.956447 + py : 0.937192 + 1 C s : 3.124169 s : 3.124169 + pz : 0.998573 p : 2.939319 + px : 0.970450 + py : 0.970296 + 2 C s : 3.125772 s : 3.125772 + pz : 1.001629 p : 2.937190 + px : 0.978446 + py : 0.957115 + 3 C s : 3.115868 s : 3.115868 + pz : 0.985753 p : 2.880994 + px : 0.958016 + py : 0.937225 + 4 C s : 3.124304 s : 3.124304 + pz : 0.998003 p : 2.939759 + px : 0.971509 + py : 0.970247 + 5 H s : 0.936630 s : 0.936630 + 6 H s : 0.938751 s : 0.938751 + 7 H s : 0.936484 s : 0.936484 + 8 C s : 3.131809 s : 3.131809 + pz : 0.992228 p : 2.925298 + px : 0.987075 + py : 0.945994 + 9 C s : 3.141149 s : 3.141149 + pz : 1.004598 p : 2.990476 + px : 0.997411 + py : 0.988466 + 10 H s : 0.937468 s : 0.937468 + 11 H s : 0.938836 s : 0.938836 + 12 H s : 0.935652 s : 0.935652 + 13 C s : 3.131772 s : 3.131772 + pz : 0.992704 p : 2.925244 + px : 0.986272 + py : 0.946268 + 14 H s : 0.939254 s : 0.939254 + 15 C s : 3.140877 s : 3.140877 + pz : 1.008539 p : 2.990820 + px : 0.994196 + py : 0.988085 + 16 H s : 0.937754 s : 0.937754 + 17 H s : 0.935569 s : 0.935569 + 18 C s : 3.126132 s : 3.126132 + pz : 1.000380 p : 2.936366 + px : 0.978491 + py : 0.957495 + 19 H s : 0.938832 s : 0.938832 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0037 B( 0-C , 2-C ) : -0.0589 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0509 B( 0-C , 13-C ) : 0.8090 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0072 B( 0-C , 19-H ) : -0.0527 B( 1-C , 2-C ) : 1.0317 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7900 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0668 B( 2-C , 3-C ) : 1.0058 B( 2-C , 4-C ) : -0.0667 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7897 B( 2-C , 8-C ) : -0.0586 +B( 3-C , 4-C ) : 1.0051 B( 3-C , 6-H ) : -0.0527 B( 3-C , 7-H ) : -0.0512 +B( 3-C , 8-C ) : 0.8076 B( 3-C , 9-C ) : -0.0502 B( 3-C , 11-H ) : -0.0525 +B( 3-C , 18-C ) : -0.0591 B( 4-C , 7-H ) : 0.7899 B( 4-C , 8-C ) : -0.0503 +B( 4-C , 18-C ) : 1.0303 B( 4-C , 19-H ) : -0.0526 B( 7-H , 18-C ) : -0.0527 +B( 8-C , 9-C ) : 1.2074 B( 8-C , 10-H ) : -0.0504 B( 8-C , 11-H ) : 0.7854 +B( 8-C , 12-H ) : -0.0512 B( 9-C , 10-H ) : 0.7847 B( 9-C , 11-H ) : -0.0587 +B( 9-C , 12-H ) : 0.7885 B( 13-C , 14-H ) : 0.7860 B( 13-C , 15-C ) : 1.2069 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0593 +B( 14-H , 15-C ) : -0.0589 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7897 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.009843 + 1 C : -0.034175 + 2 C : -0.034193 + 3 C : 0.010643 + 4 C : -0.034791 + 5 H : 0.031667 + 6 H : 0.029489 + 7 H : 0.031699 + 8 C : -0.023125 + 9 C : -0.075357 + 10 H : 0.032819 + 11 H : 0.029268 + 12 H : 0.033712 + 13 C : -0.023151 + 14 H : 0.028898 + 15 C : -0.075507 + 16 H : 0.032698 + 17 H : 0.033790 + 18 C : -0.033673 + 19 H : 0.029445 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011593 s : 3.011593 + pz : 0.992170 p : 2.978563 + px : 1.003670 + py : 0.982723 + 1 C s : 3.006193 s : 3.006193 + pz : 1.003090 p : 3.027982 + px : 1.009964 + py : 1.014928 + 2 C s : 3.008038 s : 3.008038 + pz : 1.005080 p : 3.026154 + px : 1.009306 + py : 1.011768 + 3 C s : 3.011622 s : 3.011622 + pz : 0.990485 p : 2.977735 + px : 1.004568 + py : 0.982682 + 4 C s : 3.006305 s : 3.006305 + pz : 1.002539 p : 3.028486 + px : 1.011157 + py : 1.014791 + 5 H s : 0.968333 s : 0.968333 + 6 H s : 0.970511 s : 0.970511 + 7 H s : 0.968301 s : 0.968301 + 8 C s : 3.012904 s : 3.012904 + pz : 1.002120 p : 3.010221 + px : 1.011018 + py : 0.997083 + 9 C s : 3.007943 s : 3.007943 + pz : 1.016713 p : 3.067414 + px : 1.020999 + py : 1.029702 + 10 H s : 0.967181 s : 0.967181 + 11 H s : 0.970732 s : 0.970732 + 12 H s : 0.966288 s : 0.966288 + 13 C s : 3.012978 s : 3.012978 + pz : 0.995467 p : 3.010173 + px : 1.016741 + py : 0.997965 + 14 H s : 0.971102 s : 0.971102 + 15 C s : 3.007735 s : 3.007735 + pz : 1.012532 p : 3.067772 + px : 1.024916 + py : 1.030324 + 16 H s : 0.967302 s : 0.967302 + 17 H s : 0.966210 s : 0.966210 + 18 C s : 3.008390 s : 3.008390 + pz : 1.003783 p : 3.025282 + px : 1.009425 + py : 1.012075 + 19 H s : 0.970555 s : 0.970555 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3994 B( 0-C , 3-C ) : 0.1060 B( 0-C , 13-C ) : 1.0477 +B( 0-C , 18-C ) : 1.4009 B( 1-C , 2-C ) : 1.4661 B( 1-C , 4-C ) : 0.1065 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.3990 B( 2-C , 6-H ) : 0.9786 +B( 2-C , 18-C ) : 0.1057 B( 3-C , 4-C ) : 1.4028 B( 3-C , 8-C ) : 1.0454 +B( 4-C , 7-H ) : 0.9771 B( 4-C , 18-C ) : 1.4631 B( 8-C , 9-C ) : 1.9537 +B( 8-C , 11-H ) : 0.9757 B( 9-C , 10-H ) : 0.9816 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9511 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04082 -11.04069 -11.03240 -11.03227 -11.02889 -11.02866 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 92.6 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 80.9 9.8 + 2 C s 0.0 0.0 0.0 0.0 9.8 0.0 + 3 C s 92.6 7.3 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 6.4 71.2 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 2.8 18.9 + + 6 7 8 9 10 11 + -11.02828 -11.02824 -11.01801 -11.01782 -1.10660 -1.03172 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 7.5 1.7 0.0 0.0 11.9 2.1 + 1 C px 0.0 0.0 0.0 0.0 0.9 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 2 C s 65.3 24.8 0.0 0.0 12.0 1.6 + 2 C pz 0.0 0.0 0.0 0.0 0.1 0.0 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.0 1.6 + 3 C s 0.0 0.0 0.0 0.0 14.4 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 4 C s 9.2 13.0 0.0 0.0 12.0 2.0 + 4 C px 0.0 0.0 0.0 0.0 0.9 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.3 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 8 C s 0.0 0.0 0.1 0.0 3.0 14.8 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C px 0.0 0.0 0.0 0.0 0.1 0.4 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.0 + 9 C s 0.0 0.0 99.7 0.0 0.8 8.1 + 9 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.3 + 9 C py 0.0 0.0 0.0 0.0 0.2 1.2 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.7 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.1 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 8.0 +15 C px 0.0 0.0 0.0 0.0 0.0 0.4 +15 C py 0.0 0.0 0.0 0.0 0.2 1.2 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 17.9 60.3 0.0 0.0 12.0 1.6 +18 C pz 0.0 0.0 0.0 0.0 0.1 0.0 +18 C px 0.0 0.0 0.0 0.0 1.4 0.2 +18 C py 0.0 0.0 0.0 0.0 0.0 1.6 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.98845 -0.96080 -0.92256 -0.80585 -0.77127 -0.73282 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 10.2 4.4 2.4 0.1 + 0 C pz 0.0 0.5 0.0 0.4 0.7 0.1 + 0 C px 0.1 5.1 0.1 4.0 7.2 0.8 + 0 C py 3.3 0.4 0.9 1.1 1.7 3.7 + 1 C s 1.6 14.8 5.4 5.5 2.7 0.6 + 1 C pz 0.0 0.1 0.1 0.1 0.3 0.0 + 1 C px 0.0 0.6 1.1 1.3 2.3 0.3 + 1 C py 0.8 1.4 0.7 0.1 6.9 1.1 + 2 C s 2.0 18.0 1.8 0.0 9.9 1.7 + 2 C pz 0.0 0.0 0.0 0.0 0.2 0.0 + 2 C px 0.1 0.0 0.3 0.1 1.8 0.0 + 2 C py 0.4 1.2 3.1 7.4 0.2 0.0 + 3 C s 0.0 0.2 10.1 4.5 2.3 0.1 + 3 C pz 0.0 0.5 0.0 0.5 0.7 0.2 + 3 C px 0.1 5.1 0.2 3.9 7.2 0.8 + 3 C py 3.3 0.4 0.9 1.0 1.8 3.8 + 4 C s 1.6 14.8 5.4 5.5 2.6 0.7 + 4 C pz 0.0 0.1 0.1 0.2 0.2 0.0 + 4 C px 0.0 0.6 1.1 1.3 2.2 0.4 + 4 C py 0.7 1.4 0.7 0.1 6.8 1.2 + 5 H s 0.1 3.3 1.0 3.1 1.7 0.6 + 6 H s 0.2 3.9 0.4 0.1 7.0 0.4 + 7 H s 0.1 3.2 1.0 3.1 1.6 0.6 + 8 C s 14.9 0.0 2.4 2.6 0.1 7.9 + 8 C pz 0.3 0.0 0.2 0.5 0.0 1.1 + 8 C px 0.4 0.1 0.1 0.8 0.6 2.3 + 8 C py 1.4 0.1 5.5 4.9 1.4 0.7 + 9 C s 14.9 0.1 10.9 5.5 1.2 5.8 + 9 C pz 0.3 0.0 0.1 0.1 0.0 1.2 + 9 C px 0.5 0.0 0.2 0.2 0.1 2.2 + 9 C py 1.2 0.0 0.1 0.6 0.6 2.6 +10 H s 2.4 0.1 2.0 2.7 0.2 6.1 +11 H s 2.6 0.0 0.5 1.7 0.2 6.9 +12 H s 2.5 0.0 2.7 2.5 1.1 3.9 +13 C s 15.0 0.0 2.4 2.6 0.1 7.7 +13 C pz 0.1 0.0 0.0 0.1 0.1 0.3 +13 C px 0.6 0.1 0.2 1.2 0.6 2.8 +13 C py 1.4 0.1 5.6 5.0 1.4 0.8 +14 H s 2.6 0.0 0.5 1.8 0.2 6.6 +15 C s 15.0 0.2 10.9 5.5 1.2 5.7 +15 C pz 0.1 0.0 0.0 0.0 0.0 0.3 +15 C px 0.7 0.0 0.3 0.3 0.1 2.9 +15 C py 1.2 0.0 0.1 0.6 0.6 2.8 +16 H s 2.4 0.1 2.0 2.8 0.1 6.0 +17 H s 2.5 0.0 2.7 2.5 1.1 3.8 +18 C s 1.9 18.1 1.9 0.0 9.7 1.9 +18 C pz 0.0 0.0 0.0 0.0 0.2 0.0 +18 C px 0.1 0.0 0.3 0.1 1.8 0.0 +18 C py 0.4 1.1 3.2 7.5 0.2 0.0 +19 H s 0.2 3.9 0.4 0.1 6.9 0.5 + + 18 19 20 21 22 23 + -0.70728 -0.63912 -0.61479 -0.57759 -0.56383 -0.56277 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0.0 0.1 0.3 0.0 0.0 +13 C px 0.4 0.0 0.9 2.7 0.1 0.2 +13 C py 0.0 0.1 0.0 0.1 0.5 0.2 +14 H s 3.5 0.1 2.3 1.0 0.3 1.6 +15 C s 9.9 3.0 0.1 0.2 1.3 0.0 +15 C pz 0.1 0.0 0.4 0.0 0.0 0.2 +15 C px 0.5 0.3 3.2 0.3 0.1 1.8 +15 C py 0.4 4.9 0.7 7.7 1.7 0.5 +16 H s 6.8 2.3 1.7 0.6 0.3 1.2 +17 H s 4.1 5.9 2.1 3.9 0.1 0.0 +18 C s 4.7 12.3 0.4 9.4 0.0 0.8 +18 C pz 0.0 0.0 0.7 0.0 0.9 0.0 +18 C px 0.1 0.0 7.0 0.0 8.5 0.5 +18 C py 1.0 0.3 1.3 0.2 1.2 17.1 +19 H s 1.3 2.4 2.3 2.2 6.1 0.0 + + 54 55 56 57 58 59 + 0.94976 0.96510 1.02362 1.06731 1.14642 1.16427 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.8 0.1 0.2 0.5 0.0 2.0 + 0 C pz 0.1 0.1 0.0 0.4 1.3 0.2 + 0 C px 1.2 0.6 0.5 4.5 12.9 1.3 + 0 C py 0.4 5.1 4.3 0.6 0.5 11.0 + 1 C s 0.6 0.8 0.3 0.5 0.0 3.0 + 1 C pz 0.5 0.2 0.0 0.0 0.6 0.6 + 1 C px 4.1 1.2 0.1 0.1 5.8 5.7 + 1 C py 1.4 1.7 5.9 1.0 4.5 4.5 + 2 C s 0.4 0.6 0.3 2.1 0.0 2.4 + 2 C pz 0.1 0.2 0.0 0.1 0.1 0.9 + 2 C px 1.1 2.5 0.2 0.9 0.9 8.5 + 2 C py 0.8 3.1 5.4 0.7 9.2 0.7 + 3 C s 8.1 0.1 0.2 0.4 0.0 2.1 + 3 C pz 0.1 0.0 0.0 0.8 1.5 0.1 + 3 C px 1.2 1.0 0.5 4.6 12.4 1.0 + 3 C py 0.4 5.0 4.4 0.7 0.3 11.0 + 4 C s 0.6 0.5 0.4 0.5 0.1 2.9 + 4 C pz 0.5 0.2 0.0 0.0 0.6 0.5 + 4 C px 4.2 1.3 0.0 0.2 6.3 5.2 + 4 C py 1.2 1.7 6.1 1.2 3.9 4.8 + 5 H s 0.0 0.2 0.8 0.2 0.0 2.1 + 6 H s 0.5 1.4 0.0 0.0 0.0 2.0 + 7 H s 0.0 0.1 0.8 0.2 0.1 2.0 + 8 C s 0.4 1.4 2.4 4.1 0.7 0.2 + 8 C pz 0.7 2.5 0.5 2.9 1.1 0.0 + 8 C px 3.5 7.0 0.1 5.9 2.6 0.1 + 8 C py 6.2 1.4 12.7 6.9 2.8 3.3 + 9 C s 0.3 0.7 3.1 5.1 1.6 0.1 + 9 C pz 2.1 0.3 2.9 1.7 0.6 0.3 + 9 C px 6.6 1.8 5.8 2.1 0.7 0.7 + 9 C py 1.5 7.5 2.6 8.7 2.6 0.0 +10 H s 3.7 2.5 1.6 0.1 0.1 0.4 +11 H s 3.5 3.3 0.3 0.9 0.6 0.1 +12 H s 3.2 3.4 0.1 0.3 0.1 0.1 +13 C s 0.4 1.2 2.4 3.9 0.8 0.1 +13 C pz 0.4 1.0 0.0 0.8 0.4 0.0 +13 C px 3.6 9.1 0.2 7.2 3.7 0.1 +13 C py 5.7 1.4 12.6 7.2 3.0 3.7 +14 H s 3.2 3.6 0.3 0.8 0.7 0.1 +15 C s 0.2 0.7 2.9 5.0 1.8 0.2 +15 C pz 0.8 0.3 0.8 0.3 0.1 0.1 +15 C px 7.5 2.4 7.7 3.1 1.2 1.1 +15 C py 1.2 7.3 2.6 8.7 3.0 0.0 +16 H s 3.5 2.8 1.7 0.1 0.1 0.4 +17 H s 3.0 3.5 0.1 0.3 0.1 0.1 +18 C s 0.4 0.7 0.4 2.1 0.1 2.3 +18 C pz 0.1 0.2 0.0 0.1 0.1 0.8 +18 C px 1.2 2.5 0.2 0.8 1.2 8.3 +18 C py 0.7 2.5 5.7 0.5 9.1 0.9 +19 H s 0.5 1.3 0.0 0.0 0.0 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9975 6.0000 0.0025 3.9802 3.9802 0.0000 + 1 C 6.0635 6.0000 -0.0635 3.9792 3.9792 -0.0000 + 2 C 6.0630 6.0000 -0.0630 3.9786 3.9786 -0.0000 + 3 C 5.9969 6.0000 0.0031 3.9802 3.9802 -0.0000 + 4 C 6.0641 6.0000 -0.0641 3.9790 3.9790 0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 6 H 0.9388 1.0000 0.0612 0.9962 0.9962 -0.0000 + 7 H 0.9365 1.0000 0.0635 0.9960 0.9960 -0.0000 + 8 C 6.0571 6.0000 -0.0571 3.9764 3.9764 0.0000 + 9 C 6.1316 6.0000 -0.1316 3.9751 3.9751 0.0000 + 10 H 0.9375 1.0000 0.0625 0.9961 0.9961 -0.0000 + 11 H 0.9388 1.0000 0.0612 0.9963 0.9963 -0.0000 + 12 H 0.9357 1.0000 0.0643 0.9959 0.9959 -0.0000 + 13 C 6.0570 6.0000 -0.0570 3.9764 3.9764 0.0000 + 14 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9752 3.9752 -0.0000 + 16 H 0.9378 1.0000 0.0622 0.9961 0.9961 -0.0000 + 17 H 0.9356 1.0000 0.0644 0.9958 0.9958 -0.0000 + 18 C 6.0625 6.0000 -0.0625 3.9785 3.9785 -0.0000 + 19 H 0.9388 1.0000 0.0612 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3908 B( 0-C , 3-C ) : 0.1062 B( 0-C , 13-C ) : 1.0341 +B( 0-C , 18-C ) : 1.3921 B( 1-C , 2-C ) : 1.4574 B( 1-C , 4-C ) : 0.1063 +B( 1-C , 5-H ) : 0.9692 B( 2-C , 3-C ) : 1.3901 B( 2-C , 6-H ) : 0.9704 +B( 2-C , 18-C ) : 0.1055 B( 3-C , 4-C ) : 1.3943 B( 3-C , 8-C ) : 1.0318 +B( 4-C , 7-H ) : 0.9694 B( 4-C , 18-C ) : 1.4543 B( 8-C , 9-C ) : 1.9462 +B( 8-C , 11-H ) : 0.9676 B( 9-C , 10-H ) : 0.9742 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9436 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.926 sec +Sum of individual times .... 2.741 sec ( 93.7%) + +Fock matrix formation .... 2.729 sec ( 93.3%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.008 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777766485015 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.007.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.007.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.008885, 0.001680 0.023871) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.09462 0.02295 0.25834 +Nuclear contribution : -0.09630 -0.01821 -0.25873 + ----------------------------------------- +Total Dipole Moment : -0.00168 0.00474 -0.00039 + ----------------------------------------- +Magnitude (a.u.) : 0.00504 +Magnitude (Debye) : 0.01282 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.159111 0.023369 0.020427 +Rotational constants in MHz : 4770.016614 700.587059 612.386942 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.004874 0.001013 -0.000810 +x,y,z [Debye]: 0.012388 0.002575 -0.002059 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 8 * + * * + * Dihedral ( 9, 8, 3, 2) : 229.09090909 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0382712871 RMS(Int)= 0.4814050894 + Iter 1: RMS(Cart)= 0.0382712871 RMS(Int)= 0.3922341704 + Iter 2: RMS(Cart)= 0.0382712871 RMS(Int)= 0.3042523629 + Iter 3: RMS(Cart)= 0.0382712871 RMS(Int)= 0.2179705672 + Iter 4: RMS(Cart)= 0.0382712871 RMS(Int)= 0.1338253184 + Iter 5: RMS(Cart)= 0.0256083359 RMS(Int)= 0.0788927686 + Iter 6: RMS(Cart)= 0.0150966390 RMS(Int)= 0.0470659608 + Iter 7: RMS(Cart)= 0.0090063745 RMS(Int)= 0.0282831593 + Iter 8: RMS(Cart)= 0.0054121645 RMS(Int)= 0.0170710215 + Iter 9: RMS(Cart)= 0.0032666498 RMS(Int)= 0.0103311589 + Iter 10: RMS(Cart)= 0.0019769337 RMS(Int)= 0.0062623998 + Iter 11: RMS(Cart)= 0.0011983505 RMS(Int)= 0.0037997819 + Iter 12: RMS(Cart)= 0.0007271127 RMS(Int)= 0.0023069345 + Iter 13: RMS(Cart)= 0.0004414468 RMS(Int)= 0.0014010995 + Iter 14: RMS(Cart)= 0.0002681094 RMS(Int)= 0.0008511344 + Iter 15: RMS(Cart)= 0.0001628700 RMS(Int)= 0.0005171128 + Iter 16: RMS(Cart)= 0.0000989529 RMS(Int)= 0.0003142011 + Iter 17: RMS(Cart)= 0.0000601244 RMS(Int)= 0.0001909200 + Iter 18: RMS(Cart)= 0.0000365338 RMS(Int)= 0.0001160134 + Iter 19: RMS(Cart)= 0.0000221999 RMS(Int)= 0.0000704974 + Iter 20: RMS(Cart)= 0.0000134901 RMS(Int)= 0.0000428393 + Iter 21: RMS(Cart)= 0.0000081976 RMS(Int)= 0.0000260324 + Iter 22: RMS(Cart)= 0.0000049815 RMS(Int)= 0.0000158194 + Iter 23: RMS(Cart)= 0.0000030271 RMS(Int)= 0.0000096131 + Iter 24: RMS(Cart)= 0.0000018395 RMS(Int)= 0.0000058417 + Iter 25: RMS(Cart)= 0.0000011179 RMS(Int)= 0.0000035499 + Iter 26: RMS(Cart)= 0.0000006793 RMS(Int)= 0.0000021572 + Iter 27: RMS(Cart)= 0.0000004128 RMS(Int)= 0.0000013109 + Iter 28: RMS(Cart)= 0.0000002508 RMS(Int)= 0.0000007966 + Iter 29: RMS(Cart)= 0.0000001524 RMS(Int)= 0.0000004841 + Iter 30: RMS(Cart)= 0.0000000926 RMS(Int)= 0.0000002942 + Iter 31: RMS(Cart)= 0.0000000563 RMS(Int)= 0.0000001788 + Iter 32: RMS(Cart)= 0.0000000342 RMS(Int)= 0.0000001086 + Iter 33: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000660 +CONVERGED +Small eigenvalue found = 1.622e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3959 0.612108 + 2. B(C 2,C 1) 1.3843 0.643949 + 3. B(C 3,C 2) 1.4067 0.611190 + 4. B(C 4,C 3) 1.3954 0.614135 + 5. B(H 5,C 1) 1.0867 0.371721 + 6. B(H 6,C 2) 1.0841 0.370007 + 7. B(H 7,C 4) 1.0828 0.371460 + 8. B(C 8,C 3) 1.4977 0.422210 + 9. B(C 9,C 8) 1.4013 0.827871 + 10. B(H 10,C 9) 1.1165 0.372653 + 11. B(H 11,C 8) 1.0896 0.367410 + 12. B(H 12,C 9) 1.0913 0.371921 + 13. B(C 13,C 0) 1.4989 0.422959 + 14. B(H 14,C 13) 1.0850 0.367576 + 15. B(C 15,C 13) 1.3183 0.827211 + 16. B(H 16,C 15) 1.0812 0.373018 + 17. B(H 17,C 15) 1.0827 0.372015 + 18. B(C 18,C 0) 1.3994 0.611694 + 19. B(C 18,C 4) 1.3849 0.642680 + 20. B(H 19,C 18) 1.0826 0.370029 + 21. A(C 13,C 0,C 18) 119.3160 0.404488 + 22. A(C 1,C 0,C 18) 117.8843 0.432018 + 23. A(C 1,C 0,C 13) 122.7935 0.404537 + 24. A(C 0,C 1,C 2) 120.6445 0.436031 + 25. A(C 0,C 1,H 5) 120.0502 0.354043 + 26. A(C 2,C 1,H 5) 119.3019 0.357103 + 27. A(C 1,C 2,H 6) 119.1168 0.356823 + 28. A(C 1,C 2,C 3) 121.5114 0.435913 + 29. A(C 3,C 2,H 6) 119.3682 0.353676 + 30. A(C 2,C 3,C 8) 118.8064 0.404303 + 31. A(C 4,C 3,C 8) 122.6234 0.404646 + 32. A(C 2,C 3,C 4) 117.4260 0.432211 + 33. A(C 3,C 4,H 7) 119.8186 0.354200 + 34. A(H 7,C 4,C 18) 119.3167 0.356941 + 35. A(C 3,C 4,C 18) 120.8544 0.436136 + 36. A(C 3,C 8,C 9) 124.4478 0.426720 + 37. A(C 3,C 8,H 11) 114.2611 0.332031 + 38. A(C 9,C 8,H 11) 118.7028 0.372042 + 39. A(H 10,C 9,H 12) 112.4172 0.293903 + 40. A(C 8,C 9,H 10) 125.5417 0.372951 + 41. A(C 8,C 9,H 12) 122.0409 0.372825 + 42. A(C 0,C 13,H 14) 113.9951 0.332154 + 43. A(C 0,C 13,C 15) 126.9982 0.426794 + 44. A(H 14,C 13,C 15) 119.0067 0.372020 + 45. A(C 13,C 15,H 16) 123.1761 0.372963 + 46. A(C 13,C 15,H 17) 121.4049 0.372790 + 47. A(H 16,C 15,H 17) 115.4190 0.293961 + 48. A(C 0,C 18,C 4) 121.4661 0.435823 + 49. A(C 0,C 18,H 19) 119.1762 0.353729 + 50. A(C 4,C 18,H 19) 119.3542 0.356707 + 51. D(C 2,C 1,C 0,C 13) 179.9658 0.025887 + 52. D(C 2,C 1,C 0,C 18) -0.9523 0.025887 + 53. D(H 5,C 1,C 0,C 13) -0.7132 0.025887 + 54. D(H 5,C 1,C 0,C 18) 178.3688 0.025887 + 55. D(C 3,C 2,C 1,H 5) 178.6274 0.028835 + 56. D(C 3,C 2,C 1,C 0) -2.0465 0.028835 + 57. D(H 6,C 2,C 1,H 5) -0.6808 0.028835 + 58. D(H 6,C 2,C 1,C 0) 178.6453 0.028835 + 59. D(C 4,C 3,C 2,H 6) -175.6003 0.025805 + 60. D(C 4,C 3,C 2,C 1) 5.0932 0.025805 + 61. D(C 8,C 3,C 2,H 6) -7.4986 0.025805 + 62. D(C 8,C 3,C 2,C 1) 173.1949 0.025805 + 63. D(H 7,C 4,C 3,C 2) 175.9267 0.026069 + 64. D(H 7,C 4,C 3,C 8) 8.3131 0.026069 + 65. D(C 18,C 4,C 3,C 2) -5.2463 0.026069 + 66. D(C 18,C 4,C 3,C 8) -172.8600 0.026069 + 67. D(C 9,C 8,C 3,C 2) -130.9091 0.012195 C + 68. D(C 9,C 8,C 3,C 4) 36.5414 0.012195 + 69. D(H 11,C 8,C 3,C 2) 30.5265 0.012195 + 70. D(H 11,C 8,C 3,C 4) -162.0230 0.012195 + 71. D(H 10,C 9,C 8,C 3) -9.3013 0.049901 + 72. D(H 10,C 9,C 8,H 11) -169.9770 0.049901 + 73. D(H 12,C 9,C 8,C 3) 170.5469 0.049901 + 74. D(H 12,C 9,C 8,H 11) 9.8712 0.049901 + 75. D(H 14,C 13,C 0,C 1) 179.1762 0.012237 + 76. D(H 14,C 13,C 0,C 18) 0.1068 0.012237 + 77. D(C 15,C 13,C 0,C 1) -0.8454 0.012237 + 78. D(C 15,C 13,C 0,C 18) -179.9148 0.012237 + 79. D(H 16,C 15,C 13,C 0) -0.0072 0.049813 + 80. D(H 16,C 15,C 13,H 14) 179.9702 0.049813 + 81. D(H 17,C 15,C 13,C 0) 179.9988 0.049813 + 82. D(H 17,C 15,C 13,H 14) -0.0238 0.049813 + 83. D(C 4,C 18,C 0,C 1) 0.7710 0.025850 + 84. D(H 19,C 18,C 4,C 3) -178.2598 0.028714 + 85. D(H 19,C 18,C 0,C 1) -178.5414 0.025850 + 86. D(H 19,C 18,C 0,C 13) 0.5736 0.025850 + 87. D(C 0,C 18,C 4,C 3) 2.4290 0.028714 + 88. D(C 4,C 18,C 0,C 13) 179.8859 0.025850 + 89. D(C 0,C 18,C 4,H 7) -178.7382 0.028714 + 90. D(H 19,C 18,C 4,H 7) 0.5730 0.028714 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.375461 -1.357529 -0.021910 + C -0.905320 -0.949854 0.354830 + C -1.191997 0.391292 0.543413 + C -0.202098 1.381192 0.405565 + C 1.057452 0.973565 -0.035373 + H -1.692345 -1.686385 0.492426 + H -2.200573 0.682098 0.814310 + H 1.828586 1.711320 -0.218521 + C -0.607795 2.821474 0.470426 + C -0.226366 3.795162 -0.462290 + H 0.531517 3.657989 -1.270590 + H -1.471872 3.015049 1.105294 + H -0.662341 4.795543 -0.466020 + C 0.738881 -2.795513 -0.238325 + H 1.769125 -2.949377 -0.541754 + C -0.049363 -3.842809 -0.097849 + H -1.085512 -3.767511 0.201557 + H 0.310179 -4.847885 -0.279009 + C 1.345256 -0.368385 -0.220267 + H 2.339125 -0.659435 -0.535912 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.709519 -2.565358 -0.041404 + 1 C 6.0000 0 12.011 -1.710806 -1.794965 0.670532 + 2 C 6.0000 0 12.011 -2.252547 0.739435 1.026903 + 3 C 6.0000 0 12.011 -0.381911 2.610074 0.766407 + 4 C 6.0000 0 12.011 1.998294 1.839771 -0.066844 + 5 H 1.0000 0 1.008 -3.198069 -3.186805 0.930549 + 6 H 1.0000 0 1.008 -4.158480 1.288978 1.538823 + 7 H 1.0000 0 1.008 3.455528 3.233926 -0.412946 + 8 C 6.0000 0 12.011 -1.148565 5.331812 0.888976 + 9 C 6.0000 0 12.011 -0.427770 7.171816 -0.873602 + 10 H 1.0000 0 1.008 1.004421 6.912598 -2.401067 + 11 H 1.0000 0 1.008 -2.781435 5.697617 2.088703 + 12 H 1.0000 0 1.008 -1.251643 9.062262 -0.880650 + 13 C 6.0000 0 12.011 1.396283 -5.282754 -0.450370 + 14 H 1.0000 0 1.008 3.343162 -5.573514 -1.023767 + 15 C 6.0000 0 12.011 -0.093282 -7.261856 -0.184908 + 16 H 1.0000 0 1.008 -2.051321 -7.119564 0.380888 + 17 H 1.0000 0 1.008 0.586153 -9.161175 -0.527251 + 18 C 6.0000 0 12.011 2.542166 -0.696147 -0.416245 + 19 H 1.0000 0 1.008 4.420305 -1.246151 -1.012728 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395584770616 0.00000000 0.00000000 + C 2 1 0 1.381781133300 120.81823261 0.00000000 + C 3 2 1 1.395993401756 121.28376068 0.20926179 + C 4 3 2 1.394684966545 117.92742120 359.70780581 + H 2 1 3 1.081353770336 120.05300121 180.03144977 + H 3 2 1 1.082611955749 119.44966276 180.11228921 + H 5 4 3 1.081545171418 119.97702150 180.61104915 + C 4 3 2 1.496685746373 119.35616829 179.24512749 + C 9 4 3 1.313391458530 126.41543422 196.36364108 + H 10 9 4 1.080672616913 122.98189142 359.40868822 + H 9 4 3 1.084529639790 114.44416922 14.62585113 + H 10 9 4 1.081207727029 121.38214388 179.26636217 + C 1 2 3 1.496203275559 122.96961133 179.87057697 + H 14 1 2 1.084406787892 114.16738902 179.71910169 + C 14 1 2 1.313608345829 126.86855338 359.69749013 + H 16 14 1 1.080405857025 123.12327813 0.00000000 + H 16 14 1 1.081138536530 121.27751800 179.99879263 + C 5 4 3 1.382318054407 120.78027538 0.15012503 + H 19 5 4 1.082595802626 119.42273680 180.17984009 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637273013136 0.00000000 0.00000000 + C 2 1 0 2.611187918957 120.81823261 0.00000000 + C 3 2 1 2.638045214079 121.28376068 0.20926179 + C 4 3 2 2.635572629866 117.92742120 359.70780581 + H 2 1 3 2.043462479818 120.05300121 180.03144977 + H 3 2 1 2.045840105675 119.44966276 180.11228921 + H 5 4 3 2.043824175445 119.97702150 180.61104915 + C 4 3 2 2.828326169188 119.35616829 179.24512749 + C 9 4 3 2.481950163253 126.41543422 196.36364108 + H 10 9 4 2.042175286394 122.98189142 359.40868822 + H 9 4 3 2.049464003323 114.44416922 14.62585113 + H 10 9 4 2.043186497964 121.38214388 179.26636217 + C 1 2 3 2.827414431482 122.96961133 179.87057697 + H 14 1 2 2.049231846881 114.16738902 179.71910169 + C 14 1 2 2.482360020850 126.86855338 359.69749013 + H 16 14 1 2.041671183262 123.12327813 0.00000000 + H 16 14 1 2.043055746869 121.27751800 179.99879263 + C 5 4 3 2.612202552803 120.78027538 0.15012503 + H 19 5 4 2.045809580695 119.42273680 180.17984009 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 449.7127769205 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.705e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.645535468547 Eh + Energy Change : -379.645535468547 Eh + MAX-DP : 0.059228420957 + RMS-DP : 0.002229630448 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.668178170364 Eh + Energy Change : -0.022642701817 Eh + MAX-DP : 0.057427834827 + RMS-DP : 0.002133142528 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.688151042241 Eh + Energy Change : -0.019972871877 Eh + MAX-DP : 0.159884816282 + RMS-DP : 0.005882238811 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.088639065956 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.770518792604 Eh + Energy Change : -0.082367750363 Eh + MAX-DP : 0.071758715754 + RMS-DP : 0.002557082070 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.035812676698 + DIIS coefficients: + -0.56217 1.56217 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.759624790343 Eh + Energy Change : 0.010894002261 Eh + MAX-DP : 0.017659171416 + RMS-DP : 0.000686907367 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.010038195549 + DIIS coefficients: + -0.03302 -0.25885 1.29187 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.757560100735 Eh + Energy Change : 0.002064689608 Eh + MAX-DP : 0.007093703901 + RMS-DP : 0.000337599670 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.003974043048 + DIIS coefficients: + 0.02719 -0.03307 -0.60175 1.60763 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.759023290032 Eh + Energy Change : -0.001463189297 Eh + MAX-DP : 0.005009764710 + RMS-DP : 0.000197202054 + Orbital gradient : 0.001887469804 + Orbital Rotation : 0.001887469804 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.759151737170 Eh + Energy Change : -0.000128447139 Eh + MAX-DP : 0.000986577664 + RMS-DP : 0.000046568059 + Orbital gradient : 0.000295444362 + Orbital Rotation : 0.000366909219 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.759154615652 Eh + Energy Change : -0.000002878482 Eh + MAX-DP : 0.001331117600 + RMS-DP : 0.000053419602 + Orbital gradient : 0.000166650424 + Orbital Rotation : 0.000447283923 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.759155756206 Eh + Energy Change : -0.000001140554 Eh + MAX-DP : 0.000147050785 + RMS-DP : 0.000006460546 + Orbital gradient : 0.000034500117 + Orbital Rotation : 0.000058564964 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.759155780091 Eh + Energy Change : -0.000000023886 Eh + MAX-DP : 0.000040670728 + RMS-DP : 0.000002363714 + Orbital gradient : 0.000016775529 + Orbital Rotation : 0.000023154808 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.759155786741 Eh + Energy Change : -0.000000006650 Eh + MAX-DP : 0.000021166335 + RMS-DP : 0.000001263938 + Orbital gradient : 0.000004227723 + Orbital Rotation : 0.000011756197 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.75915579 Eh -10333.77199 eV + +Components: +Nuclear Repulsion : 449.71277692 Eh 12237.30679 eV +Electronic Energy : -829.47193271 Eh -22571.07878 eV +One Electron Energy: -1407.56814734 Eh -38301.87652 eV +Two Electron Energy: 578.09621463 Eh 15730.79774 eV + +Virial components: +Potential Energy : -756.33087396 Eh -20580.80939 eV +Kinetic Energy : 376.57171817 Eh 10247.03740 eV +Virial Ratio : 2.00846436 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.8419e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5268e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.8369e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.4679e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5254e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040923 -300.4388 + 1 2.0000 -11.039685 -300.4051 + 2 2.0000 -11.031749 -300.1892 + 3 2.0000 -11.031077 -300.1709 + 4 2.0000 -11.028506 -300.1009 + 5 2.0000 -11.027846 -300.0830 + 6 2.0000 -11.027637 -300.0772 + 7 2.0000 -11.027315 -300.0685 + 8 2.0000 -11.020014 -299.8698 + 9 2.0000 -11.017181 -299.7927 + 10 2.0000 -1.103180 -30.0191 + 11 2.0000 -1.023986 -27.8641 + 12 2.0000 -0.973728 -26.4965 + 13 2.0000 -0.958165 -26.0730 + 14 2.0000 -0.911581 -24.8054 + 15 2.0000 -0.802672 -21.8418 + 16 2.0000 -0.770105 -20.9556 + 17 2.0000 -0.732749 -19.9391 + 18 2.0000 -0.706598 -19.2275 + 19 2.0000 -0.632230 -17.2038 + 20 2.0000 -0.606278 -16.4977 + 21 2.0000 -0.576125 -15.6772 + 22 2.0000 -0.555673 -15.1206 + 23 2.0000 -0.554491 -15.0885 + 24 2.0000 -0.530575 -14.4377 + 25 2.0000 -0.507827 -13.8187 + 26 2.0000 -0.495537 -13.4843 + 27 2.0000 -0.469150 -12.7662 + 28 2.0000 -0.449814 -12.2401 + 29 2.0000 -0.425569 -11.5803 + 30 2.0000 -0.417202 -11.3526 + 31 2.0000 -0.370737 -10.0883 + 32 2.0000 -0.309485 -8.4215 + 33 2.0000 -0.283797 -7.7225 + 34 2.0000 -0.228672 -6.2225 + 35 0.0000 0.207121 5.6361 + 36 0.0000 0.272980 7.4282 + 37 0.0000 0.299752 8.1567 + 38 0.0000 0.382216 10.4006 + 39 0.0000 0.522121 14.2076 + 40 0.0000 0.569764 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0.009092 + 0C 2s 0.881113 0.213702 0.531872 0.137051 -0.032890 -0.067348 + 0C 1pz -0.025512 -0.074677 0.082846 -0.110288 -0.080687 0.114476 + 0C 1px 0.061465 0.313388 -0.175578 0.424682 0.305607 -0.367535 + 0C 1py 0.058197 0.096728 0.526232 0.199843 -0.023179 0.140908 + 1C 1s 0.094918 -0.103076 0.051105 -0.024914 0.002686 0.096850 + 1C 2s -0.606648 0.673690 -0.346830 0.183508 -0.005630 -0.685377 + 1C 1pz 0.053176 0.059501 0.090999 -0.042858 -0.128617 -0.025303 + 1C 1px -0.075607 -0.193032 -0.296043 0.048562 0.552262 -0.016609 + 1C 1py 0.288145 0.152581 0.100204 -0.434634 0.230046 -0.372796 + 2C 1s 0.012372 0.130347 0.031275 -0.078257 -0.029587 -0.031248 + 2C 2s -0.091321 -0.851306 -0.213786 0.545749 0.198265 0.214156 + 2C 1pz -0.031101 0.031254 0.092893 -0.000961 0.139094 -0.042393 + 2C 1px 0.085038 -0.092587 -0.449220 -0.039900 -0.465681 -0.072257 + 2C 1py -0.097517 0.056986 -0.171565 0.078838 0.083672 -0.652313 + 3C 1s -0.035957 -0.050445 -0.086095 -0.002879 0.004487 -0.012656 + 3C 2s 0.232969 0.323418 0.586723 0.035402 -0.032848 0.110096 + 3C 1pz -0.016992 0.043853 -0.086062 -0.066299 -0.025194 -0.000821 + 3C 1px 0.033853 -0.383023 0.082120 0.537812 -0.088665 -0.184005 + 3C 1py 0.060558 -0.126580 -0.502691 -0.035225 0.073783 -0.289988 + 4C 1s -0.020914 -0.092185 0.057053 0.033953 -0.007666 -0.072148 + 4C 2s 0.125247 0.606324 -0.384366 -0.247845 0.058852 0.508423 + 4C 1pz -0.082140 -0.037171 -0.085127 -0.160078 0.097650 -0.083836 + 4C 1px 0.252104 0.173512 0.252485 0.274610 -0.367511 0.316900 + 4C 1py -0.055530 -0.204399 0.063004 -0.365031 -0.535474 -0.091852 + 5H 1s 0.464578 -0.397195 0.038397 -0.264377 0.471671 0.089966 + 6H 1s 0.126809 0.300219 -0.218752 -0.267669 -0.475222 -0.013474 + 7H 1s -0.224323 -0.285128 -0.012772 0.113715 0.478946 -0.347683 + 8C 1s 0.026086 0.042042 -0.071289 -0.043604 0.057731 0.049020 + 8C 2s -0.165619 -0.278205 0.476078 0.295673 -0.394373 -0.349542 + 8C 1pz -0.053867 0.059604 0.105033 -0.402914 0.238855 0.054789 + 8C 1px 0.046308 0.087099 -0.223424 0.235348 -0.059624 0.207119 + 8C 1py 0.085722 0.051988 0.150508 0.052358 -0.232849 -0.443826 + 9C 1s 0.011827 0.025994 0.020562 0.015843 -0.032330 -0.026369 + 9C 2s -0.079630 -0.173185 -0.132226 -0.109385 0.221066 0.181135 + 9C 1pz 0.054193 0.112923 -0.298898 -0.181316 0.288763 0.410561 + 9C 1px -0.050851 -0.003804 0.344632 -0.073640 -0.131671 -0.342019 + 9C 1py 0.000003 -0.324719 -0.153697 0.598162 -0.311017 -0.045051 + 10H 1s 0.110559 0.117047 -0.315853 0.052949 0.086808 0.333139 + 11H 1s 0.122869 0.120367 -0.399581 0.230606 0.058705 0.305681 + 12H 1s 0.012415 0.329403 0.300441 -0.418238 0.087065 -0.155252 + 13C 1s 0.120900 0.017891 -0.055380 0.005001 0.045912 -0.081554 + 13C 2s -0.754472 -0.140716 0.376096 -0.052138 -0.331076 0.582798 + 13C 1pz 0.037530 -0.004703 -0.029147 -0.069072 -0.050162 -0.042199 + 13C 1px -0.128524 -0.010042 0.110049 0.257219 0.207287 0.105646 + 13C 1py -0.033277 -0.072945 -0.002523 0.024915 0.133022 -0.161933 + 14H 1s 0.481546 0.021330 -0.222103 -0.212063 -0.011953 -0.335204 + 15C 1s -0.120715 0.068964 0.012778 0.000439 -0.041250 0.022863 + 15C 2s 0.771069 -0.455774 -0.082742 0.010393 0.297932 -0.160607 + 15C 1pz 0.006546 -0.001060 0.081106 0.064800 0.036142 0.094163 + 15C 1px -0.052160 0.108450 -0.272053 -0.116102 -0.018266 -0.373202 + 15C 1py -0.087360 0.371704 0.063610 0.414234 0.377482 -0.144856 + 16H 1s -0.455637 0.321655 -0.197819 -0.114550 -0.210311 -0.239266 + 17H 1s -0.435016 0.475139 0.180786 0.354155 0.169338 0.077528 + 18C 1s 0.114210 0.119362 0.001563 0.093899 0.028008 0.021324 + 18C 2s -0.729290 -0.783281 -0.012525 -0.651456 -0.203085 -0.143441 + 18C 1pz 0.031043 -0.028523 -0.107498 0.031709 -0.162565 -0.025891 + 18C 1px -0.005106 0.030471 0.454718 -0.001830 0.471411 -0.061323 + 18C 1py 0.267797 -0.125205 0.234037 0.141394 -0.193278 -0.488376 + 19H 1s 0.406148 0.303315 -0.300007 0.308597 -0.349502 0.021940 + 54 55 56 57 58 59 + 0.92900 0.93929 0.97829 1.03633 1.13090 1.15580 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.081671 0.062559 -0.030176 -0.024552 -0.012784 0.050818 + 0C 2s -0.587574 -0.432591 0.194873 0.173770 0.092954 -0.399227 + 0C 1pz -0.046503 0.053356 0.025776 -0.046949 -0.194327 -0.126662 + 0C 1px 0.158212 -0.164646 -0.243488 0.161768 0.765682 0.270691 + 0C 1py -0.150521 0.139118 -0.499227 -0.028145 0.226294 -0.660343 + 1C 1s 0.021575 -0.015209 0.029760 -0.029382 -0.004014 -0.061738 + 1C 2s -0.160337 0.099304 -0.212700 0.226516 0.030369 0.471883 + 1C 1pz -0.179533 -0.014675 0.024107 0.028813 -0.149226 -0.106281 + 1C 1px 0.483522 0.183303 0.030394 -0.080387 0.427447 0.536285 + 1C 1py -0.492300 0.295705 0.312940 0.168140 -0.502506 0.397469 + 2C 1s -0.049706 0.039775 0.028737 -0.024571 -0.010226 0.054160 + 2C 2s 0.366593 -0.282040 -0.214430 0.180342 0.083237 -0.409045 + 2C 1pz -0.020577 0.093805 -0.044703 0.012237 -0.036512 0.154337 + 2C 1px 0.016614 -0.460302 0.110806 0.211305 -0.113484 -0.590177 + 2C 1py -0.525996 0.044706 -0.030676 0.484371 -0.571812 0.148107 + 3C 1s -0.093102 -0.045562 0.004609 0.012016 0.007993 -0.052724 + 3C 2s 0.645997 0.326423 -0.050043 -0.088494 -0.066480 0.408371 + 3C 1pz -0.079395 0.083926 0.187136 -0.148892 0.182601 -0.100125 + 3C 1px 0.068099 -0.159822 -0.427096 0.531112 -0.602058 0.140233 + 3C 1py 0.360474 -0.185634 0.338156 0.309899 -0.025295 -0.631099 + 4C 1s 0.002217 -0.051099 -0.046157 0.002825 -0.008334 0.060316 + 4C 2s -0.008269 0.374374 0.340117 -0.026761 0.058883 -0.460509 + 4C 1pz -0.112606 -0.096838 0.090986 -0.090330 0.181597 -0.104954 + 4C 1px 0.372671 0.152247 -0.326062 0.158282 -0.485485 0.432976 + 4C 1py -0.249021 -0.414474 -0.081889 -0.520423 0.337047 0.449215 + 5H 1s 0.082812 0.190847 0.274290 -0.017064 -0.011908 0.282129 + 6H 1s 0.005588 -0.239607 0.160840 -0.014726 0.011370 -0.264194 + 7H 1s -0.071198 -0.010794 0.104583 0.161224 0.072254 -0.253023 + 8C 1s 0.020342 -0.036104 -0.014953 0.014354 -0.000292 -0.018719 + 8C 2s -0.122499 0.256532 0.119018 -0.100153 0.003572 0.131529 + 8C 1pz 0.216420 -0.441369 -0.315598 0.202777 -0.138534 0.017814 + 8C 1px -0.408862 0.324069 0.131578 -0.241493 0.145405 0.072876 + 8C 1py 0.490474 0.324042 0.552563 -0.049233 0.141032 -0.245852 + 9C 1s 0.005919 0.042870 0.040533 -0.017366 0.012979 -0.004218 + 9C 2s -0.045354 -0.306016 -0.294707 0.126835 -0.098891 0.035824 + 9C 1pz -0.199331 -0.339404 -0.393526 0.096848 -0.102432 0.080865 + 9C 1px 0.330767 0.078355 0.198854 0.022406 0.019809 -0.072167 + 9C 1py -0.341583 0.440492 0.251281 -0.187826 0.099722 0.021589 + 10H 1s -0.283837 -0.048170 -0.166333 -0.028353 -0.019751 0.066439 + 11H 1s -0.338303 0.249330 0.082891 -0.171251 0.109147 0.023510 + 12H 1s 0.354248 -0.159205 0.001293 0.081449 -0.022626 -0.042160 + 13C 1s 0.005092 -0.023838 -0.007878 -0.079724 -0.036666 0.008801 + 13C 2s -0.049156 0.165194 0.086222 0.643270 0.306455 -0.042103 + 13C 1pz 0.001260 0.142160 -0.158649 0.089528 0.106060 -0.030164 + 13C 1px 0.034075 -0.435810 0.419162 -0.526768 -0.482699 -0.004326 + 13C 1py 0.164253 0.227256 -0.516320 -0.750450 -0.378317 -0.393570 + 14H 1s -0.016829 0.293810 -0.398591 0.068098 0.190110 -0.031999 + 15C 1s -0.016551 0.009640 0.007074 0.086610 0.049027 0.014047 + 15C 2s 0.127405 -0.075562 -0.058081 -0.688868 -0.405912 -0.126020 + 15C 1pz -0.030730 -0.109737 0.170871 0.106502 0.037863 0.061909 + 15C 1px 0.121198 0.266950 -0.541492 -0.557808 -0.249127 -0.234789 + 15C 1py 0.033017 -0.429109 0.224202 -0.653008 -0.417533 -0.061073 + 16H 1s 0.022789 0.254871 -0.426737 -0.114236 -0.017170 -0.137314 + 17H 1s -0.058869 -0.353681 0.329856 -0.042175 -0.066529 0.059261 + 18C 1s 0.023287 0.017116 -0.015149 0.053209 0.020402 -0.053038 + 18C 2s -0.174814 -0.129869 0.118436 -0.398460 -0.152823 0.401654 + 18C 1pz 0.093445 -0.074373 0.012575 -0.045148 -0.044141 0.182918 + 18C 1px -0.415912 0.113483 -0.104978 0.101678 0.302070 -0.568388 + 18C 1py -0.269746 -0.620533 -0.246350 -0.240246 0.608676 0.234432 + 19H 1s 0.308806 -0.184519 0.009481 0.027475 -0.030955 0.277259 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001745 + 1 C : -0.062740 + 2 C : -0.062642 + 3 C : 0.001606 + 4 C : -0.064751 + 5 H : 0.062859 + 6 H : 0.060129 + 7 H : 0.063280 + 8 C : -0.056619 + 9 C : -0.114029 + 10 H : 0.056742 + 11 H : 0.060122 + 12 H : 0.058439 + 13 C : -0.056649 + 14 H : 0.060287 + 15 C : -0.131461 + 16 H : 0.061651 + 17 H : 0.063894 + 18 C : -0.062609 + 19 H : 0.060747 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117218 s : 3.117218 + pz : 0.989565 p : 2.881038 + px : 0.955253 + py : 0.936220 + 1 C s : 3.126039 s : 3.126039 + pz : 0.999175 p : 2.936701 + px : 0.969523 + py : 0.968003 + 2 C s : 3.129082 s : 3.129082 + pz : 1.006772 p : 2.933559 + px : 0.971734 + py : 0.955054 + 3 C s : 3.121880 s : 3.121880 + pz : 0.982763 p : 2.876514 + px : 0.957489 + py : 0.936262 + 4 C s : 3.125915 s : 3.125915 + pz : 0.994205 p : 2.938836 + px : 0.975428 + py : 0.969203 + 5 H s : 0.937141 s : 0.937141 + 6 H s : 0.939871 s : 0.939871 + 7 H s : 0.936720 s : 0.936720 + 8 C s : 3.161077 s : 3.161077 + pz : 0.978046 p : 2.895542 + px : 0.985239 + py : 0.932257 + 9 C s : 3.175644 s : 3.175644 + pz : 0.960651 p : 2.938385 + px : 0.994875 + py : 0.982859 + 10 H s : 0.943258 s : 0.943258 + 11 H s : 0.939878 s : 0.939878 + 12 H s : 0.941561 s : 0.941561 + 13 C s : 3.133944 s : 3.133944 + pz : 0.991530 p : 2.922705 + px : 0.985838 + py : 0.945337 + 14 H s : 0.939713 s : 0.939713 + 15 C s : 3.142402 s : 3.142402 + pz : 1.010078 p : 2.989059 + px : 0.992135 + py : 0.986846 + 16 H s : 0.938349 s : 0.938349 + 17 H s : 0.936106 s : 0.936106 + 18 C s : 3.127815 s : 3.127815 + pz : 1.001099 p : 2.934794 + px : 0.976558 + py : 0.957137 + 19 H s : 0.939253 s : 0.939253 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0012 B( 0-C , 2-C ) : -0.0594 B( 0-C , 4-C ) : -0.0575 +B( 0-C , 5-H ) : -0.0506 B( 0-C , 13-C ) : 0.8076 B( 0-C , 14-H ) : -0.0530 +B( 0-C , 18-C ) : 1.0062 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0312 +B( 1-C , 3-C ) : -0.0565 B( 1-C , 5-H ) : 0.7877 B( 1-C , 6-H ) : -0.0531 +B( 1-C , 18-C ) : -0.0664 B( 2-C , 3-C ) : 0.9942 B( 2-C , 4-C ) : -0.0662 +B( 2-C , 5-H ) : -0.0520 B( 2-C , 6-H ) : 0.7880 B( 2-C , 8-C ) : -0.0570 +B( 3-C , 4-C ) : 1.0028 B( 3-C , 6-H ) : -0.0519 B( 3-C , 7-H ) : -0.0516 +B( 3-C , 8-C ) : 0.8030 B( 3-C , 11-H ) : -0.0536 B( 3-C , 18-C ) : -0.0589 +B( 4-C , 7-H ) : 0.7887 B( 4-C , 8-C ) : -0.0516 B( 4-C , 18-C ) : 1.0269 +B( 4-C , 19-H ) : -0.0526 B( 7-H , 18-C ) : -0.0524 B( 8-C , 9-C ) : 1.1351 +B( 8-C , 11-H ) : 0.7769 B( 9-C , 10-H ) : 0.7653 B( 9-C , 11-H ) : -0.0513 +B( 9-C , 12-H ) : 0.7763 B( 10-H , 12-H ) : -0.0525 B( 13-C , 14-H ) : 0.7850 +B( 13-C , 15-C ) : 1.2036 B( 13-C , 17-H ) : -0.0506 B( 13-C , 18-C ) : -0.0582 +B( 14-H , 15-C ) : -0.0585 B( 15-C , 16-H ) : 0.7840 B( 15-C , 17-H ) : 0.7878 +B( 18-C , 19-H ) : 0.7891 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008797 + 1 C : -0.033734 + 2 C : -0.034214 + 3 C : 0.010148 + 4 C : -0.035496 + 5 H : 0.031505 + 6 H : 0.028563 + 7 H : 0.031200 + 8 C : -0.024933 + 9 C : -0.058525 + 10 H : 0.028604 + 11 H : 0.028511 + 12 H : 0.028384 + 13 C : -0.022772 + 14 H : 0.028527 + 15 C : -0.075528 + 16 H : 0.032223 + 17 H : 0.033410 + 18 C : -0.033777 + 19 H : 0.029106 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013302 s : 3.013302 + pz : 0.992625 p : 2.977901 + px : 1.003914 + py : 0.981361 + 1 C s : 3.008349 s : 3.008349 + pz : 1.002968 p : 3.025384 + px : 1.009726 + py : 1.012691 + 2 C s : 3.011879 s : 3.011879 + pz : 1.008809 p : 3.022335 + px : 1.004777 + py : 1.008749 + 3 C s : 3.016940 s : 3.016940 + pz : 0.987145 p : 2.972912 + px : 1.004349 + py : 0.981418 + 4 C s : 3.007856 s : 3.007856 + pz : 1.000019 p : 3.027641 + px : 1.013971 + py : 1.013651 + 5 H s : 0.968495 s : 0.968495 + 6 H s : 0.971437 s : 0.971437 + 7 H s : 0.968800 s : 0.968800 + 8 C s : 3.044109 s : 3.044109 + pz : 1.000673 p : 2.980824 + px : 1.001330 + py : 0.978821 + 9 C s : 3.046690 s : 3.046690 + pz : 0.987612 p : 3.011835 + px : 1.008612 + py : 1.015611 + 10 H s : 0.971396 s : 0.971396 + 11 H s : 0.971489 s : 0.971489 + 12 H s : 0.971616 s : 0.971616 + 13 C s : 3.015329 s : 3.015329 + pz : 0.993547 p : 3.007443 + px : 1.017555 + py : 0.996341 + 14 H s : 0.971473 s : 0.971473 + 15 C s : 3.009570 s : 3.009570 + pz : 1.013000 p : 3.065957 + px : 1.024503 + py : 1.028454 + 16 H s : 0.967777 s : 0.967777 + 17 H s : 0.966590 s : 0.966590 + 18 C s : 3.010197 s : 3.010197 + pz : 1.004017 p : 3.023580 + px : 1.008459 + py : 1.011104 + 19 H s : 0.970894 s : 0.970894 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3966 B( 0-C , 3-C ) : 0.1067 B( 0-C , 13-C ) : 1.0478 +B( 0-C , 18-C ) : 1.4033 B( 1-C , 2-C ) : 1.4711 B( 1-C , 4-C ) : 0.1046 +B( 1-C , 5-H ) : 0.9766 B( 2-C , 3-C ) : 1.3900 B( 2-C , 6-H ) : 0.9791 +B( 2-C , 18-C ) : 0.1071 B( 3-C , 4-C ) : 1.4077 B( 3-C , 8-C ) : 1.0497 +B( 4-C , 7-H ) : 0.9785 B( 4-C , 18-C ) : 1.4588 B( 8-C , 9-C ) : 1.9436 +B( 8-C , 11-H ) : 0.9780 B( 9-C , 10-H ) : 0.9864 B( 9-C , 12-H ) : 0.9876 +B( 13-C , 14-H ) : 0.9762 B( 13-C , 15-C ) : 1.9508 B( 15-C , 16-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9842 B( 18-C , 19-H ) : 0.9786 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04092 -11.03968 -11.03175 -11.03108 -11.02851 -11.02785 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 99.8 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 92.0 7.8 + 2 C s 0.0 0.0 0.0 0.0 7.2 88.1 + 3 C s 99.8 0.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.3 1.6 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.3 2.4 + + 6 7 8 9 10 11 + -11.02764 -11.02732 -11.02001 -11.01718 -1.10318 -1.02399 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.8 11.9 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.0 0.0 0.0 0.0 12.3 1.5 + 1 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 1 C px 0.0 0.0 0.0 0.0 1.0 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 1.2 + 2 C s 4.6 0.0 0.0 0.0 12.0 2.7 + 2 C pz 0.0 0.0 0.0 0.0 0.1 0.0 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 13.9 13.1 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.1 + 4 C s 41.5 56.4 0.0 0.0 12.0 3.2 + 4 C pz 0.0 0.0 0.0 0.0 0.1 0.1 + 4 C px 0.0 0.0 0.0 0.0 0.9 1.0 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.6 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 8 C s 0.0 0.0 0.0 0.0 2.4 9.7 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.3 + 9 C s 0.0 0.0 99.9 0.0 0.4 3.7 + 9 C pz 0.0 0.0 0.0 0.0 0.0 0.3 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.5 +10 H s 0.0 0.0 0.0 0.0 0.1 0.5 +11 H s 0.0 0.0 0.0 0.0 0.3 1.5 +12 H s 0.0 0.0 0.0 0.0 0.0 0.5 +13 C s 0.0 0.0 0.0 0.1 3.1 18.7 +13 C px 0.0 0.0 0.0 0.0 0.1 0.6 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 3.0 +15 C s 0.0 0.0 0.0 99.8 0.8 10.8 +15 C px 0.0 0.0 0.0 0.0 0.1 0.6 +15 C py 0.0 0.0 0.0 0.0 0.2 1.5 +16 H s 0.0 0.0 0.0 0.0 0.1 1.7 +17 H s 0.0 0.0 0.0 0.0 0.1 1.5 +18 C s 53.7 43.5 0.0 0.0 12.3 1.1 +18 C pz 0.0 0.0 0.0 0.0 0.1 0.0 +18 C px 0.0 0.0 0.0 0.0 1.4 0.2 +18 C py 0.0 0.0 0.0 0.0 0.0 2.0 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97373 -0.95816 -0.91158 -0.80267 -0.77010 -0.73275 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.7 0.0 9.3 4.3 2.1 0.0 + 0 C pz 0.0 0.4 0.0 0.4 0.5 0.1 + 0 C px 0.0 5.5 0.0 3.5 8.3 0.5 + 0 C py 3.5 0.2 0.5 1.2 1.4 3.8 + 1 C s 2.1 16.9 3.0 5.0 3.3 0.6 + 1 C pz 0.0 0.1 0.1 0.1 0.4 0.0 + 1 C px 0.1 0.5 1.1 1.3 1.9 0.1 + 1 C py 0.2 1.4 1.0 0.1 7.0 0.8 + 2 C s 0.2 18.0 2.7 0.0 10.4 1.3 + 2 C pz 0.0 0.0 0.0 0.0 0.2 0.0 + 2 C px 0.0 0.0 0.3 0.2 1.7 0.1 + 2 C py 1.2 1.6 1.8 6.8 0.4 0.0 + 3 C s 2.1 0.0 7.2 4.6 1.9 0.2 + 3 C pz 0.0 0.3 0.0 0.4 0.5 0.3 + 3 C px 0.3 5.1 0.2 3.3 7.8 0.9 + 3 C py 3.0 0.5 2.0 1.1 1.7 4.1 + 4 C s 0.8 15.0 4.9 5.0 3.0 0.8 + 4 C pz 0.0 0.1 0.2 0.2 0.4 0.1 + 4 C px 0.2 0.4 0.8 1.4 1.7 0.6 + 4 C py 1.5 1.1 0.5 0.2 6.5 1.2 + 5 H s 0.2 3.6 0.6 2.9 2.0 0.6 + 6 H s 0.0 3.9 0.6 0.1 7.2 0.2 + 7 H s 0.0 3.3 0.9 2.7 1.9 0.4 + 8 C s 17.5 0.1 6.2 2.3 0.2 8.6 + 8 C pz 0.6 0.0 0.9 1.2 0.0 1.8 + 8 C px 0.1 0.1 0.0 0.3 0.6 1.5 + 8 C py 0.1 0.1 4.4 4.6 0.9 0.4 + 9 C s 12.8 0.3 17.0 7.8 1.4 6.3 + 9 C pz 0.7 0.0 0.4 0.3 0.0 2.6 + 9 C px 0.1 0.0 0.1 0.1 0.0 0.7 + 9 C py 0.8 0.0 0.1 0.6 0.4 2.2 +10 H s 1.9 0.1 3.0 3.2 0.3 5.5 +11 H s 3.2 0.0 1.4 1.5 0.1 7.1 +12 H s 2.1 0.0 4.0 3.5 1.1 4.3 +13 C s 11.9 0.2 1.3 2.7 0.0 7.6 +13 C pz 0.0 0.0 0.0 0.0 0.1 0.2 +13 C px 0.6 0.1 0.2 1.3 0.7 2.7 +13 C py 2.3 0.0 4.9 4.8 1.1 0.8 +14 H s 2.1 0.1 0.3 1.8 0.4 6.2 +15 C s 14.9 0.0 8.6 5.6 0.8 5.7 +15 C pz 0.0 0.0 0.0 0.0 0.0 0.1 +15 C px 0.6 0.0 0.2 0.3 0.1 3.0 +15 C py 0.9 0.0 0.0 0.6 0.4 2.7 +16 H s 2.5 0.0 1.6 2.9 0.1 5.9 +17 H s 2.7 0.0 2.2 2.6 0.8 3.9 +18 C s 4.4 16.2 1.6 0.0 9.4 2.4 +18 C pz 0.0 0.0 0.0 0.0 0.2 0.0 +18 C px 0.2 0.0 0.3 0.2 1.7 0.0 +18 C py 0.1 1.2 3.1 7.0 0.4 0.0 +19 H s 0.6 3.6 0.4 0.0 6.8 0.9 + + 18 19 20 21 22 23 + -0.70660 -0.63223 -0.60628 -0.57613 -0.55567 -0.55449 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.9 0.9 0.2 3.3 0.3 0.3 + 0 C pz 0.0 0.1 0.2 0.1 0.4 0.2 + 0 C px 0.0 0.4 2.9 1.7 6.4 1.1 + 0 C py 4.0 4.7 2.1 0.1 2.1 0.0 + 1 C s 2.3 0.3 1.2 1.4 0.0 0.4 + 1 C pz 0.5 0.0 0.2 0.0 0.9 0.0 + 1 C px 8.1 1.0 3.1 1.5 8.9 0.6 + 1 C py 0.3 4.7 0.5 5.2 0.0 4.9 + 2 C s 0.2 0.3 0.4 1.5 0.1 0.3 + 2 C pz 0.2 0.4 0.2 0.3 0.0 0.3 + 2 C px 6.2 3.9 0.0 7.8 0.2 0.1 + 2 C py 2.5 4.3 4.5 0.8 1.5 3.3 + 3 C s 2.0 0.9 0.8 2.9 0.3 0.3 + 3 C pz 0.0 0.0 0.5 0.1 0.0 1.4 + 3 C px 0.1 0.6 2.3 1.6 6.3 1.3 + 3 C py 3.5 1.7 4.1 0.1 3.0 0.0 + 4 C s 2.4 0.0 1.0 1.7 0.1 0.1 + 4 C pz 0.6 0.1 0.2 0.0 1.7 0.0 + 4 C px 7.8 1.0 2.1 1.7 7.5 2.1 + 4 C py 0.5 3.4 3.2 7.2 0.1 1.0 + 5 H s 5.5 1.7 1.6 7.3 3.8 0.9 + 6 H s 2.2 3.9 1.2 7.7 0.5 0.0 + 7 H s 6.0 1.7 0.3 9.2 2.0 2.2 + 8 C s 2.6 1.4 0.0 0.0 0.0 0.5 + 8 C pz 0.5 0.5 2.2 0.0 0.9 6.4 + 8 C px 0.4 1.7 6.3 0.0 1.1 4.0 + 8 C py 0.0 4.0 2.1 2.2 3.4 2.4 + 9 C s 1.9 0.3 0.0 0.1 0.0 0.0 + 9 C pz 1.2 3.1 0.2 1.1 3.0 2.7 + 9 C px 0.2 1.9 2.1 0.1 5.0 0.1 + 9 C py 1.0 0.1 4.0 0.6 4.8 14.8 +10 H s 1.7 3.3 1.0 0.5 5.8 0.2 +11 H s 2.6 3.6 4.6 0.2 1.4 2.8 +12 H s 1.7 0.0 3.0 0.3 4.7 8.1 +13 C s 3.1 0.8 0.3 0.1 0.0 0.3 +13 C pz 0.1 0.6 0.8 0.0 0.0 0.4 +13 C px 1.3 4.3 8.3 0.5 1.1 6.2 +13 C py 0.0 6.9 0.3 3.0 5.0 0.2 +14 H s 3.3 4.9 3.5 0.0 0.5 2.4 +15 C s 2.6 0.2 0.1 0.2 0.0 0.0 +15 C pz 0.1 0.8 0.2 0.0 0.7 0.3 +15 C px 1.5 9.7 0.6 0.8 8.4 1.1 +15 C py 1.9 0.1 9.7 4.5 0.2 15.0 +16 H s 2.5 6.5 0.2 0.4 5.9 1.0 +17 H s 2.2 0.4 6.2 2.4 0.2 9.7 +18 C s 0.1 0.1 0.3 1.9 0.0 0.2 +18 C pz 0.4 0.5 0.3 0.5 0.0 0.0 +18 C px 6.0 3.6 0.5 7.5 0.0 0.4 +18 C py 2.3 2.0 8.0 1.3 1.6 0.0 +19 H s 2.0 2.8 2.4 7.9 0.0 0.0 + + 24 25 26 27 28 29 + -0.53057 -0.50783 -0.49554 -0.46915 -0.44981 -0.42557 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.3 0.0 0.2 0.0 + 0 C pz 0.1 0.1 0.0 17.0 1.7 0.0 + 0 C px 0.7 2.6 0.7 0.4 0.3 9.5 + 0 C py 0.8 4.4 0.0 1.3 7.1 3.1 + 1 C s 0.2 0.0 0.0 0.0 0.1 0.0 + 1 C pz 0.0 0.8 0.4 12.2 0.1 1.1 + 1 C px 4.2 0.3 0.2 1.6 1.8 6.0 + 1 C py 9.4 2.6 2.6 0.5 0.0 2.5 + 2 C s 0.4 0.2 0.0 0.0 0.0 0.0 + 2 C pz 0.8 0.8 0.0 11.9 0.4 0.0 + 2 C px 14.0 1.2 1.9 0.4 0.2 6.8 + 2 C py 2.8 5.0 2.5 0.0 0.1 4.0 + 3 C s 0.0 0.1 0.3 0.0 0.1 0.0 + 3 C pz 0.1 1.0 0.8 10.0 0.7 0.2 + 3 C px 0.6 4.4 0.4 1.2 1.5 7.4 + 3 C py 0.8 4.5 0.1 0.8 6.6 4.4 + 4 C s 0.2 0.0 0.0 0.0 0.2 0.0 + 4 C pz 0.1 1.7 0.0 11.3 0.0 0.3 + 4 C px 3.9 0.5 1.0 0.5 2.9 5.3 + 4 C py 8.6 3.7 1.9 0.5 0.0 3.0 + 5 H s 6.8 0.2 0.0 0.0 0.1 8.8 + 6 H s 8.8 0.1 2.4 0.2 0.1 3.6 + 7 H s 6.2 0.1 0.0 0.2 0.3 8.9 + 8 C s 0.0 0.0 0.3 0.0 0.0 0.1 + 8 C pz 0.0 7.3 4.3 0.0 1.6 0.9 + 8 C px 0.0 0.3 2.1 1.5 4.9 0.6 + 8 C py 0.5 3.9 1.6 1.5 3.8 1.6 + 9 C s 0.0 0.1 0.0 0.1 0.0 0.0 + 9 C pz 0.5 2.6 9.1 0.7 2.1 0.1 + 9 C px 0.3 0.5 8.6 0.5 3.3 0.1 + 9 C py 0.1 7.7 0.6 1.3 2.7 1.3 +10 H s 0.5 0.7 12.8 0.0 5.9 0.0 +11 H s 0.0 2.1 4.8 0.2 7.2 0.0 +12 H s 0.1 2.8 3.3 1.1 4.9 0.5 +13 C s 0.0 0.1 0.3 0.0 0.0 0.1 +13 C pz 0.0 0.5 0.1 4.8 0.1 0.2 +13 C px 0.2 5.5 4.3 0.1 6.6 0.1 +13 C py 0.4 6.0 1.0 0.1 3.6 1.8 +14 H s 0.1 3.8 4.1 0.1 7.1 0.5 +15 C pz 0.1 0.0 1.0 1.1 1.2 0.0 +15 C px 0.8 3.1 9.4 0.6 4.6 0.9 +15 C py 0.1 7.4 0.2 0.6 2.4 0.9 +16 H s 0.4 1.4 7.3 0.3 5.7 0.1 +17 H s 0.2 1.9 2.2 0.5 5.5 0.2 +18 C s 0.3 0.3 0.1 0.0 0.0 0.0 +18 C pz 1.3 0.4 0.7 11.8 1.0 0.8 +18 C px 13.4 0.4 1.6 2.7 0.6 5.4 +18 C py 2.5 6.7 1.9 0.0 0.1 5.4 +19 H s 8.8 0.0 2.5 0.1 0.5 3.2 + + 30 31 32 33 34 35 + -0.41720 -0.37074 -0.30949 -0.28380 -0.22867 0.20712 + 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 0.0 0.0 0.0 0.0 0.0 + 0 C pz 0.2 9.9 1.5 0.0 16.7 16.4 + 0 C px 3.7 0.4 0.1 0.0 1.3 1.3 + 0 C py 6.7 0.1 0.0 0.0 0.1 0.1 + 1 C pz 0.8 0.4 3.0 24.6 4.2 5.4 + 1 C px 3.8 0.1 0.3 1.7 0.3 0.3 + 1 C py 4.7 0.0 0.0 0.2 0.1 0.0 + 2 C pz 0.2 4.2 0.6 23.3 6.4 4.9 + 2 C px 1.6 0.8 0.0 1.1 0.2 0.2 + 2 C py 4.7 0.1 0.3 0.3 0.2 0.1 + 3 C s 0.1 0.0 0.0 0.0 0.1 0.1 + 3 C pz 0.2 15.2 0.9 0.1 16.3 16.5 + 3 C px 3.2 0.2 0.0 0.0 1.4 1.4 + 3 C py 5.8 0.1 0.1 0.0 0.0 0.1 + 4 C pz 0.5 3.3 1.7 22.4 5.1 5.6 + 4 C px 3.1 1.3 0.0 2.6 0.5 0.3 + 4 C py 4.9 0.1 0.0 0.1 0.0 0.0 + 6 H s 4.2 0.0 0.0 0.0 0.0 0.0 + 8 C s 0.3 0.1 0.1 0.0 0.1 0.0 + 8 C pz 0.4 3.2 13.0 0.0 4.1 3.7 + 8 C px 2.1 6.4 12.9 0.0 2.8 2.6 + 8 C py 6.8 1.0 2.4 0.0 0.4 0.6 + 9 C pz 0.0 3.3 10.3 0.0 4.9 5.0 + 9 C px 0.8 2.8 14.0 0.0 8.8 8.7 + 9 C py 1.5 0.1 2.6 0.0 2.7 2.0 +10 H s 1.4 0.0 0.0 0.0 0.0 0.0 +11 H s 3.0 0.4 0.0 0.0 0.1 0.3 +12 H s 2.3 0.1 0.0 0.0 0.0 0.0 +13 C s 0.4 0.0 0.0 0.0 0.0 0.0 +13 C pz 0.9 24.2 12.7 0.0 3.8 4.9 +13 C px 2.8 2.0 1.0 0.0 0.3 0.4 +13 C py 6.7 0.1 0.1 0.0 0.0 0.0 +14 H s 4.0 0.0 0.0 0.0 0.0 0.0 +15 C pz 0.0 17.5 15.7 0.0 11.6 12.4 +15 C px 1.0 1.3 1.3 0.0 0.9 1.0 +15 C py 1.7 0.1 0.1 0.0 0.1 0.1 +16 H s 1.8 0.0 0.0 0.0 0.0 0.0 +17 H s 2.8 0.0 0.0 0.0 0.0 0.0 +18 C pz 0.4 0.4 4.2 21.5 5.7 4.9 +18 C px 1.4 0.2 0.5 1.8 0.5 0.4 +18 C py 4.4 0.0 0.1 0.1 0.0 0.0 +19 H s 4.0 0.1 0.0 0.0 0.0 0.0 + + 36 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C px 0.0 13.3 6.0 2.3 0.4 2.2 + 8 C py 0.0 1.9 0.4 0.2 3.7 4.7 + 9 C s 0.0 0.0 0.3 0.4 0.1 0.1 + 9 C pz 0.0 11.6 3.4 1.0 0.1 1.2 + 9 C px 0.0 14.2 2.1 0.0 0.7 3.8 + 9 C py 0.0 2.3 0.2 0.1 0.4 1.9 +10 H s 0.0 0.0 0.0 0.2 0.7 5.8 +11 H s 0.0 0.1 0.1 0.5 0.1 5.6 +12 H s 0.0 0.0 0.1 0.8 1.6 3.7 +13 C s 0.0 0.0 0.0 0.0 1.7 0.2 +13 C pz 0.0 12.5 23.6 5.1 1.1 0.2 +13 C px 0.0 1.0 1.9 0.5 4.2 5.0 +13 C py 0.0 0.1 0.2 0.1 6.3 1.1 +14 H s 0.0 0.0 0.0 0.0 2.6 7.8 +15 C s 0.0 0.0 0.0 0.0 0.9 0.0 +15 C pz 0.0 14.5 16.6 1.9 0.1 0.6 +15 C px 0.0 1.2 1.3 0.2 2.2 4.0 +15 C py 0.0 0.1 0.1 0.0 1.5 1.0 +16 H s 0.0 0.0 0.0 0.0 1.8 4.6 +17 H s 0.0 0.0 0.0 0.0 6.4 3.0 +18 C s 0.0 0.0 0.0 0.0 1.0 0.3 +18 C pz 23.4 3.4 0.2 12.9 1.4 0.0 +18 C px 2.0 0.3 0.0 1.3 4.3 3.2 +18 C py 0.1 0.0 0.0 0.1 0.0 0.0 +19 H s 0.0 0.0 0.0 0.1 8.5 1.4 + + 42 43 44 45 46 47 + 0.62983 0.63319 0.66799 0.68345 0.69163 0.71180 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.9 0.9 0.0 5.7 0.2 0.5 + 0 C pz 0.0 0.0 0.0 0.0 0.1 0.0 + 0 C px 0.7 0.0 0.0 1.7 1.3 0.5 + 0 C py 7.3 1.3 0.5 1.2 1.1 0.9 + 1 C s 0.4 0.3 0.3 12.7 0.0 0.2 + 1 C pz 0.3 0.0 0.0 0.0 0.2 0.0 + 1 C px 4.2 0.0 0.2 0.0 1.9 0.8 + 1 C py 6.4 0.0 0.6 0.4 0.2 0.0 + 2 C s 1.0 1.1 1.5 5.8 1.9 5.5 + 2 C pz 0.0 0.0 0.3 0.0 0.2 0.0 + 2 C px 1.6 0.0 0.8 0.7 4.4 0.3 + 2 C py 1.3 1.7 0.0 0.5 1.6 4.6 + 3 C s 1.4 0.2 0.0 0.4 0.2 18.3 + 3 C pz 0.2 0.0 0.1 0.0 0.1 0.6 + 3 C px 0.1 0.5 3.0 0.0 0.2 0.1 + 3 C py 6.4 3.3 0.0 0.1 1.8 0.0 + 4 C s 0.0 0.2 1.0 0.1 1.8 19.8 + 4 C pz 0.0 0.1 0.4 0.0 0.2 0.0 + 4 C px 1.4 2.3 0.9 0.0 1.8 0.0 + 4 C py 2.2 3.9 0.1 0.2 0.1 3.5 + 5 H s 12.3 0.0 0.0 4.1 0.2 0.4 + 6 H s 2.1 1.0 0.1 4.4 9.7 5.3 + 7 H s 3.3 6.7 0.3 0.2 2.0 13.5 + 8 C s 0.9 13.5 0.5 0.0 5.9 7.6 + 8 C pz 0.1 0.7 3.6 0.0 1.0 0.0 + 8 C px 1.1 2.1 0.4 0.1 1.6 0.4 + 8 C py 4.5 0.2 0.7 0.0 0.8 0.8 + 9 C s 0.1 5.2 29.4 0.7 3.2 1.4 + 9 C pz 1.2 1.5 1.7 0.1 0.2 0.3 + 9 C px 2.7 1.8 0.2 0.1 0.0 1.1 + 9 C py 2.1 1.6 0.9 0.1 3.9 0.3 +10 H s 5.2 10.1 16.4 0.6 0.6 0.0 +11 H s 0.7 15.4 0.6 0.1 7.4 3.8 +12 H s 3.1 0.0 14.6 0.5 6.8 2.4 +13 C s 8.3 0.0 1.4 2.2 5.1 0.4 +13 C pz 0.0 0.3 0.1 0.0 0.1 0.0 +13 C px 0.4 2.3 1.0 1.0 1.5 0.1 +13 C py 3.1 1.2 0.1 2.9 0.1 0.7 +14 H s 5.0 3.5 2.9 2.0 6.1 0.3 +15 C s 1.5 0.0 0.5 18.3 0.0 0.8 +15 C pz 0.0 0.3 0.0 0.3 0.1 0.0 +15 C px 0.3 2.6 0.2 4.8 0.5 0.2 +15 C py 0.1 1.6 0.9 1.5 2.8 0.0 +16 H s 1.1 2.8 0.0 17.8 0.8 0.9 +17 H s 0.9 3.6 1.9 7.1 2.8 0.1 +18 C s 0.0 2.7 4.3 0.1 0.6 2.3 +18 C pz 0.1 0.0 0.0 0.1 0.6 0.0 +18 C px 0.7 0.4 1.2 0.4 4.0 0.0 +18 C py 3.1 0.1 0.1 0.1 3.3 0.3 +19 H s 0.0 2.7 6.0 0.8 8.5 1.0 + + 48 49 50 51 52 53 + 0.72233 0.76004 0.82049 0.84535 0.87368 0.89797 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.4 0.9 5.5 0.3 0.0 0.2 + 0 C pz 0.0 0.2 0.2 0.4 0.2 0.4 + 0 C px 0.1 2.8 0.9 5.6 3.1 3.9 + 0 C py 0.1 0.3 9.2 1.2 0.0 0.4 + 1 C s 7.0 8.6 2.2 0.9 0.0 8.8 + 1 C pz 0.1 0.1 0.3 0.1 0.5 0.0 + 1 C px 0.1 1.2 2.7 0.1 10.0 0.0 + 1 C py 2.9 0.5 0.3 5.9 1.8 4.3 + 2 C s 0.2 13.8 0.9 6.1 0.7 0.7 + 2 C pz 0.0 0.0 0.3 0.0 0.7 0.0 + 2 C px 0.3 0.2 6.7 0.0 7.2 0.2 + 2 C py 0.2 0.1 0.8 0.2 0.2 12.9 + 3 C s 1.2 2.0 6.7 0.1 0.0 0.3 + 3 C pz 0.0 0.0 0.2 0.1 0.0 0.0 + 3 C px 0.1 4.4 0.2 9.2 0.3 0.9 + 3 C py 0.1 0.5 8.0 0.1 0.1 3.4 + 4 C s 0.2 7.2 2.6 1.5 0.1 4.9 + 4 C pz 0.2 0.0 0.2 0.9 0.3 0.2 + 4 C px 2.2 0.9 1.9 2.5 4.4 3.2 + 4 C py 0.0 1.1 0.1 4.0 9.2 0.3 + 5 H s 6.6 4.5 0.0 2.1 6.8 0.1 + 6 H s 0.5 2.3 1.7 1.8 6.6 0.0 + 7 H s 1.7 2.2 0.0 0.3 7.1 3.1 + 8 C s 0.6 1.6 4.9 1.8 3.0 2.1 + 8 C pz 0.1 0.2 0.4 5.7 1.9 0.1 + 8 C px 0.1 0.3 1.6 1.9 0.1 1.5 + 8 C py 0.3 0.1 0.6 0.1 1.7 6.8 + 9 C s 0.2 0.7 0.3 0.2 0.9 0.6 + 9 C pz 0.1 0.4 2.9 1.0 2.6 5.4 + 9 C px 0.1 0.0 4.2 0.2 0.6 3.9 + 9 C py 0.0 3.8 1.0 12.2 3.1 0.0 +10 H s 0.4 0.4 3.3 0.1 0.3 3.5 +11 H s 0.5 0.4 4.6 1.9 0.0 2.5 +12 H s 0.0 3.5 2.8 5.6 0.3 0.7 +13 C s 10.2 0.5 3.1 0.0 1.9 6.1 +13 C pz 0.1 0.0 0.0 0.2 0.1 0.1 +13 C px 0.9 0.0 0.4 2.2 1.3 0.4 +13 C py 0.1 0.1 0.0 0.0 0.4 0.7 +14 H s 7.1 0.0 1.3 1.4 0.0 2.9 +15 C s 11.2 4.3 0.1 0.0 1.5 0.3 +15 C pz 0.0 0.0 0.2 0.1 0.1 0.3 +15 C px 0.2 0.4 2.3 0.5 0.0 4.1 +15 C py 0.5 4.9 0.2 5.7 4.3 0.5 +16 H s 6.1 3.0 1.3 0.4 1.1 1.8 +17 H s 5.7 7.0 1.0 3.9 1.0 0.1 +18 C s 10.1 11.7 0.0 8.5 0.8 0.3 +18 C pz 0.0 0.0 0.4 0.0 0.9 0.0 +18 C px 0.0 0.0 6.9 0.0 7.4 0.1 +18 C py 2.4 0.4 1.6 0.6 1.2 7.1 +19 H s 4.9 2.4 2.9 2.4 3.9 0.0 + + 54 55 56 57 58 59 + 0.92900 0.93929 0.97829 1.03633 1.13090 1.15580 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 6.9 3.6 0.8 0.6 0.2 2.0 + 0 C pz 0.1 0.1 0.0 0.1 1.1 0.4 + 0 C px 0.8 0.9 1.6 0.6 16.2 1.9 + 0 C py 0.7 0.6 8.2 0.1 1.3 11.4 + 1 C s 0.5 0.1 0.8 1.0 0.0 3.2 + 1 C pz 1.0 0.0 0.0 0.0 0.6 0.3 + 1 C px 6.8 0.9 0.0 0.2 5.3 7.4 + 1 C py 7.2 2.7 2.8 0.9 7.0 3.9 + 2 C s 2.8 1.3 0.9 0.6 0.1 2.3 + 2 C pz 0.0 0.2 0.1 0.0 0.0 0.6 + 2 C px 0.0 6.4 0.3 1.4 0.4 8.8 + 2 C py 8.1 0.1 0.0 6.8 9.3 0.5 + 3 C s 8.5 2.2 0.0 0.1 0.1 2.2 + 3 C pz 0.2 0.2 1.1 0.7 0.9 0.2 + 3 C px 0.1 0.6 5.2 8.2 10.2 0.5 + 3 C py 4.2 1.0 3.8 2.8 0.0 10.3 + 4 C s 0.0 2.7 2.2 0.0 0.0 3.0 + 4 C pz 0.3 0.3 0.2 0.2 0.9 0.3 + 4 C px 3.9 0.6 3.3 0.8 6.6 4.7 + 4 C py 1.8 5.3 0.2 7.6 3.3 5.1 + 5 H s 0.2 1.1 1.9 0.0 0.0 2.2 + 6 H s 0.0 1.8 0.6 0.0 0.0 2.0 + 7 H s 0.1 0.0 0.4 0.7 0.1 1.8 + 8 C s 0.3 1.3 0.2 0.2 0.0 0.4 + 8 C pz 1.5 6.0 2.9 1.2 0.5 0.0 + 8 C px 5.5 3.4 0.5 1.8 0.6 0.2 + 8 C py 7.7 3.1 9.7 0.1 0.6 1.9 + 9 C s 0.0 1.8 1.6 0.3 0.2 0.0 + 9 C pz 1.3 3.6 4.9 0.3 0.3 0.2 + 9 C px 3.6 0.2 1.2 0.0 0.0 0.2 + 9 C py 3.7 6.1 1.9 1.0 0.3 0.0 +10 H s 2.5 0.1 0.9 0.0 0.0 0.1 +11 H s 3.5 2.0 0.2 0.8 0.3 0.0 +12 H s 3.6 0.9 0.0 0.2 0.0 0.0 +13 C s 0.1 0.5 0.1 6.1 1.3 0.1 +13 C pz 0.0 0.6 0.8 0.2 0.3 0.0 +13 C px 0.0 5.9 5.5 7.2 5.9 0.0 +13 C py 0.6 1.7 8.3 14.6 3.3 4.5 +14 H s 0.0 2.6 4.4 0.3 1.0 0.0 +15 C s 0.3 0.1 0.1 7.2 2.4 0.3 +15 C pz 0.0 0.4 0.9 0.3 0.0 0.1 +15 C px 0.4 2.3 8.8 8.2 1.5 1.5 +15 C py 0.0 5.6 1.6 11.1 4.4 0.1 +16 H s 0.0 1.8 5.1 0.6 0.0 0.5 +17 H s 0.1 3.7 3.0 0.1 0.2 0.1 +18 C s 0.7 0.3 0.4 2.7 0.4 2.2 +18 C pz 0.2 0.2 0.0 0.1 0.1 0.8 +18 C px 5.1 0.5 0.4 0.3 2.5 8.1 +18 C py 2.1 11.3 1.8 1.8 10.4 1.4 +19 H s 2.6 1.0 0.0 0.0 0.0 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9983 6.0000 0.0017 3.9796 3.9796 0.0000 + 1 C 6.0627 6.0000 -0.0627 3.9786 3.9786 -0.0000 + 2 C 6.0626 6.0000 -0.0626 3.9772 3.9772 -0.0000 + 3 C 5.9984 6.0000 0.0016 3.9778 3.9778 -0.0000 + 4 C 6.0648 6.0000 -0.0648 3.9781 3.9781 -0.0000 + 5 H 0.9371 1.0000 0.0629 0.9960 0.9960 -0.0000 + 6 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 7 H 0.9367 1.0000 0.0633 0.9960 0.9960 -0.0000 + 8 C 6.0566 6.0000 -0.0566 3.9638 3.9638 0.0000 + 9 C 6.1140 6.0000 -0.1140 3.9629 3.9629 0.0000 + 10 H 0.9433 1.0000 0.0567 0.9968 0.9968 0.0000 + 11 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 12 H 0.9416 1.0000 0.0584 0.9966 0.9966 0.0000 + 13 C 6.0566 6.0000 -0.0566 3.9758 3.9758 0.0000 + 14 H 0.9397 1.0000 0.0603 0.9964 0.9964 0.0000 + 15 C 6.1315 6.0000 -0.1315 3.9748 3.9748 -0.0000 + 16 H 0.9383 1.0000 0.0617 0.9962 0.9962 -0.0000 + 17 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 18 C 6.0626 6.0000 -0.0626 3.9781 3.9781 0.0000 + 19 H 0.9393 1.0000 0.0607 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3878 B( 0-C , 3-C ) : 0.1069 B( 0-C , 13-C ) : 1.0339 +B( 0-C , 18-C ) : 1.3941 B( 1-C , 2-C ) : 1.4617 B( 1-C , 4-C ) : 0.1043 +B( 1-C , 5-H ) : 0.9688 B( 2-C , 3-C ) : 1.3804 B( 2-C , 6-H ) : 0.9707 +B( 2-C , 18-C ) : 0.1068 B( 3-C , 4-C ) : 1.3987 B( 3-C , 8-C ) : 1.0333 +B( 4-C , 7-H ) : 0.9702 B( 4-C , 18-C ) : 1.4496 B( 8-C , 9-C ) : 1.9274 +B( 8-C , 11-H ) : 0.9675 B( 9-C , 10-H ) : 0.9753 B( 9-C , 12-H ) : 0.9765 +B( 13-C , 14-H ) : 0.9680 B( 13-C , 15-C ) : 1.9427 B( 15-C , 16-H ) : 0.9741 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9704 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.376 sec +Sum of individual times .... 7.184 sec ( 97.4%) + +Fock matrix formation .... 7.167 sec ( 97.2%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.759155787725 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.003038526 -0.000680049 0.000720930 + 2 C : 0.002591024 -0.002230866 -0.000547292 + 3 C : -0.006001632 -0.002480989 -0.008830483 + 4 C : 0.006094890 0.005392680 0.019564190 + 5 C : -0.001940218 0.001366146 -0.006447065 + 6 H : -0.003126849 -0.003719100 0.000954570 + 7 H : -0.001443082 -0.000356003 -0.000763381 + 8 H : 0.000312189 -0.000059460 -0.001046394 + 9 C : -0.015768437 -0.068750423 0.084350684 + 10 C : 0.011239290 0.064906266 -0.052916582 + 11 H : 0.016435809 0.005253290 -0.025690785 + 12 H : -0.008280792 -0.005931583 -0.002888057 + 13 H : 0.000442675 0.008083661 -0.006130471 + 14 C : 0.003449923 0.003484676 -0.000792417 + 15 H : 0.000448410 0.000426021 -0.000100782 + 16 C : -0.003844580 -0.004739996 0.000677249 + 17 H : -0.000657353 -0.000354787 0.000110260 + 18 H : -0.000045706 -0.001555814 -0.000082467 + 19 C : 0.003110106 0.001882249 -0.000358531 + 20 H : 0.000022858 0.000064080 0.000216824 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1454262561 +RMS gradient ... 0.0187744489 +MAX gradient ... 0.0843506841 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.888 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.739 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.759155788 Eh +Current gradient norm .... 0.145426256 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.954752576 +Lowest eigenvalues of augmented Hessian: + -0.028653223 0.012006097 0.019947184 0.021275268 0.022764989 +Length of the computed step .... 0.311495652 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.028653 + iter: 1 x= -0.031677 g= 2.324527 f(x)= 0.007030 + iter: 2 x= -0.031974 g= 1.955721 f(x)= 0.000581 + iter: 3 x= -0.031977 g= 1.924129 f(x)= 0.000005 + iter: 4 x= -0.031977 g= 1.923872 f(x)= 0.000000 + iter: 5 x= -0.031977 g= 1.923872 f(x)= 0.000000 +The output lambda is .... -0.031977 (5 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0540059730 RMS(Int)= 0.6625385237 + Iter 1: RMS(Cart)= 0.0016015056 RMS(Int)= 0.0011821801 + Iter 2: RMS(Cart)= 0.0001177938 RMS(Int)= 0.0001098334 + Iter 3: RMS(Cart)= 0.0000149167 RMS(Int)= 0.0000100890 + Iter 4: RMS(Cart)= 0.0000012956 RMS(Int)= 0.0000010436 + Iter 5: RMS(Cart)= 0.0000001110 RMS(Int)= 0.0000000923 + Iter 6: RMS(Cart)= 0.0000000105 RMS(Int)= 0.0000000090 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000649230 RMS(Int)= 0.0001644538 + Iter 1: RMS(Cart)= 0.0000338565 RMS(Int)= 0.0000857611 + Iter 2: RMS(Cart)= 0.0000176558 RMS(Int)= 0.0000447238 + Iter 3: RMS(Cart)= 0.0000092074 RMS(Int)= 0.0000233232 + Iter 4: RMS(Cart)= 0.0000048016 RMS(Int)= 0.0000121629 + Iter 5: RMS(Cart)= 0.0000025040 RMS(Int)= 0.0000063429 + Iter 6: RMS(Cart)= 0.0000013058 RMS(Int)= 0.0000033078 + Iter 7: RMS(Cart)= 0.0000006810 RMS(Int)= 0.0000017250 + Iter 8: RMS(Cart)= 0.0000003551 RMS(Int)= 0.0000008996 + Iter 9: RMS(Cart)= 0.0000001852 RMS(Int)= 0.0000004691 + Iter 10: RMS(Cart)= 0.0000000966 RMS(Int)= 0.0000002446 + Iter 11: RMS(Cart)= 0.0000000504 RMS(Int)= 0.0000001276 + Iter 12: RMS(Cart)= 0.0000000263 RMS(Int)= 0.0000000665 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0131833452 0.0001000000 NO + MAX gradient 0.1184265137 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1875420694 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0992 Max(Angles) 2.04 + Max(Dihed) 7.57 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3959 -0.000890 0.0008 1.3967 + 2. B(C 2,C 1) 1.3843 0.004179 -0.0033 1.3810 + 3. B(C 3,C 2) 1.4067 0.010322 -0.0089 1.3978 + 4. B(C 4,C 3) 1.3954 0.001217 -0.0010 1.3943 + 5. B(H 5,C 1) 1.0867 0.004906 -0.0065 1.0801 + 6. B(H 6,C 2) 1.0841 0.001056 -0.0014 1.0827 + 7. B(H 7,C 4) 1.0828 0.000359 -0.0005 1.0823 + 8. B(C 8,C 3) 1.4977 0.002181 -0.0025 1.4952 + 9. B(C 9,C 8) 1.4013 0.118427 -0.0992 1.3020 + 10. B(H 10,C 9) 1.1165 0.029111 -0.0429 1.0735 + 11. B(H 11,C 8) 1.0896 0.003830 -0.0052 1.0844 + 12. B(H 12,C 9) 1.0913 0.007255 -0.0098 1.0814 + 13. B(C 13,C 0) 1.4989 0.002498 -0.0029 1.4960 + 14. B(H 14,C 13) 1.0850 0.000394 -0.0005 1.0844 + 15. B(C 15,C 13) 1.3183 0.008078 -0.0051 1.3132 + 16. B(H 16,C 15) 1.0812 0.000636 -0.0008 1.0803 + 17. B(H 17,C 15) 1.0827 0.001443 -0.0019 1.0808 + 18. B(C 18,C 0) 1.3994 0.005624 -0.0046 1.3948 + 19. B(C 18,C 4) 1.3849 0.002679 -0.0021 1.3828 + 20. B(H 19,C 18) 1.0826 -0.000059 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.32 0.000888 -0.13 119.18 + 22. A(C 1,C 0,C 18) 117.88 0.000309 -0.01 117.88 + 23. A(C 1,C 0,C 13) 122.79 -0.001207 0.14 122.94 + 24. A(C 0,C 1,C 2) 120.64 -0.001270 0.18 120.82 + 25. A(C 0,C 1,H 5) 120.05 0.000128 -0.01 120.04 + 26. A(C 2,C 1,H 5) 119.30 0.001139 -0.16 119.14 + 27. A(C 1,C 2,H 6) 119.12 -0.001604 0.23 119.34 + 28. A(C 1,C 2,C 3) 121.51 0.001641 -0.22 121.29 + 29. A(C 3,C 2,H 6) 119.37 -0.000043 -0.00 119.36 + 30. A(C 2,C 3,C 8) 118.81 -0.000926 0.32 119.12 + 31. A(C 4,C 3,C 8) 122.62 0.002459 -0.14 122.48 + 32. A(C 2,C 3,C 4) 117.43 -0.002585 0.38 117.80 + 33. A(C 3,C 4,H 7) 119.82 0.000516 -0.08 119.73 + 34. A(H 7,C 4,C 18) 119.32 -0.000504 0.07 119.39 + 35. A(C 3,C 4,C 18) 120.85 -0.000017 0.02 120.87 + 36. A(C 3,C 8,C 9) 124.45 0.000779 0.16 124.61 + 37. A(C 3,C 8,H 11) 114.26 -0.005586 1.32 115.59 + 38. A(C 9,C 8,H 11) 118.70 0.002377 -0.18 118.52 + 39. A(H 10,C 9,H 12) 112.42 -0.012019 2.04 114.45 + 40. A(C 8,C 9,H 10) 125.54 0.009510 -1.55 123.99 + 41. A(C 8,C 9,H 12) 122.04 0.002503 -0.48 121.56 + 42. A(C 0,C 13,H 14) 114.00 -0.000868 0.13 114.12 + 43. A(C 0,C 13,C 15) 127.00 0.000736 -0.10 126.90 + 44. A(H 14,C 13,C 15) 119.01 0.000132 -0.03 118.98 + 45. A(C 13,C 15,H 16) 123.18 0.000150 -0.03 123.15 + 46. A(C 13,C 15,H 17) 121.40 0.000528 -0.08 121.32 + 47. A(H 16,C 15,H 17) 115.42 -0.000677 0.11 115.53 + 48. A(C 0,C 18,C 4) 121.47 0.001660 -0.18 121.28 + 49. A(C 0,C 18,H 19) 119.18 -0.000775 0.08 119.26 + 50. A(C 4,C 18,H 19) 119.35 -0.000890 0.10 119.46 + 51. D(C 2,C 1,C 0,C 13) 179.97 0.000133 -0.13 179.84 + 52. D(C 2,C 1,C 0,C 18) -0.95 -0.000497 0.29 -0.66 + 53. D(H 5,C 1,C 0,C 13) -0.71 -0.000149 0.03 -0.68 + 54. D(H 5,C 1,C 0,C 18) 178.37 -0.000779 0.45 178.82 + 55. D(C 3,C 2,C 1,H 5) 178.63 -0.001108 0.74 179.36 + 56. D(C 3,C 2,C 1,C 0) -2.05 -0.001394 0.89 -1.15 + 57. D(H 6,C 2,C 1,H 5) -0.68 -0.000650 0.51 -0.17 + 58. D(H 6,C 2,C 1,C 0) 178.65 -0.000936 0.66 179.31 + 59. D(C 4,C 3,C 2,H 6) -175.60 0.002690 -1.74 -177.34 + 60. D(C 4,C 3,C 2,C 1) 5.09 0.003159 -1.97 3.13 + 61. D(C 8,C 3,C 2,H 6) -7.50 -0.002401 1.08 -6.42 + 62. D(C 8,C 3,C 2,C 1) 173.19 -0.001931 0.85 174.04 + 63. D(H 7,C 4,C 3,C 2) 175.93 -0.002724 1.73 177.65 + 64. D(H 7,C 4,C 3,C 8) 8.31 0.003039 -1.26 7.05 + 65. D(C 18,C 4,C 3,C 2) -5.25 -0.003025 1.90 -3.35 + 66. D(C 18,C 4,C 3,C 8) -172.86 0.002738 -1.09 -173.95 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.008751 0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 36.54 0.002724 3.04 39.58 + 69. D(H 11,C 8,C 3,C 2) 30.53 0.000621 4.54 35.06 + 70. D(H 11,C 8,C 3,C 4) -162.02 -0.005406 7.57 -154.45 + 71. D(H 10,C 9,C 8,C 3) -9.30 -0.002788 0.34 -8.96 + 72. D(H 10,C 9,C 8,H 11) -169.98 0.007040 -4.64 -174.61 + 73. D(H 12,C 9,C 8,C 3) 170.55 -0.005732 3.32 173.86 + 74. D(H 12,C 9,C 8,H 11) 9.87 0.004095 -1.66 8.21 + 75. D(H 14,C 13,C 0,C 1) 179.18 -0.000285 0.16 179.34 + 76. D(H 14,C 13,C 0,C 18) 0.11 0.000359 -0.26 -0.16 + 77. D(C 15,C 13,C 0,C 1) -0.85 -0.000264 0.14 -0.70 + 78. D(C 15,C 13,C 0,C 18) -179.91 0.000380 -0.28 -180.20 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000028 -0.02 -0.03 + 80. D(H 16,C 15,C 13,H 14) 179.97 0.000050 -0.04 179.93 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000012 -0.01 179.99 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000034 -0.03 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.77 0.000549 -0.34 0.43 + 84. D(H 19,C 18,C 4,C 3) -178.26 0.001021 -0.60 -178.86 + 85. D(H 19,C 18,C 0,C 1) -178.54 0.001001 -0.55 -179.10 + 86. D(H 19,C 18,C 0,C 13) 0.57 0.000374 -0.15 0.42 + 87. D(C 0,C 18,C 4,C 3) 2.43 0.001473 -0.81 1.61 + 88. D(C 4,C 18,C 0,C 13) 179.89 -0.000078 0.07 179.95 + 89. D(C 0,C 18,C 4,H 7) -178.74 0.001186 -0.65 -179.38 + 90. D(H 19,C 18,C 4,H 7) 0.57 0.000733 -0.43 0.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.376303 -1.347581 -0.030716 + C -0.906592 -0.933838 0.334882 + C -1.194414 0.405086 0.512713 + C -0.210778 1.385956 0.357151 + C 1.058157 0.975129 -0.049329 + H -1.690828 -1.663388 0.474029 + H -2.199852 0.700008 0.785233 + H 1.833065 1.712037 -0.216467 + C -0.603067 2.826990 0.428612 + C -0.259306 3.730085 -0.444022 + H 0.453649 3.564644 -1.229405 + H -1.396808 3.061179 1.129381 + H -0.649937 4.737502 -0.399358 + C 0.741029 -2.784324 -0.232376 + H 1.773043 -2.942674 -0.525441 + C -0.046938 -3.825248 -0.090373 + H -1.084514 -3.745493 0.199793 + H 0.313300 -4.829986 -0.260327 + C 1.348109 -0.365727 -0.222879 + H 2.346379 -0.660358 -0.521101 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.711109 -2.546559 -0.058045 + 1 C 6.0000 0 12.011 -1.713210 -1.764698 0.632836 + 2 C 6.0000 0 12.011 -2.257116 0.765502 0.968886 + 3 C 6.0000 0 12.011 -0.398312 2.619078 0.674918 + 4 C 6.0000 0 12.011 1.999626 1.842727 -0.093217 + 5 H 1.0000 0 1.008 -3.195201 -3.143347 0.895784 + 6 H 1.0000 0 1.008 -4.157118 1.322823 1.483874 + 7 H 1.0000 0 1.008 3.463991 3.235282 -0.409063 + 8 C 6.0000 0 12.011 -1.139631 5.342237 0.809959 + 9 C 6.0000 0 12.011 -0.490017 7.048839 -0.839080 + 10 H 1.0000 0 1.008 0.857272 6.736200 -2.323239 + 11 H 1.0000 0 1.008 -2.639585 5.784791 2.134221 + 12 H 1.0000 0 1.008 -1.228203 8.952581 -0.754678 + 13 C 6.0000 0 12.011 1.400342 -5.261610 -0.439127 + 14 H 1.0000 0 1.008 3.350565 -5.560847 -0.992940 + 15 C 6.0000 0 12.011 -0.088700 -7.228670 -0.170780 + 16 H 1.0000 0 1.008 -2.049434 -7.077956 0.377554 + 17 H 1.0000 0 1.008 0.592052 -9.127351 -0.491947 + 18 C 6.0000 0 12.011 2.547557 -0.691124 -0.421179 + 19 H 1.0000 0 1.008 4.434014 -1.247896 -0.984737 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396661495588 0.00000000 0.00000000 + C 2 1 0 1.381007783896 120.82084604 0.00000000 + C 3 2 1 1.397800924928 121.28846305 358.84492145 + C 4 3 2 1.394345429440 117.78136707 3.12647115 + H 2 1 3 1.080106949245 120.03707900 179.47913465 + H 3 2 1 1.082659392731 119.34494614 179.31131147 + H 5 4 3 1.082336351469 119.73419965 177.65666202 + C 4 3 2 1.495184233352 119.10169948 174.05030558 + C 9 4 3 1.302014383245 124.55447443 229.09090528 + H 10 9 4 1.073546711635 123.97055829 351.02538177 + H 9 4 3 1.084411268372 115.53525572 35.09105683 + H 10 9 4 1.081423431931 121.54017424 173.84804445 + C 1 2 3 1.495968796911 122.93876441 179.83702712 + H 14 1 2 1.084441898899 114.12239583 179.33579034 + C 14 1 2 1.313232181431 126.89827888 359.29519463 + H 16 14 1 1.080333227891 123.14778433 359.97455810 + H 16 14 1 1.080812646888 121.32280039 179.99218980 + C 5 4 3 1.382782402773 120.87191251 356.65473822 + H 19 5 4 1.082721597814 119.45709718 181.14526887 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639307728454 0.00000000 0.00000000 + C 2 1 0 2.609726500377 120.82084604 0.00000000 + C 3 2 1 2.641460937856 121.28846305 358.84492145 + C 4 3 2 2.634930997726 117.78136707 3.12647115 + H 2 1 3 2.041106329418 120.03707900 179.47913465 + H 3 2 1 2.045929748579 119.34494614 179.31131147 + H 5 4 3 2.045319289064 119.73419965 177.65666202 + C 4 3 2 2.825488720792 119.10169948 174.05030558 + C 9 4 3 2.460450606759 124.55447443 229.09090528 + H 10 9 4 2.028709276962 123.97055829 351.02538177 + H 9 4 3 2.049240313761 115.53525572 35.09105683 + H 10 9 4 2.043594121155 121.54017424 173.84804445 + C 1 2 3 2.826971331053 122.93876441 179.83702712 + H 14 1 2 2.049298197068 114.12239583 179.33579034 + C 14 1 2 2.481649173156 126.89827888 359.29519463 + H 16 14 1 2.041533934089 123.14778433 359.97455810 + H 16 14 1 2.042439904697 121.32280039 179.99218980 + C 5 4 3 2.613080044047 120.87191251 356.65473822 + H 19 5 4 2.046047299151 119.45709718 181.14526887 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7700002705 0.000000000000 0.00684228 0.00038180 0.0193672 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77066333 -0.0006630573 0.002411 0.002411 0.022965 0.001220 + *** Restarting incremental Fock matrix formation *** + 2 -379.77287941 -0.0022160801 0.003105 0.004045 0.011035 0.000507 + 3 -379.77321019 -0.0003307870 0.001423 0.003152 0.007612 0.000333 + 4 -379.77327623 -0.0000660340 0.000156 0.000230 0.001006 0.000044 + 5 -379.77327734 -0.0000011065 0.000100 0.000096 0.000394 0.000017 + 6 -379.77327760 -0.0000002679 0.000016 0.000024 0.000117 0.000005 + 7 -379.77327762 -0.0000000141 0.000006 0.000010 0.000031 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77327762 Eh -10334.15626 eV + Last Energy change ... -1.3263e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0095e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773277618606 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000703901 -0.000232796 -0.000242977 + 2 C : -0.001832378 -0.000340001 0.000598943 + 3 C : -0.001911539 -0.001113593 -0.007021976 + 4 C : 0.000059086 0.006488751 0.012307995 + 5 C : -0.000666195 -0.002132998 -0.004588588 + 6 H : 0.000895387 0.000754148 -0.000018776 + 7 H : -0.000118844 -0.000248837 -0.000426954 + 8 H : 0.000144070 -0.000352711 -0.000368537 + 9 C : 0.018627258 0.012754660 -0.001664747 + 10 C : -0.008145552 -0.021028349 0.002527958 + 11 H : -0.005071788 0.004575869 0.004751849 + 12 H : -0.004024413 -0.000157441 -0.005531343 + 13 H : 0.001491651 0.000230874 -0.000515504 + 14 C : -0.000461736 -0.000206943 0.000144157 + 15 H : 0.000034092 0.000085967 0.000018732 + 16 C : 0.000469018 0.000282632 -0.000147072 + 17 H : 0.000054253 -0.000124639 -0.000026964 + 18 H : -0.000222969 0.000222802 0.000075849 + 19 C : -0.000111042 0.000636857 0.000135058 + 20 H : 0.000087743 -0.000094250 -0.000007104 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0377801767 +RMS gradient ... 0.0048773998 +MAX gradient ... 0.0210283492 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.905 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.755 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773277619 Eh +Current gradient norm .... 0.037780177 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.942867834 +Lowest eigenvalues of augmented Hessian: + -0.003385774 0.012006140 0.020158474 0.021298127 0.022800456 +Length of the computed step .... 0.353354930 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003386 + iter: 1 x= -0.006374 g= 11.665173 f(x)= 0.034860 + iter: 2 x= -0.007164 g= 7.851307 f(x)= 0.006199 + iter: 3 x= -0.007205 g= 7.129822 f(x)= 0.000291 + iter: 4 x= -0.007205 g= 7.094985 f(x)= 0.000001 + iter: 5 x= -0.007205 g= 7.094899 f(x)= 0.000000 + iter: 6 x= -0.007205 g= 7.094899 f(x)= 0.000000 +The output lambda is .... -0.007205 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0513165068 RMS(Int)= 0.9362195723 + Iter 1: RMS(Cart)= 0.0029885141 RMS(Int)= 0.0023842884 + Iter 2: RMS(Cart)= 0.0003462675 RMS(Int)= 0.0003310301 + Iter 3: RMS(Cart)= 0.0000579458 RMS(Int)= 0.0000437147 + Iter 4: RMS(Cart)= 0.0000068018 RMS(Int)= 0.0000070126 + Iter 5: RMS(Cart)= 0.0000011673 RMS(Int)= 0.0000008865 + Iter 6: RMS(Cart)= 0.0000001396 RMS(Int)= 0.0000001422 + Iter 7: RMS(Cart)= 0.0000000233 RMS(Int)= 0.0000000182 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000942267 RMS(Int)= 0.0002661389 + Iter 1: RMS(Cart)= 0.0000517123 RMS(Int)= 0.0001460599 + Iter 2: RMS(Cart)= 0.0000283803 RMS(Int)= 0.0000801596 + Iter 3: RMS(Cart)= 0.0000155755 RMS(Int)= 0.0000439927 + Iter 4: RMS(Cart)= 0.0000085480 RMS(Int)= 0.0000241439 + Iter 5: RMS(Cart)= 0.0000046913 RMS(Int)= 0.0000132505 + Iter 6: RMS(Cart)= 0.0000025747 RMS(Int)= 0.0000072721 + Iter 7: RMS(Cart)= 0.0000014130 RMS(Int)= 0.0000039910 + Iter 8: RMS(Cart)= 0.0000007755 RMS(Int)= 0.0000021903 + Iter 9: RMS(Cart)= 0.0000004256 RMS(Int)= 0.0000012021 + Iter 10: RMS(Cart)= 0.0000002336 RMS(Int)= 0.0000006597 + Iter 11: RMS(Cart)= 0.0000001282 RMS(Int)= 0.0000003621 + Iter 12: RMS(Cart)= 0.0000000704 RMS(Int)= 0.0000001987 + Iter 13: RMS(Cart)= 0.0000000386 RMS(Int)= 0.0000001091 + Iter 14: RMS(Cart)= 0.0000000212 RMS(Int)= 0.0000000599 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0141218309 0.0000050000 NO + RMS gradient 0.0024558867 0.0001000000 NO + MAX gradient 0.0188809696 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1962540249 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0115 Max(Angles) 0.92 + Max(Dihed) 11.24 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3967 0.000356 -0.0001 1.3965 + 2. B(C 2,C 1) 1.3810 -0.000558 0.0003 1.3813 + 3. B(C 3,C 2) 1.3978 0.001751 -0.0018 1.3960 + 4. B(C 4,C 3) 1.3943 0.001697 -0.0015 1.3929 + 5. B(H 5,C 1) 1.0801 -0.001162 0.0013 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000065 0.0000 1.0827 + 7. B(H 7,C 4) 1.0823 -0.000080 0.0001 1.0824 + 8. B(C 8,C 3) 1.4952 -0.004269 0.0047 1.4999 + 9. B(C 9,C 8) 1.3020 -0.018881 0.0115 1.3136 + 10. B(H 10,C 9) 1.0735 -0.007550 0.0092 1.0828 + 11. B(H 11,C 8) 1.0844 -0.000663 0.0007 1.0851 + 12. B(H 12,C 9) 1.0814 -0.000345 0.0001 1.0815 + 13. B(C 13,C 0) 1.4960 -0.000289 0.0002 1.4962 + 14. B(H 14,C 13) 1.0844 0.000015 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3132 -0.000493 0.0001 1.3134 + 16. B(H 16,C 15) 1.0803 -0.000069 0.0001 1.0804 + 17. B(H 17,C 15) 1.0808 -0.000293 0.0003 1.0811 + 18. B(C 18,C 0) 1.3948 -0.000208 0.0001 1.3949 + 19. B(C 18,C 4) 1.3828 -0.000544 0.0003 1.3831 + 20. B(H 19,C 18) 1.0827 0.000109 -0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.19 -0.000045 -0.02 119.17 + 22. A(C 1,C 0,C 18) 117.87 0.000067 0.03 117.90 + 23. A(C 1,C 0,C 13) 122.94 -0.000025 -0.01 122.93 + 24. A(C 0,C 1,C 2) 120.82 -0.000085 0.04 120.86 + 25. A(C 0,C 1,H 5) 120.04 0.000010 -0.01 120.03 + 26. A(C 2,C 1,H 5) 119.14 0.000073 -0.02 119.12 + 27. A(C 1,C 2,H 6) 119.34 -0.000628 0.10 119.45 + 28. A(C 1,C 2,C 3) 121.29 0.000693 -0.11 121.17 + 29. A(C 3,C 2,H 6) 119.36 -0.000067 0.01 119.38 + 30. A(C 2,C 3,C 8) 119.10 -0.001814 0.50 119.60 + 31. A(C 4,C 3,C 8) 122.46 0.002766 -0.11 122.35 + 32. A(C 2,C 3,C 4) 117.78 -0.001524 0.32 118.11 + 33. A(C 3,C 4,H 7) 119.73 0.000199 -0.03 119.71 + 34. A(H 7,C 4,C 18) 119.39 -0.000679 0.11 119.49 + 35. A(C 3,C 4,C 18) 120.87 0.000477 -0.08 120.80 + 36. A(C 3,C 8,C 9) 124.55 -0.001156 0.69 125.25 + 37. A(C 3,C 8,H 11) 115.54 0.001867 0.47 116.01 + 38. A(C 9,C 8,H 11) 118.46 -0.002239 0.92 119.38 + 39. A(H 10,C 9,H 12) 114.44 -0.003217 0.61 115.04 + 40. A(C 8,C 9,H 10) 123.97 0.003803 -0.65 123.32 + 41. A(C 8,C 9,H 12) 121.54 -0.000625 0.04 121.58 + 42. A(C 0,C 13,H 14) 114.12 -0.000129 0.02 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000072 -0.01 126.89 + 44. A(H 14,C 13,C 15) 118.98 0.000057 -0.01 118.97 + 45. A(C 13,C 15,H 16) 123.15 0.000070 -0.01 123.14 + 46. A(C 13,C 15,H 17) 121.32 0.000106 -0.02 121.30 + 47. A(H 16,C 15,H 17) 115.53 -0.000176 0.03 115.56 + 48. A(C 0,C 18,C 4) 121.28 0.000266 -0.02 121.26 + 49. A(C 0,C 18,H 19) 119.26 -0.000206 0.02 119.28 + 50. A(C 4,C 18,H 19) 119.46 -0.000062 0.00 119.46 + 51. D(C 2,C 1,C 0,C 13) 179.84 0.000032 -0.10 179.74 + 52. D(C 2,C 1,C 0,C 18) -0.66 -0.000379 0.41 -0.26 + 53. D(H 5,C 1,C 0,C 13) -0.68 -0.000186 0.13 -0.55 + 54. D(H 5,C 1,C 0,C 18) 178.82 -0.000597 0.64 179.45 + 55. D(C 3,C 2,C 1,H 5) 179.36 -0.000679 0.73 180.09 + 56. D(C 3,C 2,C 1,C 0) -1.16 -0.000895 0.96 -0.20 + 57. D(H 6,C 2,C 1,H 5) -0.17 -0.000362 0.45 0.27 + 58. D(H 6,C 2,C 1,C 0) 179.31 -0.000578 0.68 179.99 + 59. D(C 4,C 3,C 2,H 6) -177.34 0.001731 -1.91 -179.25 + 60. D(C 4,C 3,C 2,C 1) 3.13 0.002051 -2.19 0.94 + 61. D(C 8,C 3,C 2,H 6) -6.42 -0.001917 1.70 -4.71 + 62. D(C 8,C 3,C 2,C 1) 174.05 -0.001597 1.42 175.47 + 63. D(H 7,C 4,C 3,C 2) 177.66 -0.001830 1.89 179.54 + 64. D(H 7,C 4,C 3,C 8) 7.06 0.002409 -1.95 5.11 + 65. D(C 18,C 4,C 3,C 2) -3.35 -0.002043 2.11 -1.23 + 66. D(C 18,C 4,C 3,C 8) -173.94 0.002197 -1.73 -175.67 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.007441 0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 39.57 0.003182 3.87 43.44 + 69. D(H 11,C 8,C 3,C 2) 35.09 -0.000092 7.38 42.47 + 70. D(H 11,C 8,C 3,C 4) -154.43 -0.004352 11.24 -143.18 + 71. D(H 10,C 9,C 8,C 3) -8.97 -0.003985 4.17 -4.80 + 72. D(H 10,C 9,C 8,H 11) -174.60 0.003220 -3.43 -178.03 + 73. D(H 12,C 9,C 8,C 3) 173.85 -0.002876 2.72 176.57 + 74. D(H 12,C 9,C 8,H 11) 8.22 0.004329 -4.88 3.34 + 75. D(H 14,C 13,C 0,C 1) 179.34 -0.000181 0.17 179.50 + 76. D(H 14,C 13,C 0,C 18) -0.16 0.000234 -0.35 -0.50 + 77. D(C 15,C 13,C 0,C 1) -0.70 -0.000171 0.15 -0.55 + 78. D(C 15,C 13,C 0,C 18) 179.80 0.000245 -0.36 179.44 + 79. D(H 16,C 15,C 13,C 0) -0.03 -0.000003 0.00 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.93 0.000008 -0.01 179.92 + 81. D(H 17,C 15,C 13,C 0) 179.99 -0.000007 0.01 180.00 + 82. D(H 17,C 15,C 13,H 14) -0.05 0.000005 -0.01 -0.06 + 83. D(C 4,C 18,C 0,C 1) 0.43 0.000375 -0.47 -0.04 + 84. D(H 19,C 18,C 4,C 3) -178.85 0.000600 -0.59 -179.45 + 85. D(H 19,C 18,C 0,C 1) -179.09 0.000676 -0.72 -179.81 + 86. D(H 19,C 18,C 0,C 13) 0.43 0.000281 -0.23 0.20 + 87. D(C 0,C 18,C 4,C 3) 1.62 0.000903 -0.84 0.78 + 88. D(C 4,C 18,C 0,C 13) 179.95 -0.000020 0.02 179.97 + 89. D(C 0,C 18,C 4,H 7) -179.38 0.000700 -0.62 -180.00 + 90. D(H 19,C 18,C 4,H 7) 0.15 0.000398 -0.37 -0.22 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.374773 -1.352133 -0.033862 + C -0.912472 -0.939650 0.316820 + C -1.205145 0.399398 0.487994 + C -0.226046 1.380322 0.320592 + C 1.054427 0.971278 -0.044621 + H -1.696827 -1.671397 0.453497 + H -2.210925 0.693847 0.759886 + H 1.832613 1.709676 -0.188949 + C -0.606891 2.827908 0.415854 + C -0.278199 3.751220 -0.458727 + H 0.370982 3.564964 -1.305065 + H -1.288972 3.082906 1.220324 + H -0.628206 4.770261 -0.365434 + C 0.744618 -2.789178 -0.225429 + H 1.780502 -2.947210 -0.504537 + C -0.043543 -3.830898 -0.089338 + H -1.084874 -3.751435 0.187355 + H 0.320837 -4.835865 -0.250823 + C 1.349273 -0.369875 -0.210129 + H 2.354074 -0.664138 -0.485407 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.708217 -2.555162 -0.063990 + 1 C 6.0000 0 12.011 -1.724322 -1.775681 0.598703 + 2 C 6.0000 0 12.011 -2.277394 0.754752 0.922176 + 3 C 6.0000 0 12.011 -0.427164 2.608430 0.605830 + 4 C 6.0000 0 12.011 1.992579 1.835449 -0.084321 + 5 H 1.0000 0 1.008 -3.206538 -3.158483 0.856985 + 6 H 1.0000 0 1.008 -4.178043 1.311181 1.435977 + 7 H 1.0000 0 1.008 3.463137 3.230820 -0.357061 + 8 C 6.0000 0 12.011 -1.146858 5.343971 0.785850 + 9 C 6.0000 0 12.011 -0.525720 7.088779 -0.866869 + 10 H 1.0000 0 1.008 0.701054 6.736806 -2.466216 + 11 H 1.0000 0 1.008 -2.435804 5.825849 2.306078 + 12 H 1.0000 0 1.008 -1.187136 9.014487 -0.690569 + 13 C 6.0000 0 12.011 1.407124 -5.270782 -0.425998 + 14 H 1.0000 0 1.008 3.364662 -5.569420 -0.953437 + 15 C 6.0000 0 12.011 -0.082285 -7.239348 -0.168824 + 16 H 1.0000 0 1.008 -2.050114 -7.089185 0.354049 + 17 H 1.0000 0 1.008 0.606294 -9.138461 -0.473987 + 18 C 6.0000 0 12.011 2.549756 -0.698963 -0.397087 + 19 H 1.0000 0 1.008 4.448555 -1.255039 -0.917287 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396466627281 0.00000000 0.00000000 + C 2 1 0 1.381306142879 120.84844073 0.00000000 + C 3 2 1 1.396020136873 121.17796323 359.80205267 + C 4 3 2 1.392949288133 118.02266524 0.93537908 + H 2 1 3 1.081363451815 120.03106931 179.71476840 + H 3 2 1 1.082690815104 119.44519298 179.99604639 + H 5 4 3 1.082421533143 119.70378430 179.54651389 + C 4 3 2 1.499874529859 119.50238541 175.50565883 + C 9 4 3 1.313558534504 124.93023122 229.09090566 + H 10 9 4 1.082781151400 123.33499189 355.19199208 + H 9 4 3 1.085094681012 115.69033015 42.51342504 + H 10 9 4 1.081504754891 121.59389154 176.56341669 + C 1 2 3 1.496188385384 122.93662165 179.73448128 + H 14 1 2 1.084404055448 114.14562679 179.50226422 + C 14 1 2 1.313354487281 126.88499461 359.44502156 + H 16 14 1 1.080389691524 123.13522781 0.00000000 + H 16 14 1 1.081115266473 121.30324112 180.00041416 + C 5 4 3 1.383119298089 120.80238588 358.77126791 + H 19 5 4 1.082586737339 119.46240389 180.56093145 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638939480722 0.00000000 0.00000000 + C 2 1 0 2.610290317144 120.84844073 0.00000000 + C 3 2 1 2.638095736129 121.17796323 359.80205267 + C 4 3 2 2.632292673012 118.02266524 0.93537908 + H 2 1 3 2.043480775162 120.03106931 179.71476840 + H 3 2 1 2.045989128259 119.44519298 179.99604639 + H 5 4 3 2.045480259100 119.70378430 179.54651389 + C 4 3 2 2.834352096678 119.50238541 175.50565883 + C 9 4 3 2.482265891088 124.93023122 229.09090566 + H 10 9 4 2.046159839119 123.33499189 355.19199208 + H 9 4 3 2.050531776487 115.69033015 42.51342504 + H 10 9 4 2.043747799278 121.59389154 176.56341669 + C 1 2 3 2.827386293130 122.93662165 179.73448128 + H 14 1 2 2.049226683311 114.14562679 179.50226422 + C 14 1 2 2.481880297717 126.88499461 359.44502156 + H 16 14 1 2.041640634892 123.13522781 0.00000000 + H 16 14 1 2.043011772835 121.30324112 180.00041416 + C 5 4 3 2.613716683929 120.80238588 358.77126791 + H 19 5 4 2.045792449787 119.46240389 180.56093145 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7706377984 0.000000000000 0.00836947 0.00038562 0.0244416 0.7000 + 1 -379.7714400791 -0.000802280686 0.00848222 0.00038540 0.0209676 0.7000 + ***Turning on DIIS*** + 2 -379.7721708533 -0.000730774216 0.02445729 0.00109922 0.0175006 0.0000 + 3 -379.7758717194 -0.003700866087 0.01366151 0.00059541 0.0076129 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77537103 0.0005006852 0.002222 0.002222 0.004494 0.000195 + *** Restarting incremental Fock matrix formation *** + 5 -379.77500654 0.0003644947 0.000512 0.000666 0.001030 0.000056 + 6 -379.77501134 -0.0000048032 0.000234 0.000565 0.000877 0.000047 + 7 -379.77501263 -0.0000012840 0.000016 0.000024 0.000062 0.000003 + 8 -379.77501263 -0.0000000069 0.000009 0.000012 0.000027 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77501264 Eh -10334.20347 eV + Last Energy change ... -2.1234e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.3421e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775012635798 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000253547 -0.000291809 -0.000218053 + 2 C : -0.000576444 0.000367608 -0.000063603 + 3 C : -0.000610559 -0.000365945 -0.004444415 + 4 C : 0.000428752 0.001880972 0.007731612 + 5 C : -0.000563072 -0.001726277 -0.001495701 + 6 H : -0.000006436 0.000018060 -0.000074968 + 7 H : 0.000058262 -0.000113613 0.000241445 + 8 H : 0.000313562 -0.000310827 0.000333007 + 9 C : 0.004728150 -0.001969615 0.003682900 + 10 C : -0.004908652 -0.001273707 -0.002818002 + 11 H : 0.001015312 0.002282279 -0.001117397 + 12 H : -0.000576463 0.000585652 -0.000923586 + 13 H : 0.000529295 0.000085572 -0.000724775 + 14 C : -0.000177940 -0.000091999 0.000178908 + 15 H : -0.000004000 0.000033315 0.000031016 + 16 C : 0.000232919 0.000303411 -0.000063256 + 17 H : 0.000004316 -0.000056104 0.000015093 + 18 H : -0.000072958 -0.000019580 0.000004728 + 19 C : -0.000013151 0.000673340 -0.000199231 + 20 H : -0.000054442 -0.000010734 -0.000075723 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0132049312 +RMS gradient ... 0.0017047493 +MAX gradient ... 0.0077316124 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775012636 Eh +Current gradient norm .... 0.013204931 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989329294 +Lowest eigenvalues of augmented Hessian: + -0.000454441 0.012006011 0.016715977 0.021239861 0.023394671 +Length of the computed step .... 0.147268225 +The final length of the internal step .... 0.147268225 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0155234339 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0309160347 RMS(Int)= 1.1467121166 + Iter 1: RMS(Cart)= 0.0009299296 RMS(Int)= 0.0006513322 + Iter 2: RMS(Cart)= 0.0000526660 RMS(Int)= 0.0000322600 + Iter 3: RMS(Cart)= 0.0000035340 RMS(Int)= 0.0000028309 + Iter 4: RMS(Cart)= 0.0000002366 RMS(Int)= 0.0000001685 + Iter 5: RMS(Cart)= 0.0000000171 RMS(Int)= 0.0000000139 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000563114 RMS(Int)= 0.0001605224 + Iter 1: RMS(Cart)= 0.0000309222 RMS(Int)= 0.0000881473 + Iter 2: RMS(Cart)= 0.0000169802 RMS(Int)= 0.0000484040 + Iter 3: RMS(Cart)= 0.0000093243 RMS(Int)= 0.0000265799 + Iter 4: RMS(Cart)= 0.0000051202 RMS(Int)= 0.0000145957 + Iter 5: RMS(Cart)= 0.0000028116 RMS(Int)= 0.0000080149 + Iter 6: RMS(Cart)= 0.0000015439 RMS(Int)= 0.0000044012 + Iter 7: RMS(Cart)= 0.0000008478 RMS(Int)= 0.0000024168 + Iter 8: RMS(Cart)= 0.0000004656 RMS(Int)= 0.0000013271 + Iter 9: RMS(Cart)= 0.0000002557 RMS(Int)= 0.0000007288 + Iter 10: RMS(Cart)= 0.0000001404 RMS(Int)= 0.0000004002 + Iter 11: RMS(Cart)= 0.0000000771 RMS(Int)= 0.0000002197 + Iter 12: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000001207 + Iter 13: RMS(Cart)= 0.0000000232 RMS(Int)= 0.0000000663 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0017350172 0.0000050000 NO + RMS gradient 0.0006907698 0.0001000000 NO + MAX gradient 0.0030300807 0.0003000000 NO + RMS step 0.0155234339 0.0020000000 NO + MAX step 0.0864768577 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0025 Max(Angles) 0.66 + Max(Dihed) 4.95 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 0.000068 -0.0000 1.3965 + 2. B(C 2,C 1) 1.3813 -0.000394 0.0004 1.3817 + 3. B(C 3,C 2) 1.3960 0.000362 -0.0008 1.3952 + 4. B(C 4,C 3) 1.3929 0.000688 -0.0010 1.3919 + 5. B(H 5,C 1) 1.0814 -0.000017 0.0002 1.0815 + 6. B(H 6,C 2) 1.0827 -0.000024 0.0000 1.0827 + 7. B(H 7,C 4) 1.0824 -0.000031 0.0001 1.0825 + 8. B(C 8,C 3) 1.4999 -0.000600 0.0015 1.5014 + 9. B(C 9,C 8) 1.3136 0.003030 -0.0025 1.3110 + 10. B(H 10,C 9) 1.0828 0.001090 -0.0012 1.0816 + 11. B(H 11,C 8) 1.0851 -0.000185 0.0004 1.0855 + 12. B(H 12,C 9) 1.0815 -0.000153 0.0002 1.0817 + 13. B(C 13,C 0) 1.4962 -0.000188 0.0003 1.4965 + 14. B(H 14,C 13) 1.0844 -0.000017 0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 -0.000284 0.0002 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000004 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000007 0.0000 1.0812 + 18. B(C 18,C 0) 1.3948 -0.000106 0.0002 1.3950 + 19. B(C 18,C 4) 1.3831 -0.000535 0.0006 1.3837 + 20. B(H 19,C 18) 1.0826 -0.000028 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.18 0.000076 -0.02 119.15 + 22. A(C 1,C 0,C 18) 117.89 -0.000154 0.04 117.93 + 23. A(C 1,C 0,C 13) 122.94 0.000077 -0.02 122.92 + 24. A(C 0,C 1,C 2) 120.85 -0.000046 0.01 120.86 + 25. A(C 0,C 1,H 5) 120.03 0.000023 -0.01 120.03 + 26. A(C 2,C 1,H 5) 119.12 0.000023 -0.01 119.11 + 27. A(C 1,C 2,H 6) 119.45 -0.000391 0.10 119.54 + 28. A(C 1,C 2,C 3) 121.18 0.000595 -0.15 121.03 + 29. A(C 3,C 2,H 6) 119.38 -0.000204 0.05 119.43 + 30. A(C 2,C 3,C 8) 119.50 -0.001531 0.47 119.97 + 31. A(C 4,C 3,C 8) 122.24 0.002321 -0.28 121.96 + 32. A(C 2,C 3,C 4) 118.02 -0.000983 0.24 118.26 + 33. A(C 3,C 4,H 7) 119.70 0.000134 -0.02 119.68 + 34. A(H 7,C 4,C 18) 119.49 -0.000585 0.14 119.63 + 35. A(C 3,C 4,C 18) 120.80 0.000450 -0.11 120.69 + 36. A(C 3,C 8,C 9) 124.93 0.001224 -0.15 124.78 + 37. A(C 3,C 8,H 11) 115.69 0.000231 0.02 115.71 + 38. A(C 9,C 8,H 11) 119.06 -0.001724 0.41 119.47 + 39. A(H 10,C 9,H 12) 115.06 -0.002244 0.60 115.66 + 40. A(C 8,C 9,H 10) 123.33 0.002663 -0.66 122.68 + 41. A(C 8,C 9,H 12) 121.59 -0.000431 0.06 121.65 + 42. A(C 0,C 13,H 14) 114.15 -0.000030 0.01 114.16 + 43. A(C 0,C 13,C 15) 126.88 -0.000009 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.97 0.000038 -0.01 118.96 + 45. A(C 13,C 15,H 16) 123.14 0.000024 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.30 0.000064 -0.02 121.29 + 47. A(H 16,C 15,H 17) 115.56 -0.000088 0.02 115.59 + 48. A(C 0,C 18,C 4) 121.25 0.000126 -0.02 121.23 + 49. A(C 0,C 18,H 19) 119.29 -0.000090 0.02 119.31 + 50. A(C 4,C 18,H 19) 119.46 -0.000036 0.01 119.47 + 51. D(C 2,C 1,C 0,C 13) 179.73 -0.000066 0.19 179.93 + 52. D(C 2,C 1,C 0,C 18) -0.26 -0.000186 0.21 -0.06 + 53. D(H 5,C 1,C 0,C 13) -0.55 -0.000159 0.26 -0.29 + 54. D(H 5,C 1,C 0,C 18) 179.45 -0.000279 0.28 179.73 + 55. D(C 3,C 2,C 1,H 5) -179.92 -0.000199 0.09 -179.82 + 56. D(C 3,C 2,C 1,C 0) -0.20 -0.000290 0.16 -0.04 + 57. D(H 6,C 2,C 1,H 5) 0.28 -0.000108 0.10 0.37 + 58. D(H 6,C 2,C 1,C 0) 180.00 -0.000200 0.16 180.16 + 59. D(C 4,C 3,C 2,H 6) -179.26 0.000675 -0.54 -179.80 + 60. D(C 4,C 3,C 2,C 1) 0.94 0.000765 -0.54 0.40 + 61. D(C 8,C 3,C 2,H 6) -4.69 -0.001439 2.10 -2.59 + 62. D(C 8,C 3,C 2,C 1) 175.51 -0.001349 2.10 177.61 + 63. D(H 7,C 4,C 3,C 2) 179.55 -0.000666 0.42 179.96 + 64. D(H 7,C 4,C 3,C 8) 5.13 0.001737 -2.41 2.72 + 65. D(C 18,C 4,C 3,C 2) -1.23 -0.000792 0.57 -0.66 + 66. D(C 18,C 4,C 3,C 8) -175.64 0.001612 -2.26 -177.90 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.004477 0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 43.42 0.002073 2.84 46.26 + 69. D(H 11,C 8,C 3,C 2) 42.51 0.001598 2.12 44.63 + 70. D(H 11,C 8,C 3,C 4) -143.15 -0.000806 4.95 -138.20 + 71. D(H 10,C 9,C 8,C 3) -4.81 -0.002034 2.87 -1.94 + 72. D(H 10,C 9,C 8,H 11) -178.03 0.000808 0.76 -177.27 + 73. D(H 12,C 9,C 8,C 3) 176.56 -0.001396 0.86 177.42 + 74. D(H 12,C 9,C 8,H 11) 3.35 0.001446 -1.25 2.09 + 75. D(H 14,C 13,C 0,C 1) 179.50 -0.000050 -0.05 179.45 + 76. D(H 14,C 13,C 0,C 18) -0.50 0.000071 -0.06 -0.56 + 77. D(C 15,C 13,C 0,C 1) -0.55 -0.000051 -0.05 -0.60 + 78. D(C 15,C 13,C 0,C 18) 179.44 0.000071 -0.06 179.38 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000016 0.02 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.92 -0.000017 0.02 179.94 + 81. D(H 17,C 15,C 13,C 0) -180.00 -0.000011 0.02 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.06 -0.000011 0.02 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.03 0.000158 -0.17 -0.21 + 84. D(H 19,C 18,C 4,C 3) -179.44 0.000216 -0.13 -179.57 + 85. D(H 19,C 18,C 0,C 1) -179.80 0.000291 -0.27 -180.07 + 86. D(H 19,C 18,C 0,C 13) 0.21 0.000175 -0.26 -0.06 + 87. D(C 0,C 18,C 4,C 3) 0.80 0.000350 -0.23 0.57 + 88. D(C 4,C 18,C 0,C 13) 179.97 0.000042 -0.16 179.80 + 89. D(C 0,C 18,C 4,H 7) -179.98 0.000230 -0.08 -180.05 + 90. D(H 19,C 18,C 4,H 7) -0.21 0.000096 0.02 -0.19 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.374062 -1.353011 -0.034974 + C -0.916586 -0.941044 0.303170 + C -1.214166 0.398854 0.462081 + C -0.235768 1.378754 0.290454 + C 1.050084 0.971688 -0.054060 + H -1.699896 -1.673923 0.440958 + H -2.221576 0.693996 0.727250 + H 1.827183 1.712225 -0.193676 + C -0.600050 2.829701 0.417814 + C -0.280023 3.759239 -0.449547 + H 0.311143 3.555807 -1.332127 + H -1.233000 3.083282 1.262403 + H -0.603770 4.784267 -0.328596 + C 0.747437 -2.790708 -0.216855 + H 1.785575 -2.948766 -0.487528 + C -0.040364 -3.833044 -0.081523 + H -1.083914 -3.753575 0.186713 + H 0.326970 -4.838196 -0.235244 + C 1.349087 -0.370542 -0.207670 + H 2.357571 -0.665002 -0.469046 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.706875 -2.556821 -0.066092 + 1 C 6.0000 0 12.011 -1.732097 -1.778315 0.572908 + 2 C 6.0000 0 12.011 -2.294441 0.753725 0.873206 + 3 C 6.0000 0 12.011 -0.445537 2.605467 0.548879 + 4 C 6.0000 0 12.011 1.984372 1.836224 -0.102158 + 5 H 1.0000 0 1.008 -3.212337 -3.163257 0.833290 + 6 H 1.0000 0 1.008 -4.198170 1.311463 1.374304 + 7 H 1.0000 0 1.008 3.452876 3.235635 -0.365994 + 8 C 6.0000 0 12.011 -1.133931 5.347361 0.789554 + 9 C 6.0000 0 12.011 -0.529166 7.103932 -0.849521 + 10 H 1.0000 0 1.008 0.587975 6.719501 -2.517355 + 11 H 1.0000 0 1.008 -2.330032 5.826559 2.385597 + 12 H 1.0000 0 1.008 -1.140960 9.040954 -0.620956 + 13 C 6.0000 0 12.011 1.412451 -5.273675 -0.409796 + 14 H 1.0000 0 1.008 3.374247 -5.572360 -0.921294 + 15 C 6.0000 0 12.011 -0.076277 -7.243404 -0.154055 + 16 H 1.0000 0 1.008 -2.048300 -7.093230 0.352836 + 17 H 1.0000 0 1.008 0.617884 -9.142866 -0.444546 + 18 C 6.0000 0 12.011 2.549406 -0.700222 -0.392439 + 19 H 1.0000 0 1.008 4.455163 -1.256671 -0.886368 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396363861636 0.00000000 0.00000000 + C 2 1 0 1.381713437981 120.86493026 0.00000000 + C 3 2 1 1.395321336274 121.05483362 359.96799387 + C 4 3 2 1.392051625686 118.21526147 0.38675197 + H 2 1 3 1.081513683796 120.02422852 179.79074049 + H 3 2 1 1.082727437587 119.53115706 180.17407317 + H 5 4 3 1.082483245444 119.66908395 179.96161388 + C 4 3 2 1.501389960304 119.87535466 177.65756355 + C 9 4 3 1.311019916848 124.73966891 229.09091289 + H 10 9 4 1.081576908873 122.67904206 358.08117077 + H 9 4 3 1.085476683569 115.67375153 44.61321471 + H 10 9 4 1.081722704547 121.65643356 177.43897053 + C 1 2 3 1.496483186596 122.92110897 179.92590243 + H 14 1 2 1.084424423546 114.15555543 179.45312701 + C 14 1 2 1.313548413212 126.88381875 359.39613888 + H 16 14 1 1.080398842730 123.12760764 0.00000000 + H 16 14 1 1.081154275545 121.28688819 180.01622655 + C 5 4 3 1.383683214194 120.71327482 359.34384994 + H 19 5 4 1.082618534664 119.46798674 180.43355241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638745281798 0.00000000 0.00000000 + C 2 1 0 2.611059993343 120.86493026 0.00000000 + C 3 2 1 2.636775194374 121.05483362 359.96799387 + C 4 3 2 2.630596336827 118.21526147 0.38675197 + H 2 1 3 2.043764672463 120.02422852 179.79074049 + H 3 2 1 2.046058334721 119.53115706 180.17407317 + H 5 4 3 2.045596878447 119.66908395 179.96161388 + C 4 3 2 2.837215845194 119.87535466 177.65756355 + C 9 4 3 2.477468598959 124.73966891 229.09091289 + H 10 9 4 2.043884150542 122.67904206 358.08117077 + H 9 4 3 2.051253656702 115.67375153 44.61321471 + H 10 9 4 2.044159664438 121.65643356 177.43897053 + C 1 2 3 2.827943386683 122.92110897 179.92590243 + H 14 1 2 2.049265173438 114.15555543 179.45312701 + C 14 1 2 2.482246764618 126.88381875 359.39613888 + H 16 14 1 2.041657928165 123.12760764 0.00000000 + H 16 14 1 2.043085489299 121.28688819 180.01622655 + C 5 4 3 2.614782330930 120.71327482 359.34384994 + H 19 5 4 2.045852538023 119.46798674 180.43355241 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7736815665 0.000000000000 0.00461348 0.00022959 0.0122068 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77396867 -0.0002871080 0.002144 0.002144 0.015603 0.000764 + *** Restarting incremental Fock matrix formation *** + 2 -379.77499857 -0.0010298945 0.002756 0.003579 0.007848 0.000363 + 3 -379.77519437 -0.0001957966 0.001260 0.002855 0.005793 0.000264 + 4 -379.77523803 -0.0000436663 0.000072 0.000114 0.000237 0.000016 + 5 -379.77523830 -0.0000002661 0.000025 0.000051 0.000162 0.000010 + 6 -379.77523835 -0.0000000471 0.000006 0.000013 0.000023 0.000001 + 7 -379.77523835 -0.0000000013 0.000004 0.000007 0.000010 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77523835 Eh -10334.20962 eV + Last Energy change ... -1.2619e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4854e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775238346490 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000105493 -0.000212708 -0.000058135 + 2 C : 0.000053461 0.000057067 0.000213443 + 3 C : -0.000629617 0.000185514 -0.003412281 + 4 C : 0.000294982 0.000409854 0.003600241 + 5 C : -0.000515616 -0.000570565 -0.000105374 + 6 H : -0.000098429 -0.000048451 -0.000022761 + 7 H : 0.000001287 0.000002081 0.000180437 + 8 H : 0.000217874 -0.000094475 0.000147183 + 9 C : 0.004104156 0.000613053 0.000519458 + 10 C : -0.001927683 -0.001963771 0.000043845 + 11 H : -0.000753806 0.000606527 -0.000651092 + 12 H : -0.000377528 0.000519516 -0.000272996 + 13 H : -0.000378874 0.000149536 -0.000263826 + 14 C : 0.000030957 0.000048570 -0.000098933 + 15 H : 0.000002683 0.000003389 0.000002778 + 16 C : -0.000007739 0.000022292 0.000009730 + 17 H : -0.000016059 -0.000013853 0.000001285 + 18 H : -0.000010950 -0.000044946 0.000014087 + 19 C : 0.000132843 0.000307289 0.000171865 + 20 H : -0.000016447 0.000024079 -0.000018954 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0073098739 +RMS gradient ... 0.0009437007 +MAX gradient ... 0.0041041557 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.899 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775238346 Eh +Current gradient norm .... 0.007309874 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998798155 +Lowest eigenvalues of augmented Hessian: + -0.000074747 0.012006649 0.014283795 0.021233108 0.023392948 +Length of the computed step .... 0.049071678 +The final length of the internal step .... 0.049071678 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0051726091 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0091898359 RMS(Int)= 1.1469057119 + Iter 1: RMS(Cart)= 0.0000843265 RMS(Int)= 0.0000613403 + Iter 2: RMS(Cart)= 0.0000011020 RMS(Int)= 0.0000006913 + Iter 3: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000196 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000324378 RMS(Int)= 0.0000932695 + Iter 1: RMS(Cart)= 0.0000178524 RMS(Int)= 0.0000513317 + Iter 2: RMS(Cart)= 0.0000098252 RMS(Int)= 0.0000282508 + Iter 3: RMS(Cart)= 0.0000054074 RMS(Int)= 0.0000155481 + Iter 4: RMS(Cart)= 0.0000029760 RMS(Int)= 0.0000085570 + Iter 5: RMS(Cart)= 0.0000016379 RMS(Int)= 0.0000047094 + Iter 6: RMS(Cart)= 0.0000009014 RMS(Int)= 0.0000025919 + Iter 7: RMS(Cart)= 0.0000004961 RMS(Int)= 0.0000014265 + Iter 8: RMS(Cart)= 0.0000002730 RMS(Int)= 0.0000007851 + Iter 9: RMS(Cart)= 0.0000001503 RMS(Int)= 0.0000004321 + Iter 10: RMS(Cart)= 0.0000000827 RMS(Int)= 0.0000002378 + Iter 11: RMS(Cart)= 0.0000000455 RMS(Int)= 0.0000001309 + Iter 12: RMS(Cart)= 0.0000000250 RMS(Int)= 0.0000000720 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002257107 0.0000050000 NO + RMS gradient 0.0003039019 0.0001000000 NO + MAX gradient 0.0011566526 0.0003000000 NO + RMS step 0.0051726091 0.0020000000 NO + MAX step 0.0285130156 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.29 + Max(Dihed) 1.63 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 -0.000058 0.0000 1.3964 + 2. B(C 2,C 1) 1.3817 -0.000025 0.0001 1.3818 + 3. B(C 3,C 2) 1.3953 0.000034 -0.0001 1.3952 + 4. B(C 4,C 3) 1.3921 -0.000069 -0.0001 1.3920 + 5. B(H 5,C 1) 1.0815 0.000101 -0.0001 1.0814 + 6. B(H 6,C 2) 1.0827 0.000044 -0.0001 1.0827 + 7. B(H 7,C 4) 1.0825 0.000073 -0.0001 1.0824 + 8. B(C 8,C 3) 1.5014 -0.000287 0.0006 1.5020 + 9. B(C 9,C 8) 1.3110 -0.001027 0.0005 1.3116 + 10. B(H 10,C 9) 1.0816 0.000005 -0.0002 1.0814 + 11. B(H 11,C 8) 1.0855 0.000129 -0.0001 1.0854 + 12. B(H 12,C 9) 1.0817 0.000226 -0.0003 1.0814 + 13. B(C 13,C 0) 1.4965 -0.000006 0.0001 1.4965 + 14. B(H 14,C 13) 1.0844 0.000001 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000052 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000015 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0812 0.000036 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3949 0.000124 -0.0001 1.3948 + 19. B(C 18,C 4) 1.3837 -0.000145 0.0002 1.3839 + 20. B(H 19,C 18) 1.0826 -0.000017 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.16 0.000072 -0.01 119.15 + 22. A(C 1,C 0,C 18) 117.92 -0.000149 0.02 117.94 + 23. A(C 1,C 0,C 13) 122.92 0.000077 -0.01 122.91 + 24. A(C 0,C 1,C 2) 120.86 -0.000042 0.01 120.87 + 25. A(C 0,C 1,H 5) 120.02 0.000045 -0.01 120.02 + 26. A(C 2,C 1,H 5) 119.11 -0.000003 0.00 119.11 + 27. A(C 1,C 2,H 6) 119.53 -0.000124 0.03 119.56 + 28. A(C 1,C 2,C 3) 121.05 0.000251 -0.05 121.00 + 29. A(C 3,C 2,H 6) 119.41 -0.000127 0.02 119.44 + 30. A(C 2,C 3,C 8) 119.88 -0.000897 0.18 120.06 + 31. A(C 4,C 3,C 8) 121.85 0.001156 -0.25 121.60 + 32. A(C 2,C 3,C 4) 118.22 -0.000306 0.06 118.27 + 33. A(C 3,C 4,H 7) 119.67 0.000101 -0.03 119.64 + 34. A(H 7,C 4,C 18) 119.61 -0.000266 0.06 119.68 + 35. A(C 3,C 4,C 18) 120.71 0.000165 -0.03 120.68 + 36. A(C 3,C 8,C 9) 124.74 0.000693 -0.13 124.61 + 37. A(C 3,C 8,H 11) 115.67 0.000276 -0.03 115.64 + 38. A(C 9,C 8,H 11) 119.44 -0.001096 0.24 119.68 + 39. A(H 10,C 9,H 12) 115.66 -0.000605 0.22 115.88 + 40. A(C 8,C 9,H 10) 122.68 0.001032 -0.29 122.39 + 41. A(C 8,C 9,H 12) 121.66 -0.000437 0.08 121.73 + 42. A(C 0,C 13,H 14) 114.16 0.000013 -0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 -0.000033 0.00 126.89 + 44. A(H 14,C 13,C 15) 118.96 0.000021 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000001 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.29 0.000029 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000030 0.01 115.59 + 48. A(C 0,C 18,C 4) 121.23 0.000078 -0.02 121.21 + 49. A(C 0,C 18,H 19) 119.30 -0.000020 0.01 119.31 + 50. A(C 4,C 18,H 19) 119.47 -0.000058 0.01 119.48 + 51. D(C 2,C 1,C 0,C 13) 179.93 0.000064 -0.08 179.85 + 52. D(C 2,C 1,C 0,C 18) -0.06 -0.000017 -0.15 -0.21 + 53. D(H 5,C 1,C 0,C 13) -0.28 -0.000049 0.02 -0.26 + 54. D(H 5,C 1,C 0,C 18) 179.73 -0.000130 -0.05 179.68 + 55. D(C 3,C 2,C 1,H 5) -179.82 -0.000130 -0.04 -179.87 + 56. D(C 3,C 2,C 1,C 0) -0.03 -0.000241 0.06 0.03 + 57. D(H 6,C 2,C 1,H 5) 0.38 0.000024 -0.19 0.19 + 58. D(H 6,C 2,C 1,C 0) -179.83 -0.000088 -0.09 -179.92 + 59. D(C 4,C 3,C 2,H 6) -179.82 0.000337 0.19 -179.63 + 60. D(C 4,C 3,C 2,C 1) 0.39 0.000490 0.04 0.43 + 61. D(C 8,C 3,C 2,H 6) -2.55 -0.000713 0.46 -2.09 + 62. D(C 8,C 3,C 2,C 1) 177.66 -0.000560 0.31 177.96 + 63. D(H 7,C 4,C 3,C 2) 179.96 -0.000342 -0.23 179.73 + 64. D(H 7,C 4,C 3,C 8) 2.75 0.000790 -0.54 2.20 + 65. D(C 18,C 4,C 3,C 2) -0.66 -0.000492 -0.04 -0.70 + 66. D(C 18,C 4,C 3,C 8) -177.87 0.000640 -0.36 -178.23 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.003422 0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 46.26 0.002289 0.31 46.57 + 69. D(H 11,C 8,C 3,C 2) 44.61 0.001457 0.62 45.23 + 70. D(H 11,C 8,C 3,C 4) -138.22 0.000324 0.92 -137.30 + 71. D(H 10,C 9,C 8,C 3) -1.92 -0.000260 -1.04 -2.96 + 72. D(H 10,C 9,C 8,H 11) -177.28 0.001713 -1.63 -178.92 + 73. D(H 12,C 9,C 8,C 3) 177.44 -0.001351 1.11 178.55 + 74. D(H 12,C 9,C 8,H 11) 2.07 0.000622 0.51 2.59 + 75. D(H 14,C 13,C 0,C 1) 179.45 -0.000039 -0.03 179.42 + 76. D(H 14,C 13,C 0,C 18) -0.56 0.000043 0.04 -0.52 + 77. D(C 15,C 13,C 0,C 1) -0.60 -0.000055 -0.00 -0.61 + 78. D(C 15,C 13,C 0,C 18) 179.38 0.000028 0.07 179.45 + 79. D(H 16,C 15,C 13,C 0) 0.00 0.000010 -0.01 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.94 -0.000006 0.02 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000020 -0.03 -180.01 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000004 0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.21 0.000014 0.15 -0.06 + 84. D(H 19,C 18,C 4,C 3) -179.57 0.000138 0.02 -179.55 + 85. D(H 19,C 18,C 0,C 1) 179.94 0.000125 0.08 180.01 + 86. D(H 19,C 18,C 0,C 13) -0.05 0.000047 0.00 -0.05 + 87. D(C 0,C 18,C 4,C 3) 0.58 0.000249 -0.06 0.52 + 88. D(C 4,C 18,C 0,C 13) 179.80 -0.000064 0.08 179.88 + 89. D(C 0,C 18,C 4,H 7) 179.96 0.000102 0.13 180.09 + 90. D(H 19,C 18,C 4,H 7) -0.18 -0.000009 0.21 0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.372494 -1.352511 -0.035721 + C -0.919384 -0.942717 0.300424 + C -1.219868 0.396772 0.458160 + C -0.242724 1.377624 0.285801 + C 1.043939 0.973413 -0.058716 + H -1.700948 -1.677102 0.439216 + H -2.228352 0.690673 0.720394 + H 1.818024 1.716229 -0.202205 + C -0.602807 2.829836 0.417886 + C -0.281997 3.758635 -0.450795 + H 0.319214 3.550901 -1.325292 + H -1.223330 3.083859 1.271372 + H -0.585603 4.788390 -0.320567 + C 0.748890 -2.789881 -0.214471 + H 1.787457 -2.946376 -0.484416 + C -0.036884 -3.833584 -0.077795 + H -1.080760 -3.755727 0.189570 + H 0.332669 -4.838156 -0.229677 + C 1.345485 -0.368630 -0.211016 + H 2.354484 -0.661649 -0.472152 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.703912 -2.555875 -0.067502 + 1 C 6.0000 0 12.011 -1.737384 -1.781478 0.567720 + 2 C 6.0000 0 12.011 -2.305217 0.749791 0.865796 + 3 C 6.0000 0 12.011 -0.458683 2.603331 0.540086 + 4 C 6.0000 0 12.011 1.972759 1.839485 -0.110958 + 5 H 1.0000 0 1.008 -3.214325 -3.169263 0.829997 + 6 H 1.0000 0 1.008 -4.210974 1.305183 1.361347 + 7 H 1.0000 0 1.008 3.435568 3.243203 -0.382112 + 8 C 6.0000 0 12.011 -1.139141 5.347615 0.789690 + 9 C 6.0000 0 12.011 -0.532898 7.102792 -0.851878 + 10 H 1.0000 0 1.008 0.603227 6.710230 -2.504440 + 11 H 1.0000 0 1.008 -2.311759 5.827649 2.402545 + 12 H 1.0000 0 1.008 -1.106629 9.048746 -0.605784 + 13 C 6.0000 0 12.011 1.415197 -5.272112 -0.405291 + 14 H 1.0000 0 1.008 3.377804 -5.567844 -0.915414 + 15 C 6.0000 0 12.011 -0.069700 -7.244424 -0.147011 + 16 H 1.0000 0 1.008 -2.042339 -7.097295 0.358236 + 17 H 1.0000 0 1.008 0.628654 -9.142790 -0.434026 + 18 C 6.0000 0 12.011 2.542599 -0.696610 -0.398763 + 19 H 1.0000 0 1.008 4.449330 -1.250335 -0.892237 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396378921949 0.00000000 0.00000000 + C 2 1 0 1.381811833166 120.87336189 0.00000000 + C 3 2 1 1.395201163166 121.00318865 0.02967066 + C 4 3 2 1.391970339802 118.28155668 0.42378712 + H 2 1 3 1.081399555150 120.01627863 179.89519923 + H 3 2 1 1.082674076051 119.56084041 180.08800770 + H 5 4 3 1.082391656424 119.64227831 179.72996217 + C 4 3 2 1.502007579669 120.06265015 177.98186827 + C 9 4 3 1.311561604416 124.59710448 229.09091322 + H 10 9 4 1.081367287017 122.38266555 357.05324987 + H 9 4 3 1.085363681138 115.62618027 45.21900066 + H 10 9 4 1.081448248976 121.72793873 178.55734207 + C 1 2 3 1.496549274784 122.90880488 179.84704043 + H 14 1 2 1.084427231607 114.15521371 179.42024750 + C 14 1 2 1.313558485250 126.88854593 359.39149791 + H 16 14 1 1.080380696701 123.12583282 0.00000000 + H 16 14 1 1.081111761986 121.27922625 179.99036210 + C 5 4 3 1.383909935610 120.68047970 359.30431919 + H 19 5 4 1.082649518793 119.47720560 180.45109200 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638773741664 0.00000000 0.00000000 + C 2 1 0 2.611245933295 120.87336189 0.00000000 + C 3 2 1 2.636548100113 121.00318865 0.02967066 + C 4 3 2 2.630442728766 118.28155668 0.42378712 + H 2 1 3 2.043549000578 120.01627863 179.89519923 + H 3 2 1 2.045957496032 119.56084041 180.08800770 + H 5 4 3 2.045423800283 119.64227831 179.72996217 + C 4 3 2 2.838382976649 120.06265015 177.98186827 + C 9 4 3 2.478492240113 124.59710448 229.09091322 + H 10 9 4 2.043488022644 122.38266555 357.05324987 + H 9 4 3 2.051040113055 115.62618027 45.21900066 + H 10 9 4 2.043641018573 121.72793873 178.55734207 + C 1 2 3 2.828068275260 122.90880488 179.84704043 + H 14 1 2 2.049270479904 114.15521371 179.42024750 + C 14 1 2 2.482265798011 126.88854593 359.39149791 + H 16 14 1 2.041623637140 123.12583282 0.00000000 + H 16 14 1 2.043005150314 121.27922625 179.99036210 + C 5 4 3 2.615210772315 120.68047970 359.30431919 + H 19 5 4 2.045911089539 119.47720560 180.45109200 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77516902 -379.7751690188 0.001867 0.001867 0.004734 0.000191 + *** Restarting incremental Fock matrix formation *** + 1 -379.77523177 -0.0000627465 0.000854 0.000832 0.002936 0.000114 + 2 -379.77524887 -0.0000171068 0.000273 0.000538 0.001793 0.000070 + 3 -379.77525191 -0.0000030369 0.000033 0.000050 0.000090 0.000006 + 4 -379.77525195 -0.0000000419 0.000016 0.000028 0.000062 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77525196 Eh -10334.20999 eV + Last Energy change ... -8.2568e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5761e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775251959106 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000052331 -0.000088243 0.000070803 + 2 C : 0.000021161 -0.000078816 0.000005717 + 3 C : -0.000753654 0.000190519 -0.003046036 + 4 C : -0.000028719 -0.000299722 0.003277620 + 5 C : -0.000237756 0.000108169 0.000269295 + 6 H : -0.000003508 0.000021886 0.000022690 + 7 H : 0.000000333 0.000015167 -0.000029789 + 8 H : 0.000044487 -0.000010727 -0.000093691 + 9 C : 0.003909990 0.000521357 0.001155298 + 10 C : -0.004211847 -0.001167357 -0.002663762 + 11 H : 0.000502047 0.000363484 0.000468165 + 12 H : 0.000366895 0.000311702 0.000203657 + 13 H : 0.000410170 0.000102255 0.000357919 + 14 C : 0.000065328 0.000045680 -0.000045126 + 15 H : 0.000000131 -0.000002820 -0.000014709 + 16 C : -0.000035365 -0.000050015 0.000019998 + 17 H : -0.000003165 0.000001138 -0.000006968 + 18 H : -0.000008502 -0.000002074 0.000000026 + 19 C : -0.000001520 -0.000008584 0.000041471 + 20 H : 0.000015822 0.000027004 0.000007420 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0080736451 +RMS gradient ... 0.0010423031 +MAX gradient ... 0.0042118468 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.914 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.765 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775251959 Eh +Current gradient norm .... 0.008073645 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999683298 +Lowest eigenvalues of augmented Hessian: + -0.000029051 0.012004253 0.016833505 0.021240047 0.023393417 +Length of the computed step .... 0.025173502 +The final length of the internal step .... 0.025173502 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0026535201 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0040751075 RMS(Int)= 0.0026526443 + Iter 1: RMS(Cart)= 0.0000252757 RMS(Int)= 0.0000177259 + Iter 2: RMS(Cart)= 0.0000002214 RMS(Int)= 0.0000001485 + Iter 3: RMS(Cart)= 0.0000000032 RMS(Int)= 0.0000000024 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000168492 RMS(Int)= 0.0000485433 + Iter 1: RMS(Cart)= 0.0000092752 RMS(Int)= 0.0000267221 + Iter 2: RMS(Cart)= 0.0000051058 RMS(Int)= 0.0000147100 + Iter 3: RMS(Cart)= 0.0000028106 RMS(Int)= 0.0000080976 + Iter 4: RMS(Cart)= 0.0000015472 RMS(Int)= 0.0000044576 + Iter 5: RMS(Cart)= 0.0000008517 RMS(Int)= 0.0000024538 + Iter 6: RMS(Cart)= 0.0000004688 RMS(Int)= 0.0000013508 + Iter 7: RMS(Cart)= 0.0000002581 RMS(Int)= 0.0000007436 + Iter 8: RMS(Cart)= 0.0000001421 RMS(Int)= 0.0000004093 + Iter 9: RMS(Cart)= 0.0000000782 RMS(Int)= 0.0000002253 + Iter 10: RMS(Cart)= 0.0000000431 RMS(Int)= 0.0000001240 + Iter 11: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000683 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000136126 0.0000050000 NO + RMS gradient 0.0001533684 0.0001000000 NO + MAX gradient 0.0007484624 0.0003000000 NO + RMS step 0.0026535201 0.0020000000 NO + MAX step 0.0128226669 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 -0.000026 0.0000 1.3964 + 2. B(C 2,C 1) 1.3818 0.000055 -0.0001 1.3818 + 3. B(C 3,C 2) 1.3952 0.000059 -0.0000 1.3952 + 4. B(C 4,C 3) 1.3920 -0.000238 0.0002 1.3922 + 5. B(H 5,C 1) 1.0814 -0.000009 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000003 -0.0000 1.0827 + 7. B(H 7,C 4) 1.0824 0.000037 -0.0001 1.0823 + 8. B(C 8,C 3) 1.5020 -0.000149 0.0001 1.5021 + 9. B(C 9,C 8) 1.3116 -0.000087 0.0002 1.3118 + 10. B(H 10,C 9) 1.0814 -0.000169 0.0002 1.0816 + 11. B(H 11,C 8) 1.0854 0.000023 -0.0001 1.0853 + 12. B(H 12,C 9) 1.0814 0.000025 -0.0001 1.0813 + 13. B(C 13,C 0) 1.4965 0.000018 -0.0000 1.4965 + 14. B(H 14,C 13) 1.0844 0.000004 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000070 -0.0001 1.3135 + 16. B(H 16,C 15) 1.0804 0.000001 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3948 0.000070 -0.0001 1.3947 + 19. B(C 18,C 4) 1.3839 0.000064 -0.0000 1.3839 + 20. B(H 19,C 18) 1.0826 0.000006 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000022 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.95 -0.000068 0.00 117.95 + 23. A(C 1,C 0,C 13) 122.91 0.000046 -0.00 122.91 + 24. A(C 0,C 1,C 2) 120.87 -0.000033 0.00 120.88 + 25. A(C 0,C 1,H 5) 120.02 0.000040 -0.00 120.01 + 26. A(C 2,C 1,H 5) 119.11 -0.000007 0.00 119.11 + 27. A(C 1,C 2,H 6) 119.56 -0.000009 -0.00 119.56 + 28. A(C 1,C 2,C 3) 121.00 0.000049 0.00 121.00 + 29. A(C 3,C 2,H 6) 119.44 -0.000040 0.00 119.44 + 30. A(C 2,C 3,C 8) 120.06 -0.000262 0.01 120.07 + 31. A(C 4,C 3,C 8) 121.61 0.000234 -0.03 121.57 + 32. A(C 2,C 3,C 4) 118.28 -0.000010 -0.01 118.27 + 33. A(C 3,C 4,H 7) 119.64 0.000057 -0.01 119.63 + 34. A(H 7,C 4,C 18) 119.68 -0.000057 0.00 119.68 + 35. A(C 3,C 4,C 18) 120.68 -0.000001 0.01 120.69 + 36. A(C 3,C 8,C 9) 124.60 0.000229 -0.04 124.55 + 37. A(C 3,C 8,H 11) 115.63 0.000145 -0.04 115.59 + 38. A(C 9,C 8,H 11) 119.66 -0.000457 0.02 119.68 + 39. A(H 10,C 9,H 12) 115.87 -0.000075 -0.00 115.87 + 40. A(C 8,C 9,H 10) 122.38 0.000314 -0.03 122.35 + 41. A(C 8,C 9,H 12) 121.73 -0.000262 0.03 121.76 + 42. A(C 0,C 13,H 14) 114.16 0.000017 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000028 0.00 126.89 + 44. A(H 14,C 13,C 15) 118.96 0.000011 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 -0.000007 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000012 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000005 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.21 0.000058 -0.01 121.21 + 49. A(C 0,C 18,H 19) 119.31 0.000002 -0.00 119.31 + 50. A(C 4,C 18,H 19) 119.48 -0.000060 0.01 119.48 + 51. D(C 2,C 1,C 0,C 13) 179.85 0.000032 -0.06 179.78 + 52. D(C 2,C 1,C 0,C 18) -0.22 -0.000085 -0.04 -0.25 + 53. D(H 5,C 1,C 0,C 13) -0.26 -0.000032 -0.05 -0.31 + 54. D(H 5,C 1,C 0,C 18) 179.68 -0.000149 -0.03 179.65 + 55. D(C 3,C 2,C 1,H 5) -179.87 -0.000153 0.01 -179.86 + 56. D(C 3,C 2,C 1,C 0) 0.03 -0.000217 0.02 0.05 + 57. D(H 6,C 2,C 1,H 5) 0.19 -0.000066 -0.04 0.16 + 58. D(H 6,C 2,C 1,C 0) -179.91 -0.000130 -0.03 -179.94 + 59. D(C 4,C 3,C 2,H 6) -179.63 0.000423 0.05 -179.58 + 60. D(C 4,C 3,C 2,C 1) 0.42 0.000510 0.01 0.43 + 61. D(C 8,C 3,C 2,H 6) -2.08 -0.000566 -0.19 -2.27 + 62. D(C 8,C 3,C 2,C 1) 177.98 -0.000480 -0.24 177.74 + 63. D(H 7,C 4,C 3,C 2) 179.73 -0.000454 -0.02 179.71 + 64. D(H 7,C 4,C 3,C 8) 2.21 0.000564 0.22 2.43 + 65. D(C 18,C 4,C 3,C 2) -0.70 -0.000509 -0.02 -0.71 + 66. D(C 18,C 4,C 3,C 8) -178.21 0.000510 0.22 -177.99 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.003085 -0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 46.57 0.002055 -0.25 46.32 + 69. D(H 11,C 8,C 3,C 2) 45.22 0.001638 -0.35 44.87 + 70. D(H 11,C 8,C 3,C 4) -137.31 0.000608 -0.59 -137.90 + 71. D(H 10,C 9,C 8,C 3) -2.95 -0.001372 0.36 -2.59 + 72. D(H 10,C 9,C 8,H 11) -178.93 0.000107 0.73 -178.19 + 73. D(H 12,C 9,C 8,C 3) 178.56 -0.000266 -0.73 177.83 + 74. D(H 12,C 9,C 8,H 11) 2.58 0.001213 -0.35 2.22 + 75. D(H 14,C 13,C 0,C 1) 179.42 -0.000067 0.03 179.46 + 76. D(H 14,C 13,C 0,C 18) -0.52 0.000051 0.01 -0.51 + 77. D(C 15,C 13,C 0,C 1) -0.61 -0.000062 0.03 -0.58 + 78. D(C 15,C 13,C 0,C 18) 179.45 0.000057 0.01 179.46 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000004 -0.01 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.96 0.000009 -0.01 179.95 + 81. D(H 17,C 15,C 13,C 0) 179.99 -0.000005 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000001 -0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.06 0.000085 0.03 -0.03 + 84. D(H 19,C 18,C 4,C 3) -179.55 0.000141 0.01 -179.54 + 85. D(H 19,C 18,C 0,C 1) -179.99 0.000162 0.02 -179.97 + 86. D(H 19,C 18,C 0,C 13) -0.05 0.000050 0.04 -0.01 + 87. D(C 0,C 18,C 4,C 3) 0.52 0.000218 -0.00 0.52 + 88. D(C 4,C 18,C 0,C 13) 179.88 -0.000028 0.06 179.94 + 89. D(C 0,C 18,C 4,H 7) -179.90 0.000165 -0.00 -179.91 + 90. D(H 19,C 18,C 4,H 7) 0.03 0.000087 0.01 0.03 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.372616 -1.351984 -0.035797 + C -0.918943 -0.942136 0.301587 + C -1.218778 0.397165 0.461690 + C -0.241373 1.377884 0.290199 + C 1.044955 0.973531 -0.056132 + H -1.700688 -1.676431 0.439622 + H -2.227126 0.691042 0.724429 + H 1.819101 1.716281 -0.199244 + C -0.601338 2.830468 0.419669 + C -0.278097 3.757740 -0.450041 + H 0.320265 3.546557 -1.325908 + H -1.228459 3.084401 1.268250 + H -0.590836 4.785750 -0.328782 + C 0.748488 -2.789309 -0.215736 + H 1.786957 -2.945902 -0.485978 + C -0.037522 -3.832857 -0.079726 + H -1.081296 -3.754936 0.187991 + H 0.331733 -4.837395 -0.232487 + C 1.345846 -0.368360 -0.210642 + H 2.354495 -0.661508 -0.472964 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.704142 -2.554879 -0.067646 + 1 C 6.0000 0 12.011 -1.736550 -1.780378 0.569917 + 2 C 6.0000 0 12.011 -2.303156 0.750532 0.872468 + 3 C 6.0000 0 12.011 -0.456130 2.603824 0.548396 + 4 C 6.0000 0 12.011 1.974678 1.839707 -0.106073 + 5 H 1.0000 0 1.008 -3.213834 -3.167995 0.830766 + 6 H 1.0000 0 1.008 -4.208658 1.305880 1.368973 + 7 H 1.0000 0 1.008 3.437603 3.243301 -0.376517 + 8 C 6.0000 0 12.011 -1.136364 5.348809 0.793059 + 9 C 6.0000 0 12.011 -0.525527 7.101099 -0.850455 + 10 H 1.0000 0 1.008 0.605213 6.702021 -2.505603 + 11 H 1.0000 0 1.008 -2.321451 5.828673 2.396646 + 12 H 1.0000 0 1.008 -1.116519 9.043757 -0.621308 + 13 C 6.0000 0 12.011 1.414438 -5.271030 -0.407682 + 14 H 1.0000 0 1.008 3.376859 -5.566949 -0.918366 + 15 C 6.0000 0 12.011 -0.070905 -7.243050 -0.150661 + 16 H 1.0000 0 1.008 -2.043353 -7.095801 0.355252 + 17 H 1.0000 0 1.008 0.626884 -9.141351 -0.439336 + 18 C 6.0000 0 12.011 2.543280 -0.696099 -0.398056 + 19 H 1.0000 0 1.008 4.449351 -1.250069 -0.893773 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396397928953 0.00000000 0.00000000 + C 2 1 0 1.381759335134 120.87612837 0.00000000 + C 3 2 1 1.395184623140 121.00230619 0.04754757 + C 4 3 2 1.392151711592 118.27562305 0.43265469 + H 2 1 3 1.081373213036 120.01212195 179.90487972 + H 3 2 1 1.082663872558 119.55886065 180.06208300 + H 5 4 3 1.082340907633 119.63385717 179.71319007 + C 4 3 2 1.502110247782 120.08472677 177.75154770 + C 9 4 3 1.311759744263 124.56818190 229.09091300 + H 10 9 4 1.081562661715 122.35871973 357.41389669 + H 9 4 3 1.085289445638 115.60271427 44.86591232 + H 10 9 4 1.081348717818 121.76309672 177.83264577 + C 1 2 3 1.496516602300 122.90542877 179.78388598 + H 14 1 2 1.084421048234 114.15314539 179.45511588 + C 14 1 2 1.313507671789 126.89150566 359.42402694 + H 16 14 1 1.080374717255 123.12664192 0.00000000 + H 16 14 1 1.081101249763 121.27798300 179.98989031 + C 5 4 3 1.383863960342 120.68510092 359.28788121 + H 19 5 4 1.082645862495 119.48384595 180.46138055 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638809659696 0.00000000 0.00000000 + C 2 1 0 2.611146726392 120.87612837 0.00000000 + C 3 2 1 2.636516843993 121.00230619 0.04754757 + C 4 3 2 2.630785471779 118.27562305 0.43265469 + H 2 1 3 2.043499221196 120.01212195 179.90487972 + H 3 2 1 2.045938214225 119.55886065 180.06208300 + H 5 4 3 2.045327898967 119.63385717 179.71319007 + C 4 3 2 2.838576991265 120.08472677 177.75154770 + C 9 4 3 2.478866670160 124.56818190 229.09091300 + H 10 9 4 2.043857227316 122.35871973 357.41389669 + H 9 4 3 2.050899828292 115.60271427 44.86591232 + H 10 9 4 2.043452931942 121.76309672 177.83264577 + C 1 2 3 2.828006533212 122.90542877 179.78388598 + H 14 1 2 2.049258795022 114.15314539 179.45511588 + C 14 1 2 2.482169774485 126.89150566 359.42402694 + H 16 14 1 2.041612337624 123.12664192 0.00000000 + H 16 14 1 2.042985285091 121.27798300 179.98989031 + C 5 4 3 2.615123891651 120.68510092 359.28788121 + H 19 5 4 2.045904180139 119.48384595 180.46138055 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77524282 -379.7752428173 0.000906 0.000906 0.002176 0.000105 + *** Restarting incremental Fock matrix formation *** + 1 -379.77526130 -0.0000184848 0.000412 0.000415 0.001254 0.000063 + 2 -379.77526637 -0.0000050635 0.000146 0.000309 0.000808 0.000038 + 3 -379.77526727 -0.0000009038 0.000018 0.000029 0.000049 0.000003 + 4 -379.77526728 -0.0000000113 0.000008 0.000016 0.000028 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77526728 Eh -10334.21040 eV + Last Energy change ... -1.9496e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4909e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775267282632 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000039204 -0.000018897 0.000022393 + 2 C : -0.000075648 -0.000019661 -0.000055133 + 3 C : -0.000693666 0.000063578 -0.003035308 + 4 C : -0.000408287 -0.000449406 0.003567323 + 5 C : -0.000093619 0.000104359 0.000172215 + 6 H : 0.000015702 0.000030671 0.000010878 + 7 H : 0.000005474 0.000007395 -0.000044107 + 8 H : 0.000013484 -0.000035938 -0.000063436 + 9 C : 0.004067032 0.000622640 0.001341552 + 10 C : -0.002970800 -0.000511941 -0.001854107 + 11 H : 0.000058634 0.000173216 -0.000022084 + 12 H : 0.000133666 0.000143207 0.000006617 + 13 H : -0.000072256 -0.000080187 -0.000024397 + 14 C : 0.000025254 -0.000001488 0.000016913 + 15 H : -0.000003714 -0.000000723 -0.000005565 + 16 C : 0.000008635 0.000009687 0.000002683 + 17 H : 0.000002538 0.000002163 -0.000000202 + 18 H : -0.000008984 0.000007806 -0.000004281 + 19 C : -0.000052550 -0.000065209 -0.000037596 + 20 H : 0.000009900 0.000018727 0.000005643 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0073628064 +RMS gradient ... 0.0009505342 +MAX gradient ... 0.0040670316 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.907 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.757 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775267283 Eh +Current gradient norm .... 0.007362806 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999969726 +Lowest eigenvalues of augmented Hessian: + -0.000002203 0.012002086 0.015791337 0.021229763 0.023386417 +Length of the computed step .... 0.007781429 +The final length of the internal step .... 0.007781429 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0008202347 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0016868558 RMS(Int)= 0.6622816200 + Iter 1: RMS(Cart)= 0.0000015347 RMS(Int)= 0.0000010208 + Iter 2: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000016 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000044621 RMS(Int)= 0.0000128501 + Iter 1: RMS(Cart)= 0.0000024563 RMS(Int)= 0.0000070737 + Iter 2: RMS(Cart)= 0.0000013521 RMS(Int)= 0.0000038939 + Iter 3: RMS(Cart)= 0.0000007443 RMS(Int)= 0.0000021435 + Iter 4: RMS(Cart)= 0.0000004097 RMS(Int)= 0.0000011800 + Iter 5: RMS(Cart)= 0.0000002255 RMS(Int)= 0.0000006495 + Iter 6: RMS(Cart)= 0.0000001242 RMS(Int)= 0.0000003576 + Iter 7: RMS(Cart)= 0.0000000683 RMS(Int)= 0.0000001968 + Iter 8: RMS(Cart)= 0.0000000376 RMS(Int)= 0.0000001084 + Iter 9: RMS(Cart)= 0.0000000207 RMS(Int)= 0.0000000596 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000153235 0.0000050000 NO + RMS gradient 0.0000614575 0.0001000000 YES + MAX gradient 0.0002524436 0.0003000000 YES + RMS step 0.0008202347 0.0020000000 YES + MAX step 0.0035213346 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.05 + Max(Dihed) 0.20 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 0.000015 -0.0000 1.3964 + 2. B(C 2,C 1) 1.3818 -0.000010 0.0000 1.3818 + 3. B(C 3,C 2) 1.3952 0.000076 -0.0001 1.3951 + 4. B(C 4,C 3) 1.3922 -0.000103 0.0001 1.3923 + 5. B(H 5,C 1) 1.0814 -0.000031 0.0000 1.0814 + 6. B(H 6,C 2) 1.0827 -0.000014 0.0000 1.0827 + 7. B(H 7,C 4) 1.0823 -0.000007 0.0000 1.0823 + 8. B(C 8,C 3) 1.5021 -0.000004 0.0000 1.5021 + 9. B(C 9,C 8) 1.3118 0.000229 -0.0001 1.3117 + 10. B(H 10,C 9) 1.0816 0.000017 0.0000 1.0816 + 11. B(H 11,C 8) 1.0853 -0.000039 0.0001 1.0853 + 12. B(H 12,C 9) 1.0813 -0.000058 0.0001 1.0814 + 13. B(C 13,C 0) 1.4965 -0.000012 0.0000 1.4965 + 14. B(H 14,C 13) 1.0844 -0.000002 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 -0.000017 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000002 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000010 0.0000 1.0811 + 18. B(C 18,C 0) 1.3947 -0.000032 0.0000 1.3947 + 19. B(C 18,C 4) 1.3839 0.000043 -0.0000 1.3838 + 20. B(H 19,C 18) 1.0826 0.000003 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.14 -0.000001 0.00 119.15 + 22. A(C 1,C 0,C 18) 117.95 -0.000027 0.00 117.95 + 23. A(C 1,C 0,C 13) 122.91 0.000028 -0.00 122.90 + 24. A(C 0,C 1,C 2) 120.88 -0.000025 0.00 120.88 + 25. A(C 0,C 1,H 5) 120.01 0.000027 -0.01 120.01 + 26. A(C 2,C 1,H 5) 119.11 -0.000002 0.00 119.11 + 27. A(C 1,C 2,H 6) 119.56 -0.000014 -0.00 119.56 + 28. A(C 1,C 2,C 3) 121.00 0.000046 -0.00 121.00 + 29. A(C 3,C 2,H 6) 119.44 -0.000032 0.00 119.44 + 30. A(C 2,C 3,C 8) 120.08 -0.000083 0.01 120.10 + 31. A(C 4,C 3,C 8) 121.58 0.000084 -0.02 121.56 + 32. A(C 2,C 3,C 4) 118.28 -0.000047 -0.00 118.27 + 33. A(C 3,C 4,H 7) 119.63 0.000043 -0.01 119.62 + 34. A(H 7,C 4,C 18) 119.68 -0.000053 0.01 119.69 + 35. A(C 3,C 4,C 18) 120.69 0.000010 0.00 120.69 + 36. A(C 3,C 8,C 9) 124.57 0.000182 -0.04 124.53 + 37. A(C 3,C 8,H 11) 115.60 0.000062 -0.01 115.59 + 38. A(C 9,C 8,H 11) 119.70 -0.000352 0.04 119.74 + 39. A(H 10,C 9,H 12) 115.88 -0.000093 0.02 115.90 + 40. A(C 8,C 9,H 10) 122.36 0.000252 -0.05 122.31 + 41. A(C 8,C 9,H 12) 121.76 -0.000160 0.03 121.79 + 42. A(C 0,C 13,H 14) 114.15 0.000015 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000026 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.96 0.000012 -0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000006 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000008 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 -0.000001 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.21 0.000038 -0.01 121.20 + 49. A(C 0,C 18,H 19) 119.31 0.000002 -0.00 119.31 + 50. A(C 4,C 18,H 19) 119.48 -0.000040 0.01 119.49 + 51. D(C 2,C 1,C 0,C 13) 179.78 -0.000003 0.02 179.80 + 52. D(C 2,C 1,C 0,C 18) -0.25 -0.000111 0.04 -0.21 + 53. D(H 5,C 1,C 0,C 13) -0.31 -0.000056 -0.01 -0.33 + 54. D(H 5,C 1,C 0,C 18) 179.65 -0.000165 0.01 179.66 + 55. D(C 3,C 2,C 1,H 5) -179.86 -0.000149 0.00 -179.86 + 56. D(C 3,C 2,C 1,C 0) 0.05 -0.000202 -0.03 0.02 + 57. D(H 6,C 2,C 1,H 5) 0.16 -0.000096 0.04 0.20 + 58. D(H 6,C 2,C 1,C 0) -179.94 -0.000149 0.01 -179.93 + 59. D(C 4,C 3,C 2,H 6) -179.58 0.000459 -0.02 -179.61 + 60. D(C 4,C 3,C 2,C 1) 0.43 0.000512 0.02 0.45 + 61. D(C 8,C 3,C 2,H 6) -2.26 -0.000629 -0.10 -2.37 + 62. D(C 8,C 3,C 2,C 1) 177.75 -0.000576 -0.06 177.69 + 63. D(H 7,C 4,C 3,C 2) 179.71 -0.000470 0.04 179.75 + 64. D(H 7,C 4,C 3,C 8) 2.44 0.000640 0.12 2.56 + 65. D(C 18,C 4,C 3,C 2) -0.71 -0.000516 -0.01 -0.73 + 66. D(C 18,C 4,C 3,C 8) -177.99 0.000594 0.07 -177.92 + 67. D(C 9,C 8,C 3,C 2) -130.91 0.003271 -0.00 -130.91 C + 68. D(C 9,C 8,C 3,C 4) 46.32 0.002143 -0.08 46.24 + 69. D(H 11,C 8,C 3,C 2) 44.87 0.001546 -0.07 44.79 + 70. D(H 11,C 8,C 3,C 4) -137.91 0.000418 -0.16 -138.06 + 71. D(H 10,C 9,C 8,C 3) -2.59 -0.000948 0.11 -2.48 + 72. D(H 10,C 9,C 8,H 11) -178.20 0.000825 0.19 -178.01 + 73. D(H 12,C 9,C 8,C 3) 177.83 -0.000964 0.12 177.95 + 74. D(H 12,C 9,C 8,H 11) 2.22 0.000810 0.20 2.42 + 75. D(H 14,C 13,C 0,C 1) 179.46 -0.000060 0.03 179.48 + 76. D(H 14,C 13,C 0,C 18) -0.51 0.000050 0.01 -0.50 + 77. D(C 15,C 13,C 0,C 1) -0.58 -0.000054 0.02 -0.56 + 78. D(C 15,C 13,C 0,C 18) 179.46 0.000056 -0.00 179.46 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000004 0.01 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000003 -0.01 179.95 + 81. D(H 17,C 15,C 13,C 0) 179.99 -0.000009 0.01 180.00 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000003 0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) -0.03 0.000107 -0.04 -0.07 + 84. D(H 19,C 18,C 4,C 3) -179.54 0.000148 0.01 -179.53 + 85. D(H 19,C 18,C 0,C 1) -179.97 0.000172 -0.02 -179.99 + 86. D(H 19,C 18,C 0,C 13) -0.00 0.000067 0.00 -0.00 + 87. D(C 0,C 18,C 4,C 3) 0.52 0.000213 0.02 0.54 + 88. D(C 4,C 18,C 0,C 13) 179.94 0.000002 -0.02 179.92 + 89. D(C 0,C 18,C 4,H 7) -179.90 0.000167 -0.03 -179.93 + 90. D(H 19,C 18,C 4,H 7) 0.04 0.000102 -0.05 -0.01 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.372589 -1.351616 -0.035745 + C -0.918816 -0.942036 0.302453 + C -1.218896 0.397180 0.462842 + C -0.241676 1.378004 0.291455 + C 1.044696 0.973876 -0.055448 + H -1.700439 -1.676550 0.440391 + H -2.227135 0.690781 0.726385 + H 1.818750 1.716867 -0.197832 + C -0.601715 2.830714 0.419752 + C -0.277504 3.756764 -0.450748 + H 0.320089 3.543030 -1.326576 + H -1.230508 3.084791 1.267120 + H -0.588163 4.785601 -0.330468 + C 0.748433 -2.788875 -0.216389 + H 1.786901 -2.945312 -0.486733 + C -0.037468 -3.832552 -0.080662 + H -1.081215 -3.754846 0.187236 + H 0.331914 -4.837008 -0.233753 + C 1.345786 -0.367891 -0.210312 + H 2.354378 -0.660922 -0.472966 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.704092 -2.554185 -0.067549 + 1 C 6.0000 0 12.011 -1.736310 -1.780189 0.571552 + 2 C 6.0000 0 12.011 -2.303380 0.750562 0.874644 + 3 C 6.0000 0 12.011 -0.456701 2.604051 0.550769 + 4 C 6.0000 0 12.011 1.974189 1.840358 -0.104781 + 5 H 1.0000 0 1.008 -3.213365 -3.168220 0.832218 + 6 H 1.0000 0 1.008 -4.208676 1.305387 1.372668 + 7 H 1.0000 0 1.008 3.436940 3.244409 -0.373849 + 8 C 6.0000 0 12.011 -1.137076 5.349273 0.793217 + 9 C 6.0000 0 12.011 -0.524406 7.099256 -0.851789 + 10 H 1.0000 0 1.008 0.604880 6.695356 -2.506865 + 11 H 1.0000 0 1.008 -2.325323 5.829411 2.394510 + 12 H 1.0000 0 1.008 -1.111467 9.043476 -0.624494 + 13 C 6.0000 0 12.011 1.414333 -5.270211 -0.408916 + 14 H 1.0000 0 1.008 3.376753 -5.565834 -0.919793 + 15 C 6.0000 0 12.011 -0.070804 -7.242474 -0.152430 + 16 H 1.0000 0 1.008 -2.043200 -7.095631 0.353824 + 17 H 1.0000 0 1.008 0.627226 -9.140620 -0.441730 + 18 C 6.0000 0 12.011 2.543166 -0.695214 -0.397433 + 19 H 1.0000 0 1.008 4.449129 -1.248962 -0.893775 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396374380307 0.00000000 0.00000000 + C 2 1 0 1.381764249218 120.88021516 0.00000000 + C 3 2 1 1.395116150532 120.99833272 0.00000000 + C 4 3 2 1.392269017648 118.27607402 0.45028587 + H 2 1 3 1.081421981399 120.00724214 179.87199388 + H 3 2 1 1.082682904625 119.55920509 180.07216896 + H 5 4 3 1.082345044533 119.62285419 179.75217939 + C 4 3 2 1.502149160685 120.10074929 177.68908296 + C 9 4 3 1.311660512791 124.53087211 229.09091251 + H 10 9 4 1.081607058061 122.30664601 357.52444408 + H 9 4 3 1.085342183371 115.59054298 44.78909585 + H 10 9 4 1.081425722414 121.79359722 177.95059978 + C 1 2 3 1.496530796072 122.90170087 179.80297918 + H 14 1 2 1.084423502257 114.15064877 179.48468108 + C 14 1 2 1.313515338768 126.89578439 359.44114705 + H 16 14 1 1.080377720839 123.12765416 0.00000000 + H 16 14 1 1.081115669766 121.27649522 180.00335463 + C 5 4 3 1.383826882305 120.68758119 359.27407705 + H 19 5 4 1.082641149110 119.49072951 180.46695127 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638765159205 0.00000000 0.00000000 + C 2 1 0 2.611156012666 120.88021516 0.00000000 + C 3 2 1 2.636387449515 120.99833272 0.00000000 + C 4 3 2 2.631007148097 118.27607402 0.45028587 + H 2 1 3 2.043591380047 120.00724214 179.87199388 + H 3 2 1 2.045974179619 119.55920509 180.07216896 + H 5 4 3 2.045335716574 119.62285419 179.75217939 + C 4 3 2 2.838650525994 120.10074929 177.68908296 + C 9 4 3 2.478679149854 124.53087211 229.09091251 + H 10 9 4 2.043941124251 122.30664601 357.52444408 + H 9 4 3 2.050999488164 115.59054298 44.78909585 + H 10 9 4 2.043598449541 121.79359722 177.95059978 + C 1 2 3 2.828033355555 122.90170087 179.80297918 + H 14 1 2 2.049263432454 114.15064877 179.48468108 + C 14 1 2 2.482184262976 126.89578439 359.44114705 + H 16 14 1 2.041618013577 123.12765416 0.00000000 + H 16 14 1 2.043012534948 121.27649522 180.00335463 + C 5 4 3 2.615053824314 120.68758119 359.27407705 + H 19 5 4 2.045895273132 119.49072951 180.46695127 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.3976991459 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.775266407967 Eh + Energy Change : -379.775266407967 Eh + MAX-DP : 0.000624035527 + RMS-DP : 0.000029040583 + Orbital gradient : 0.000184164235 + Orbital Rotation : 0.000184164235 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.775267956700 Eh + Energy Change : -0.000001548733 Eh + MAX-DP : 0.000293995934 + RMS-DP : 0.000014648118 + Orbital gradient : 0.000068643129 + Orbital Rotation : 0.000069949484 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.775268264556 Eh + Energy Change : -0.000000307856 Eh + MAX-DP : 0.000129599642 + RMS-DP : 0.000007071527 + Orbital gradient : 0.000025516676 + Orbital Rotation : 0.000043049567 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.775268303613 Eh + Energy Change : -0.000000039057 Eh + MAX-DP : 0.000009780570 + RMS-DP : 0.000000709751 + Orbital gradient : 0.000003616651 + Orbital Rotation : 0.000006212263 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77526830 Eh -10334.21043 eV + +Components: +Nuclear Repulsion : 452.39769915 Eh 12310.36724 eV +Electronic Energy : -832.17296745 Eh -22644.57767 eV +One Electron Energy: -1412.72954601 Eh -38442.32532 eV +Two Electron Energy: 580.55657856 Eh 15797.74764 eV + +Virial components: +Potential Energy : -756.57845533 Eh -20587.54642 eV +Kinetic Energy : 376.80318703 Eh 10253.33599 eV +Virial Ratio : 2.00788762 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9315e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.6087e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9195e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.6488e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.0570e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040463 -300.4263 + 1 2.0000 -11.039779 -300.4077 + 2 2.0000 -11.032423 -300.2075 + 3 2.0000 -11.031823 -300.1912 + 4 2.0000 -11.028879 -300.1111 + 5 2.0000 -11.028188 -300.0923 + 6 2.0000 -11.028034 -300.0881 + 7 2.0000 -11.027593 -300.0761 + 8 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0.112946 + 8C 1pz -0.250741 -0.403341 -0.382417 -0.592516 -0.238532 -0.010196 + 8C 1px 0.312986 0.282649 0.058569 0.315326 0.168404 0.067420 + 8C 1py -0.501668 -0.249585 0.653764 0.490224 0.237755 -0.274116 + 9C 1s -0.012801 0.024241 0.068016 0.077708 0.029209 -0.005229 + 9C 2s 0.096363 -0.186333 -0.543622 -0.627839 -0.245012 0.050272 + 9C 1pz 0.398301 0.103257 -0.545213 -0.472911 -0.195673 0.117341 + 9C 1px -0.340834 -0.169439 0.258197 0.140000 0.049439 -0.077566 + 9C 1py 0.320138 0.497080 0.377584 0.578087 0.201462 0.037853 + 10H 1s 0.387867 0.277788 -0.168282 -0.018983 -0.019534 0.085350 + 11H 1s 0.394326 0.282883 -0.041488 0.164470 0.097770 0.036759 + 12H 1s -0.373581 -0.325062 0.032720 -0.101401 -0.024012 -0.060433 + 13C 1s -0.014265 -0.023484 -0.053480 0.061282 -0.035326 0.009422 + 13C 2s 0.125580 0.159594 0.440394 -0.498313 0.298308 -0.047539 + 13C 1pz -0.092638 0.163184 0.006988 -0.090336 0.093274 -0.024656 + 13C 1px 0.276450 -0.573707 -0.174682 0.491063 -0.461744 0.007612 + 13C 1py -0.400793 0.301251 -0.639589 0.537249 -0.371665 -0.379951 + 14H 1s -0.278690 0.404206 -0.100617 -0.115804 0.177821 -0.034743 + 15C 1s 0.015990 0.019353 0.056487 -0.068724 0.047415 0.012853 + 15C 2s -0.122713 -0.148195 -0.450960 0.553759 -0.396127 -0.117221 + 15C 1pz 0.119678 -0.123421 0.109725 -0.064481 0.038259 0.054313 + 15C 1px -0.437495 0.377335 -0.519602 0.381747 -0.245402 -0.227135 + 15C 1py 0.164296 -0.467347 -0.349260 0.539072 -0.399645 -0.051258 + 16H 1s -0.292139 0.392148 -0.202586 0.039954 -0.019934 -0.134008 + 17H 1s 0.287351 -0.377063 0.066840 0.060980 -0.059115 0.059965 + 18C 1s -0.015232 0.023429 0.026350 -0.042634 0.019243 -0.054450 + 18C 2s 0.123010 -0.176486 -0.195426 0.323319 -0.145659 0.415150 + 18C 1pz -0.052567 -0.064886 -0.006072 0.038865 -0.032296 0.152708 + 18C 1px 0.259706 0.255141 -0.046990 -0.134811 0.291031 -0.571619 + 18C 1py 0.161211 -0.160912 -0.430684 -0.032159 0.584967 0.232669 + 19H 1s -0.173610 -0.172146 0.030536 -0.026758 -0.028870 0.268360 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001351 + 1 C : -0.062421 + 2 C : -0.064912 + 3 C : 0.004881 + 4 C : -0.065660 + 5 H : 0.063379 + 6 H : 0.061831 + 7 H : 0.063906 + 8 C : -0.057165 + 9 C : -0.131965 + 10 H : 0.063424 + 11 H : 0.062831 + 12 H : 0.063824 + 13 C : -0.056857 + 14 H : 0.060555 + 15 C : -0.132191 + 16 H : 0.062029 + 17 H : 0.064207 + 18 C : -0.062293 + 19 H : 0.061242 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115235 s : 3.115235 + pz : 0.991830 p : 2.883413 + px : 0.954700 + py : 0.936883 + 1 C s : 3.124570 s : 3.124570 + pz : 0.998281 p : 2.937850 + px : 0.969847 + py : 0.969722 + 2 C s : 3.124754 s : 3.124754 + pz : 1.006848 p : 2.940157 + px : 0.977319 + py : 0.955990 + 3 C s : 3.116622 s : 3.116622 + pz : 0.982536 p : 2.878498 + px : 0.959105 + py : 0.936857 + 4 C s : 3.125042 s : 3.125042 + pz : 1.001342 p : 2.940618 + px : 0.969731 + py : 0.969545 + 5 H s : 0.936621 s : 0.936621 + 6 H s : 0.938169 s : 0.938169 + 7 H s : 0.936094 s : 0.936094 + 8 C s : 3.132514 s : 3.132514 + pz : 0.990080 p : 2.924651 + px : 0.988590 + py : 0.945981 + 9 C s : 3.141779 s : 3.141779 + pz : 0.993121 p : 2.990185 + px : 1.006998 + py : 0.990066 + 10 H s : 0.936576 s : 0.936576 + 11 H s : 0.937169 s : 0.937169 + 12 H s : 0.936176 s : 0.936176 + 13 C s : 3.131942 s : 3.131942 + pz : 0.992059 p : 2.924914 + px : 0.986452 + py : 0.946403 + 14 H s : 0.939445 s : 0.939445 + 15 C s : 3.140685 s : 3.140685 + pz : 1.010325 p : 2.991506 + px : 0.993004 + py : 0.988177 + 16 H s : 0.937971 s : 0.937971 + 17 H s : 0.935793 s : 0.935793 + 18 C s : 3.126662 s : 3.126662 + pz : 0.999942 p : 2.935631 + px : 0.977167 + py : 0.958522 + 19 H s : 0.938758 s : 0.938758 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0027 B( 0-C , 2-C ) : -0.0588 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0509 B( 0-C , 13-C ) : 0.8085 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0101 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0319 +B( 1-C , 3-C ) : -0.0591 B( 1-C , 5-H ) : 0.7898 B( 1-C , 6-H ) : -0.0524 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0041 B( 2-C , 4-C ) : -0.0664 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7896 B( 2-C , 8-C ) : -0.0559 +B( 3-C , 4-C ) : 1.0089 B( 3-C , 6-H ) : -0.0527 B( 3-C , 7-H ) : -0.0523 +B( 3-C , 8-C ) : 0.7963 B( 3-C , 9-C ) : -0.0535 B( 3-C , 11-H ) : -0.0508 +B( 3-C , 18-C ) : -0.0596 B( 4-C , 7-H ) : 0.7896 B( 4-C , 8-C ) : -0.0534 +B( 4-C , 18-C ) : 1.0258 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0519 +B( 8-C , 9-C ) : 1.2115 B( 8-C , 10-H ) : -0.0518 B( 8-C , 11-H ) : 0.7818 +B( 8-C , 12-H ) : -0.0509 B( 9-C , 10-H ) : 0.7846 B( 9-C , 11-H ) : -0.0579 +B( 9-C , 12-H ) : 0.7875 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2072 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7893 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008232 + 1 C : -0.032984 + 2 C : -0.036129 + 3 C : 0.013025 + 4 C : -0.036564 + 5 H : 0.031663 + 6 H : 0.029913 + 7 H : 0.031639 + 8 C : -0.022414 + 9 C : -0.075699 + 10 H : 0.033089 + 11 H : 0.030768 + 12 H : 0.033248 + 13 C : -0.022927 + 14 H : 0.028752 + 15 C : -0.076145 + 16 H : 0.032539 + 17 H : 0.033621 + 18 C : -0.033159 + 19 H : 0.029532 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011270 s : 3.011270 + pz : 0.993968 p : 2.980497 + px : 1.004201 + py : 0.982328 + 1 C s : 3.006553 s : 3.006553 + pz : 1.001561 p : 3.026431 + px : 1.010410 + py : 1.014460 + 2 C s : 3.006946 s : 3.006946 + pz : 1.008871 p : 3.029183 + px : 1.009945 + py : 1.010367 + 3 C s : 3.012032 s : 3.012032 + pz : 0.986451 p : 2.974943 + px : 1.006631 + py : 0.981861 + 4 C s : 3.006935 s : 3.006935 + pz : 1.004930 p : 3.029629 + px : 1.010796 + py : 1.013903 + 5 H s : 0.968337 s : 0.968337 + 6 H s : 0.970087 s : 0.970087 + 7 H s : 0.968361 s : 0.968361 + 8 C s : 3.013071 s : 3.013071 + pz : 1.016185 p : 3.009343 + px : 0.998975 + py : 0.994182 + 9 C s : 3.008369 s : 3.008369 + pz : 1.023802 p : 3.067330 + px : 1.016370 + py : 1.027159 + 10 H s : 0.966911 s : 0.966911 + 11 H s : 0.969232 s : 0.969232 + 12 H s : 0.966752 s : 0.966752 + 13 C s : 3.013123 s : 3.013123 + pz : 0.993525 p : 3.009804 + px : 1.018596 + py : 0.997682 + 14 H s : 0.971248 s : 0.971248 + 15 C s : 3.007599 s : 3.007599 + pz : 1.012850 p : 3.068545 + px : 1.025676 + py : 1.030019 + 16 H s : 0.967461 s : 0.967461 + 17 H s : 0.966379 s : 0.966379 + 18 C s : 3.008782 s : 3.008782 + pz : 1.002173 p : 3.024377 + px : 1.009652 + py : 1.012552 + 19 H s : 0.970468 s : 0.970468 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3969 B( 0-C , 3-C ) : 0.1076 B( 0-C , 13-C ) : 1.0471 +B( 0-C , 18-C ) : 1.4076 B( 1-C , 2-C ) : 1.4673 B( 1-C , 4-C ) : 0.1077 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4019 B( 2-C , 6-H ) : 0.9792 +B( 2-C , 18-C ) : 0.1077 B( 3-C , 4-C ) : 1.4145 B( 3-C , 8-C ) : 1.0282 +B( 4-C , 7-H ) : 0.9787 B( 4-C , 18-C ) : 1.4543 B( 8-C , 9-C ) : 1.9730 +B( 8-C , 11-H ) : 0.9738 B( 9-C , 10-H ) : 0.9829 B( 9-C , 12-H ) : 0.9838 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9518 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04046 -11.03978 -11.03242 -11.03182 -11.02888 -11.02819 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.3 99.6 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 94.2 1.9 + 2 C s 0.0 0.0 0.0 0.0 4.9 6.0 + 3 C s 99.6 0.3 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.2 8.4 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.5 83.6 + + 6 7 8 9 10 11 + -11.02803 -11.02759 -11.01827 -11.01716 -1.10633 -1.03148 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.2 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 3.7 0.0 0.0 0.0 11.9 2.1 + 1 C px 0.0 0.0 0.0 0.0 0.9 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 2 C s 88.9 0.1 0.0 0.0 12.0 1.5 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.2 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.6 + 3 C s 0.0 0.0 0.0 0.0 14.5 11.5 + 3 C py 0.0 0.0 0.0 0.0 0.8 0.6 + 4 C s 0.2 90.9 0.0 0.0 12.0 2.0 + 4 C px 0.0 0.0 0.0 0.0 1.0 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.3 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 3.0 15.0 + 8 C pz 0.0 0.0 0.0 0.0 0.1 0.5 + 8 C px 0.0 0.0 0.0 0.0 0.1 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.0 + 9 C s 0.0 0.0 99.7 0.0 0.8 8.4 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.6 + 9 C py 0.0 0.0 0.0 0.0 0.2 1.0 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.6 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 7.9 +15 C px 0.0 0.0 0.0 0.0 0.0 0.5 +15 C py 0.0 0.0 0.0 0.0 0.2 1.2 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 7.0 8.8 0.0 0.0 12.0 1.7 +18 C px 0.0 0.0 0.0 0.0 1.4 0.2 +18 C py 0.0 0.0 0.0 0.0 0.1 1.6 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.98849 -0.96007 -0.92240 -0.80258 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0.8 +10 H s 2.6 4.2 0.2 1.0 24.9 1.1 +11 H s 0.8 18.9 0.0 7.7 0.2 4.4 +12 H s 3.4 3.0 0.1 1.2 18.7 4.2 +13 C s 9.3 0.0 2.2 5.5 0.2 0.3 +13 C pz 0.0 0.3 0.0 0.1 0.0 0.0 +13 C px 0.6 1.8 1.1 2.1 0.0 0.1 +13 C py 3.4 0.9 2.9 0.2 0.0 0.5 +14 H s 6.2 2.8 2.1 7.5 0.1 0.2 +15 C s 1.3 0.1 19.8 0.1 0.0 0.5 +15 C pz 0.0 0.2 0.2 0.1 0.0 0.0 +15 C px 0.4 2.1 4.9 0.7 0.0 0.1 +15 C py 0.0 1.8 1.7 3.1 0.1 0.0 +16 H s 1.1 1.9 18.7 0.8 0.0 0.6 +17 H s 0.7 3.8 8.0 3.8 0.0 0.0 +18 C s 0.2 3.2 0.0 2.9 2.1 1.8 +18 C pz 0.1 0.0 0.0 0.5 0.0 0.0 +18 C px 0.7 1.5 0.2 4.8 0.1 0.1 +18 C py 3.0 0.0 0.2 3.2 0.1 0.2 +19 H s 0.0 4.9 0.3 13.3 1.1 1.0 + + 48 49 50 51 52 53 + 0.72537 0.76452 0.83313 0.86473 0.88810 0.90918 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.3 0.4 6.7 0.1 0.0 3.3 + 0 C pz 0.0 0.2 0.1 0.6 0.0 0.2 + 0 C px 0.2 3.2 0.4 10.4 0.4 3.6 + 0 C py 0.0 0.1 11.4 0.0 0.2 0.0 + 1 C s 6.7 10.7 2.0 0.5 0.5 7.9 + 1 C pz 0.0 0.1 0.2 0.5 0.1 0.2 + 1 C px 0.1 1.0 3.1 6.4 4.4 2.7 + 1 C py 3.0 0.2 0.0 3.7 14.0 1.3 + 2 C s 0.6 13.4 0.2 10.0 2.2 0.1 + 2 C pz 0.1 0.0 0.4 0.0 0.8 0.0 + 2 C px 0.4 0.1 7.2 0.6 7.8 2.1 + 2 C py 0.3 0.1 0.8 0.1 3.0 14.1 + 3 C s 1.4 1.6 5.1 0.0 0.1 2.2 + 3 C pz 0.0 0.1 0.3 0.1 0.1 0.1 + 3 C px 0.1 4.1 0.6 6.7 4.3 4.0 + 3 C py 0.1 0.5 10.5 0.7 0.1 0.8 + 4 C s 0.3 7.8 1.8 1.1 0.4 9.0 + 4 C pz 0.2 0.0 0.2 0.2 0.6 0.1 + 4 C px 2.7 0.8 2.9 0.2 10.0 1.4 + 4 C py 0.0 1.7 0.0 10.1 3.4 3.9 + 5 H s 6.6 5.9 0.1 0.1 7.6 2.7 + 6 H s 1.1 2.7 2.7 4.3 3.4 0.2 + 7 H s 2.0 1.8 0.1 3.3 6.2 0.9 + 8 C s 0.5 1.2 4.2 0.0 0.9 2.7 + 8 C pz 0.1 0.0 0.7 1.9 1.4 0.0 + 8 C px 0.0 0.4 0.4 0.1 0.0 0.6 + 8 C py 0.2 0.0 0.0 0.1 0.0 1.0 + 9 C s 0.5 0.3 0.1 0.0 0.4 0.3 + 9 C pz 0.3 0.1 1.6 0.4 0.0 2.2 + 9 C px 0.1 0.0 1.1 0.4 0.0 1.0 + 9 C py 0.0 1.8 0.8 3.5 3.0 0.0 +10 H s 0.8 0.2 1.4 0.9 0.4 1.2 +11 H s 0.3 0.4 2.8 1.3 0.1 1.7 +12 H s 0.2 1.5 1.5 2.3 1.0 0.2 +13 C s 10.3 0.5 3.4 1.7 2.3 3.8 +13 C pz 0.1 0.0 0.1 0.2 0.0 0.0 +13 C px 1.0 0.0 1.1 3.2 0.1 0.0 +13 C py 0.1 0.1 0.0 0.2 0.5 0.1 +14 H s 7.3 0.0 2.4 0.8 1.1 1.1 +15 C s 10.2 4.4 0.1 0.8 0.8 0.0 +15 C pz 0.0 0.0 0.3 0.1 0.0 0.1 +15 C px 0.2 0.5 3.4 0.2 0.6 1.5 +15 C py 0.4 5.0 1.1 8.9 0.3 1.0 +16 H s 5.6 3.3 1.8 1.1 0.0 0.9 +17 H s 5.1 7.0 2.5 3.6 0.1 0.1 +18 C s 10.0 12.7 0.7 7.7 0.2 0.3 +18 C pz 0.0 0.0 0.4 0.0 0.6 0.0 +18 C px 0.0 0.0 7.9 0.4 8.4 0.1 +18 C py 2.0 0.9 1.3 0.0 1.0 19.1 +19 H s 4.3 3.2 2.1 0.5 7.1 0.1 + + 54 55 56 57 58 59 + 0.95144 0.96782 1.02422 1.05912 1.13885 1.16308 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.4 0.3 0.2 0.4 0.1 2.0 + 0 C pz 0.1 0.0 0.0 0.1 0.8 0.3 + 0 C px 1.2 0.0 0.5 2.5 15.2 1.7 + 0 C py 0.2 6.4 2.7 0.2 1.0 11.1 + 1 C s 0.2 1.4 0.3 0.6 0.0 3.1 + 1 C pz 0.4 0.1 0.1 0.0 0.5 0.3 + 1 C px 4.3 0.8 0.1 0.0 5.3 7.0 + 1 C py 2.4 0.6 4.4 0.1 6.2 4.1 + 2 C s 0.8 0.2 0.1 1.5 0.0 2.6 + 2 C pz 0.0 0.1 0.0 0.0 0.0 0.6 + 2 C px 0.7 2.2 0.2 1.0 0.5 9.3 + 2 C py 1.6 2.9 4.7 1.9 9.4 0.5 + 3 C s 8.6 0.0 0.2 0.4 0.0 2.3 + 3 C pz 0.2 0.0 0.1 1.1 1.0 0.1 + 3 C px 1.0 2.4 1.1 5.4 11.1 0.4 + 3 C py 0.8 5.4 3.5 0.9 0.1 10.9 + 4 C s 0.4 0.0 0.4 0.4 0.1 2.9 + 4 C pz 0.3 0.3 0.2 0.0 0.5 0.2 + 4 C px 4.8 1.8 0.1 0.4 6.8 4.7 + 4 C py 1.1 1.0 6.3 2.0 3.3 5.3 + 5 H s 0.0 0.5 0.6 0.1 0.0 2.2 + 6 H s 0.4 1.4 0.0 0.0 0.0 2.0 + 7 H s 0.1 0.1 0.5 0.3 0.1 1.8 + 8 C s 0.3 1.6 3.4 5.0 0.3 0.3 + 8 C pz 2.0 4.8 3.7 8.9 1.3 0.0 + 8 C px 3.1 2.4 0.1 2.7 0.7 0.1 + 8 C py 7.4 2.3 11.7 5.8 1.4 2.3 + 9 C s 0.1 0.5 4.5 5.8 0.9 0.1 + 9 C pz 4.7 0.4 7.9 5.7 1.0 0.4 + 9 C px 3.6 0.9 1.8 0.5 0.1 0.2 + 9 C py 3.3 7.2 3.6 8.6 1.0 0.0 +10 H s 4.4 2.1 1.0 0.1 0.0 0.2 +11 H s 4.3 2.5 0.0 1.0 0.3 0.0 +12 H s 3.9 3.1 0.0 0.4 0.0 0.1 +13 C s 0.3 0.5 2.8 3.6 1.2 0.1 +13 C pz 0.3 0.8 0.0 0.2 0.2 0.0 +13 C px 2.4 10.0 0.7 6.2 5.3 0.0 +13 C py 4.6 3.2 11.2 7.1 3.2 4.2 +14 H s 2.1 4.8 0.2 0.5 0.9 0.0 +15 C s 0.2 0.3 3.1 4.5 2.3 0.2 +15 C pz 0.4 0.5 0.3 0.1 0.0 0.1 +15 C px 5.8 4.5 7.3 3.7 1.4 1.4 +15 C py 0.9 6.5 3.1 7.5 3.9 0.1 +16 H s 2.5 4.2 1.3 0.1 0.0 0.5 +17 H s 2.3 4.1 0.1 0.2 0.1 0.1 +18 C s 0.4 0.6 0.6 1.8 0.3 2.4 +18 C pz 0.1 0.1 0.0 0.0 0.0 0.6 +18 C px 1.8 2.1 0.1 0.5 2.3 8.2 +18 C py 0.7 0.8 5.5 0.0 9.6 1.3 +19 H s 0.8 0.9 0.0 0.0 0.0 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9986 6.0000 0.0014 3.9802 3.9802 -0.0000 + 1 C 6.0624 6.0000 -0.0624 3.9791 3.9791 -0.0000 + 2 C 6.0649 6.0000 -0.0649 3.9787 3.9787 0.0000 + 3 C 5.9951 6.0000 0.0049 3.9801 3.9801 -0.0000 + 4 C 6.0657 6.0000 -0.0657 3.9784 3.9784 -0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 6 H 0.9382 1.0000 0.0618 0.9962 0.9962 -0.0000 + 7 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 8 C 6.0572 6.0000 -0.0572 3.9763 3.9763 0.0000 + 9 C 6.1320 6.0000 -0.1320 3.9746 3.9746 0.0000 + 10 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 11 H 0.9372 1.0000 0.0628 0.9961 0.9961 -0.0000 + 12 H 0.9362 1.0000 0.0638 0.9959 0.9959 0.0000 + 13 C 6.0569 6.0000 -0.0569 3.9764 3.9764 0.0000 + 14 H 0.9394 1.0000 0.0606 0.9963 0.9963 -0.0000 + 15 C 6.1322 6.0000 -0.1322 3.9753 3.9753 0.0000 + 16 H 0.9380 1.0000 0.0620 0.9962 0.9962 -0.0000 + 17 H 0.9358 1.0000 0.0642 0.9959 0.9959 0.0000 + 18 C 6.0623 6.0000 -0.0623 3.9785 3.9785 0.0000 + 19 H 0.9388 1.0000 0.0612 0.9962 0.9962 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3882 B( 0-C , 3-C ) : 0.1078 B( 0-C , 13-C ) : 1.0335 +B( 0-C , 18-C ) : 1.3988 B( 1-C , 2-C ) : 1.4586 B( 1-C , 4-C ) : 0.1075 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3932 B( 2-C , 6-H ) : 0.9709 +B( 2-C , 18-C ) : 0.1074 B( 3-C , 4-C ) : 1.4061 B( 3-C , 8-C ) : 1.0149 +B( 4-C , 7-H ) : 0.9703 B( 4-C , 18-C ) : 1.4454 B( 8-C , 9-C ) : 1.9654 +B( 8-C , 11-H ) : 0.9657 B( 9-C , 10-H ) : 0.9750 B( 9-C , 12-H ) : 0.9757 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9443 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.934 sec +Sum of individual times .... 2.740 sec ( 93.4%) + +Fock matrix formation .... 2.729 sec ( 93.0%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775268304306 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.008.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.008.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.034406, 0.008555 0.068228) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.36475 0.11773 0.74297 +Nuclear contribution : -0.37292 -0.09273 -0.73951 + ----------------------------------------- +Total Dipole Moment : -0.00817 0.02500 0.00346 + ----------------------------------------- +Magnitude (a.u.) : 0.02653 +Magnitude (Debye) : 0.06743 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.154135 0.023454 0.020756 +Rotational constants in MHz : 4620.844724 703.144182 622.235260 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.025745 0.006250 0.001398 +x,y,z [Debye]: 0.065439 0.015887 0.003554 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 9 * + * * + * Dihedral ( 9, 8, 3, 2) : 261.81818182 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0382332737 RMS(Int)= 0.4814406393 + Iter 1: RMS(Cart)= 0.0382332737 RMS(Int)= 0.3923719739 + Iter 2: RMS(Cart)= 0.0382332737 RMS(Int)= 0.3045527436 + Iter 3: RMS(Cart)= 0.0382332737 RMS(Int)= 0.2184867403 + Iter 4: RMS(Cart)= 0.0382332737 RMS(Int)= 0.1346035949 + Iter 5: RMS(Cart)= 0.0257316804 RMS(Int)= 0.0795544385 + Iter 6: RMS(Cart)= 0.0152081331 RMS(Int)= 0.0475925625 + Iter 7: RMS(Cart)= 0.0090980974 RMS(Int)= 0.0286832506 + Iter 8: RMS(Cart)= 0.0054832729 RMS(Int)= 0.0173648514 + Iter 9: RMS(Cart)= 0.0033195756 RMS(Int)= 0.0105414615 + Iter 10: RMS(Cart)= 0.0020151729 RMS(Int)= 0.0064099187 + Iter 11: RMS(Cart)= 0.0012253609 RMS(Int)= 0.0039016081 + Iter 12: RMS(Cart)= 0.0007458563 RMS(Int)= 0.0023763061 + Iter 13: RMS(Cart)= 0.0004542698 RMS(Int)= 0.0014478519 + Iter 14: RMS(Cart)= 0.0002767806 RMS(Int)= 0.0008823589 + Iter 15: RMS(Cart)= 0.0001686773 RMS(Int)= 0.0005378076 + Iter 16: RMS(Cart)= 0.0001028107 RMS(Int)= 0.0003278276 + Iter 17: RMS(Cart)= 0.0000626696 RMS(Int)= 0.0001998420 + Iter 18: RMS(Cart)= 0.0000382031 RMS(Int)= 0.0001218264 + Iter 19: RMS(Cart)= 0.0000232891 RMS(Int)= 0.0000742685 + Iter 20: RMS(Cart)= 0.0000141976 RMS(Int)= 0.0000452765 + Iter 21: RMS(Cart)= 0.0000086553 RMS(Int)= 0.0000276022 + Iter 22: RMS(Cart)= 0.0000052766 RMS(Int)= 0.0000168274 + Iter 23: RMS(Cart)= 0.0000032168 RMS(Int)= 0.0000102587 + Iter 24: RMS(Cart)= 0.0000019611 RMS(Int)= 0.0000062541 + Iter 25: RMS(Cart)= 0.0000011956 RMS(Int)= 0.0000038128 + Iter 26: RMS(Cart)= 0.0000007289 RMS(Int)= 0.0000023244 + Iter 27: RMS(Cart)= 0.0000004444 RMS(Int)= 0.0000014171 + Iter 28: RMS(Cart)= 0.0000002709 RMS(Int)= 0.0000008639 + Iter 29: RMS(Cart)= 0.0000001652 RMS(Int)= 0.0000005267 + Iter 30: RMS(Cart)= 0.0000001007 RMS(Int)= 0.0000003211 + Iter 31: RMS(Cart)= 0.0000000614 RMS(Int)= 0.0000001957 + Iter 32: RMS(Cart)= 0.0000000374 RMS(Int)= 0.0000001193 + Iter 33: RMS(Cart)= 0.0000000228 RMS(Int)= 0.0000000728 +CONVERGED +Small eigenvalue found = 1.790e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3967 0.610336 + 2. B(C 2,C 1) 1.3838 0.643989 + 3. B(C 3,C 2) 1.4065 0.613163 + 4. B(C 4,C 3) 1.3940 0.619610 + 5. B(H 5,C 1) 1.0869 0.371628 + 6. B(H 6,C 2) 1.0850 0.369911 + 7. B(H 7,C 4) 1.0839 0.370370 + 8. B(C 8,C 3) 1.5043 0.413820 + 9. B(C 9,C 8) 1.3981 0.833152 + 10. B(H 10,C 9) 1.1172 0.371376 + 11. B(H 11,C 8) 1.0920 0.366315 + 12. B(H 12,C 9) 1.0921 0.371623 + 13. B(C 13,C 0) 1.4987 0.422450 + 14. B(H 14,C 13) 1.0856 0.367553 + 15. B(C 15,C 13) 1.3182 0.827494 + 16. B(H 16,C 15) 1.0818 0.373057 + 17. B(H 17,C 15) 1.0824 0.372047 + 18. B(C 18,C 0) 1.3977 0.614011 + 19. B(C 18,C 4) 1.3859 0.639127 + 20. B(H 19,C 18) 1.0830 0.369968 + 21. A(C 13,C 0,C 18) 119.2999 0.404672 + 22. A(C 1,C 0,C 18) 117.9229 0.432087 + 23. A(C 1,C 0,C 13) 122.7685 0.404244 + 24. A(C 0,C 1,C 2) 120.7258 0.435808 + 25. A(C 0,C 1,H 5) 120.0454 0.353855 + 26. A(C 2,C 1,H 5) 119.2234 0.357092 + 27. A(C 1,C 2,H 6) 119.1411 0.356811 + 28. A(C 1,C 2,C 3) 121.3505 0.436171 + 29. A(C 3,C 2,H 6) 119.5032 0.353854 + 30. A(C 2,C 3,C 8) 119.4482 0.403103 + 31. A(C 4,C 3,C 8) 121.4733 0.403847 + 32. A(C 2,C 3,C 4) 117.4646 0.433152 + 33. A(C 3,C 4,H 7) 119.4083 0.354556 + 34. A(H 7,C 4,C 18) 119.6497 0.356427 + 35. A(C 3,C 4,C 18) 120.9310 0.436398 + 36. A(C 3,C 8,C 9) 122.1406 0.425673 + 37. A(C 3,C 8,H 11) 115.7332 0.330766 + 38. A(C 9,C 8,H 11) 118.6981 0.372258 + 39. A(H 10,C 9,H 12) 112.7619 0.293707 + 40. A(C 8,C 9,H 10) 124.8363 0.373139 + 41. A(C 8,C 9,H 12) 122.4004 0.373182 + 42. A(C 0,C 13,H 14) 113.9835 0.332084 + 43. A(C 0,C 13,C 15) 126.9835 0.426728 + 44. A(H 14,C 13,C 15) 119.0330 0.372038 + 45. A(C 13,C 15,H 16) 123.2133 0.372992 + 46. A(C 13,C 15,H 17) 121.3574 0.372817 + 47. A(H 16,C 15,H 17) 115.4293 0.293969 + 48. A(C 0,C 18,C 4) 121.3209 0.435685 + 49. A(C 0,C 18,H 19) 119.2674 0.353946 + 50. A(C 4,C 18,H 19) 119.4063 0.356361 + 51. D(C 2,C 1,C 0,C 13) 179.9112 0.025729 + 52. D(C 2,C 1,C 0,C 18) -1.1707 0.025729 + 53. D(H 5,C 1,C 0,C 13) -0.9435 0.025729 + 54. D(H 5,C 1,C 0,C 18) 177.9747 0.025729 + 55. D(C 3,C 2,C 1,H 5) 178.5961 0.028839 + 56. D(C 3,C 2,C 1,C 0) -2.2516 0.028839 + 57. D(H 6,C 2,C 1,H 5) -0.5688 0.028839 + 58. D(H 6,C 2,C 1,C 0) 178.5835 0.028839 + 59. D(C 4,C 3,C 2,H 6) -175.0164 0.025982 + 60. D(C 4,C 3,C 2,C 1) 5.8217 0.025982 + 61. D(C 8,C 3,C 2,H 6) -9.2784 0.025982 + 62. D(C 8,C 3,C 2,C 1) 171.5597 0.025982 + 63. D(H 7,C 4,C 3,C 2) 175.1159 0.026564 + 64. D(H 7,C 4,C 3,C 8) 9.6840 0.026564 + 65. D(C 18,C 4,C 3,C 2) -6.0965 0.026564 + 66. D(C 18,C 4,C 3,C 8) -171.5283 0.026564 + 67. D(C 9,C 8,C 3,C 2) -98.1818 0.011735 C + 68. D(C 9,C 8,C 3,C 4) 66.9678 0.011735 + 69. D(H 11,C 8,C 3,C 2) 60.6244 0.011735 + 70. D(H 11,C 8,C 3,C 4) -134.2260 0.011735 + 71. D(H 10,C 9,C 8,C 3) -11.2131 0.050613 + 72. D(H 10,C 9,C 8,H 11) -169.4188 0.050613 + 73. D(H 12,C 9,C 8,C 3) 169.2402 0.050613 + 74. D(H 12,C 9,C 8,H 11) 11.0346 0.050613 + 75. D(H 14,C 13,C 0,C 1) 178.9391 0.012209 + 76. D(H 14,C 13,C 0,C 18) 0.0353 0.012209 + 77. D(C 15,C 13,C 0,C 1) -1.1044 0.012209 + 78. D(C 15,C 13,C 0,C 18) 179.9917 0.012209 + 79. D(H 16,C 15,C 13,C 0) -0.0093 0.049851 + 80. D(H 16,C 15,C 13,H 14) 179.9451 0.049851 + 81. D(H 17,C 15,C 13,C 0) -179.9966 0.049851 + 82. D(H 17,C 15,C 13,H 14) -0.0422 0.049851 + 83. D(C 4,C 18,C 0,C 1) 0.8767 0.026058 + 84. D(H 19,C 18,C 4,C 3) -177.9806 0.028376 + 85. D(H 19,C 18,C 0,C 1) -178.2728 0.026058 + 86. D(H 19,C 18,C 0,C 13) 0.6841 0.026058 + 87. D(C 0,C 18,C 4,C 3) 2.8711 0.028376 + 88. D(C 4,C 18,C 0,C 13) 179.8336 0.026058 + 89. D(C 0,C 18,C 4,H 7) -178.3442 0.028376 + 90. D(H 19,C 18,C 4,H 7) 0.8042 0.028376 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.407145 -1.340438 0.003813 + C -0.884302 -0.893513 0.292302 + C -1.135367 0.449728 0.510531 + C -0.098298 1.399796 0.496123 + C 1.172783 0.958604 0.131483 + H -1.708366 -1.600955 0.333909 + H -2.152168 0.771612 0.709809 + H 1.977675 1.677762 0.032371 + C -0.436549 2.864727 0.547184 + C -0.484024 3.657674 -0.603345 + H -0.113216 3.344893 -1.609741 + H -0.980618 3.195075 1.434552 + H -0.891959 4.670743 -0.599432 + C 0.730924 -2.783586 -0.238305 + H 1.775622 -2.968917 -0.468001 + C -0.105449 -3.801596 -0.197465 + H -1.158631 -3.694639 0.025190 + H 0.228821 -4.813188 -0.388453 + C 1.425890 -0.387299 -0.081085 + H 2.430086 -0.706484 -0.331440 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.769392 -2.533062 0.007205 + 1 C 6.0000 0 12.011 -1.671088 -1.688495 0.552371 + 2 C 6.0000 0 12.011 -2.145532 0.849862 0.964763 + 3 C 6.0000 0 12.011 -0.185757 2.645232 0.937537 + 4 C 6.0000 0 12.011 2.216239 1.811500 0.248467 + 5 H 1.0000 0 1.008 -3.228345 -3.025366 0.630996 + 6 H 1.0000 0 1.008 -4.067008 1.458135 1.341344 + 7 H 1.0000 0 1.008 3.737264 3.170511 0.061173 + 8 C 6.0000 0 12.011 -0.824958 5.413549 1.034027 + 9 C 6.0000 0 12.011 -0.914672 6.912003 -1.140157 + 10 H 1.0000 0 1.008 -0.213947 6.320931 -3.041970 + 11 H 1.0000 0 1.008 -1.853099 6.037816 2.710911 + 12 H 1.0000 0 1.008 -1.685558 8.826424 -1.132762 + 13 C 6.0000 0 12.011 1.381247 -5.260215 -0.450331 + 14 H 1.0000 0 1.008 3.355439 -5.610440 -0.884395 + 15 C 6.0000 0 12.011 -0.199269 -7.183975 -0.373154 + 16 H 1.0000 0 1.008 -2.189495 -6.981855 0.047603 + 17 H 1.0000 0 1.008 0.432409 -9.095607 -0.734070 + 18 C 6.0000 0 12.011 2.694541 -0.731889 -0.153228 + 19 H 1.0000 0 1.008 4.592197 -1.335060 -0.626330 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396374380307 0.00000000 0.00000000 + C 2 1 0 1.381764249218 120.88021516 0.00000000 + C 3 2 1 1.395116150532 120.99833272 0.00000000 + C 4 3 2 1.392269017648 118.27607402 0.45028587 + H 2 1 3 1.081421981399 120.00724214 179.87199388 + H 3 2 1 1.082682904625 119.55920509 180.07216896 + H 5 4 3 1.082345044533 119.62285419 179.75217939 + C 4 3 2 1.502149160685 120.10074929 177.68908296 + C 9 4 3 1.311660512791 124.53087211 229.09091251 + H 10 9 4 1.081607058061 122.30664601 357.52444408 + H 9 4 3 1.085342183371 115.59054298 44.78909585 + H 10 9 4 1.081425722414 121.79359722 177.95059978 + C 1 2 3 1.496530796072 122.90170087 179.80297918 + H 14 1 2 1.084423502257 114.15064877 179.48468108 + C 14 1 2 1.313515338768 126.89578439 359.44114705 + H 16 14 1 1.080377720839 123.12765416 0.00000000 + H 16 14 1 1.081115669766 121.27649522 180.00335463 + C 5 4 3 1.383826882305 120.68758119 359.27407705 + H 19 5 4 1.082641149110 119.49072951 180.46695127 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638765159205 0.00000000 0.00000000 + C 2 1 0 2.611156012666 120.88021516 0.00000000 + C 3 2 1 2.636387449515 120.99833272 0.00000000 + C 4 3 2 2.631007148097 118.27607402 0.45028587 + H 2 1 3 2.043591380047 120.00724214 179.87199388 + H 3 2 1 2.045974179619 119.55920509 180.07216896 + H 5 4 3 2.045335716574 119.62285419 179.75217939 + C 4 3 2 2.838650525994 120.10074929 177.68908296 + C 9 4 3 2.478679149854 124.53087211 229.09091251 + H 10 9 4 2.043941124251 122.30664601 357.52444408 + H 9 4 3 2.050999488164 115.59054298 44.78909585 + H 10 9 4 2.043598449541 121.79359722 177.95059978 + C 1 2 3 2.828033355555 122.90170087 179.80297918 + H 14 1 2 2.049263432454 114.15064877 179.48468108 + C 14 1 2 2.482184262976 126.89578439 359.44114705 + H 16 14 1 2.041618013577 123.12765416 0.00000000 + H 16 14 1 2.043012534948 121.27649522 180.00335463 + C 5 4 3 2.615053824314 120.68758119 359.27407705 + H 19 5 4 2.045895273132 119.49072951 180.46695127 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.1907011676 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.704e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.642017952792 Eh + Energy Change : -379.642017952792 Eh + MAX-DP : 0.046721102083 + RMS-DP : 0.002195515334 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.664265950770 Eh + Energy Change : -0.022247997978 Eh + MAX-DP : 0.043527297401 + RMS-DP : 0.002102489238 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.683878593991 Eh + Energy Change : -0.019612643221 Eh + MAX-DP : 0.118223817985 + RMS-DP : 0.005807797962 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.095498870113 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.764840930860 Eh + Energy Change : -0.080962336869 Eh + MAX-DP : 0.058516313965 + RMS-DP : 0.002548837354 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.038836467349 + DIIS coefficients: + -0.55623 1.55623 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.753596769162 Eh + Energy Change : 0.011244161698 Eh + MAX-DP : 0.015560893474 + RMS-DP : 0.000695566412 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.011121369765 + DIIS coefficients: + -0.02973 -0.26754 1.29727 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.751912652406 Eh + Energy Change : 0.001684116756 Eh + MAX-DP : 0.006125630921 + RMS-DP : 0.000324515722 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004424504833 + DIIS coefficients: + 0.02801 -0.03504 -0.60695 1.61397 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.753307556470 Eh + Energy Change : -0.001394904065 Eh + MAX-DP : 0.004000076351 + RMS-DP : 0.000180001940 + Orbital gradient : 0.002093720767 + Orbital Rotation : 0.002093720767 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.753623508029 Eh + Energy Change : -0.000315951559 Eh + MAX-DP : 0.000885018835 + RMS-DP : 0.000044515232 + Orbital gradient : 0.000334988796 + Orbital Rotation : 0.000571790186 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.753626445550 Eh + Energy Change : -0.000002937521 Eh + MAX-DP : 0.001040916413 + RMS-DP : 0.000047316629 + Orbital gradient : 0.000188550137 + Orbital Rotation : 0.000524212020 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.753627536470 Eh + Energy Change : -0.000001090920 Eh + MAX-DP : 0.000079462732 + RMS-DP : 0.000005522183 + Orbital gradient : 0.000037184609 + Orbital Rotation : 0.000056893758 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.753627557910 Eh + Energy Change : -0.000000021440 Eh + MAX-DP : 0.000039321926 + RMS-DP : 0.000002257963 + Orbital gradient : 0.000016739035 + Orbital Rotation : 0.000024398528 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 11 ! + ---------------------------- + Total Energy : -379.753627563259 Eh + Energy Change : -0.000000005349 Eh + MAX-DP : 0.000013291787 + RMS-DP : 0.000000765172 + Orbital gradient : 0.000002552927 + Orbital Rotation : 0.000006922936 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.75362756 Eh -10333.62156 eV + +Components: +Nuclear Repulsion : 450.19070117 Eh 12250.31177 eV +Electronic Energy : -829.94432873 Eh -22583.93333 eV +One Electron Energy: -1408.55210249 Eh -38328.65130 eV +Two Electron Energy: 578.60777376 Eh 15744.71797 eV + +Virial components: +Potential Energy : -756.33546329 Eh -20580.93427 eV +Kinetic Energy : 376.58183573 Eh 10247.31271 eV +Virial Ratio : 2.00842258 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3544e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.4003e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7646e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.9143e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7439e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039828 -300.4090 + 1 2.0000 -11.039113 -300.3895 + 2 2.0000 -11.031441 -300.1808 + 3 2.0000 -11.030082 -300.1438 + 4 2.0000 -11.028216 -300.0930 + 5 2.0000 -11.027701 -300.0790 + 6 2.0000 -11.027070 -300.0618 + 7 2.0000 -11.026536 -300.0473 + 8 2.0000 -11.020165 -299.8739 + 9 2.0000 -11.016775 -299.7817 + 10 2.0000 -1.102796 -30.0086 + 11 2.0000 -1.023551 -27.8522 + 12 2.0000 -0.973810 -26.4987 + 13 2.0000 -0.957264 -26.0485 + 14 2.0000 -0.911759 -24.8102 + 15 2.0000 -0.798712 -21.7341 + 16 2.0000 -0.770738 -20.9728 + 17 2.0000 -0.730932 -19.8897 + 18 2.0000 -0.707102 -19.2412 + 19 2.0000 -0.632586 -17.2135 + 20 2.0000 -0.602660 -16.3992 + 21 2.0000 -0.576343 -15.6831 + 22 2.0000 -0.560849 -15.2615 + 23 2.0000 -0.550053 -14.9677 + 24 2.0000 -0.530600 -14.4384 + 25 2.0000 -0.516248 -14.0478 + 26 2.0000 -0.496252 -13.5037 + 27 2.0000 -0.464513 -12.6400 + 28 2.0000 -0.449958 -12.2440 + 29 2.0000 -0.427134 -11.6229 + 30 2.0000 -0.414398 -11.2763 + 31 2.0000 -0.359045 -9.7701 + 32 2.0000 -0.302472 -8.2307 + 33 2.0000 -0.282818 -7.6959 + 34 2.0000 -0.238757 -6.4969 + 35 0.0000 0.220512 6.0004 + 36 0.0000 0.273068 7.4306 + 37 0.0000 0.291173 7.9232 + 38 0.0000 0.366905 9.9840 + 39 0.0000 0.516096 14.0437 + 40 0.0000 0.568588 15.4721 + 41 0.0000 0.597778 16.2664 + 42 0.0000 0.626496 17.0478 + 43 0.0000 0.639402 17.3990 + 44 0.0000 0.674241 18.3470 + 45 0.0000 0.683247 18.5921 + 46 0.0000 0.689134 18.7523 + 47 0.0000 0.712850 19.3976 + 48 0.0000 0.721862 19.6429 + 49 0.0000 0.760632 20.6978 + 50 0.0000 0.825270 22.4567 + 51 0.0000 0.858328 23.3563 + 52 0.0000 0.883109 24.0306 + 53 0.0000 0.895514 24.3682 + 54 0.0000 0.926283 25.2054 + 55 0.0000 0.933303 25.3965 + 56 0.0000 0.968338 26.3498 + 57 0.0000 1.032118 28.0854 + 58 0.0000 1.127722 30.6869 + 59 0.0000 1.155340 31.4384 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03983 -11.03911 -11.03144 -11.03008 -11.02822 -11.02770 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.047166 -0.990773 -0.016496 0.000266 -0.009102 -0.006404 + 0C 2s -0.001783 -0.036227 0.005230 0.000053 -0.006612 -0.003403 + 0C 1pz -0.000034 -0.000064 -0.000646 -0.000000 -0.000864 -0.000331 + 0C 1px 0.000039 0.000079 0.000722 -0.000007 0.003942 0.001400 + 0C 1py -0.000203 -0.001044 -0.004082 0.000001 -0.001270 -0.000672 + 1C 1s -0.002332 -0.011819 0.004648 -0.003749 0.924073 0.359135 + 1C 2s 0.000454 0.006721 0.000036 -0.000147 0.031479 0.020087 + 1C 1pz -0.000051 -0.000932 -0.000011 -0.000015 -0.000340 0.000621 + 1C 1px 0.000182 0.004174 0.000066 -0.000037 0.001053 -0.000348 + 1C 1py -0.000041 -0.001381 0.000010 -0.000019 -0.000745 0.004416 + 2C 1s 0.009024 0.001626 0.001553 -0.012158 0.356872 -0.923025 + 2C 2s -0.006783 0.000235 0.000088 -0.000311 0.006288 -0.036610 + 2C 1pz 0.000140 -0.000012 -0.000009 0.000034 0.000638 0.000385 + 2C 1px -0.003378 0.000208 0.000045 -0.000079 -0.000513 -0.001271 + 2C 1py -0.002994 0.000157 -0.000014 -0.000156 0.003879 0.002065 + 3C 1s 0.990848 -0.047287 -0.000292 0.013795 -0.000843 0.007900 + 3C 2s 0.036135 -0.001672 -0.000036 -0.005167 -0.002086 0.006787 + 3C 1pz -0.001190 0.000037 -0.000000 -0.000030 -0.000055 0.000029 + 3C 1px 0.000024 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-0.112298 -0.049591 -0.021095 0.032000 -0.277497 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001092 + 1 C : -0.062420 + 2 C : -0.063031 + 3 C : 0.002366 + 4 C : -0.065232 + 5 H : 0.062733 + 6 H : 0.060786 + 7 H : 0.062988 + 8 C : -0.057467 + 9 C : -0.113247 + 10 H : 0.057128 + 11 H : 0.061111 + 12 H : 0.058059 + 13 C : -0.056425 + 14 H : 0.060131 + 15 C : -0.131703 + 16 H : 0.061517 + 17 H : 0.063756 + 18 C : -0.062847 + 19 H : 0.060706 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.116764 s : 3.116764 + pz : 0.991583 p : 2.882145 + px : 0.954027 + py : 0.936535 + 1 C s : 3.126154 s : 3.126154 + pz : 1.000163 p : 2.936266 + px : 0.969132 + py : 0.966972 + 2 C s : 3.129007 s : 3.129007 + pz : 1.006801 p : 2.934024 + px : 0.971290 + py : 0.955933 + 3 C s : 3.123844 s : 3.123844 + pz : 0.981694 p : 2.873790 + px : 0.956929 + py : 0.935166 + 4 C s : 3.126706 s : 3.126706 + pz : 0.997457 p : 2.938526 + px : 0.972866 + py : 0.968204 + 5 H s : 0.937267 s : 0.937267 + 6 H s : 0.939214 s : 0.939214 + 7 H s : 0.937012 s : 0.937012 + 8 C s : 3.163246 s : 3.163246 + pz : 0.967258 p : 2.894221 + px : 0.990494 + py : 0.936469 + 9 C s : 3.176189 s : 3.176189 + pz : 0.955356 p : 2.937058 + px : 0.992855 + py : 0.988848 + 10 H s : 0.942872 s : 0.942872 + 11 H s : 0.938889 s : 0.938889 + 12 H s : 0.941941 s : 0.941941 + 13 C s : 3.134054 s : 3.134054 + pz : 0.991063 p : 2.922371 + px : 0.986030 + py : 0.945278 + 14 H s : 0.939869 s : 0.939869 + 15 C s : 3.142338 s : 3.142338 + pz : 1.011158 p : 2.989365 + px : 0.990669 + py : 0.987539 + 16 H s : 0.938483 s : 0.938483 + 17 H s : 0.936244 s : 0.936244 + 18 C s : 3.127921 s : 3.127921 + pz : 1.001572 p : 2.934927 + px : 0.974958 + py : 0.958397 + 19 H s : 0.939294 s : 0.939294 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0002 B( 0-C , 2-C ) : -0.0592 B( 0-C , 4-C ) : -0.0578 +B( 0-C , 5-H ) : -0.0506 B( 0-C , 13-C ) : 0.8072 B( 0-C , 14-H ) : -0.0530 +B( 0-C , 18-C ) : 1.0095 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0314 +B( 1-C , 3-C ) : -0.0567 B( 1-C , 5-H ) : 0.7876 B( 1-C , 6-H ) : -0.0530 +B( 1-C , 18-C ) : -0.0663 B( 2-C , 3-C ) : 0.9925 B( 2-C , 4-C ) : -0.0669 +B( 2-C , 5-H ) : -0.0522 B( 2-C , 6-H ) : 0.7874 B( 2-C , 8-C ) : -0.0546 +B( 3-C , 4-C ) : 1.0062 B( 3-C , 6-H ) : -0.0519 B( 3-C , 7-H ) : -0.0525 +B( 3-C , 8-C ) : 0.7863 B( 3-C , 11-H ) : -0.0519 B( 3-C , 18-C ) : -0.0590 +B( 4-C , 7-H ) : 0.7885 B( 4-C , 8-C ) : -0.0545 B( 4-C , 18-C ) : 1.0226 +B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0519 B( 8-C , 9-C ) : 1.1396 +B( 8-C , 11-H ) : 0.7721 B( 9-C , 10-H ) : 0.7653 B( 9-C , 11-H ) : -0.0517 +B( 9-C , 12-H ) : 0.7753 B( 10-H , 12-H ) : -0.0520 B( 13-C , 14-H ) : 0.7848 +B( 13-C , 15-C ) : 1.2039 B( 13-C , 17-H ) : -0.0508 B( 13-C , 18-C ) : -0.0585 +B( 14-H , 15-C ) : -0.0584 B( 15-C , 16-H ) : 0.7839 B( 15-C , 17-H ) : 0.7879 +B( 18-C , 19-H ) : 0.7887 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008028 + 1 C : -0.033492 + 2 C : -0.034507 + 3 C : 0.011201 + 4 C : -0.036147 + 5 H : 0.031408 + 6 H : 0.029043 + 7 H : 0.030828 + 8 C : -0.025550 + 9 C : -0.057763 + 10 H : 0.028697 + 11 H : 0.029537 + 12 H : 0.028071 + 13 C : -0.022555 + 14 H : 0.028435 + 15 C : -0.075859 + 16 H : 0.032156 + 17 H : 0.033285 + 18 C : -0.033928 + 19 H : 0.029115 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.012873 s : 3.012873 + pz : 0.993088 p : 2.979099 + px : 1.004758 + py : 0.981254 + 1 C s : 3.008507 s : 3.008507 + pz : 1.002871 p : 3.024985 + px : 1.009986 + py : 1.012127 + 2 C s : 3.011717 s : 3.011717 + pz : 1.008437 p : 3.022791 + px : 1.005667 + py : 1.008686 + 3 C s : 3.018542 s : 3.018542 + pz : 0.985302 p : 2.970257 + px : 1.005265 + py : 0.979690 + 4 C s : 3.008682 s : 3.008682 + pz : 1.002055 p : 3.027465 + px : 1.012717 + py : 1.012693 + 5 H s : 0.968592 s : 0.968592 + 6 H s : 0.970957 s : 0.970957 + 7 H s : 0.969172 s : 0.969172 + 8 C s : 3.045746 s : 3.045746 + pz : 1.003032 p : 2.979804 + px : 0.997136 + py : 0.979636 + 9 C s : 3.047143 s : 3.047143 + pz : 0.994571 p : 3.010619 + px : 0.998733 + py : 1.017315 + 10 H s : 0.971303 s : 0.971303 + 11 H s : 0.970463 s : 0.970463 + 12 H s : 0.971929 s : 0.971929 + 13 C s : 3.015454 s : 3.015454 + pz : 0.992227 p : 3.007101 + px : 1.019495 + py : 0.995378 + 14 H s : 0.971565 s : 0.971565 + 15 C s : 3.009547 s : 3.009547 + pz : 1.013138 p : 3.066313 + px : 1.025133 + py : 1.028042 + 16 H s : 0.967844 s : 0.967844 + 17 H s : 0.966715 s : 0.966715 + 18 C s : 3.010240 s : 3.010240 + pz : 1.003606 p : 3.023689 + px : 1.008589 + py : 1.011494 + 19 H s : 0.970885 s : 0.970885 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3941 B( 0-C , 3-C ) : 0.1098 B( 0-C , 13-C ) : 1.0472 +B( 0-C , 18-C ) : 1.4106 B( 1-C , 2-C ) : 1.4722 B( 1-C , 4-C ) : 0.1061 +B( 1-C , 5-H ) : 0.9765 B( 2-C , 3-C ) : 1.3951 B( 2-C , 6-H ) : 0.9796 +B( 2-C , 18-C ) : 0.1091 B( 3-C , 4-C ) : 1.4230 B( 3-C , 8-C ) : 1.0243 +B( 4-C , 7-H ) : 0.9792 B( 4-C , 18-C ) : 1.4495 B( 8-C , 9-C ) : 1.9709 +B( 8-C , 11-H ) : 0.9754 B( 9-C , 10-H ) : 0.9868 B( 9-C , 12-H ) : 0.9871 +B( 13-C , 14-H ) : 0.9761 B( 13-C , 15-C ) : 1.9515 B( 15-C , 16-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9842 B( 18-C , 19-H ) : 0.9786 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03983 -11.03911 -11.03144 -11.03008 -11.02822 -11.02770 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.2 99.6 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 86.6 13.1 + 2 C s 0.0 0.0 0.0 0.0 12.9 86.5 + 3 C s 99.6 0.2 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.1 0.1 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.2 0.2 + + 6 7 8 9 10 11 + -11.02707 -11.02654 -11.02016 -11.01677 -1.10280 -1.02355 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.9 11.8 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.1 0.0 0.0 0.0 12.3 1.5 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.2 + 2 C s 0.5 0.0 0.0 0.0 11.9 2.7 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.4 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.4 + 3 C s 0.0 0.0 0.0 0.0 13.8 13.1 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.1 + 4 C s 9.7 90.0 0.0 0.0 12.0 3.2 + 4 C px 0.0 0.0 0.0 0.0 1.0 1.0 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.6 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 8 C s 0.0 0.0 0.0 0.0 2.4 9.7 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.4 + 9 C s 0.0 0.0 99.9 0.0 0.5 3.9 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.5 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.4 +10 H s 0.0 0.0 0.0 0.0 0.1 0.6 +11 H s 0.0 0.0 0.0 0.0 0.3 1.5 +12 H s 0.0 0.0 0.0 0.0 0.0 0.5 +13 C s 0.0 0.0 0.0 0.1 3.1 18.7 +13 C px 0.0 0.0 0.0 0.0 0.1 0.7 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 3.0 +15 C s 0.0 0.0 0.0 99.8 0.8 10.8 +15 C px 0.0 0.0 0.0 0.0 0.1 0.7 +15 C py 0.0 0.0 0.0 0.0 0.2 1.4 +16 H s 0.0 0.0 0.0 0.0 0.1 1.7 +17 H s 0.0 0.0 0.0 0.0 0.1 1.5 +18 C s 89.6 9.8 0.0 0.0 12.3 1.1 +18 C px 0.0 0.0 0.0 0.0 1.5 0.2 +18 C py 0.0 0.0 0.0 0.0 0.1 2.0 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97381 -0.95726 -0.91176 -0.79871 -0.77074 -0.73093 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.6 0.0 9.4 4.5 1.7 0.0 + 0 C pz 0.0 0.2 0.0 0.2 0.2 0.1 + 0 C px 0.0 5.9 0.0 2.8 9.8 0.1 + 0 C py 3.4 0.1 0.6 1.7 0.8 3.8 + 1 C s 1.8 17.5 2.7 4.5 4.2 0.4 + 1 C pz 0.0 0.1 0.1 0.1 0.3 0.0 + 1 C px 0.1 0.4 1.1 1.4 1.5 0.0 + 1 C py 0.2 1.5 1.1 0.2 7.4 0.4 + 2 C s 0.2 17.9 2.9 0.0 10.9 0.6 + 2 C pz 0.0 0.0 0.0 0.1 0.1 0.0 + 2 C px 0.0 0.0 0.4 0.4 1.3 0.2 + 2 C py 1.1 1.8 1.5 6.3 0.9 0.0 + 3 C s 2.0 0.0 7.4 5.3 1.2 0.2 + 3 C pz 0.0 0.1 0.0 0.3 0.2 0.5 + 3 C px 0.3 5.3 0.2 2.4 8.8 1.2 + 3 C py 2.9 0.5 1.9 1.2 1.8 4.1 + 4 C s 1.1 15.0 4.9 4.5 3.3 1.2 + 4 C pz 0.0 0.1 0.1 0.2 0.3 0.1 + 4 C px 0.2 0.4 0.9 1.8 1.0 0.7 + 4 C py 1.5 1.0 0.7 0.5 6.1 1.4 + 5 H s 0.1 3.7 0.5 2.6 2.7 0.4 + 6 H s 0.0 3.8 0.6 0.0 7.2 0.0 + 7 H s 0.1 3.3 1.0 2.3 2.3 0.6 + 8 C s 17.5 0.1 5.9 2.0 0.4 9.0 + 8 C pz 0.8 0.0 1.3 1.8 0.1 3.5 + 8 C px 0.0 0.1 0.2 0.0 0.6 0.5 + 8 C py 0.1 0.0 3.6 4.0 0.6 0.2 + 9 C s 13.2 0.2 16.5 8.0 1.3 6.7 + 9 C pz 1.1 0.0 0.5 0.4 0.1 4.3 + 9 C py 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2.5 1.8 4.6 0.3 +13 C pz 0.0 0.1 0.1 0.0 0.0 0.0 +13 C px 0.7 0.8 1.6 1.0 1.5 0.1 +13 C py 2.5 1.5 0.0 2.9 0.2 0.5 +14 H s 5.4 0.6 4.9 1.6 5.4 0.2 +15 C s 1.3 0.3 0.1 18.6 0.4 0.8 +15 C pz 0.0 0.1 0.1 0.1 0.1 0.0 +15 C px 0.5 1.0 0.7 5.5 0.1 0.1 +15 C py 0.0 1.2 2.0 1.0 2.3 0.0 +16 H s 1.3 0.7 0.7 18.9 0.1 0.7 +17 H s 0.5 3.0 2.8 6.4 2.9 0.2 +18 C s 0.2 1.7 3.1 0.0 0.8 3.2 +18 C pz 0.0 0.0 0.1 0.1 0.4 0.0 +18 C px 0.7 0.9 2.7 0.6 2.3 0.2 +18 C py 2.4 0.5 1.1 0.3 2.4 0.1 +19 H s 0.0 2.2 8.5 1.0 6.0 2.1 + + 48 49 50 51 52 53 + 0.72186 0.76063 0.82527 0.85833 0.88311 0.89551 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.4 0.5 6.4 0.1 0.1 0.7 + 0 C pz 0.0 0.1 0.2 0.2 0.1 0.3 + 0 C px 0.2 3.2 0.8 7.4 1.6 4.9 + 0 C py 0.0 0.2 9.2 0.9 0.5 0.3 + 1 C s 6.5 10.1 2.0 0.0 1.0 7.4 + 1 C pz 0.1 0.1 0.2 0.3 0.0 0.0 + 1 C px 0.1 1.2 3.4 2.9 7.5 0.3 + 1 C py 3.0 0.3 0.5 4.3 8.9 0.3 + 2 C s 0.8 13.7 1.0 8.5 0.7 0.0 + 2 C pz 0.0 0.0 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C pz 0.0 0.0 0.1 0.3 0.0 0.0 +15 C px 0.2 0.5 2.4 0.9 0.9 2.4 +15 C py 0.3 5.1 0.3 8.9 1.0 0.9 +16 H s 5.6 3.4 1.2 1.8 0.0 1.1 +17 H s 5.0 7.8 1.1 4.9 0.0 0.0 +18 C s 10.8 13.0 0.0 7.8 0.0 0.0 +18 C pz 0.1 0.0 0.1 0.0 0.5 0.3 +18 C px 0.0 0.0 7.6 1.5 6.0 0.1 +18 C py 1.9 0.8 1.6 0.0 0.7 12.0 +19 H s 4.8 3.1 2.8 0.1 4.8 0.9 + + 54 55 56 57 58 59 + 0.92628 0.93330 0.96834 1.03212 1.12772 1.15534 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.5 8.3 1.6 0.7 0.2 2.1 + 0 C pz 0.0 0.0 0.0 0.0 0.4 0.5 + 0 C px 1.3 0.0 1.1 0.1 17.9 1.8 + 0 C py 0.5 0.1 7.9 0.4 1.2 11.7 + 1 C s 0.3 0.4 1.6 1.0 0.0 3.2 + 1 C pz 0.4 0.3 0.0 0.1 0.5 0.1 + 1 C px 0.8 6.2 0.0 0.2 4.8 8.2 + 1 C py 7.7 1.3 0.6 1.9 7.9 3.5 + 2 C s 3.6 0.3 0.2 0.3 0.2 2.4 + 2 C pz 0.0 0.0 0.2 0.1 0.1 0.3 + 2 C px 2.2 1.9 1.4 1.4 0.3 9.1 + 2 C py 3.6 4.5 0.7 7.6 8.7 0.6 + 3 C s 1.5 8.7 0.3 0.1 0.1 2.3 + 3 C pz 1.2 0.1 0.9 0.2 0.4 0.3 + 3 C px 1.3 0.2 5.1 8.1 9.1 0.2 + 3 C py 3.3 1.0 4.2 2.8 0.0 10.0 + 4 C s 1.1 1.3 1.3 0.0 0.0 3.0 + 4 C pz 0.0 0.5 0.3 0.3 0.7 0.1 + 4 C px 1.7 2.7 4.4 0.7 6.3 4.9 + 4 C py 0.0 4.9 0.2 9.2 3.3 4.9 + 5 H s 0.3 1.1 1.3 0.0 0.0 2.3 + 6 H s 0.5 0.4 1.3 0.0 0.0 1.9 + 7 H s 0.1 0.1 0.2 0.8 0.1 1.8 + 8 C s 2.6 1.1 0.0 0.1 0.0 0.4 + 8 C pz 18.6 3.9 1.9 0.4 0.2 0.0 + 8 C px 3.2 0.5 0.0 0.6 0.2 0.1 + 8 C py 0.4 13.3 5.0 0.1 0.2 1.7 + 9 C s 1.5 2.2 0.7 0.0 0.0 0.0 + 9 C pz 2.0 13.0 3.4 0.0 0.1 0.2 + 9 C px 1.9 0.2 0.0 0.1 0.0 0.0 + 9 C py 14.0 0.5 0.2 0.2 0.0 0.0 +10 H s 0.5 2.6 0.5 0.0 0.0 0.1 +11 H s 6.6 0.1 0.1 0.3 0.1 0.0 +12 H s 5.4 0.1 0.0 0.1 0.0 0.0 +13 C s 0.1 0.1 0.0 6.2 1.5 0.1 +13 C pz 0.1 0.1 0.9 0.0 0.1 0.1 +13 C px 1.3 0.8 9.4 7.1 7.1 0.0 +13 C py 0.0 1.3 8.7 14.9 3.3 4.6 +14 H s 0.6 0.3 6.4 0.1 1.2 0.0 +15 C s 0.1 0.1 0.0 7.1 2.7 0.3 +15 C pz 0.0 0.1 0.8 0.1 0.0 0.0 +15 C px 0.0 1.0 9.8 10.0 1.9 1.6 +15 C py 1.2 1.1 4.7 9.9 4.7 0.1 +16 H s 0.2 0.4 6.5 0.8 0.0 0.5 +17 H s 0.5 1.2 4.9 0.1 0.2 0.1 +18 C s 0.2 0.7 0.7 2.6 0.5 2.3 +18 C pz 0.1 0.0 0.0 0.1 0.0 0.6 +18 C px 3.3 1.9 0.6 0.1 3.3 8.3 +18 C py 0.8 8.7 0.1 3.3 10.3 1.6 +19 H s 2.8 0.3 0.1 0.0 0.0 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9989 6.0000 0.0011 3.9797 3.9797 -0.0000 + 1 C 6.0624 6.0000 -0.0624 3.9785 3.9785 -0.0000 + 2 C 6.0630 6.0000 -0.0630 3.9770 3.9770 0.0000 + 3 C 5.9976 6.0000 0.0024 3.9768 3.9768 0.0000 + 4 C 6.0652 6.0000 -0.0652 3.9778 3.9778 -0.0000 + 5 H 0.9373 1.0000 0.0627 0.9961 0.9961 0.0000 + 6 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + 7 H 0.9370 1.0000 0.0630 0.9960 0.9960 0.0000 + 8 C 6.0575 6.0000 -0.0575 3.9622 3.9622 -0.0000 + 9 C 6.1132 6.0000 -0.1132 3.9618 3.9618 -0.0000 + 10 H 0.9429 1.0000 0.0571 0.9967 0.9967 -0.0000 + 11 H 0.9389 1.0000 0.0611 0.9963 0.9963 0.0000 + 12 H 0.9419 1.0000 0.0581 0.9966 0.9966 0.0000 + 13 C 6.0564 6.0000 -0.0564 3.9758 3.9758 0.0000 + 14 H 0.9399 1.0000 0.0601 0.9964 0.9964 0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9748 3.9748 -0.0000 + 16 H 0.9385 1.0000 0.0615 0.9962 0.9962 -0.0000 + 17 H 0.9362 1.0000 0.0638 0.9959 0.9959 -0.0000 + 18 C 6.0628 6.0000 -0.0628 3.9781 3.9781 0.0000 + 19 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3852 B( 0-C , 3-C ) : 0.1099 B( 0-C , 13-C ) : 1.0333 +B( 0-C , 18-C ) : 1.4015 B( 1-C , 2-C ) : 1.4628 B( 1-C , 4-C ) : 0.1059 +B( 1-C , 5-H ) : 0.9687 B( 2-C , 3-C ) : 1.3855 B( 2-C , 6-H ) : 0.9710 +B( 2-C , 18-C ) : 0.1089 B( 3-C , 4-C ) : 1.4140 B( 3-C , 8-C ) : 1.0080 +B( 4-C , 7-H ) : 0.9708 B( 4-C , 18-C ) : 1.4401 B( 8-C , 9-C ) : 1.9545 +B( 8-C , 11-H ) : 0.9648 B( 9-C , 10-H ) : 0.9756 B( 9-C , 12-H ) : 0.9760 +B( 13-C , 14-H ) : 0.9680 B( 13-C , 15-C ) : 1.9435 B( 15-C , 16-H ) : 0.9741 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.398 sec +Sum of individual times .... 7.207 sec ( 97.4%) + +Fock matrix formation .... 7.190 sec ( 97.2%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.753627563994 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002665166 -0.000745002 0.000335805 + 2 C : 0.002427430 -0.001426061 -0.000787484 + 3 C : -0.004818768 -0.003234811 -0.011056672 + 4 C : 0.000391817 0.007909037 0.026971162 + 5 C : -0.000704399 0.000296517 -0.007906674 + 6 H : -0.003562088 -0.003608266 0.000483287 + 7 H : -0.002034850 -0.000136878 -0.000435608 + 8 H : 0.000531206 0.001001513 -0.000514869 + 9 C : 0.030162970 -0.055525312 0.091575126 + 10 C : -0.013746707 0.054077549 -0.063067528 + 11 H : 0.005054447 -0.000795694 -0.030457392 + 12 H : -0.010246317 -0.005001869 0.001812208 + 13 H : -0.002954180 0.007285023 -0.006842819 + 14 C : 0.003279032 0.003700561 -0.000169671 + 15 H : 0.001039617 0.000370168 -0.000161399 + 16 C : -0.003627117 -0.004726003 0.000087337 + 17 H : -0.001254810 -0.000314329 0.000165387 + 18 H : -0.000100608 -0.001211599 -0.000110259 + 19 C : 0.002452746 0.002097284 -0.000153146 + 20 H : 0.000375746 -0.000011830 0.000233208 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1476410026 +RMS gradient ... 0.0190603715 +MAX gradient ... 0.0915751264 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.895 sec + +One electron gradient .... 0.050 sec ( 2.7%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.745 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.753627564 Eh +Current gradient norm .... 0.147641003 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.948824057 +Lowest eigenvalues of augmented Hessian: + -0.028685024 0.012022515 0.020794244 0.021493499 0.023767091 +Length of the computed step .... 0.332838499 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.028685 + iter: 1 x= -0.035730 g= 2.949993 f(x)= 0.020781 + iter: 2 x= -0.037562 g= 1.997848 f(x)= 0.003660 + iter: 3 x= -0.037652 g= 1.822691 f(x)= 0.000164 + iter: 4 x= -0.037652 g= 1.814665 f(x)= 0.000000 + iter: 5 x= -0.037652 g= 1.814647 f(x)= 0.000000 + iter: 6 x= -0.037652 g= 1.814647 f(x)= 0.000000 +The output lambda is .... -0.037652 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0535841737 RMS(Int)= 0.0316283851 + Iter 1: RMS(Cart)= 0.0022968437 RMS(Int)= 0.0012359854 + Iter 2: RMS(Cart)= 0.0001479645 RMS(Int)= 0.0001207840 + Iter 3: RMS(Cart)= 0.0000145866 RMS(Int)= 0.0000102973 + Iter 4: RMS(Cart)= 0.0000013896 RMS(Int)= 0.0000009779 + Iter 5: RMS(Cart)= 0.0000001029 RMS(Int)= 0.0000000902 + Iter 6: RMS(Cart)= 0.0000000094 RMS(Int)= 0.0000000080 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000734223 RMS(Int)= 0.0001863157 + Iter 1: RMS(Cart)= 0.0000381127 RMS(Int)= 0.0000967154 + Iter 2: RMS(Cart)= 0.0000197841 RMS(Int)= 0.0000502046 + Iter 3: RMS(Cart)= 0.0000102699 RMS(Int)= 0.0000260611 + Iter 4: RMS(Cart)= 0.0000053311 RMS(Int)= 0.0000135283 + Iter 5: RMS(Cart)= 0.0000027673 RMS(Int)= 0.0000070225 + Iter 6: RMS(Cart)= 0.0000014365 RMS(Int)= 0.0000036454 + Iter 7: RMS(Cart)= 0.0000007457 RMS(Int)= 0.0000018923 + Iter 8: RMS(Cart)= 0.0000003871 RMS(Int)= 0.0000009823 + Iter 9: RMS(Cart)= 0.0000002009 RMS(Int)= 0.0000005099 + Iter 10: RMS(Cart)= 0.0000001043 RMS(Int)= 0.0000002647 + Iter 11: RMS(Cart)= 0.0000000541 RMS(Int)= 0.0000001374 + Iter 12: RMS(Cart)= 0.0000000281 RMS(Int)= 0.0000000713 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0130789452 0.0001000000 NO + MAX gradient 0.1173399832 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1821799773 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0964 Max(Angles) 1.86 + Max(Dihed) 7.89 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3967 -0.000405 0.0004 1.3971 + 2. B(C 2,C 1) 1.3838 0.003503 -0.0028 1.3810 + 3. B(C 3,C 2) 1.4065 0.010590 -0.0090 1.3975 + 4. B(C 4,C 3) 1.3940 0.001793 -0.0015 1.3925 + 5. B(H 5,C 1) 1.0869 0.005068 -0.0067 1.0802 + 6. B(H 6,C 2) 1.0850 0.001786 -0.0023 1.0827 + 7. B(H 7,C 4) 1.0839 0.001106 -0.0014 1.0825 + 8. B(C 8,C 3) 1.5043 -0.002058 0.0024 1.5068 + 9. B(C 9,C 8) 1.3981 0.117340 -0.0964 1.3017 + 10. B(H 10,C 9) 1.1172 0.029337 -0.0427 1.0745 + 11. B(H 11,C 8) 1.0920 0.005064 -0.0068 1.0853 + 12. B(H 12,C 9) 1.0921 0.007837 -0.0105 1.0816 + 13. B(C 13,C 0) 1.4987 0.001987 -0.0023 1.4964 + 14. B(H 14,C 13) 1.0856 0.000971 -0.0013 1.0843 + 15. B(C 15,C 13) 1.3182 0.007994 -0.0050 1.3132 + 16. B(H 16,C 15) 1.0818 0.001225 -0.0016 1.0802 + 17. B(H 17,C 15) 1.0824 0.001121 -0.0015 1.0809 + 18. B(C 18,C 0) 1.3977 0.005289 -0.0043 1.3934 + 19. B(C 18,C 4) 1.3859 0.001916 -0.0015 1.3844 + 20. B(H 19,C 18) 1.0830 0.000298 -0.0004 1.0826 + 21. A(C 13,C 0,C 18) 119.30 0.000630 -0.10 119.20 + 22. A(C 1,C 0,C 18) 117.92 0.000542 -0.04 117.89 + 23. A(C 1,C 0,C 13) 122.77 -0.001183 0.14 122.91 + 24. A(C 0,C 1,C 2) 120.73 -0.001141 0.16 120.88 + 25. A(C 0,C 1,H 5) 120.05 0.000199 -0.03 120.02 + 26. A(C 2,C 1,H 5) 119.22 0.000938 -0.13 119.09 + 27. A(C 1,C 2,H 6) 119.14 -0.001439 0.20 119.35 + 28. A(C 1,C 2,C 3) 121.35 0.001234 -0.17 121.18 + 29. A(C 3,C 2,H 6) 119.50 0.000201 -0.04 119.47 + 30. A(C 2,C 3,C 8) 119.45 0.000705 0.14 119.59 + 31. A(C 4,C 3,C 8) 121.47 0.000259 0.20 121.67 + 32. A(C 2,C 3,C 4) 117.46 -0.002470 0.34 117.81 + 33. A(C 3,C 4,H 7) 119.41 -0.000335 0.04 119.45 + 34. A(H 7,C 4,C 18) 119.65 0.000277 -0.05 119.60 + 35. A(C 3,C 4,C 18) 120.93 0.000049 0.01 120.94 + 36. A(C 3,C 8,C 9) 122.14 -0.003182 0.74 122.88 + 37. A(C 3,C 8,H 11) 115.73 -0.003216 1.08 116.82 + 38. A(C 9,C 8,H 11) 118.70 0.002757 -0.20 118.50 + 39. A(H 10,C 9,H 12) 112.76 -0.011195 1.86 114.62 + 40. A(C 8,C 9,H 10) 124.84 0.008566 -1.38 123.45 + 41. A(C 8,C 9,H 12) 122.40 0.002649 -0.49 121.91 + 42. A(C 0,C 13,H 14) 113.98 -0.000840 0.12 114.11 + 43. A(C 0,C 13,C 15) 126.98 0.000555 -0.08 126.91 + 44. A(H 14,C 13,C 15) 119.03 0.000284 -0.05 118.99 + 45. A(C 13,C 15,H 16) 123.21 0.000278 -0.05 123.17 + 46. A(C 13,C 15,H 17) 121.36 0.000355 -0.06 121.30 + 47. A(H 16,C 15,H 17) 115.43 -0.000634 0.10 115.53 + 48. A(C 0,C 18,C 4) 121.32 0.001462 -0.15 121.17 + 49. A(C 0,C 18,H 19) 119.27 -0.000626 0.06 119.33 + 50. A(C 4,C 18,H 19) 119.41 -0.000842 0.09 119.50 + 51. D(C 2,C 1,C 0,C 13) 179.91 0.000039 -0.00 179.91 + 52. D(C 2,C 1,C 0,C 18) -1.17 -0.000617 0.33 -0.84 + 53. D(H 5,C 1,C 0,C 13) -0.94 -0.000259 0.07 -0.87 + 54. D(H 5,C 1,C 0,C 18) 177.97 -0.000915 0.41 178.38 + 55. D(C 3,C 2,C 1,H 5) 178.60 -0.001086 0.56 179.16 + 56. D(C 3,C 2,C 1,C 0) -2.25 -0.001387 0.64 -1.61 + 57. D(H 6,C 2,C 1,H 5) -0.57 -0.000755 0.47 -0.10 + 58. D(H 6,C 2,C 1,C 0) 178.58 -0.001056 0.55 179.13 + 59. D(C 4,C 3,C 2,H 6) -175.02 0.002981 -1.53 -176.55 + 60. D(C 4,C 3,C 2,C 1) 5.82 0.003327 -1.62 4.20 + 61. D(C 8,C 3,C 2,H 6) -9.28 -0.003512 1.43 -7.84 + 62. D(C 8,C 3,C 2,C 1) 171.56 -0.003167 1.34 172.90 + 63. D(H 7,C 4,C 3,C 2) 175.12 -0.002799 1.43 176.55 + 64. D(H 7,C 4,C 3,C 8) 9.68 0.003778 -1.59 8.10 + 65. D(C 18,C 4,C 3,C 2) -6.10 -0.003281 1.67 -4.43 + 66. D(C 18,C 4,C 3,C 8) -171.53 0.003296 -1.35 -172.88 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.011044 -0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 66.97 0.003888 3.11 70.08 + 69. D(H 11,C 8,C 3,C 2) 60.62 0.000831 4.78 65.41 + 70. D(H 11,C 8,C 3,C 4) -134.23 -0.006326 7.89 -126.34 + 71. D(H 10,C 9,C 8,C 3) -11.21 -0.003798 0.70 -10.51 + 72. D(H 10,C 9,C 8,H 11) -169.42 0.007958 -4.48 -173.90 + 73. D(H 12,C 9,C 8,C 3) 169.24 -0.007207 3.80 173.04 + 74. D(H 12,C 9,C 8,H 11) 11.03 0.004550 -1.39 9.65 + 75. D(H 14,C 13,C 0,C 1) 178.94 -0.000289 0.11 179.05 + 76. D(H 14,C 13,C 0,C 18) 0.04 0.000377 -0.22 -0.19 + 77. D(C 15,C 13,C 0,C 1) -1.10 -0.000258 0.09 -1.02 + 78. D(C 15,C 13,C 0,C 18) 179.99 0.000408 -0.25 179.74 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000022 -0.01 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000054 -0.04 179.91 + 81. D(H 17,C 15,C 13,C 0) -180.00 0.000000 0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000032 -0.02 -0.07 + 83. D(C 4,C 18,C 0,C 1) 0.88 0.000603 -0.27 0.60 + 84. D(H 19,C 18,C 4,C 3) -177.98 0.001215 -0.62 -178.60 + 85. D(H 19,C 18,C 0,C 1) -178.27 0.001021 -0.43 -178.71 + 86. D(H 19,C 18,C 0,C 13) 0.68 0.000368 -0.11 0.57 + 87. D(C 0,C 18,C 4,C 3) 2.87 0.001631 -0.78 2.09 + 88. D(C 4,C 18,C 0,C 13) 179.83 -0.000050 0.05 179.88 + 89. D(C 0,C 18,C 4,H 7) -178.34 0.001140 -0.54 -178.89 + 90. D(H 19,C 18,C 4,H 7) 0.80 0.000724 -0.38 0.42 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.406699 -1.337314 -0.004588 + C -0.886997 -0.885454 0.267334 + C -1.141602 0.457162 0.466839 + C -0.111710 1.401323 0.436630 + C 1.167051 0.956947 0.110303 + H -1.706604 -1.587681 0.311482 + H -2.155922 0.781561 0.661926 + H 1.973594 1.673723 0.023931 + C -0.446834 2.869071 0.497974 + C -0.512662 3.622585 -0.561435 + H -0.178913 3.308143 -1.533189 + H -0.898408 3.229127 1.416803 + H -0.861453 4.645338 -0.514314 + C 0.733978 -2.780583 -0.226156 + H 1.779595 -2.969446 -0.442383 + C -0.099840 -3.794111 -0.181855 + H -1.153520 -3.683734 0.028752 + H 0.236671 -4.806231 -0.357243 + C 1.424631 -0.389200 -0.085146 + H 2.432246 -0.711228 -0.315666 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.768549 -2.527156 -0.008670 + 1 C 6.0000 0 12.011 -1.676182 -1.673265 0.505188 + 2 C 6.0000 0 12.011 -2.157315 0.863911 0.882198 + 3 C 6.0000 0 12.011 -0.211102 2.648116 0.825111 + 4 C 6.0000 0 12.011 2.205407 1.808368 0.208443 + 5 H 1.0000 0 1.008 -3.225015 -3.000282 0.588616 + 6 H 1.0000 0 1.008 -4.074102 1.476937 1.250859 + 7 H 1.0000 0 1.008 3.729552 3.162878 0.045224 + 8 C 6.0000 0 12.011 -0.844393 5.421759 0.941035 + 9 C 6.0000 0 12.011 -0.968791 6.845694 -1.060958 + 10 H 1.0000 0 1.008 -0.338096 6.251484 -2.897307 + 11 H 1.0000 0 1.008 -1.697745 6.102165 2.677369 + 12 H 1.0000 0 1.008 -1.627909 8.778417 -0.971914 + 13 C 6.0000 0 12.011 1.387017 -5.254540 -0.427374 + 14 H 1.0000 0 1.008 3.362947 -5.611440 -0.835983 + 15 C 6.0000 0 12.011 -0.188669 -7.169831 -0.343656 + 16 H 1.0000 0 1.008 -2.179837 -6.961249 0.054334 + 17 H 1.0000 0 1.008 0.447244 -9.082460 -0.675092 + 18 C 6.0000 0 12.011 2.692163 -0.735481 -0.160903 + 19 H 1.0000 0 1.008 4.596278 -1.344026 -0.596522 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397056724925 0.00000000 0.00000000 + C 2 1 0 1.381029746019 120.88236073 0.00000000 + C 3 2 1 1.397508224352 121.18648612 358.38361368 + C 4 3 2 1.392547873573 117.78829319 4.20210829 + H 2 1 3 1.080197843726 120.02063363 179.21894790 + H 3 2 1 1.082653974714 119.34404674 179.12976140 + H 5 4 3 1.082469061621 119.44626136 176.54903810 + C 4 3 2 1.506770540315 119.55905778 172.90106202 + C 9 4 3 1.301715396307 122.81883678 261.81817748 + H 10 9 4 1.074508256109 123.43035036 349.47555770 + H 9 4 3 1.085267544512 116.75571299 65.43618111 + H 10 9 4 1.081618756846 121.88462786 173.02313372 + C 1 2 3 1.496406057194 122.90859556 179.91166266 + H 14 1 2 1.084314454553 114.10586605 179.05173611 + C 14 1 2 1.313184626421 126.90828501 358.98236950 + H 16 14 1 1.080176668756 123.16788034 0.00000000 + H 16 14 1 1.080919022606 121.30110518 180.00604901 + C 5 4 3 1.384434584442 120.94526257 355.57266362 + H 19 5 4 1.082648752621 119.50092011 181.40125358 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640054603662 0.00000000 0.00000000 + C 2 1 0 2.609768002775 120.88236073 0.00000000 + C 3 2 1 2.640907813928 121.18648612 358.38361368 + C 4 3 2 2.631534109427 117.78829319 4.20210829 + H 2 1 3 2.041278095095 120.02063363 179.21894790 + H 3 2 1 2.045919510012 119.34404674 179.12976140 + H 5 4 3 2.045570074906 119.44626136 176.54903810 + C 4 3 2 2.847383667855 119.55905778 172.90106202 + C 9 4 3 2.459885603329 122.81883678 261.81817748 + H 10 9 4 2.030526332683 123.43035036 349.47555770 + H 9 4 3 2.050858441161 116.75571299 65.43618111 + H 10 9 4 2.043963231752 121.88462786 173.02313372 + C 1 2 3 2.827797633237 122.90859556 179.91166266 + H 14 1 2 2.049057362157 114.10586605 179.05173611 + C 14 1 2 2.481559307212 126.90828501 358.98236950 + H 16 14 1 2.041238080200 123.16788034 0.00000000 + H 16 14 1 2.042640925672 121.30110518 180.00604901 + C 5 4 3 2.616202214924 120.94526257 355.57266362 + H 19 5 4 2.045909641686 119.50092011 181.40125358 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.684e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7643135343 0.000000000000 0.00748477 0.00039772 0.0206949 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76503693 -0.0007233960 0.002872 0.002872 0.025147 0.001272 + *** Restarting incremental Fock matrix formation *** + 2 -379.76745688 -0.0024199510 0.003527 0.004065 0.012061 0.000527 + 3 -379.76781426 -0.0003573765 0.001433 0.003174 0.008389 0.000346 + 4 -379.76788511 -0.0000708492 0.000261 0.000382 0.000931 0.000048 + 5 -379.76788643 -0.0000013193 0.000154 0.000135 0.000374 0.000018 + 6 -379.76788675 -0.0000003279 0.000022 0.000030 0.000101 0.000005 + 7 -379.76788677 -0.0000000181 0.000006 0.000013 0.000028 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.76788677 Eh -10334.00957 eV + Last Energy change ... -2.0780e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0636e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.767886774202 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000768471 0.000002880 -0.000232489 + 2 C : -0.001823667 -0.000270191 0.000239612 + 3 C : -0.001147450 -0.001385714 -0.008927452 + 4 C : -0.003923340 0.004011536 0.018469429 + 5 C : -0.000535075 -0.001825775 -0.006229825 + 6 H : 0.000864549 0.000700644 0.000039944 + 7 H : 0.000064743 -0.000265857 -0.000223825 + 8 H : -0.000265448 -0.000028399 -0.000034041 + 9 C : 0.023394239 0.013709110 -0.010165960 + 10 C : -0.008427555 -0.018945282 0.007132252 + 11 H : -0.002427395 0.004735216 0.005462935 + 12 H : -0.007552822 -0.000756219 -0.004480811 + 13 H : 0.001165933 0.000072107 -0.001237626 + 14 C : -0.000239698 -0.000293231 0.000079687 + 15 H : -0.000080692 0.000121110 0.000058608 + 16 C : 0.000205291 0.000354779 -0.000052723 + 17 H : 0.000176942 -0.000162523 -0.000055234 + 18 H : -0.000156015 0.000141468 0.000044468 + 19 C : -0.000083797 0.000195672 -0.000007804 + 20 H : 0.000022789 -0.000111330 0.000120854 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0442964705 +RMS gradient ... 0.0057186497 +MAX gradient ... 0.0233942391 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.757 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.767886774 Eh +Current gradient norm .... 0.044296470 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.920188171 +Lowest eigenvalues of augmented Hessian: + -0.004701337 0.012022583 0.021132768 0.021819778 0.023910098 +Length of the computed step .... 0.425430752 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.004701 + iter: 1 x= -0.010421 g= 15.909734 f(x)= 0.090991 + iter: 2 x= -0.013598 g= 8.089292 f(x)= 0.025700 + iter: 3 x= -0.014236 g= 5.882149 f(x)= 0.003754 + iter: 4 x= -0.014256 g= 5.539038 f(x)= 0.000111 + iter: 5 x= -0.014256 g= 5.528706 f(x)= 0.000000 + iter: 6 x= -0.014256 g= 5.528697 f(x)= 0.000000 + iter: 7 x= -0.014256 g= 5.528697 f(x)= 0.000000 +The output lambda is .... -0.014256 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0551242716 RMS(Int)= 0.0316286171 + Iter 1: RMS(Cart)= 0.0030239589 RMS(Int)= 0.0022893227 + Iter 2: RMS(Cart)= 0.0003352427 RMS(Int)= 0.0003054568 + Iter 3: RMS(Cart)= 0.0000555982 RMS(Int)= 0.0000405803 + Iter 4: RMS(Cart)= 0.0000062552 RMS(Int)= 0.0000062457 + Iter 5: RMS(Cart)= 0.0000010761 RMS(Int)= 0.0000007890 + Iter 6: RMS(Cart)= 0.0000001226 RMS(Int)= 0.0000001224 + Iter 7: RMS(Cart)= 0.0000000207 RMS(Int)= 0.0000000156 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000900099 RMS(Int)= 0.0002550739 + Iter 1: RMS(Cart)= 0.0000489933 RMS(Int)= 0.0001388406 + Iter 2: RMS(Cart)= 0.0000266678 RMS(Int)= 0.0000755734 + Iter 3: RMS(Cart)= 0.0000145158 RMS(Int)= 0.0000411360 + Iter 4: RMS(Cart)= 0.0000079012 RMS(Int)= 0.0000223912 + Iter 5: RMS(Cart)= 0.0000043008 RMS(Int)= 0.0000121880 + Iter 6: RMS(Cart)= 0.0000023410 RMS(Int)= 0.0000066342 + Iter 7: RMS(Cart)= 0.0000012743 RMS(Int)= 0.0000036111 + Iter 8: RMS(Cart)= 0.0000006936 RMS(Int)= 0.0000019656 + Iter 9: RMS(Cart)= 0.0000003775 RMS(Int)= 0.0000010699 + Iter 10: RMS(Cart)= 0.0000002055 RMS(Int)= 0.0000005824 + Iter 11: RMS(Cart)= 0.0000001119 RMS(Int)= 0.0000003170 + Iter 12: RMS(Cart)= 0.0000000609 RMS(Int)= 0.0000001726 + Iter 13: RMS(Cart)= 0.0000000331 RMS(Int)= 0.0000000939 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0142592102 0.0000050000 NO + RMS gradient 0.0023349012 0.0001000000 NO + MAX gradient 0.0169374443 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1979973642 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0092 Max(Angles) 1.09 + Max(Dihed) 11.34 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3971 0.000324 -0.0001 1.3969 + 2. B(C 2,C 1) 1.3810 -0.000495 0.0002 1.3813 + 3. B(C 3,C 2) 1.3975 0.001960 -0.0021 1.3954 + 4. B(C 4,C 3) 1.3925 0.001494 -0.0013 1.3912 + 5. B(H 5,C 1) 1.0802 -0.001110 0.0011 1.0813 + 6. B(H 6,C 2) 1.0827 -0.000181 0.0001 1.0828 + 7. B(H 7,C 4) 1.0825 -0.000214 0.0002 1.0827 + 8. B(C 8,C 3) 1.5068 -0.002657 0.0032 1.5099 + 9. B(C 9,C 8) 1.3017 -0.016937 0.0092 1.3109 + 10. B(H 10,C 9) 1.0745 -0.007080 0.0082 1.0827 + 11. B(H 11,C 8) 1.0853 -0.000902 0.0009 1.0861 + 12. B(H 12,C 9) 1.0816 -0.000362 0.0000 1.0816 + 13. B(C 13,C 0) 1.4964 -0.000188 0.0001 1.4965 + 14. B(H 14,C 13) 1.0843 -0.000111 0.0001 1.0844 + 15. B(C 15,C 13) 1.3132 -0.000403 0.0000 1.3132 + 16. B(H 16,C 15) 1.0802 -0.000200 0.0002 1.0804 + 17. B(H 17,C 15) 1.0809 -0.000188 0.0002 1.0811 + 18. B(C 18,C 0) 1.3934 -0.000435 0.0003 1.3937 + 19. B(C 18,C 4) 1.3844 -0.000262 0.0001 1.3846 + 20. B(H 19,C 18) 1.0826 0.000029 -0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.20 -0.000048 -0.02 119.19 + 22. A(C 1,C 0,C 18) 117.88 0.000030 0.03 117.92 + 23. A(C 1,C 0,C 13) 122.91 0.000012 -0.01 122.90 + 24. A(C 0,C 1,C 2) 120.88 -0.000032 0.03 120.91 + 25. A(C 0,C 1,H 5) 120.02 -0.000007 -0.01 120.01 + 26. A(C 2,C 1,H 5) 119.09 0.000036 -0.02 119.07 + 27. A(C 1,C 2,H 6) 119.34 -0.000649 0.11 119.45 + 28. A(C 1,C 2,C 3) 121.19 0.000804 -0.13 121.05 + 29. A(C 3,C 2,H 6) 119.47 -0.000158 0.03 119.49 + 30. A(C 2,C 3,C 8) 119.56 -0.000233 0.34 119.89 + 31. A(C 4,C 3,C 8) 121.64 0.001242 0.15 121.79 + 32. A(C 2,C 3,C 4) 117.79 -0.001919 0.38 118.16 + 33. A(C 3,C 4,H 7) 119.45 -0.000556 0.09 119.53 + 34. A(H 7,C 4,C 18) 119.60 -0.000248 0.04 119.64 + 35. A(C 3,C 4,C 18) 120.95 0.000799 -0.12 120.83 + 36. A(C 3,C 8,C 9) 122.82 -0.003522 1.09 123.91 + 37. A(C 3,C 8,H 11) 116.76 0.003393 0.36 117.11 + 38. A(C 9,C 8,H 11) 118.42 -0.002251 0.99 119.41 + 39. A(H 10,C 9,H 12) 114.60 -0.002848 0.56 115.15 + 40. A(C 8,C 9,H 10) 123.43 0.002798 -0.50 122.93 + 41. A(C 8,C 9,H 12) 121.88 -0.000000 -0.05 121.84 + 42. A(C 0,C 13,H 14) 114.11 -0.000152 0.03 114.13 + 43. A(C 0,C 13,C 15) 126.91 0.000084 -0.01 126.89 + 44. A(H 14,C 13,C 15) 118.99 0.000068 -0.01 118.97 + 45. A(C 13,C 15,H 16) 123.17 0.000125 -0.02 123.15 + 46. A(C 13,C 15,H 17) 121.30 0.000044 -0.01 121.29 + 47. A(H 16,C 15,H 17) 115.53 -0.000169 0.03 115.56 + 48. A(C 0,C 18,C 4) 121.17 0.000148 -0.00 121.16 + 49. A(C 0,C 18,H 19) 119.33 -0.000178 0.02 119.35 + 50. A(C 4,C 18,H 19) 119.50 0.000027 -0.01 119.49 + 51. D(C 2,C 1,C 0,C 13) 179.91 -0.000004 0.01 179.92 + 52. D(C 2,C 1,C 0,C 18) -0.84 -0.000473 0.40 -0.44 + 53. D(H 5,C 1,C 0,C 13) -0.87 -0.000269 0.17 -0.70 + 54. D(H 5,C 1,C 0,C 18) 178.38 -0.000738 0.57 178.95 + 55. D(C 3,C 2,C 1,H 5) 179.16 -0.000757 0.59 179.74 + 56. D(C 3,C 2,C 1,C 0) -1.62 -0.001019 0.75 -0.87 + 57. D(H 6,C 2,C 1,H 5) -0.10 -0.000418 0.36 0.26 + 58. D(H 6,C 2,C 1,C 0) 179.13 -0.000681 0.52 179.65 + 59. D(C 4,C 3,C 2,H 6) -176.54 0.002056 -1.66 -178.20 + 60. D(C 4,C 3,C 2,C 1) 4.20 0.002398 -1.89 2.32 + 61. D(C 8,C 3,C 2,H 6) -7.85 -0.002834 2.08 -5.77 + 62. D(C 8,C 3,C 2,C 1) 172.90 -0.002492 1.85 174.75 + 63. D(H 7,C 4,C 3,C 2) 176.55 -0.002070 1.60 178.15 + 64. D(H 7,C 4,C 3,C 8) 8.10 0.003115 -2.24 5.86 + 65. D(C 18,C 4,C 3,C 2) -4.43 -0.002454 1.94 -2.49 + 66. D(C 18,C 4,C 3,C 8) -172.88 0.002731 -1.91 -174.79 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.009455 -0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 70.07 0.003996 3.93 74.00 + 69. D(H 11,C 8,C 3,C 2) 65.44 -0.000342 7.42 72.85 + 70. D(H 11,C 8,C 3,C 4) -126.31 -0.005801 11.34 -114.97 + 71. D(H 10,C 9,C 8,C 3) -10.52 -0.004947 4.10 -6.42 + 72. D(H 10,C 9,C 8,H 11) -173.88 0.004138 -3.40 -177.29 + 73. D(H 12,C 9,C 8,C 3) 173.02 -0.003820 2.91 175.94 + 74. D(H 12,C 9,C 8,H 11) 9.66 0.005265 -4.59 5.07 + 75. D(H 14,C 13,C 0,C 1) 179.05 -0.000200 0.11 179.17 + 76. D(H 14,C 13,C 0,C 18) -0.19 0.000274 -0.29 -0.48 + 77. D(C 15,C 13,C 0,C 1) -1.02 -0.000186 0.10 -0.92 + 78. D(C 15,C 13,C 0,C 18) 179.74 0.000288 -0.31 179.43 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000004 0.01 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.91 0.000011 -0.01 179.89 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000008 0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.07 0.000007 -0.01 -0.08 + 83. D(C 4,C 18,C 0,C 1) 0.61 0.000415 -0.34 0.26 + 84. D(H 19,C 18,C 4,C 3) -178.60 0.000825 -0.67 -179.27 + 85. D(H 19,C 18,C 0,C 1) -178.70 0.000737 -0.55 -179.25 + 86. D(H 19,C 18,C 0,C 13) 0.57 0.000286 -0.16 0.41 + 87. D(C 0,C 18,C 4,C 3) 2.09 0.001148 -0.88 1.22 + 88. D(C 4,C 18,C 0,C 13) 179.88 -0.000035 0.04 179.92 + 89. D(C 0,C 18,C 4,H 7) -178.88 0.000761 -0.54 -179.43 + 90. D(H 19,C 18,C 4,H 7) 0.42 0.000437 -0.34 0.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.406727 -1.344111 -0.006639 + C -0.890545 -0.892104 0.246346 + C -1.149776 0.451667 0.433429 + C -0.122731 1.395576 0.393523 + C 1.164951 0.950906 0.110963 + H -1.710163 -1.596200 0.288082 + H -2.165210 0.776612 0.622422 + H 1.974184 1.667097 0.044618 + C -0.451901 2.866451 0.483166 + C -0.543452 3.653780 -0.560986 + H -0.291281 3.333349 -1.563982 + H -0.763444 3.239772 1.454403 + H -0.843929 4.688889 -0.470695 + C 0.738274 -2.788598 -0.214217 + H 1.786962 -2.978444 -0.414552 + C -0.095482 -3.802415 -0.174639 + H -1.152162 -3.690963 0.020760 + H 0.244277 -4.815550 -0.338601 + C 1.426219 -0.396274 -0.073139 + H 2.438482 -0.719441 -0.280263 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.768603 -2.540001 -0.012545 + 1 C 6.0000 0 12.011 -1.682886 -1.685832 0.465526 + 2 C 6.0000 0 12.011 -2.172762 0.853527 0.819062 + 3 C 6.0000 0 12.011 -0.231928 2.637256 0.743651 + 4 C 6.0000 0 12.011 2.201438 1.796952 0.209690 + 5 H 1.0000 0 1.008 -3.231739 -3.016380 0.544395 + 6 H 1.0000 0 1.008 -4.091654 1.467583 1.176208 + 7 H 1.0000 0 1.008 3.730666 3.150358 0.084315 + 8 C 6.0000 0 12.011 -0.853969 5.416806 0.913052 + 9 C 6.0000 0 12.011 -1.026976 6.904643 -1.060110 + 10 H 1.0000 0 1.008 -0.550442 6.299117 -2.955498 + 11 H 1.0000 0 1.008 -1.442700 6.122283 2.748424 + 12 H 1.0000 0 1.008 -1.594794 8.860716 -0.889485 + 13 C 6.0000 0 12.011 1.395135 -5.269687 -0.404811 + 14 H 1.0000 0 1.008 3.376869 -5.628443 -0.783390 + 15 C 6.0000 0 12.011 -0.180434 -7.185524 -0.330021 + 16 H 1.0000 0 1.008 -2.177270 -6.974909 0.039232 + 17 H 1.0000 0 1.008 0.461616 -9.100070 -0.639864 + 18 C 6.0000 0 12.011 2.695163 -0.748850 -0.138214 + 19 H 1.0000 0 1.008 4.608063 -1.359546 -0.529620 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396862654285 0.00000000 0.00000000 + C 2 1 0 1.381275176264 120.90564267 0.00000000 + C 3 2 1 1.395485179297 121.06688508 359.12475554 + C 4 3 2 1.391292503642 118.08568982 2.31390523 + H 2 1 3 1.081326098487 120.01478667 179.38079925 + H 3 2 1 1.082780443949 119.44560099 179.64873696 + H 5 4 3 1.082677296782 119.52466065 178.16093088 + C 4 3 2 1.509920792108 119.78627834 174.76188030 + C 9 4 3 1.310924426361 123.57284293 261.81817619 + H 10 9 4 1.082713101065 122.94581100 353.58403593 + H 9 4 3 1.086153432734 116.77195628 72.89134200 + H 10 9 4 1.081614739944 121.84875559 175.94392138 + C 1 2 3 1.496515046865 122.90236290 179.91789216 + H 14 1 2 1.084399600764 114.13312745 179.16357662 + C 14 1 2 1.313216906219 126.89368566 359.07524692 + H 16 14 1 1.080358971125 123.14695655 0.00000000 + H 16 14 1 1.081092048178 121.29067682 180.01552352 + C 5 4 3 1.384575430082 120.83905094 357.51753593 + H 19 5 4 1.082595551029 119.49371470 180.73420474 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639687863301 0.00000000 0.00000000 + C 2 1 0 2.610231798723 120.90564267 0.00000000 + C 3 2 1 2.637084812817 121.06688508 359.12475554 + C 4 3 2 2.629161804061 118.08568982 2.31390523 + H 2 1 3 2.043410187603 120.01478667 179.38079925 + H 3 2 1 2.046158502229 119.44560099 179.64873696 + H 5 4 3 2.045963582332 119.52466065 178.16093088 + C 4 3 2 2.853336780998 119.78627834 174.76188030 + C 9 4 3 2.477288148090 123.57284293 261.81817619 + H 10 9 4 2.046031242621 122.94581100 353.58403593 + H 9 4 3 2.052532527286 116.77195628 72.89134200 + H 10 9 4 2.043955640906 121.84875559 175.94392138 + C 1 2 3 2.828003593866 122.90236290 179.91789216 + H 14 1 2 2.049218265178 114.13312745 179.16357662 + C 14 1 2 2.481620307189 126.89368566 359.07524692 + H 16 14 1 2.041582581751 123.14695655 0.00000000 + H 16 14 1 2.042967896617 121.29067682 180.01552352 + C 5 4 3 2.616468374610 120.83905094 357.51753593 + H 19 5 4 2.045809105246 119.49371470 180.73420474 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7659309593 0.000000000000 0.01009876 0.00039335 0.0248407 0.7000 + 1 -379.7667622586 -0.000831299272 0.01018346 0.00038997 0.0212057 0.7000 + ***Turning on DIIS*** + 2 -379.7675124953 -0.000750236734 0.02919768 0.00110672 0.0176167 0.0000 + 3 -379.7710248634 -0.003512368043 0.01566309 0.00057557 0.0074716 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77054342 0.0004814436 0.002180 0.002180 0.005010 0.000191 + *** Restarting incremental Fock matrix formation *** + 5 -379.77036573 0.0001776927 0.000536 0.000694 0.001104 0.000057 + 6 -379.77037102 -0.0000052974 0.000246 0.000589 0.000959 0.000048 + 7 -379.77037243 -0.0000014070 0.000013 0.000025 0.000061 0.000003 + 8 -379.77037244 -0.0000000074 0.000009 0.000013 0.000022 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77037244 Eh -10334.07721 eV + Last Energy change ... -2.4414e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6719e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.770372441331 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000676915 -0.000089058 -0.000252267 + 2 C : -0.000735583 0.000750365 0.000095450 + 3 C : -0.000338341 -0.000549922 -0.006032965 + 4 C : -0.001112635 0.000500674 0.012779040 + 5 C : -0.000925328 -0.001530694 -0.003654497 + 6 H : 0.000024277 0.000099416 -0.000101906 + 7 H : -0.000007122 -0.000125836 0.000314128 + 8 H : -0.000015245 0.000060535 0.000358505 + 9 C : 0.012442043 0.001461424 -0.000055366 + 10 C : -0.007409913 -0.002879794 0.000194091 + 11 H : 0.000543837 0.001630509 -0.001193775 + 12 H : -0.003570071 0.000482174 -0.001460903 + 13 H : 0.000514794 0.000007093 -0.000876371 + 14 C : -0.000214832 -0.000197560 0.000127803 + 15 H : -0.000015011 0.000043018 0.000045743 + 16 C : 0.000235805 0.000368242 -0.000040767 + 17 H : 0.000013341 -0.000067878 0.000007845 + 18 H : -0.000055215 0.000004965 -0.000000715 + 19 C : -0.000004173 0.000072086 -0.000251672 + 20 H : -0.000047542 -0.000039759 -0.000001403 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0214745422 +RMS gradient ... 0.0027723515 +MAX gradient ... 0.0127790400 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.920 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.769 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.770372441 Eh +Current gradient norm .... 0.021474542 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.946345654 +Lowest eigenvalues of augmented Hessian: + -0.001884161 0.012022472 0.015625803 0.021330373 0.024435373 +Length of the computed step .... 0.341477934 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.001884 + iter: 1 x= -0.003679 g= 14.821315 f(x)= 0.026607 + iter: 2 x= -0.004048 g= 10.712632 f(x)= 0.003954 + iter: 3 x= -0.004061 g= 10.062664 f(x)= 0.000122 + iter: 4 x= -0.004061 g= 10.042281 f(x)= 0.000000 + iter: 5 x= -0.004061 g= 10.042260 f(x)= 0.000000 + iter: 6 x= -0.004061 g= 10.042260 f(x)= 0.000000 +The output lambda is .... -0.004061 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0653390975 RMS(Int)= 0.9365225659 + Iter 1: RMS(Cart)= 0.0030789351 RMS(Int)= 0.0022560119 + Iter 2: RMS(Cart)= 0.0003192362 RMS(Int)= 0.0002248555 + Iter 3: RMS(Cart)= 0.0000395793 RMS(Int)= 0.0000315477 + Iter 4: RMS(Cart)= 0.0000043984 RMS(Int)= 0.0000037901 + Iter 5: RMS(Cart)= 0.0000006108 RMS(Int)= 0.0000004731 + Iter 6: RMS(Cart)= 0.0000000660 RMS(Int)= 0.0000000620 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000997466 RMS(Int)= 0.0002879605 + Iter 1: RMS(Cart)= 0.0000543694 RMS(Int)= 0.0001569589 + Iter 2: RMS(Cart)= 0.0000296352 RMS(Int)= 0.0000855534 + Iter 3: RMS(Cart)= 0.0000161532 RMS(Int)= 0.0000466323 + Iter 4: RMS(Cart)= 0.0000088046 RMS(Int)= 0.0000254177 + Iter 5: RMS(Cart)= 0.0000047991 RMS(Int)= 0.0000138543 + Iter 6: RMS(Cart)= 0.0000026158 RMS(Int)= 0.0000075515 + Iter 7: RMS(Cart)= 0.0000014258 RMS(Int)= 0.0000041161 + Iter 8: RMS(Cart)= 0.0000007772 RMS(Int)= 0.0000022435 + Iter 9: RMS(Cart)= 0.0000004236 RMS(Int)= 0.0000012229 + Iter 10: RMS(Cart)= 0.0000002309 RMS(Int)= 0.0000006665 + Iter 11: RMS(Cart)= 0.0000001258 RMS(Int)= 0.0000003633 + Iter 12: RMS(Cart)= 0.0000000686 RMS(Int)= 0.0000001980 + Iter 13: RMS(Cart)= 0.0000000374 RMS(Int)= 0.0000001079 + Iter 14: RMS(Cart)= 0.0000000204 RMS(Int)= 0.0000000588 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0024856671 0.0000050000 NO + RMS gradient 0.0007268111 0.0001000000 NO + MAX gradient 0.0034483568 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1924770688 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0024 Max(Angles) 0.70 + Max(Dihed) 11.03 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3969 0.000361 -0.0004 1.3965 + 2. B(C 2,C 1) 1.3813 -0.000692 0.0009 1.3822 + 3. B(C 3,C 2) 1.3955 0.000411 -0.0013 1.3942 + 4. B(C 4,C 3) 1.3913 0.000497 -0.0011 1.3902 + 5. B(H 5,C 1) 1.0813 -0.000087 0.0002 1.0816 + 6. B(H 6,C 2) 1.0828 0.000024 -0.0001 1.0827 + 7. B(H 7,C 4) 1.0827 0.000007 -0.0000 1.0827 + 8. B(C 8,C 3) 1.5099 -0.000068 0.0007 1.5106 + 9. B(C 9,C 8) 1.3109 0.001192 -0.0024 1.3086 + 10. B(H 10,C 9) 1.0827 0.000750 -0.0015 1.0812 + 11. B(H 11,C 8) 1.0862 -0.000117 0.0003 1.0864 + 12. B(H 12,C 9) 1.0816 -0.000209 0.0003 1.0819 + 13. B(C 13,C 0) 1.4965 -0.000173 0.0003 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000030 0.0001 1.0845 + 15. B(C 15,C 13) 1.3132 -0.000360 0.0003 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000019 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000022 0.0000 1.0811 + 18. B(C 18,C 0) 1.3936 -0.000432 0.0007 1.3943 + 19. B(C 18,C 4) 1.3846 -0.000199 0.0002 1.3848 + 20. B(H 19,C 18) 1.0826 -0.000032 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.20 0.000075 -0.04 119.16 + 22. A(C 1,C 0,C 18) 117.90 -0.000126 0.06 117.97 + 23. A(C 1,C 0,C 13) 122.90 0.000049 -0.03 122.88 + 24. A(C 0,C 1,C 2) 120.91 0.000085 -0.00 120.90 + 25. A(C 0,C 1,H 5) 120.01 -0.000005 -0.01 120.01 + 26. A(C 2,C 1,H 5) 119.08 -0.000081 0.01 119.09 + 27. A(C 1,C 2,H 6) 119.45 -0.000346 0.13 119.57 + 28. A(C 1,C 2,C 3) 121.07 0.000490 -0.18 120.88 + 29. A(C 3,C 2,H 6) 119.49 -0.000145 0.06 119.54 + 30. A(C 2,C 3,C 8) 119.79 -0.000948 0.58 120.37 + 31. A(C 4,C 3,C 8) 121.68 0.001560 -0.02 121.66 + 32. A(C 2,C 3,C 4) 118.09 -0.001018 0.41 118.49 + 33. A(C 3,C 4,H 7) 119.52 -0.000443 0.14 119.67 + 34. A(H 7,C 4,C 18) 119.63 -0.000178 0.07 119.70 + 35. A(C 3,C 4,C 18) 120.84 0.000619 -0.21 120.63 + 36. A(C 3,C 8,C 9) 123.57 -0.001064 0.55 124.12 + 37. A(C 3,C 8,H 11) 116.77 0.001983 -0.23 116.54 + 38. A(C 9,C 8,H 11) 119.06 -0.001558 0.70 119.77 + 39. A(H 10,C 9,H 12) 115.17 -0.001840 0.68 115.85 + 40. A(C 8,C 9,H 10) 122.95 0.001780 -0.60 122.35 + 41. A(C 8,C 9,H 12) 121.85 0.000030 -0.05 121.80 + 42. A(C 0,C 13,H 14) 114.13 -0.000036 0.02 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000015 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.97 0.000051 -0.02 118.96 + 45. A(C 13,C 15,H 16) 123.15 0.000054 -0.02 123.13 + 46. A(C 13,C 15,H 17) 121.29 0.000024 -0.01 121.28 + 47. A(H 16,C 15,H 17) 115.56 -0.000078 0.03 115.59 + 48. A(C 0,C 18,C 4) 121.16 -0.000102 0.02 121.18 + 49. A(C 0,C 18,H 19) 119.35 -0.000007 0.01 119.35 + 50. A(C 4,C 18,H 19) 119.49 0.000107 -0.03 119.47 + 51. D(C 2,C 1,C 0,C 13) 179.92 -0.000038 0.13 180.05 + 52. D(C 2,C 1,C 0,C 18) -0.44 -0.000274 0.40 -0.04 + 53. D(H 5,C 1,C 0,C 13) -0.70 -0.000226 0.41 -0.29 + 54. D(H 5,C 1,C 0,C 18) 178.94 -0.000462 0.68 179.62 + 55. D(C 3,C 2,C 1,H 5) 179.74 -0.000360 0.37 180.11 + 56. D(C 3,C 2,C 1,C 0) -0.88 -0.000545 0.64 -0.23 + 57. D(H 6,C 2,C 1,H 5) 0.26 -0.000143 0.07 0.33 + 58. D(H 6,C 2,C 1,C 0) 179.65 -0.000329 0.34 179.99 + 59. D(C 4,C 3,C 2,H 6) -178.21 0.001122 -1.39 -179.60 + 60. D(C 4,C 3,C 2,C 1) 2.31 0.001339 -1.69 0.62 + 61. D(C 8,C 3,C 2,H 6) -5.76 -0.002165 3.81 -1.95 + 62. D(C 8,C 3,C 2,C 1) 174.76 -0.001948 3.51 178.27 + 63. D(H 7,C 4,C 3,C 2) 178.16 -0.001166 1.42 179.58 + 64. D(H 7,C 4,C 3,C 8) 5.86 0.002391 -3.98 1.89 + 65. D(C 18,C 4,C 3,C 2) -2.48 -0.001377 1.75 -0.73 + 66. D(C 18,C 4,C 3,C 8) -174.78 0.002179 -3.64 -178.42 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.005669 -0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 73.99 0.002052 5.46 79.45 + 69. D(H 11,C 8,C 3,C 2) 72.89 0.000767 5.57 78.46 + 70. D(H 11,C 8,C 3,C 4) -114.94 -0.002850 11.03 -103.91 + 71. D(H 10,C 9,C 8,C 3) -6.42 -0.003038 4.93 -1.49 + 72. D(H 10,C 9,C 8,H 11) -177.30 0.001672 -0.59 -177.88 + 73. D(H 12,C 9,C 8,C 3) 175.94 -0.002045 1.83 177.77 + 74. D(H 12,C 9,C 8,H 11) 5.06 0.002665 -3.69 1.38 + 75. D(H 14,C 13,C 0,C 1) 179.16 -0.000096 0.04 179.20 + 76. D(H 14,C 13,C 0,C 18) -0.47 0.000144 -0.23 -0.71 + 77. D(C 15,C 13,C 0,C 1) -0.92 -0.000095 0.03 -0.89 + 78. D(C 15,C 13,C 0,C 18) 179.44 0.000145 -0.24 179.20 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000015 0.03 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.89 -0.000014 0.02 179.92 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000010 0.02 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.08 -0.000009 0.02 -0.06 + 83. D(C 4,C 18,C 0,C 1) 0.27 0.000237 -0.33 -0.07 + 84. D(H 19,C 18,C 4,C 3) -179.27 0.000424 -0.55 -179.81 + 85. D(H 19,C 18,C 0,C 1) -179.24 0.000436 -0.57 -179.81 + 86. D(H 19,C 18,C 0,C 13) 0.41 0.000208 -0.31 0.10 + 87. D(C 0,C 18,C 4,C 3) 1.23 0.000623 -0.78 0.45 + 88. D(C 4,C 18,C 0,C 13) 179.92 0.000010 -0.08 179.84 + 89. D(C 0,C 18,C 4,H 7) -179.42 0.000409 -0.44 -179.86 + 90. D(H 19,C 18,C 4,H 7) 0.09 0.000210 -0.21 -0.12 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.406959 -1.350051 -0.009644 + C -0.894205 -0.896106 0.215241 + C -1.157837 0.450835 0.378460 + C -0.131404 1.393229 0.327855 + C 1.164761 0.946624 0.096115 + H -1.713232 -1.601180 0.258298 + H -2.175049 0.778704 0.551698 + H 1.976502 1.661278 0.046013 + C -0.444084 2.864259 0.470560 + C -0.568512 3.686344 -0.539892 + H -0.431704 3.368690 -1.564287 + H -0.624456 3.223407 1.479913 + H -0.827363 4.727360 -0.399390 + C 0.742554 -2.797153 -0.193403 + H 1.794672 -2.989309 -0.372748 + C -0.091707 -3.810966 -0.156014 + H -1.151767 -3.697165 0.018851 + H 0.251367 -4.825912 -0.301088 + C 1.428716 -0.403223 -0.065040 + H 2.445787 -0.729665 -0.241497 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.769041 -2.551227 -0.018225 + 1 C 6.0000 0 12.011 -1.689802 -1.693396 0.406747 + 2 C 6.0000 0 12.011 -2.187995 0.851955 0.715186 + 3 C 6.0000 0 12.011 -0.248317 2.632821 0.619555 + 4 C 6.0000 0 12.011 2.201080 1.788861 0.181631 + 5 H 1.0000 0 1.008 -3.237540 -3.025792 0.488112 + 6 H 1.0000 0 1.008 -4.110246 1.471536 1.042558 + 7 H 1.0000 0 1.008 3.735047 3.139361 0.086952 + 8 C 6.0000 0 12.011 -0.839198 5.412664 0.889229 + 9 C 6.0000 0 12.011 -1.074331 6.966180 -1.020248 + 10 H 1.0000 0 1.008 -0.815802 6.365901 -2.956074 + 11 H 1.0000 0 1.008 -1.180050 6.091357 2.796630 + 12 H 1.0000 0 1.008 -1.563489 8.933416 -0.754738 + 13 C 6.0000 0 12.011 1.403223 -5.285853 -0.365479 + 14 H 1.0000 0 1.008 3.391439 -5.648976 -0.704391 + 15 C 6.0000 0 12.011 -0.173301 -7.201682 -0.294824 + 16 H 1.0000 0 1.008 -2.176524 -6.986629 0.035624 + 17 H 1.0000 0 1.008 0.475015 -9.119651 -0.568975 + 18 C 6.0000 0 12.011 2.699883 -0.761980 -0.122907 + 19 H 1.0000 0 1.008 4.621867 -1.378867 -0.456364 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396304453338 0.00000000 0.00000000 + C 2 1 0 1.382170351663 120.90252781 0.00000000 + C 3 2 1 1.394357272847 120.92674077 359.76971636 + C 4 3 2 1.390396570192 118.37243756 0.60571581 + H 2 1 3 1.081567891808 120.00912873 179.66159316 + H 3 2 1 1.082694918804 119.55141470 179.99769486 + H 5 4 3 1.082664844499 119.64576365 179.58378414 + C 4 3 2 1.510649538207 120.15492687 178.31553482 + C 9 4 3 1.308555888878 123.95194159 261.81818494 + H 10 9 4 1.081205681946 122.34453084 358.56236409 + H 9 4 3 1.086423080658 116.36179710 78.41661326 + H 10 9 4 1.081877956185 121.80152513 177.82067141 + C 1 2 3 1.496827807102 122.88834853 180.04791956 + H 14 1 2 1.084455021491 114.14997392 179.19838797 + C 14 1 2 1.313471076173 126.89258293 359.10834515 + H 16 14 1 1.080395868612 123.12770247 0.00000000 + H 16 14 1 1.081138622565 121.28051566 180.03288931 + C 5 4 3 1.384821351351 120.67571691 359.28292092 + H 19 5 4 1.082651005018 119.46772722 180.19228203 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638633016384 0.00000000 0.00000000 + C 2 1 0 2.611923435069 120.90252781 0.00000000 + C 3 2 1 2.634953378522 120.92674077 359.76971636 + C 4 3 2 2.627468735207 118.37243756 0.60571581 + H 2 1 3 2.043867110759 120.00912873 179.66159316 + H 3 2 1 2.045996883128 119.55141470 179.99769486 + H 5 4 3 2.045940050927 119.64576365 179.58378414 + C 4 3 2 2.854713911547 120.15492687 178.31553482 + C 9 4 3 2.472812260909 123.95194159 261.81818494 + H 10 9 4 2.043182633317 122.34453084 358.56236409 + H 9 4 3 2.053042088016 116.36179710 78.41661326 + H 10 9 4 2.044453047515 121.80152513 177.82067141 + C 1 2 3 2.828594625061 122.88834853 180.04791956 + H 14 1 2 2.049322995173 114.14997392 179.19838797 + C 14 1 2 2.482100618793 126.89258293 359.10834515 + H 16 14 1 2.041652307896 123.12770247 0.00000000 + H 16 14 1 2.043055909452 121.28051566 180.03288931 + C 5 4 3 2.616933098461 120.67571691 359.28292092 + H 19 5 4 2.045913898099 119.46772722 180.19228203 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7655582450 0.000000000000 0.01011266 0.00045375 0.0260769 0.7000 + 1 -379.7666687128 -0.001110467800 0.01020562 0.00044607 0.0222776 0.7000 + ***Turning on DIIS*** + 2 -379.7676621905 -0.000993477772 0.02929943 0.00125837 0.0185264 0.0000 + 3 -379.7709433917 -0.003281201152 0.01564051 0.00062995 0.0078959 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77133059 -0.0003871982 0.002256 0.002256 0.005150 0.000206 + *** Restarting incremental Fock matrix formation *** + 5 -379.77136275 -0.0000321613 0.000584 0.000755 0.001301 0.000064 + 6 -379.77136958 -0.0000068320 0.000266 0.000638 0.001122 0.000054 + 7 -379.77137142 -0.0000018392 0.000015 0.000022 0.000045 0.000003 + 8 -379.77137143 -0.0000000092 0.000007 0.000015 0.000033 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77137143 Eh -10334.10439 eV + Last Energy change ... -2.9745e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.0153e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771371434651 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000151864 -0.000019159 -0.000151221 + 2 C : 0.000019204 0.000301965 0.000245159 + 3 C : -0.000555754 0.000219389 -0.002597915 + 4 C : 0.000670815 -0.000196476 0.003773995 + 5 C : -0.000827457 -0.000235795 -0.001038670 + 6 H : -0.000116223 -0.000040724 -0.000088859 + 7 H : 0.000000275 -0.000020158 0.000266653 + 8 H : 0.000059632 0.000045456 0.000280699 + 9 C : 0.003797017 0.001361169 -0.001803815 + 10 C : -0.000293199 -0.002063757 0.000903294 + 11 H : -0.000928118 0.000044197 0.000416314 + 12 H : -0.001373587 0.000673590 -0.000384347 + 13 H : -0.000629402 0.000092924 0.000093343 + 14 C : 0.000022260 0.000036578 -0.000058329 + 15 H : 0.000017569 -0.000005981 0.000009015 + 16 C : -0.000033779 -0.000013338 0.000007108 + 17 H : -0.000024935 0.000001295 0.000010081 + 18 H : 0.000002438 -0.000034991 0.000002267 + 19 C : 0.000050625 -0.000182036 0.000146152 + 20 H : -0.000009245 0.000035854 -0.000030925 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0072612291 +RMS gradient ... 0.0009374206 +MAX gradient ... 0.0037970170 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.927 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.776 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771371435 Eh +Current gradient norm .... 0.007261229 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.991618085 +Lowest eigenvalues of augmented Hessian: + -0.000261137 0.012022146 0.012659631 0.021323439 0.024441774 +Length of the computed step .... 0.130295741 +The final length of the internal step .... 0.130295741 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0137343770 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0265094683 RMS(Int)= 1.1414300928 + Iter 1: RMS(Cart)= 0.0006154050 RMS(Int)= 0.0004240081 + Iter 2: RMS(Cart)= 0.0000265795 RMS(Int)= 0.0000193941 + Iter 3: RMS(Cart)= 0.0000018014 RMS(Int)= 0.0000012682 + Iter 4: RMS(Cart)= 0.0000000790 RMS(Int)= 0.0000000610 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000696065 RMS(Int)= 0.0002061881 + Iter 1: RMS(Cart)= 0.0000381832 RMS(Int)= 0.0001131056 + Iter 2: RMS(Cart)= 0.0000209456 RMS(Int)= 0.0000620446 + Iter 3: RMS(Cart)= 0.0000114898 RMS(Int)= 0.0000340348 + Iter 4: RMS(Cart)= 0.0000063028 RMS(Int)= 0.0000186699 + Iter 5: RMS(Cart)= 0.0000034574 RMS(Int)= 0.0000102414 + Iter 6: RMS(Cart)= 0.0000018966 RMS(Int)= 0.0000056180 + Iter 7: RMS(Cart)= 0.0000010404 RMS(Int)= 0.0000030818 + Iter 8: RMS(Cart)= 0.0000005707 RMS(Int)= 0.0000016905 + Iter 9: RMS(Cart)= 0.0000003131 RMS(Int)= 0.0000009273 + Iter 10: RMS(Cart)= 0.0000001717 RMS(Int)= 0.0000005087 + Iter 11: RMS(Cart)= 0.0000000942 RMS(Int)= 0.0000002790 + Iter 12: RMS(Cart)= 0.0000000517 RMS(Int)= 0.0000001531 + Iter 13: RMS(Cart)= 0.0000000283 RMS(Int)= 0.0000000840 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0009989933 0.0000050000 NO + RMS gradient 0.0003957343 0.0001000000 NO + MAX gradient 0.0021255231 0.0003000000 NO + RMS step 0.0137343770 0.0020000000 NO + MAX step 0.0769654625 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.33 + Max(Dihed) 4.41 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000103 -0.0002 1.3961 + 2. B(C 2,C 1) 1.3822 -0.000202 0.0004 1.3826 + 3. B(C 3,C 2) 1.3944 0.000080 -0.0003 1.3940 + 4. B(C 4,C 3) 1.3904 -0.000398 0.0002 1.3906 + 5. B(H 5,C 1) 1.0816 0.000111 -0.0002 1.0814 + 6. B(H 6,C 2) 1.0827 0.000036 -0.0001 1.0826 + 7. B(H 7,C 4) 1.0827 0.000062 -0.0001 1.0825 + 8. B(C 8,C 3) 1.5106 -0.000086 0.0002 1.5109 + 9. B(C 9,C 8) 1.3086 -0.002126 0.0015 1.3100 + 10. B(H 10,C 9) 1.0812 -0.000525 0.0004 1.0816 + 11. B(H 11,C 8) 1.0864 0.000094 -0.0001 1.0863 + 12. B(H 12,C 9) 1.0819 0.000252 -0.0004 1.0815 + 13. B(C 13,C 0) 1.4968 0.000016 0.0000 1.4969 + 14. B(H 14,C 13) 1.0845 0.000017 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000073 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000026 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000033 -0.0001 1.0811 + 18. B(C 18,C 0) 1.3941 -0.000072 0.0002 1.3943 + 19. B(C 18,C 4) 1.3848 0.000129 -0.0001 1.3847 + 20. B(H 19,C 18) 1.0827 -0.000014 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.17 0.000101 -0.02 119.15 + 22. A(C 1,C 0,C 18) 117.94 -0.000093 0.02 117.97 + 23. A(C 1,C 0,C 13) 122.89 -0.000008 -0.00 122.89 + 24. A(C 0,C 1,C 2) 120.90 0.000039 -0.01 120.89 + 25. A(C 0,C 1,H 5) 120.01 0.000010 -0.00 120.01 + 26. A(C 2,C 1,H 5) 119.09 -0.000049 0.01 119.10 + 27. A(C 1,C 2,H 6) 119.55 -0.000027 0.03 119.58 + 28. A(C 1,C 2,C 3) 120.93 0.000042 -0.04 120.88 + 29. A(C 3,C 2,H 6) 119.52 -0.000015 0.01 119.54 + 30. A(C 2,C 3,C 8) 120.15 -0.001066 0.30 120.45 + 31. A(C 4,C 3,C 8) 121.43 0.001100 -0.24 121.20 + 32. A(C 2,C 3,C 4) 118.37 -0.000074 0.08 118.46 + 33. A(C 3,C 4,H 7) 119.65 -0.000109 0.05 119.70 + 34. A(H 7,C 4,C 18) 119.68 -0.000023 0.02 119.70 + 35. A(C 3,C 4,C 18) 120.68 0.000132 -0.06 120.61 + 36. A(C 3,C 8,C 9) 123.95 -0.000801 0.27 124.22 + 37. A(C 3,C 8,H 11) 116.36 0.001411 -0.33 116.03 + 38. A(C 9,C 8,H 11) 119.60 -0.000705 0.33 119.93 + 39. A(H 10,C 9,H 12) 115.85 0.000004 0.15 116.00 + 40. A(C 8,C 9,H 10) 122.34 0.000187 -0.18 122.16 + 41. A(C 8,C 9,H 12) 121.80 -0.000204 0.03 121.83 + 42. A(C 0,C 13,H 14) 114.15 0.000022 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000040 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.96 0.000018 -0.01 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000005 -0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000012 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000007 0.01 115.60 + 48. A(C 0,C 18,C 4) 121.18 -0.000050 0.01 121.19 + 49. A(C 0,C 18,H 19) 119.35 0.000055 -0.01 119.35 + 50. A(C 4,C 18,H 19) 119.47 -0.000005 -0.00 119.47 + 51. D(C 2,C 1,C 0,C 13) -179.95 0.000045 -0.07 -180.02 + 52. D(C 2,C 1,C 0,C 18) -0.05 -0.000018 -0.07 -0.12 + 53. D(H 5,C 1,C 0,C 13) -0.29 -0.000077 0.18 -0.11 + 54. D(H 5,C 1,C 0,C 18) 179.62 -0.000141 0.18 179.80 + 55. D(C 3,C 2,C 1,H 5) -179.89 -0.000093 0.02 -179.87 + 56. D(C 3,C 2,C 1,C 0) -0.23 -0.000215 0.27 0.04 + 57. D(H 6,C 2,C 1,H 5) 0.33 0.000051 -0.28 0.05 + 58. D(H 6,C 2,C 1,C 0) 180.00 -0.000071 -0.03 179.97 + 59. D(C 4,C 3,C 2,H 6) -179.62 0.000311 -0.20 -179.83 + 60. D(C 4,C 3,C 2,C 1) 0.61 0.000455 -0.51 0.10 + 61. D(C 8,C 3,C 2,H 6) -1.91 -0.000803 1.71 -0.20 + 62. D(C 8,C 3,C 2,C 1) 178.32 -0.000660 1.41 179.72 + 63. D(H 7,C 4,C 3,C 2) 179.58 -0.000310 0.20 179.78 + 64. D(H 7,C 4,C 3,C 8) 1.90 0.000872 -1.80 0.10 + 65. D(C 18,C 4,C 3,C 2) -0.72 -0.000472 0.55 -0.16 + 66. D(C 18,C 4,C 3,C 8) -178.40 0.000710 -1.45 -179.85 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.002461 0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 79.46 0.001282 2.01 81.47 + 69. D(H 11,C 8,C 3,C 2) 78.42 0.000559 2.40 80.82 + 70. D(H 11,C 8,C 3,C 4) -103.95 -0.000619 4.41 -99.54 + 71. D(H 10,C 9,C 8,C 3) -1.44 -0.000197 -0.47 -1.90 + 72. D(H 10,C 9,C 8,H 11) -177.93 0.001695 -2.85 -180.78 + 73. D(H 12,C 9,C 8,C 3) 177.82 -0.001452 2.49 180.31 + 74. D(H 12,C 9,C 8,H 11) 1.33 0.000440 0.11 1.44 + 75. D(H 14,C 13,C 0,C 1) 179.20 -0.000029 0.00 179.20 + 76. D(H 14,C 13,C 0,C 18) -0.71 0.000035 0.00 -0.70 + 77. D(C 15,C 13,C 0,C 1) -0.89 -0.000044 0.04 -0.85 + 78. D(C 15,C 13,C 0,C 18) 179.20 0.000021 0.04 179.24 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000003 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.92 -0.000013 0.03 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000013 -0.02 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.06 -0.000003 0.01 -0.05 + 83. D(C 4,C 18,C 0,C 1) -0.07 0.000001 0.12 0.05 + 84. D(H 19,C 18,C 4,C 3) -179.81 0.000135 -0.16 -179.97 + 85. D(H 19,C 18,C 0,C 1) -179.80 0.000116 -0.09 -179.89 + 86. D(H 19,C 18,C 0,C 13) 0.11 0.000055 -0.09 0.02 + 87. D(C 0,C 18,C 4,C 3) 0.46 0.000251 -0.37 0.09 + 88. D(C 4,C 18,C 0,C 13) 179.84 -0.000060 0.12 179.96 + 89. D(C 0,C 18,C 4,H 7) -179.84 0.000089 -0.02 -179.86 + 90. D(H 19,C 18,C 4,H 7) -0.11 -0.000026 0.19 0.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.404939 -1.352658 -0.011100 + C -0.898389 -0.900710 0.203235 + C -1.166084 0.446909 0.357603 + C -0.141870 1.391042 0.302414 + C 1.157880 0.946224 0.086164 + H -1.715284 -1.607807 0.249108 + H -2.184877 0.773883 0.522464 + H 1.968295 1.662201 0.036072 + C -0.447467 2.861514 0.467093 + C -0.586266 3.700029 -0.529799 + H -0.459982 3.395556 -1.559986 + H -0.569890 3.210416 1.488511 + H -0.799860 4.747790 -0.368072 + C 0.745297 -2.800104 -0.183426 + H 1.798917 -2.990693 -0.355355 + C -0.086555 -3.815856 -0.144940 + H -1.147953 -3.703687 0.022426 + H 0.260100 -4.830688 -0.281663 + C 1.425046 -0.403857 -0.066859 + H 2.444004 -0.729505 -0.233891 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.765223 -2.556154 -0.020976 + 1 C 6.0000 0 12.011 -1.697708 -1.702096 0.384059 + 2 C 6.0000 0 12.011 -2.203580 0.844537 0.675772 + 3 C 6.0000 0 12.011 -0.268095 2.628689 0.571480 + 4 C 6.0000 0 12.011 2.188077 1.788105 0.162827 + 5 H 1.0000 0 1.008 -3.241417 -3.038315 0.470746 + 6 H 1.0000 0 1.008 -4.128819 1.462427 0.987314 + 7 H 1.0000 0 1.008 3.719538 3.141104 0.068166 + 8 C 6.0000 0 12.011 -0.845589 5.407478 0.882677 + 9 C 6.0000 0 12.011 -1.107883 6.992042 -1.001174 + 10 H 1.0000 0 1.008 -0.869240 6.416670 -2.947947 + 11 H 1.0000 0 1.008 -1.076937 6.066808 2.812879 + 12 H 1.0000 0 1.008 -1.511517 8.972023 -0.695556 + 13 C 6.0000 0 12.011 1.408407 -5.291429 -0.346625 + 14 H 1.0000 0 1.008 3.399461 -5.651590 -0.671523 + 15 C 6.0000 0 12.011 -0.163565 -7.210924 -0.273897 + 16 H 1.0000 0 1.008 -2.169317 -6.998954 0.042379 + 17 H 1.0000 0 1.008 0.491517 -9.128677 -0.532266 + 18 C 6.0000 0 12.011 2.692946 -0.763179 -0.126345 + 19 H 1.0000 0 1.008 4.618497 -1.378564 -0.441990 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396015053355 0.00000000 0.00000000 + C 2 1 0 1.382595362981 120.89438503 0.00000000 + C 3 2 1 1.394076080738 120.89352257 0.04791400 + C 4 3 2 1.390675226957 118.43677710 0.09288628 + H 2 1 3 1.081391859954 120.00543064 179.91690753 + H 3 2 1 1.082602775332 119.57706062 179.97788860 + H 5 4 3 1.082544590983 119.69091038 179.77997103 + C 4 3 2 1.510892389187 120.41190166 179.75768785 + C 9 4 3 1.310024892088 124.15548626 261.81818638 + H 10 9 4 1.081636992436 122.15607370 358.12318515 + H 9 4 3 1.086285771493 115.96845218 80.78525182 + H 10 9 4 1.081471547987 121.81997472 180.34175737 + C 1 2 3 1.496876054171 122.88866770 179.97507194 + H 14 1 2 1.084435280783 114.14930710 179.20214208 + C 14 1 2 1.313473200078 126.89988052 359.14713634 + H 16 14 1 1.080352101944 123.12434431 0.00000000 + H 16 14 1 1.081085231088 121.27574347 180.01112437 + C 5 4 3 1.384742842196 120.62091770 359.83672140 + H 19 5 4 1.082691473596 119.46380023 180.03057547 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638086129672 0.00000000 0.00000000 + C 2 1 0 2.612726590064 120.89438503 0.00000000 + C 3 2 1 2.634422002445 120.89352257 0.04791400 + C 4 3 2 2.627995320178 118.43677710 0.09288628 + H 2 1 3 2.043534458764 120.00543064 179.91690753 + H 3 2 1 2.045822757201 119.57706062 179.97788860 + H 5 4 3 2.045712804716 119.69091038 179.77997103 + C 4 3 2 2.855172833390 120.41190166 179.75768785 + C 9 4 3 2.475588274665 124.15548626 261.81818638 + H 10 9 4 2.043997692023 122.15607370 358.12318515 + H 9 4 3 2.052782611298 115.96845218 80.78525182 + H 10 9 4 2.043685047323 121.81997472 180.34175737 + C 1 2 3 2.828685798808 122.88866770 179.97507194 + H 14 1 2 2.049285690641 114.14930710 179.20214208 + C 14 1 2 2.482104632392 126.89988052 359.14713634 + H 16 14 1 2.041569600880 123.12434431 0.00000000 + H 16 14 1 2.042955014183 121.27574347 180.01112437 + C 5 4 3 2.616784737657 120.62091770 359.83672140 + H 19 5 4 2.045990372627 119.46380023 180.03057547 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7705513977 0.000000000000 0.00417676 0.00017999 0.0115950 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77072186 -0.0001704621 0.001469 0.001469 0.013973 0.000587 + *** Restarting incremental Fock matrix formation *** + 2 -379.77131306 -0.0005911971 0.001808 0.002271 0.006677 0.000260 + 3 -379.77140894 -0.0000958851 0.000809 0.001769 0.004589 0.000175 + 4 -379.77142830 -0.0000193588 0.000070 0.000118 0.000183 0.000012 + 5 -379.77142848 -0.0000001814 0.000021 0.000052 0.000113 0.000007 + 6 -379.77142851 -0.0000000292 0.000007 0.000013 0.000014 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77142851 Eh -10334.10595 eV + Last Energy change ... -9.6043e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7230e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771428512461 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000093162 0.000068319 0.000056006 + 2 C : -0.000011932 -0.000032203 -0.000015487 + 3 C : -0.000656042 0.000232674 -0.001072012 + 4 C : 0.000895201 -0.000112675 0.000878360 + 5 C : -0.000283851 0.000272754 0.000233378 + 6 H : 0.000044583 0.000035658 0.000012353 + 7 H : 0.000038534 0.000010187 -0.000026863 + 8 H : -0.000008990 -0.000031254 -0.000033903 + 9 C : 0.001542108 -0.000354834 0.000843886 + 10 C : -0.004437035 -0.000297323 -0.001197491 + 11 H : 0.001310327 0.000079500 0.000260669 + 12 H : 0.000509478 0.000339534 -0.000145622 + 13 H : 0.001058989 0.000075363 0.000243882 + 14 C : 0.000050815 0.000041682 -0.000020048 + 15 H : -0.000005256 -0.000007967 -0.000018124 + 16 C : -0.000061906 -0.000090060 0.000021891 + 17 H : 0.000014738 0.000012541 -0.000005839 + 18 H : 0.000000069 0.000014215 -0.000004511 + 19 C : -0.000118986 -0.000296419 -0.000012199 + 20 H : 0.000025992 0.000040307 0.000001676 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0056015159 +RMS gradient ... 0.0007231526 +MAX gradient ... 0.0044370351 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.923 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.773 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771428512 Eh +Current gradient norm .... 0.005601516 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999162133 +Lowest eigenvalues of augmented Hessian: + -0.000090906 0.011847742 0.012119554 0.021322547 0.024425805 +Length of the computed step .... 0.040961471 +The final length of the internal step .... 0.040961471 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0043177182 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0044519208 RMS(Int)= 0.9333219470 + Iter 1: RMS(Cart)= 0.0000571216 RMS(Int)= 0.0000457962 + Iter 2: RMS(Cart)= 0.0000002599 RMS(Int)= 0.0000002186 + Iter 3: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000048 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000242160 RMS(Int)= 0.0000724923 + Iter 1: RMS(Cart)= 0.0000133224 RMS(Int)= 0.0000398816 + Iter 2: RMS(Cart)= 0.0000073293 RMS(Int)= 0.0000219408 + Iter 3: RMS(Cart)= 0.0000040322 RMS(Int)= 0.0000120707 + Iter 4: RMS(Cart)= 0.0000022183 RMS(Int)= 0.0000066407 + Iter 5: RMS(Cart)= 0.0000012204 RMS(Int)= 0.0000036534 + Iter 6: RMS(Cart)= 0.0000006714 RMS(Int)= 0.0000020099 + Iter 7: RMS(Cart)= 0.0000003694 RMS(Int)= 0.0000011057 + Iter 8: RMS(Cart)= 0.0000002032 RMS(Int)= 0.0000006083 + Iter 9: RMS(Cart)= 0.0000001118 RMS(Int)= 0.0000003347 + Iter 10: RMS(Cart)= 0.0000000615 RMS(Int)= 0.0000001841 + Iter 11: RMS(Cart)= 0.0000000338 RMS(Int)= 0.0000001013 + Iter 12: RMS(Cart)= 0.0000000186 RMS(Int)= 0.0000000557 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000570778 0.0000050000 NO + RMS gradient 0.0002755378 0.0001000000 NO + MAX gradient 0.0012703900 0.0003000000 NO + RMS step 0.0043177182 0.0020000000 NO + MAX step 0.0235740766 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.10 + Max(Dihed) 1.35 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000031 -0.0000 1.3960 + 2. B(C 2,C 1) 1.3826 0.000006 -0.0000 1.3826 + 3. B(C 3,C 2) 1.3941 0.000191 -0.0002 1.3939 + 4. B(C 4,C 3) 1.3907 -0.000348 0.0003 1.3909 + 5. B(H 5,C 1) 1.0814 -0.000056 0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 -0.000037 0.0000 1.0826 + 7. B(H 7,C 4) 1.0825 -0.000026 0.0000 1.0825 + 8. B(C 8,C 3) 1.5109 -0.000150 0.0002 1.5111 + 9. B(C 9,C 8) 1.3100 0.000655 -0.0002 1.3098 + 10. B(H 10,C 9) 1.0816 -0.000118 0.0003 1.0819 + 11. B(H 11,C 8) 1.0863 -0.000085 0.0000 1.0863 + 12. B(H 12,C 9) 1.0815 -0.000100 -0.0000 1.0814 + 13. B(C 13,C 0) 1.4969 0.000031 -0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000001 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000079 -0.0001 1.3134 + 16. B(H 16,C 15) 1.0804 -0.000014 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000013 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3943 -0.000064 0.0000 1.3943 + 19. B(C 18,C 4) 1.3847 0.000207 -0.0001 1.3846 + 20. B(H 19,C 18) 1.0827 0.000012 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.15 0.000021 -0.00 119.14 + 22. A(C 1,C 0,C 18) 117.96 0.000007 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.89 -0.000028 0.00 122.89 + 24. A(C 0,C 1,C 2) 120.89 -0.000004 -0.00 120.89 + 25. A(C 0,C 1,H 5) 120.01 0.000002 0.00 120.01 + 26. A(C 2,C 1,H 5) 119.10 0.000002 0.00 119.10 + 27. A(C 1,C 2,H 6) 119.58 0.000075 -0.01 119.57 + 28. A(C 1,C 2,C 3) 120.89 -0.000108 0.01 120.90 + 29. A(C 3,C 2,H 6) 119.53 0.000033 -0.00 119.53 + 30. A(C 2,C 3,C 8) 120.41 -0.000706 0.09 120.50 + 31. A(C 4,C 3,C 8) 121.15 0.000543 -0.06 121.09 + 32. A(C 2,C 3,C 4) 118.44 0.000161 -0.02 118.42 + 33. A(C 3,C 4,H 7) 119.69 0.000070 -0.01 119.68 + 34. A(H 7,C 4,C 18) 119.69 0.000023 -0.00 119.69 + 35. A(C 3,C 4,C 18) 120.62 -0.000093 0.01 120.63 + 36. A(C 3,C 8,C 9) 124.16 -0.000535 0.06 124.22 + 37. A(C 3,C 8,H 11) 115.97 0.000550 -0.10 115.87 + 38. A(C 9,C 8,H 11) 119.87 -0.000020 -0.00 119.86 + 39. A(H 10,C 9,H 12) 115.99 0.000317 -0.04 115.95 + 40. A(C 8,C 9,H 10) 122.16 -0.000224 0.03 122.19 + 41. A(C 8,C 9,H 12) 121.82 -0.000157 0.03 121.85 + 42. A(C 0,C 13,H 14) 114.15 0.000017 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000015 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000003 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000015 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000002 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000013 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 0.000036 -0.00 121.19 + 49. A(C 0,C 18,H 19) 119.35 0.000029 -0.00 119.34 + 50. A(C 4,C 18,H 19) 119.46 -0.000065 0.01 119.47 + 51. D(C 2,C 1,C 0,C 13) 179.98 0.000018 -0.04 179.93 + 52. D(C 2,C 1,C 0,C 18) -0.12 -0.000032 -0.03 -0.14 + 53. D(H 5,C 1,C 0,C 13) -0.11 -0.000004 -0.03 -0.14 + 54. D(H 5,C 1,C 0,C 18) 179.80 -0.000054 -0.01 179.79 + 55. D(C 3,C 2,C 1,H 5) -179.87 -0.000058 0.00 -179.87 + 56. D(C 3,C 2,C 1,C 0) 0.05 -0.000079 0.02 0.07 + 57. D(H 6,C 2,C 1,H 5) 0.06 -0.000027 -0.04 0.02 + 58. D(H 6,C 2,C 1,C 0) 179.98 -0.000049 -0.02 179.96 + 59. D(C 4,C 3,C 2,H 6) -179.84 0.000151 0.03 -179.81 + 60. D(C 4,C 3,C 2,C 1) 0.09 0.000181 -0.01 0.09 + 61. D(C 8,C 3,C 2,H 6) -0.17 -0.000187 -0.05 -0.22 + 62. D(C 8,C 3,C 2,C 1) 179.76 -0.000156 -0.09 179.67 + 63. D(H 7,C 4,C 3,C 2) 179.78 -0.000160 -0.02 179.76 + 64. D(H 7,C 4,C 3,C 8) 0.12 0.000185 0.03 0.14 + 65. D(C 18,C 4,C 3,C 2) -0.16 -0.000174 0.00 -0.16 + 66. D(C 18,C 4,C 3,C 8) -179.83 0.000170 0.05 -179.78 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.001057 0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 81.47 0.000709 -0.07 81.41 + 69. D(H 11,C 8,C 3,C 2) 80.79 0.000745 -0.25 80.53 + 70. D(H 11,C 8,C 3,C 4) -99.56 0.000397 -0.32 -99.88 + 71. D(H 10,C 9,C 8,C 3) -1.88 -0.001294 1.05 -0.82 + 72. D(H 10,C 9,C 8,H 11) 179.19 -0.000977 1.35 180.54 + 73. D(H 12,C 9,C 8,C 3) -179.66 0.000766 -1.22 -180.88 + 74. D(H 12,C 9,C 8,H 11) 1.41 0.001084 -0.92 0.49 + 75. D(H 14,C 13,C 0,C 1) 179.20 -0.000039 0.05 179.25 + 76. D(H 14,C 13,C 0,C 18) -0.70 0.000011 0.03 -0.67 + 77. D(C 15,C 13,C 0,C 1) -0.85 -0.000034 0.05 -0.80 + 78. D(C 15,C 13,C 0,C 18) 179.24 0.000017 0.03 179.27 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000001 -0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000007 -0.00 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000008 0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000002 0.00 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.05 0.000039 0.02 0.07 + 84. D(H 19,C 18,C 4,C 3) -179.97 0.000045 0.01 -179.96 + 85. D(H 19,C 18,C 0,C 1) -179.89 0.000060 0.00 -179.88 + 86. D(H 19,C 18,C 0,C 13) 0.02 0.000012 0.02 0.04 + 87. D(C 0,C 18,C 4,C 3) 0.10 0.000066 -0.01 0.08 + 88. D(C 4,C 18,C 0,C 13) 179.96 -0.000009 0.04 180.00 + 89. D(C 0,C 18,C 4,H 7) -179.85 0.000052 0.01 -179.84 + 90. D(H 19,C 18,C 4,H 7) 0.09 0.000030 0.03 0.11 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.405345 -1.352780 -0.011047 + C -0.897775 -0.899980 0.202628 + C -1.164560 0.447739 0.357569 + C -0.139949 1.391271 0.303232 + C 1.159786 0.945395 0.087350 + H -1.715192 -1.606519 0.247836 + H -2.183315 0.775273 0.521677 + H 1.970667 1.660869 0.037528 + C -0.442932 2.862594 0.466765 + C -0.579337 3.701922 -0.529535 + H -0.469471 3.394850 -1.561131 + H -0.569951 3.209925 1.488189 + H -0.810080 4.746126 -0.368589 + C 0.744961 -2.800394 -0.182988 + H 1.798679 -2.991633 -0.353524 + C -0.087529 -3.815573 -0.145629 + H -1.149073 -3.702787 0.020399 + H 0.258682 -4.830613 -0.281905 + C 1.426132 -0.404652 -0.066107 + H 2.444912 -0.731032 -0.232717 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.765991 -2.556384 -0.020876 + 1 C 6.0000 0 12.011 -1.696550 -1.700715 0.382912 + 2 C 6.0000 0 12.011 -2.200700 0.846104 0.675707 + 3 C 6.0000 0 12.011 -0.264466 2.629121 0.573025 + 4 C 6.0000 0 12.011 2.191679 1.786538 0.165067 + 5 H 1.0000 0 1.008 -3.241243 -3.035882 0.468342 + 6 H 1.0000 0 1.008 -4.125868 1.465053 0.985826 + 7 H 1.0000 0 1.008 3.724022 3.138587 0.070918 + 8 C 6.0000 0 12.011 -0.837020 5.409519 0.882058 + 9 C 6.0000 0 12.011 -1.094788 6.995619 -1.000676 + 10 H 1.0000 0 1.008 -0.887172 6.415336 -2.950110 + 11 H 1.0000 0 1.008 -1.077051 6.065879 2.812269 + 12 H 1.0000 0 1.008 -1.530829 8.968878 -0.696532 + 13 C 6.0000 0 12.011 1.407772 -5.291978 -0.345798 + 14 H 1.0000 0 1.008 3.399011 -5.653367 -0.668064 + 15 C 6.0000 0 12.011 -0.165406 -7.210388 -0.275199 + 16 H 1.0000 0 1.008 -2.171433 -6.997253 0.038548 + 17 H 1.0000 0 1.008 0.488839 -9.128535 -0.532722 + 18 C 6.0000 0 12.011 2.694999 -0.764682 -0.124924 + 19 H 1.0000 0 1.008 4.620213 -1.381451 -0.439770 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395997390134 0.00000000 0.00000000 + C 2 1 0 1.382579618936 120.89422005 0.00000000 + C 3 2 1 1.393927117448 120.90489474 0.06956643 + C 4 3 2 1.390943086513 118.41952739 0.08323848 + H 2 1 3 1.081393346704 120.00523073 179.93591266 + H 3 2 1 1.082622458429 119.56922915 179.96423524 + H 5 4 3 1.082549093499 119.68381324 179.75797997 + C 4 3 2 1.511070357116 120.49606635 179.68745945 + C 9 4 3 1.309843799822 124.22836753 261.81818476 + H 10 9 4 1.081921497627 122.19489968 359.18595079 + H 9 4 3 1.086314727826 115.88246097 80.51840156 + H 10 9 4 1.081437805937 121.85299528 179.13146080 + C 1 2 3 1.496826402056 122.89285479 179.93024106 + H 14 1 2 1.084425114905 114.14720281 179.25391670 + C 14 1 2 1.313401032990 126.90184468 359.19685626 + H 16 14 1 1.080352404819 123.12628892 0.00000000 + H 16 14 1 1.081082480979 121.27523442 180.01404951 + C 5 4 3 1.384599778001 120.63102121 359.83962041 + H 19 5 4 1.082679549591 119.47198530 180.03603824 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638052751021 0.00000000 0.00000000 + C 2 1 0 2.612696838130 120.89422005 0.00000000 + C 3 2 1 2.634140502622 120.90489474 0.06956643 + C 4 3 2 2.628501501380 118.41952739 0.08323848 + H 2 1 3 2.043537268316 120.00523073 179.93591266 + H 3 2 1 2.045859952863 119.56922915 179.96423524 + H 5 4 3 2.045721313238 119.68381324 179.75797997 + C 4 3 2 2.855509144036 120.49606635 179.68745945 + C 9 4 3 2.475246059879 124.22836753 261.81818476 + H 10 9 4 2.044535328916 122.19489968 359.18595079 + H 9 4 3 2.052837330836 115.88246097 80.51840156 + H 10 9 4 2.043621284089 121.85299528 179.13146080 + C 1 2 3 2.828591969908 122.89285479 179.93024106 + H 14 1 2 2.049266479916 114.14720281 179.25391670 + C 14 1 2 2.481968256360 126.90184468 359.19685626 + H 16 14 1 2.041570173232 123.12628892 0.00000000 + H 16 14 1 2.042949817231 121.27523442 180.01404951 + C 5 4 3 2.616514385511 120.63102121 359.83962041 + H 19 5 4 2.045967839524 119.47198530 180.03603824 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77143615 -379.7714361535 0.002547 0.002547 0.004798 0.000138 + *** Restarting incremental Fock matrix formation *** + 1 -379.77146310 -0.0000269506 0.001149 0.001115 0.002634 0.000078 + 2 -379.77146937 -0.0000062696 0.000365 0.000539 0.001282 0.000039 + 3 -379.77147021 -0.0000008338 0.000022 0.000028 0.000055 0.000003 + 4 -379.77147022 -0.0000000128 0.000011 0.000024 0.000053 0.000003 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77147022 Eh -10334.10708 eV + Last Energy change ... -3.9424e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3183e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771470224307 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000170187 0.000073031 0.000028725 + 2 C : -0.000129588 0.000061808 -0.000069549 + 3 C : -0.000412884 -0.000008058 -0.001061900 + 4 C : 0.000099281 -0.000280044 0.001217407 + 5 C : -0.000135682 0.000206262 0.000249084 + 6 H : 0.000048605 0.000024764 0.000013408 + 7 H : 0.000031660 0.000019908 -0.000040643 + 8 H : 0.000000014 -0.000032371 -0.000045161 + 9 C : 0.001596487 0.000016180 0.000318046 + 10 C : -0.001036380 0.000393188 -0.000449466 + 11 H : -0.000037962 -0.000202827 -0.000090217 + 12 H : 0.000118458 0.000128831 -0.000114909 + 13 H : -0.000190717 -0.000190213 0.000089861 + 14 C : -0.000010227 -0.000019195 0.000014649 + 15 H : -0.000012303 -0.000005047 -0.000010523 + 16 C : 0.000011506 0.000007200 0.000009843 + 17 H : 0.000015265 0.000009304 -0.000000045 + 18 H : 0.000001226 0.000017369 -0.000004892 + 19 C : -0.000141333 -0.000252894 -0.000059855 + 20 H : 0.000014387 0.000032803 0.000006135 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0027218004 +RMS gradient ... 0.0003513829 +MAX gradient ... 0.0015964868 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.925 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.774 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771470224 Eh +Current gradient norm .... 0.002721800 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999913066 +Lowest eigenvalues of augmented Hessian: + -0.000004827 0.011781360 0.012053275 0.021322455 0.024382504 +Length of the computed step .... 0.013186782 +The final length of the internal step .... 0.013186782 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0013900089 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0023958149 RMS(Int)= 0.0013894938 + Iter 1: RMS(Cart)= 0.0000040560 RMS(Int)= 0.0000022917 + Iter 2: RMS(Cart)= 0.0000000117 RMS(Int)= 0.0000000083 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000059370 RMS(Int)= 0.0000178015 + Iter 1: RMS(Cart)= 0.0000032678 RMS(Int)= 0.0000097981 + Iter 2: RMS(Cart)= 0.0000017986 RMS(Int)= 0.0000053929 + Iter 3: RMS(Cart)= 0.0000009900 RMS(Int)= 0.0000029683 + Iter 4: RMS(Cart)= 0.0000005449 RMS(Int)= 0.0000016338 + Iter 5: RMS(Cart)= 0.0000002999 RMS(Int)= 0.0000008992 + Iter 6: RMS(Cart)= 0.0000001651 RMS(Int)= 0.0000004950 + Iter 7: RMS(Cart)= 0.0000000909 RMS(Int)= 0.0000002724 + Iter 8: RMS(Cart)= 0.0000000500 RMS(Int)= 0.0000001499 + Iter 9: RMS(Cart)= 0.0000000275 RMS(Int)= 0.0000000825 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000417118 0.0000050000 NO + RMS gradient 0.0000970939 0.0001000000 YES + MAX gradient 0.0004740081 0.0003000000 NO + RMS step 0.0013900089 0.0020000000 YES + MAX step 0.0066926094 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.05 + Max(Dihed) 0.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000075 -0.0000 1.3959 + 2. B(C 2,C 1) 1.3826 -0.000073 0.0000 1.3826 + 3. B(C 3,C 2) 1.3939 0.000174 -0.0001 1.3938 + 4. B(C 4,C 3) 1.3909 -0.000197 0.0002 1.3911 + 5. B(H 5,C 1) 1.0814 -0.000052 0.0001 1.0815 + 6. B(H 6,C 2) 1.0826 -0.000030 0.0000 1.0827 + 7. B(H 7,C 4) 1.0825 -0.000019 0.0000 1.0826 + 8. B(C 8,C 3) 1.5111 0.000024 -0.0000 1.5110 + 9. B(C 9,C 8) 1.3098 0.000474 -0.0003 1.3095 + 10. B(H 10,C 9) 1.0819 0.000140 -0.0001 1.0818 + 11. B(H 11,C 8) 1.0863 -0.000081 0.0001 1.0864 + 12. B(H 12,C 9) 1.0814 -0.000130 0.0002 1.0816 + 13. B(C 13,C 0) 1.4968 -0.000009 0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000009 0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 -0.000044 0.0000 1.3134 + 16. B(H 16,C 15) 1.0804 -0.000014 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000015 0.0000 1.0811 + 18. B(C 18,C 0) 1.3943 -0.000130 0.0001 1.3944 + 19. B(C 18,C 4) 1.3846 0.000124 -0.0001 1.3845 + 20. B(H 19,C 18) 1.0827 0.000003 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.14 -0.000007 0.00 119.15 + 22. A(C 1,C 0,C 18) 117.96 0.000021 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.89 -0.000014 0.00 122.89 + 24. A(C 0,C 1,C 2) 120.89 -0.000021 0.00 120.90 + 25. A(C 0,C 1,H 5) 120.01 -0.000000 0.00 120.01 + 26. A(C 2,C 1,H 5) 119.10 0.000021 -0.00 119.10 + 27. A(C 1,C 2,H 6) 119.57 0.000050 -0.01 119.56 + 28. A(C 1,C 2,C 3) 120.90 -0.000046 0.01 120.91 + 29. A(C 3,C 2,H 6) 119.53 -0.000005 -0.00 119.53 + 30. A(C 2,C 3,C 8) 120.50 -0.000283 0.02 120.52 + 31. A(C 4,C 3,C 8) 121.08 0.000212 -0.02 121.06 + 32. A(C 2,C 3,C 4) 118.42 0.000068 -0.02 118.40 + 33. A(C 3,C 4,H 7) 119.68 0.000060 -0.01 119.67 + 34. A(H 7,C 4,C 18) 119.69 -0.000003 -0.00 119.68 + 35. A(C 3,C 4,C 18) 120.63 -0.000057 0.01 120.64 + 36. A(C 3,C 8,C 9) 124.23 -0.000273 0.03 124.26 + 37. A(C 3,C 8,H 11) 115.88 0.000279 -0.02 115.86 + 38. A(C 9,C 8,H 11) 119.88 -0.000019 -0.01 119.87 + 39. A(H 10,C 9,H 12) 115.95 0.000188 -0.05 115.91 + 40. A(C 8,C 9,H 10) 122.19 -0.000131 0.03 122.23 + 41. A(C 8,C 9,H 12) 121.85 -0.000057 0.01 121.86 + 42. A(C 0,C 13,H 14) 114.15 0.000014 -0.00 114.14 + 43. A(C 0,C 13,C 15) 126.90 -0.000011 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000002 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000010 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 -0.000003 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000013 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 0.000034 -0.01 121.18 + 49. A(C 0,C 18,H 19) 119.34 0.000020 -0.00 119.34 + 50. A(C 4,C 18,H 19) 119.47 -0.000054 0.01 119.48 + 51. D(C 2,C 1,C 0,C 13) 179.93 -0.000008 0.03 179.96 + 52. D(C 2,C 1,C 0,C 18) -0.14 -0.000051 0.03 -0.11 + 53. D(H 5,C 1,C 0,C 13) -0.13 -0.000015 -0.03 -0.16 + 54. D(H 5,C 1,C 0,C 18) 179.79 -0.000057 -0.02 179.77 + 55. D(C 3,C 2,C 1,H 5) -179.87 -0.000053 -0.01 -179.88 + 56. D(C 3,C 2,C 1,C 0) 0.07 -0.000060 -0.06 0.01 + 57. D(H 6,C 2,C 1,H 5) 0.03 -0.000050 0.05 0.08 + 58. D(H 6,C 2,C 1,C 0) 179.96 -0.000057 0.00 179.96 + 59. D(C 4,C 3,C 2,H 6) -179.81 0.000165 0.03 -179.79 + 60. D(C 4,C 3,C 2,C 1) 0.08 0.000168 0.09 0.17 + 61. D(C 8,C 3,C 2,H 6) -0.21 -0.000205 -0.20 -0.41 + 62. D(C 8,C 3,C 2,C 1) 179.69 -0.000203 -0.14 179.55 + 63. D(H 7,C 4,C 3,C 2) 179.76 -0.000170 -0.02 179.74 + 64. D(H 7,C 4,C 3,C 8) 0.16 0.000206 0.20 0.36 + 65. D(C 18,C 4,C 3,C 2) -0.16 -0.000168 -0.09 -0.25 + 66. D(C 18,C 4,C 3,C 8) -179.76 0.000207 0.13 -179.64 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.001255 -0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 81.41 0.000874 -0.23 81.18 + 69. D(H 11,C 8,C 3,C 2) 80.52 0.000602 -0.15 80.37 + 70. D(H 11,C 8,C 3,C 4) -99.89 0.000221 -0.38 -100.27 + 71. D(H 10,C 9,C 8,C 3) -0.81 -0.000265 -0.08 -0.89 + 72. D(H 10,C 9,C 8,H 11) -179.47 0.000409 0.09 -179.38 + 73. D(H 12,C 9,C 8,C 3) 179.13 -0.000530 0.19 179.32 + 74. D(H 12,C 9,C 8,H 11) 0.48 0.000144 0.36 0.84 + 75. D(H 14,C 13,C 0,C 1) 179.25 -0.000033 0.05 179.30 + 76. D(H 14,C 13,C 0,C 18) -0.67 0.000010 0.04 -0.63 + 77. D(C 15,C 13,C 0,C 1) -0.80 -0.000029 0.04 -0.76 + 78. D(C 15,C 13,C 0,C 18) 179.27 0.000014 0.03 179.30 + 79. D(H 16,C 15,C 13,C 0) 0.00 -0.000004 0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.94 0.000001 -0.00 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000008 0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000003 0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.07 0.000051 -0.04 0.03 + 84. D(H 19,C 18,C 4,C 3) -179.96 0.000047 0.03 -179.93 + 85. D(H 19,C 18,C 0,C 1) -179.88 0.000064 0.00 -179.88 + 86. D(H 19,C 18,C 0,C 13) 0.05 0.000023 0.01 0.06 + 87. D(C 0,C 18,C 4,C 3) 0.09 0.000060 0.07 0.16 + 88. D(C 4,C 18,C 0,C 13) 180.00 0.000010 -0.03 179.97 + 89. D(C 0,C 18,C 4,H 7) -179.83 0.000062 -0.01 -179.84 + 90. D(H 19,C 18,C 4,H 7) 0.12 0.000049 -0.05 0.07 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.405239 -1.352682 -0.010755 + C -0.897717 -0.900225 0.204354 + C -1.164731 0.447442 0.359653 + C -0.140508 1.391221 0.305578 + C 1.159141 0.945620 0.087610 + H -1.715100 -1.606940 0.249574 + H -2.183495 0.774522 0.524930 + H 1.969799 1.661387 0.037620 + C -0.443611 2.862777 0.466459 + C -0.578519 3.700954 -0.530592 + H -0.466153 3.393799 -1.561748 + H -0.574696 3.210717 1.487299 + H -0.806483 4.746197 -0.371014 + C 0.744995 -2.800153 -0.183688 + H 1.798741 -2.991128 -0.354446 + C -0.087352 -3.815502 -0.146753 + H -1.148910 -3.703004 0.019530 + H 0.258995 -4.830448 -0.283575 + C 1.425846 -0.404224 -0.066143 + H 2.444520 -0.730331 -0.233894 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.765792 -2.556198 -0.020323 + 1 C 6.0000 0 12.011 -1.696439 -1.701178 0.386173 + 2 C 6.0000 0 12.011 -2.201022 0.845544 0.679646 + 3 C 6.0000 0 12.011 -0.265521 2.629027 0.577458 + 4 C 6.0000 0 12.011 2.190459 1.786963 0.165559 + 5 H 1.0000 0 1.008 -3.241070 -3.036676 0.471627 + 6 H 1.0000 0 1.008 -4.126208 1.463635 0.991973 + 7 H 1.0000 0 1.008 3.722380 3.139566 0.071091 + 8 C 6.0000 0 12.011 -0.838303 5.409865 0.881480 + 9 C 6.0000 0 12.011 -1.093243 6.993789 -1.002673 + 10 H 1.0000 0 1.008 -0.880902 6.413350 -2.951276 + 11 H 1.0000 0 1.008 -1.086019 6.067377 2.810588 + 12 H 1.0000 0 1.008 -1.524032 8.969012 -0.701115 + 13 C 6.0000 0 12.011 1.407836 -5.291523 -0.347120 + 14 H 1.0000 0 1.008 3.399128 -5.652412 -0.669805 + 15 C 6.0000 0 12.011 -0.165072 -7.210253 -0.277322 + 16 H 1.0000 0 1.008 -2.171126 -6.997663 0.036907 + 17 H 1.0000 0 1.008 0.489430 -9.128224 -0.535879 + 18 C 6.0000 0 12.011 2.694458 -0.763873 -0.124993 + 19 H 1.0000 0 1.008 4.619473 -1.380126 -0.441995 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395952843068 0.00000000 0.00000000 + C 2 1 0 1.382613758993 120.89679544 0.00000000 + C 3 2 1 1.393799057043 120.91324172 0.00000000 + C 4 3 2 1.391099118754 118.40584591 0.17413257 + H 2 1 3 1.081483523885 120.00586473 179.88292515 + H 3 2 1 1.082671747770 119.56023178 179.96705188 + H 5 4 3 1.082583511358 119.67235346 179.73834439 + C 4 3 2 1.511036741619 120.52403530 179.55472761 + C 9 4 3 1.309522942580 124.25928941 261.81818630 + H 10 9 4 1.081782682707 122.22977189 359.10920717 + H 9 4 3 1.086444066869 115.85737056 80.36250993 + H 10 9 4 1.081649151905 121.86386611 179.32180749 + C 1 2 3 1.496834929511 122.89463158 179.95585608 + H 14 1 2 1.084440046917 114.14494173 179.30447149 + C 14 1 2 1.313429716845 126.90319048 359.23746799 + H 16 14 1 1.080375656320 123.12817383 0.00000000 + H 16 14 1 1.081107524255 121.27608296 180.02537011 + C 5 4 3 1.384503926723 120.64230271 359.74584732 + H 19 5 4 1.082673709960 119.48003480 180.06524433 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637968569266 0.00000000 0.00000000 + C 2 1 0 2.612761353488 120.89679544 0.00000000 + C 3 2 1 2.633898503530 120.91324172 0.00000000 + C 4 3 2 2.628796359584 118.40584591 0.17413257 + H 2 1 3 2.043707678490 120.00586473 179.88292515 + H 3 2 1 2.045953096219 119.56023178 179.96705188 + H 5 4 3 2.045786353565 119.67235346 179.73834439 + C 4 3 2 2.855445619952 120.52403530 179.55472761 + C 9 4 3 2.474639727563 124.25928941 261.81818630 + H 10 9 4 2.044273006735 122.22977189 359.10920717 + H 9 4 3 2.053081746207 115.85737056 80.36250993 + H 10 9 4 2.044020670088 121.86386611 179.32180749 + C 1 2 3 2.828608084463 122.89463158 179.95585608 + H 14 1 2 2.049294697329 114.14494173 179.30447149 + C 14 1 2 2.482022460990 126.90319048 359.23746799 + H 16 14 1 2.041614112200 123.12817383 0.00000000 + H 16 14 1 2.042997142163 121.27608296 180.02537011 + C 5 4 3 2.616333252845 120.64230271 359.74584732 + H 19 5 4 2.045956804221 119.48003480 180.06524433 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77146641 -379.7714664088 0.000372 0.000372 0.000968 0.000052 + *** Restarting incremental Fock matrix formation *** + 1 -379.77147118 -0.0000047711 0.000171 0.000166 0.000582 0.000029 + 2 -379.77147239 -0.0000012069 0.000063 0.000116 0.000365 0.000017 + 3 -379.77147260 -0.0000002137 0.000016 0.000016 0.000044 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77147261 Eh -10334.10715 eV + Last Energy change ... -5.2336e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2403e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771472605896 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000148911 0.000045327 -0.000027195 + 2 C : -0.000079652 0.000138608 0.000033345 + 3 C : -0.000283252 -0.000012583 -0.001333624 + 4 C : -0.000020895 -0.000255643 0.001799139 + 5 C : -0.000143145 0.000094036 0.000004238 + 6 H : -0.000017166 -0.000028455 -0.000003346 + 7 H : -0.000000949 0.000025256 0.000009465 + 8 H : 0.000022986 -0.000011172 0.000005441 + 9 C : 0.001927544 0.000400271 -0.000436881 + 10 C : -0.001392369 -0.000303258 -0.000118030 + 11 H : -0.000058542 -0.000079246 0.000016809 + 12 H : -0.000073332 0.000089272 -0.000013425 + 13 H : 0.000030619 0.000060497 0.000060035 + 14 C : -0.000004809 0.000003111 -0.000011863 + 15 H : 0.000002730 -0.000002095 -0.000003038 + 16 C : -0.000001702 -0.000004435 0.000005167 + 17 H : -0.000004962 0.000004429 0.000004192 + 18 H : 0.000004367 -0.000005813 0.000000928 + 19 C : -0.000063217 -0.000180640 0.000005726 + 20 H : 0.000006834 0.000022534 0.000002918 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0033801698 +RMS gradient ... 0.0004363780 +MAX gradient ... 0.0019275443 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.754 sec ( 92.0%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771472606 Eh +Current gradient norm .... 0.003380170 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999992766 +Lowest eigenvalues of augmented Hessian: + -0.000001000 0.011708911 0.012469323 0.021326961 0.024501931 +Length of the computed step .... 0.003803791 +The final length of the internal step .... 0.003803791 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0004009547 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0008029906 RMS(Int)= 0.0004005377 + Iter 1: RMS(Cart)= 0.0000003823 RMS(Int)= 0.0000002702 + Iter 2: RMS(Cart)= 0.0000000005 RMS(Int)= 0.0000000003 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000041508 RMS(Int)= 0.0000124470 + Iter 1: RMS(Cart)= 0.0000022847 RMS(Int)= 0.0000068512 + Iter 2: RMS(Cart)= 0.0000012576 RMS(Int)= 0.0000037711 + Iter 3: RMS(Cart)= 0.0000006922 RMS(Int)= 0.0000020758 + Iter 4: RMS(Cart)= 0.0000003810 RMS(Int)= 0.0000011426 + Iter 5: RMS(Cart)= 0.0000002097 RMS(Int)= 0.0000006289 + Iter 6: RMS(Cart)= 0.0000001154 RMS(Int)= 0.0000003462 + Iter 7: RMS(Cart)= 0.0000000635 RMS(Int)= 0.0000001905 + Iter 8: RMS(Cart)= 0.0000000350 RMS(Int)= 0.0000001049 + Iter 9: RMS(Cart)= 0.0000000193 RMS(Int)= 0.0000000577 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000023816 0.0000050000 YES + RMS gradient 0.0000488408 0.0001000000 YES + MAX gradient 0.0002101084 0.0003000000 YES + RMS step 0.0004009547 0.0020000000 YES + MAX step 0.0021076984 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.12 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3960 0.000087 -0.0001 1.3959 + 2. B(C 2,C 1) 1.3826 -0.000090 0.0001 1.3827 + 3. B(C 3,C 2) 1.3938 0.000101 -0.0001 1.3937 + 4. B(C 4,C 3) 1.3911 -0.000104 0.0001 1.3912 + 5. B(H 5,C 1) 1.0815 0.000031 -0.0000 1.0815 + 6. B(H 6,C 2) 1.0827 0.000010 -0.0000 1.0827 + 7. B(H 7,C 4) 1.0826 0.000010 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5110 0.000024 -0.0000 1.5110 + 9. B(C 9,C 8) 1.3095 -0.000029 -0.0000 1.3095 + 10. B(H 10,C 9) 1.0818 0.000000 -0.0000 1.0818 + 11. B(H 11,C 8) 1.0864 0.000025 -0.0000 1.0864 + 12. B(H 12,C 9) 1.0816 0.000061 -0.0000 1.0816 + 13. B(C 13,C 0) 1.4968 0.000004 -0.0000 1.4968 + 14. B(H 14,C 13) 1.0844 0.000004 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 0.000006 0.0000 1.3134 + 16. B(H 16,C 15) 1.0804 0.000006 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000007 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3944 -0.000089 0.0001 1.3945 + 19. B(C 18,C 4) 1.3845 0.000094 -0.0001 1.3844 + 20. B(H 19,C 18) 1.0827 -0.000001 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.15 0.000009 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.96 0.000003 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.89 -0.000012 0.00 122.90 + 24. A(C 0,C 1,C 2) 120.90 -0.000007 0.00 120.90 + 25. A(C 0,C 1,H 5) 120.01 -0.000008 0.00 120.01 + 26. A(C 2,C 1,H 5) 119.10 0.000015 -0.00 119.09 + 27. A(C 1,C 2,H 6) 119.56 0.000026 -0.01 119.55 + 28. A(C 1,C 2,C 3) 120.91 -0.000003 0.00 120.92 + 29. A(C 3,C 2,H 6) 119.53 -0.000023 0.00 119.53 + 30. A(C 2,C 3,C 8) 120.52 -0.000210 0.04 120.57 + 31. A(C 4,C 3,C 8) 121.07 0.000194 -0.04 121.03 + 32. A(C 2,C 3,C 4) 118.41 0.000012 -0.00 118.40 + 33. A(C 3,C 4,H 7) 119.67 0.000030 -0.01 119.67 + 34. A(H 7,C 4,C 18) 119.69 -0.000016 0.00 119.69 + 35. A(C 3,C 4,C 18) 120.64 -0.000014 0.00 120.65 + 36. A(C 3,C 8,C 9) 124.26 -0.000132 0.03 124.29 + 37. A(C 3,C 8,H 11) 115.86 0.000172 -0.04 115.81 + 38. A(C 9,C 8,H 11) 119.87 -0.000056 0.01 119.87 + 39. A(H 10,C 9,H 12) 115.91 0.000080 -0.02 115.88 + 40. A(C 8,C 9,H 10) 122.23 -0.000059 0.01 122.24 + 41. A(C 8,C 9,H 12) 121.86 -0.000021 0.01 121.87 + 42. A(C 0,C 13,H 14) 114.14 0.000004 -0.00 114.14 + 43. A(C 0,C 13,C 15) 126.90 -0.000004 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000000 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000004 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000000 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000004 -0.00 115.59 + 48. A(C 0,C 18,C 4) 121.18 0.000008 -0.00 121.18 + 49. A(C 0,C 18,H 19) 119.34 0.000020 -0.00 119.33 + 50. A(C 4,C 18,H 19) 119.48 -0.000028 0.01 119.49 + 51. D(C 2,C 1,C 0,C 13) 179.96 0.000006 0.00 179.96 + 52. D(C 2,C 1,C 0,C 18) -0.11 -0.000033 -0.00 -0.11 + 53. D(H 5,C 1,C 0,C 13) -0.16 -0.000027 0.00 -0.16 + 54. D(H 5,C 1,C 0,C 18) 179.77 -0.000067 -0.00 179.77 + 55. D(C 3,C 2,C 1,H 5) -179.88 -0.000061 -0.00 -179.88 + 56. D(C 3,C 2,C 1,C 0) 0.01 -0.000095 0.00 0.01 + 57. D(H 6,C 2,C 1,H 5) 0.08 -0.000028 0.00 0.08 + 58. D(H 6,C 2,C 1,C 0) 179.97 -0.000061 0.00 179.97 + 59. D(C 4,C 3,C 2,H 6) -179.79 0.000185 0.00 -179.78 + 60. D(C 4,C 3,C 2,C 1) 0.17 0.000218 0.00 0.18 + 61. D(C 8,C 3,C 2,H 6) -0.41 -0.000287 0.01 -0.40 + 62. D(C 8,C 3,C 2,C 1) 179.55 -0.000254 0.01 179.56 + 63. D(H 7,C 4,C 3,C 2) 179.74 -0.000185 -0.00 179.74 + 64. D(H 7,C 4,C 3,C 8) 0.36 0.000293 -0.01 0.35 + 65. D(C 18,C 4,C 3,C 2) -0.25 -0.000218 -0.01 -0.26 + 66. D(C 18,C 4,C 3,C 8) -179.63 0.000260 -0.02 -179.65 + 67. D(C 9,C 8,C 3,C 2) -98.18 0.001360 0.00 -98.18 C + 68. D(C 9,C 8,C 3,C 4) 81.18 0.000874 0.01 81.19 + 69. D(H 11,C 8,C 3,C 2) 80.36 0.000635 -0.01 80.35 + 70. D(H 11,C 8,C 3,C 4) -100.27 0.000148 -0.00 -100.28 + 71. D(H 10,C 9,C 8,C 3) -0.89 -0.000312 -0.12 -1.01 + 72. D(H 10,C 9,C 8,H 11) -179.38 0.000438 -0.10 -179.48 + 73. D(H 12,C 9,C 8,C 3) 179.32 -0.000336 -0.06 179.26 + 74. D(H 12,C 9,C 8,H 11) 0.83 0.000414 -0.04 0.79 + 75. D(H 14,C 13,C 0,C 1) 179.30 -0.000025 0.04 179.34 + 76. D(H 14,C 13,C 0,C 18) -0.63 0.000014 0.04 -0.59 + 77. D(C 15,C 13,C 0,C 1) -0.76 -0.000030 0.05 -0.72 + 78. D(C 15,C 13,C 0,C 18) 179.30 0.000010 0.05 179.35 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000000 -0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.94 -0.000005 0.01 179.95 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000004 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 -0.000001 0.00 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.03 0.000033 0.00 0.03 + 84. D(H 19,C 18,C 4,C 3) -179.93 0.000064 -0.00 -179.94 + 85. D(H 19,C 18,C 0,C 1) -179.88 0.000064 0.00 -179.88 + 86. D(H 19,C 18,C 0,C 13) 0.06 0.000027 0.00 0.06 + 87. D(C 0,C 18,C 4,C 3) 0.16 0.000095 0.00 0.16 + 88. D(C 4,C 18,C 0,C 13) 179.97 -0.000005 -0.00 179.96 + 89. D(C 0,C 18,C 4,H 7) -179.84 0.000061 -0.00 -179.84 + 90. D(H 19,C 18,C 4,H 7) 0.07 0.000030 -0.00 0.07 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.405095 -1.352802 -0.010524 + C -0.897807 -0.900505 0.204659 + C -1.165032 0.447236 0.359736 + C -0.141094 1.391121 0.305326 + C 1.158686 0.945604 0.087154 + H -1.715082 -1.607287 0.250164 + H -2.183848 0.774075 0.525143 + H 1.969155 1.661552 0.036873 + C -0.443385 2.862825 0.466112 + C -0.578327 3.701416 -0.530525 + H -0.464775 3.395258 -1.561819 + H -0.574049 3.210213 1.487185 + H -0.806642 4.746484 -0.370628 + C 0.745072 -2.800245 -0.183239 + H 1.798929 -2.991110 -0.353420 + C -0.087208 -3.815670 -0.146853 + H -1.148883 -3.703289 0.018735 + H 0.259308 -4.830575 -0.283519 + C 1.425612 -0.404125 -0.066323 + H 2.444277 -0.730175 -0.234237 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.765519 -2.556425 -0.019887 + 1 C 6.0000 0 12.011 -1.696610 -1.701708 0.386750 + 2 C 6.0000 0 12.011 -2.201592 0.845153 0.679802 + 3 C 6.0000 0 12.011 -0.266628 2.628837 0.576982 + 4 C 6.0000 0 12.011 2.189599 1.786932 0.164697 + 5 H 1.0000 0 1.008 -3.241036 -3.037332 0.472742 + 6 H 1.0000 0 1.008 -4.126874 1.462789 0.992376 + 7 H 1.0000 0 1.008 3.721164 3.139879 0.069681 + 8 C 6.0000 0 12.011 -0.837877 5.409955 0.880825 + 9 C 6.0000 0 12.011 -1.092880 6.994662 -1.002547 + 10 H 1.0000 0 1.008 -0.878298 6.416107 -2.951411 + 11 H 1.0000 0 1.008 -1.084795 6.066424 2.810373 + 12 H 1.0000 0 1.008 -1.524332 8.969555 -0.700385 + 13 C 6.0000 0 12.011 1.407981 -5.291696 -0.346272 + 14 H 1.0000 0 1.008 3.399483 -5.652379 -0.667867 + 15 C 6.0000 0 12.011 -0.164799 -7.210571 -0.277513 + 16 H 1.0000 0 1.008 -2.171075 -6.998202 0.035404 + 17 H 1.0000 0 1.008 0.490020 -9.128465 -0.535774 + 18 C 6.0000 0 12.011 2.694016 -0.763685 -0.125333 + 19 H 1.0000 0 1.008 4.619014 -1.379831 -0.442643 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395861934179 0.00000000 0.00000000 + C 2 1 0 1.382701284485 120.89829018 0.00000000 + C 3 2 1 1.393675009811 120.91526832 0.00000000 + C 4 3 2 1.391226333343 118.40174651 0.17766679 + H 2 1 3 1.081456907565 120.00719872 179.88455050 + H 3 2 1 1.082667230316 119.55441974 179.97089006 + H 5 4 3 1.082576230812 119.66582966 179.73627029 + C 4 3 2 1.511008001848 120.56448100 179.56672492 + C 9 4 3 1.309476977664 124.28925930 261.81818488 + H 10 9 4 1.081755152799 122.24423914 358.99015014 + H 9 4 3 1.086435411312 115.81728134 80.34829426 + H 10 9 4 1.081601783587 121.87092006 179.26130591 + C 1 2 3 1.496832092510 122.89681076 179.95688161 + H 14 1 2 1.084438013295 114.14392553 179.34421291 + C 14 1 2 1.313431286719 126.90409575 359.28380890 + H 16 14 1 1.080371914917 123.12919676 0.00000000 + H 16 14 1 1.081102969123 121.27622121 180.02125479 + C 5 4 3 1.384402983281 120.64608554 359.74051817 + H 19 5 4 1.082673907873 119.48622683 180.06458582 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637796776364 0.00000000 0.00000000 + C 2 1 0 2.612926752699 120.89829018 0.00000000 + C 3 2 1 2.633664088232 120.91526832 0.00000000 + C 4 3 2 2.629036760318 118.40174651 0.17766679 + H 2 1 3 2.043657380935 120.00719872 179.88455050 + H 3 2 1 2.045944559469 119.55441974 179.97089006 + H 5 4 3 2.045772595327 119.66582966 179.73627029 + C 4 3 2 2.855391309656 120.56448100 179.56672492 + C 9 4 3 2.474552866460 124.28925930 261.81818488 + H 10 9 4 2.044220982748 122.24423914 358.99015014 + H 9 4 3 2.053065389574 115.81728134 80.34829426 + H 10 9 4 2.043931156940 121.87092006 179.26130591 + C 1 2 3 2.828602723309 122.89681076 179.95688161 + H 14 1 2 2.049290854342 114.14392553 179.34421291 + C 14 1 2 2.482025427622 126.90409575 359.28380890 + H 16 14 1 2.041607041973 123.12919676 0.00000000 + H 16 14 1 2.042988534211 121.27622121 180.02125479 + C 5 4 3 2.616142497384 120.64608554 359.74051817 + H 19 5 4 2.045957178222 119.48622683 180.06458582 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 451.9263855549 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.771472469706 Eh + Energy Change : -379.771472469706 Eh + MAX-DP : 0.000256864677 + RMS-DP : 0.000016791133 + Orbital gradient : 0.000096116747 + Orbital Rotation : 0.000096116747 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.771472991177 Eh + Energy Change : -0.000000521471 Eh + MAX-DP : 0.000155651429 + RMS-DP : 0.000009626260 + Orbital gradient : 0.000038723733 + Orbital Rotation : 0.000064317417 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.771473128649 Eh + Energy Change : -0.000000137472 Eh + MAX-DP : 0.000099350283 + RMS-DP : 0.000006341757 + Orbital gradient : 0.000018905260 + Orbital Rotation : 0.000060868379 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.771473155989 Eh + Energy Change : -0.000000027341 Eh + MAX-DP : 0.000018239173 + RMS-DP : 0.000000962486 + Orbital gradient : 0.000006148016 + Orbital Rotation : 0.000014827769 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77147316 Eh -10334.10716 eV + +Components: +Nuclear Repulsion : 451.92638555 Eh 12297.54215 eV +Electronic Energy : -831.69785871 Eh -22631.64931 eV +One Electron Energy: -1411.80179291 Eh -38417.07987 eV +Two Electron Energy: 580.10393419 Eh 15785.43057 eV + +Virial components: +Potential Energy : -756.57460689 Eh -20587.44170 eV +Kinetic Energy : 376.80313373 Eh 10253.33454 eV +Virial Ratio : 2.00787769 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0635e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5692e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.2347e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 3.0914e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2703e-05 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040323 -300.4225 + 1 2.0000 -11.039247 -300.3932 + 2 2.0000 -11.032328 -300.2049 + 3 2.0000 -11.031586 -300.1847 + 4 2.0000 -11.028750 -300.1075 + 5 2.0000 -11.028126 -300.0906 + 6 2.0000 -11.027697 -300.0789 + 7 2.0000 -11.027454 -300.0723 + 8 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8C 2s 0.013015 0.211457 -0.510996 0.708702 -0.013741 0.127204 + 8C 1pz -0.473244 -0.368582 0.501200 -0.736985 0.059391 -0.023527 + 8C 1px 0.153556 0.039711 0.155117 -0.027608 -0.054657 0.058000 + 8C 1py -0.470548 -0.333985 -0.560154 0.554831 -0.104801 -0.246951 + 9C 1s 0.003993 0.013592 -0.070689 0.089831 -0.007340 -0.003894 + 9C 2s -0.034263 -0.103435 0.568544 -0.721613 0.062459 0.038925 + 9C 1pz 0.397190 0.181657 0.600365 -0.660220 0.068424 0.109869 + 9C 1px -0.139695 -0.081234 0.038217 -0.113170 0.024607 -0.017490 + 9C 1py 0.514330 0.416466 -0.386522 0.584706 -0.025044 0.056245 + 10H 1s 0.417453 0.260382 0.121668 -0.061364 0.016280 0.068226 + 11H 1s 0.440570 0.251025 -0.019104 0.113747 -0.014902 0.026066 + 12H 1s -0.428995 -0.290642 0.007734 -0.093094 -0.007042 -0.058537 + 13C 1s -0.007073 -0.010482 0.061297 0.052567 0.040934 0.008396 + 13C 2s 0.069829 0.056606 -0.500821 -0.426041 -0.342882 -0.038580 + 13C 1pz -0.062438 0.119869 0.001064 -0.014997 -0.045279 -0.030755 + 13C 1px 0.236378 -0.563812 0.344932 0.376999 0.536086 -0.018362 + 13C 1py -0.344575 0.436474 0.624492 0.460128 0.380402 -0.392218 + 14H 1s -0.225159 0.444565 0.018536 -0.054443 -0.196652 -0.029578 + 15C 1s 0.012842 0.009506 -0.065620 -0.057266 -0.052997 0.014340 + 15C 2s -0.098616 -0.071446 0.525171 0.458292 0.441024 -0.129785 + 15C 1pz 0.067323 -0.107366 -0.037893 -0.019259 -0.004897 0.031136 + 15C 1px -0.360536 0.486673 0.515768 0.367666 0.282815 -0.242487 + 15C 1py 0.177435 -0.421558 0.442947 0.417592 0.438433 -0.055499 + 16H 1s -0.237275 0.446087 0.143817 0.056183 0.013359 -0.135665 + 17H 1s 0.256575 -0.393663 -0.011004 0.031274 0.070031 0.058663 + 18C 1s -0.017521 0.021697 -0.036739 -0.033456 -0.025518 -0.054038 + 18C 2s 0.137803 -0.166453 0.275630 0.251134 0.194091 0.411894 + 18C 1pz -0.009343 -0.022460 0.016024 0.035325 -0.004068 0.100399 + 18C 1px 0.267589 0.203016 0.021576 -0.102336 -0.354257 -0.566441 + 18C 1py 0.243231 -0.001531 0.325626 0.117035 -0.591731 0.269494 + 19H 1s -0.161452 -0.107613 -0.049548 0.002615 0.035439 0.267657 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000500 + 1 C : -0.061953 + 2 C : -0.065785 + 3 C : 0.005890 + 4 C : -0.066618 + 5 H : 0.063381 + 6 H : 0.062792 + 7 H : 0.063566 + 8 C : -0.056860 + 9 C : -0.132773 + 10 H : 0.063692 + 11 H : 0.064065 + 12 H : 0.063353 + 13 C : -0.056758 + 14 H : 0.060451 + 15 C : -0.132453 + 16 H : 0.061929 + 17 H : 0.064092 + 18 C : -0.061802 + 19 H : 0.061291 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.114831 s : 3.114831 + pz : 0.994897 p : 2.884669 + px : 0.953302 + py : 0.936470 + 1 C s : 3.124921 s : 3.124921 + pz : 0.998367 p : 2.937032 + px : 0.969729 + py : 0.968936 + 2 C s : 3.124586 s : 3.124586 + pz : 1.008861 p : 2.941199 + px : 0.976852 + py : 0.955486 + 3 C s : 3.117681 s : 3.117681 + pz : 0.981503 p : 2.876430 + px : 0.958719 + py : 0.936208 + 4 C s : 3.124777 s : 3.124777 + pz : 1.007432 p : 2.941841 + px : 0.966553 + py : 0.967856 + 5 H s : 0.936619 s : 0.936619 + 6 H s : 0.937208 s : 0.937208 + 7 H s : 0.936434 s : 0.936434 + 8 C s : 3.133075 s : 3.133075 + pz : 0.990584 p : 2.923786 + px : 0.986231 + py : 0.946970 + 9 C s : 3.141012 s : 3.141012 + pz : 0.988345 p : 2.991761 + px : 1.012628 + py : 0.990789 + 10 H s : 0.936308 s : 0.936308 + 11 H s : 0.935935 s : 0.935935 + 12 H s : 0.936647 s : 0.936647 + 13 C s : 3.132051 s : 3.132051 + pz : 0.991979 p : 2.924707 + px : 0.986792 + py : 0.945936 + 14 H s : 0.939549 s : 0.939549 + 15 C s : 3.140578 s : 3.140578 + pz : 1.011442 p : 2.991875 + px : 0.991724 + py : 0.988709 + 16 H s : 0.938071 s : 0.938071 + 17 H s : 0.935908 s : 0.935908 + 18 C s : 3.126937 s : 3.126937 + pz : 0.999734 p : 2.934865 + px : 0.975793 + py : 0.959337 + 19 H s : 0.938709 s : 0.938709 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0040 B( 0-C , 2-C ) : -0.0587 B( 0-C , 4-C ) : -0.0585 +B( 0-C , 5-H ) : -0.0510 B( 0-C , 13-C ) : 0.8080 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0107 B( 0-C , 19-H ) : -0.0526 B( 1-C , 2-C ) : 1.0294 +B( 1-C , 3-C ) : -0.0594 B( 1-C , 5-H ) : 0.7896 B( 1-C , 6-H ) : -0.0523 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0057 B( 2-C , 4-C ) : -0.0670 +B( 2-C , 5-H ) : -0.0530 B( 2-C , 6-H ) : 0.7897 B( 2-C , 8-C ) : -0.0544 +B( 3-C , 4-C ) : 1.0104 B( 3-C , 6-H ) : -0.0528 B( 3-C , 7-H ) : -0.0526 +B( 3-C , 8-C ) : 0.7816 B( 3-C , 9-C ) : -0.0534 B( 3-C , 11-H ) : -0.0504 +B( 3-C , 18-C ) : -0.0598 B( 4-C , 7-H ) : 0.7896 B( 4-C , 8-C ) : -0.0541 +B( 4-C , 18-C ) : 1.0243 B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0519 +B( 8-C , 9-C ) : 1.2170 B( 8-C , 10-H ) : -0.0523 B( 8-C , 11-H ) : 0.7785 +B( 8-C , 12-H ) : -0.0511 B( 9-C , 10-H ) : 0.7848 B( 9-C , 11-H ) : -0.0584 +B( 9-C , 12-H ) : 0.7870 B( 13-C , 14-H ) : 0.7858 B( 13-C , 15-C ) : 1.2075 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7892 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007181 + 1 C : -0.032391 + 2 C : -0.037085 + 3 C : 0.014528 + 4 C : -0.037733 + 5 H : 0.031659 + 6 H : 0.030631 + 7 H : 0.031273 + 8 C : -0.021435 + 9 C : -0.076817 + 10 H : 0.033155 + 11 H : 0.031830 + 12 H : 0.032819 + 13 C : -0.022791 + 14 H : 0.028672 + 15 C : -0.076476 + 16 H : 0.032464 + 17 H : 0.033535 + 18 C : -0.032592 + 19 H : 0.029573 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.010936 s : 3.010936 + pz : 0.995207 p : 2.981883 + px : 1.005018 + py : 0.981659 + 1 C s : 3.006857 s : 3.006857 + pz : 1.000168 p : 3.025534 + px : 1.011176 + py : 1.014190 + 2 C s : 3.006727 s : 3.006727 + pz : 1.009958 p : 3.030358 + px : 1.011054 + py : 1.009346 + 3 C s : 3.012915 s : 3.012915 + pz : 0.984077 p : 2.972557 + px : 1.007963 + py : 0.980518 + 4 C s : 3.006738 s : 3.006738 + pz : 1.009203 p : 3.030995 + px : 1.009002 + py : 1.012790 + 5 H s : 0.968341 s : 0.968341 + 6 H s : 0.969369 s : 0.969369 + 7 H s : 0.968727 s : 0.968727 + 8 C s : 3.013489 s : 3.013489 + pz : 1.026037 p : 3.007947 + px : 0.989289 + py : 0.992620 + 9 C s : 3.007617 s : 3.007617 + pz : 1.028939 p : 3.069200 + px : 1.014855 + py : 1.025406 + 10 H s : 0.966845 s : 0.966845 + 11 H s : 0.968170 s : 0.968170 + 12 H s : 0.967181 s : 0.967181 + 13 C s : 3.013218 s : 3.013218 + pz : 0.992336 p : 3.009573 + px : 1.020748 + py : 0.996489 + 14 H s : 0.971328 s : 0.971328 + 15 C s : 3.007519 s : 3.007519 + pz : 1.012873 p : 3.068957 + px : 1.026543 + py : 1.029541 + 16 H s : 0.967536 s : 0.967536 + 17 H s : 0.966465 s : 0.966465 + 18 C s : 3.009019 s : 3.009019 + pz : 1.000977 p : 3.023573 + px : 1.009935 + py : 1.012661 + 19 H s : 0.970427 s : 0.970427 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3998 B( 0-C , 3-C ) : 0.1097 B( 0-C , 13-C ) : 1.0464 +B( 0-C , 18-C ) : 1.4090 B( 1-C , 2-C ) : 1.4626 B( 1-C , 4-C ) : 0.1094 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4113 B( 2-C , 6-H ) : 0.9794 +B( 2-C , 18-C ) : 0.1092 B( 3-C , 4-C ) : 1.4225 B( 3-C , 8-C ) : 1.0082 +B( 4-C , 7-H ) : 0.9794 B( 4-C , 18-C ) : 1.4514 B( 8-C , 9-C ) : 1.9965 +B( 8-C , 11-H ) : 0.9708 B( 9-C , 10-H ) : 0.9834 B( 9-C , 12-H ) : 0.9833 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9526 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04032 -11.03925 -11.03233 -11.03159 -11.02875 -11.02813 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 96.1 1.0 + 2 C s 0.0 0.0 0.0 0.0 2.9 0.7 + 3 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.2 6.4 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.6 91.7 + + 6 7 8 9 10 11 + -11.02770 -11.02745 -11.01815 -11.01682 -1.10590 -1.03050 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.4 11.5 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 2.7 0.0 0.0 0.0 12.0 1.9 + 1 C px 0.0 0.0 0.0 0.0 1.0 0.9 + 1 C py 0.0 0.0 0.0 0.0 0.6 0.9 + 2 C s 95.7 0.6 0.0 0.0 12.0 1.7 + 2 C px 0.0 0.0 0.0 0.0 1.5 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.3 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 4 C s 0.2 93.0 0.0 0.0 12.0 1.9 + 4 C px 0.0 0.0 0.0 0.0 1.0 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.6 0.8 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 2.8 14.9 + 8 C pz 0.0 0.0 0.0 0.0 0.1 0.6 + 8 C py 0.0 0.0 0.0 0.0 0.4 0.0 + 9 C s 0.0 0.0 99.7 0.0 0.7 8.3 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.9 + 9 C py 0.0 0.0 0.0 0.0 0.2 0.9 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.3 2.2 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.8 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.8 8.0 +15 C px 0.0 0.0 0.0 0.0 0.1 0.5 +15 C py 0.0 0.0 0.0 0.0 0.2 1.1 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 1.3 6.2 0.0 0.0 12.0 1.6 +18 C px 0.0 0.0 0.0 0.0 1.5 0.2 +18 C py 0.0 0.0 0.0 0.0 0.1 1.5 +19 H s 0.0 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19.5 7.0 0.0 0.0 3.8 +12 H s 2.9 3.8 0.2 0.0 26.4 0.1 +13 C s 8.6 0.2 6.1 2.0 0.1 0.1 +13 C px 0.9 0.7 2.7 1.2 0.0 0.1 +13 C py 2.9 1.2 0.1 2.7 0.0 0.4 +14 H s 6.6 0.7 9.0 1.9 0.1 0.1 +15 C s 1.2 0.3 0.1 19.9 0.0 1.2 +15 C px 0.6 1.1 0.9 5.5 0.0 0.1 +15 C py 0.0 1.6 3.3 1.4 0.0 0.0 +16 H s 1.5 0.8 1.0 19.1 0.0 0.9 +17 H s 0.5 3.3 4.0 7.8 0.0 0.4 +18 C s 0.3 1.7 3.8 0.0 0.0 3.2 +18 C pz 0.0 0.0 0.3 0.0 0.0 0.0 +18 C px 0.8 2.2 4.4 0.3 0.0 0.4 +18 C py 2.6 0.0 3.2 0.2 0.0 0.0 +19 H s 0.0 4.2 13.9 0.5 0.0 2.7 + + 48 49 50 51 52 53 + 0.72492 0.76464 0.83613 0.86991 0.89440 0.90681 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 14.5 0.1 7.4 0.4 0.5 2.0 + 0 C pz 0.0 0.1 0.1 0.2 0.0 0.1 + 0 C px 0.3 3.9 0.0 10.0 0.2 5.6 + 0 C py 0.0 0.0 11.5 0.1 0.1 0.0 + 1 C s 6.2 12.0 1.3 0.2 2.7 5.8 + 1 C pz 0.0 0.0 0.0 0.3 0.1 0.0 + 1 C px 0.1 0.7 3.5 11.6 0.5 1.9 + 1 C py 3.2 0.1 0.0 1.5 19.3 0.4 + 2 C s 1.4 11.9 0.1 8.0 5.5 0.8 + 2 C pz 0.0 0.0 0.2 0.0 0.4 0.0 + 2 C px 0.5 0.1 7.1 2.0 4.3 6.1 + 2 C py 0.6 0.1 0.4 0.1 9.7 7.0 + 3 C s 2.1 0.6 4.7 0.0 0.5 1.1 + 3 C pz 0.0 0.0 0.4 0.0 0.0 0.1 + 3 C px 0.0 4.3 1.0 3.3 3.2 9.1 + 3 C py 0.0 0.4 10.1 0.9 0.1 1.9 + 4 C s 0.4 9.9 2.0 0.4 0.0 11.1 + 4 C pz 0.1 0.0 0.0 0.1 0.2 0.0 + 4 C px 3.0 0.6 3.5 0.3 11.1 0.0 + 4 C py 0.2 2.1 0.1 12.5 0.3 3.7 + 5 H s 6.2 6.5 0.3 1.7 3.2 4.8 + 6 H s 1.9 2.6 3.1 5.6 1.5 0.6 + 7 H s 1.8 1.9 0.1 5.6 4.7 0.2 + 8 C s 0.9 0.2 4.1 0.8 0.2 0.6 + 8 C pz 0.1 0.0 1.2 0.8 0.9 0.2 + 8 C px 0.0 0.7 0.0 0.1 0.1 1.0 + 8 C py 0.1 0.0 0.0 0.3 0.9 0.6 + 9 C pz 0.2 0.0 1.8 1.3 1.3 1.6 + 9 C px 0.0 0.1 0.1 0.0 0.0 0.2 + 9 C py 0.0 0.1 0.8 1.1 1.6 0.2 +10 H s 0.1 0.0 1.2 1.0 1.1 0.7 +11 H s 0.5 0.1 2.9 1.4 1.1 0.8 +12 H s 0.0 0.0 1.0 1.1 1.2 0.4 +13 C s 11.0 0.5 2.9 2.5 2.7 3.3 +13 C px 1.1 0.0 1.4 3.0 0.6 0.2 +13 C py 0.2 0.1 0.0 0.3 0.4 0.0 +14 H s 7.7 0.0 2.6 0.4 2.3 0.3 +15 C s 9.1 4.7 0.2 1.4 0.3 0.0 +15 C pz 0.0 0.0 0.2 0.1 0.0 0.0 +15 C px 0.2 0.6 3.5 0.0 1.5 1.0 +15 C py 0.3 5.2 1.9 8.3 0.0 1.9 +16 H s 5.0 3.5 1.8 1.2 0.3 0.5 +17 H s 4.3 7.5 3.2 2.6 0.3 0.4 +18 C s 10.9 13.6 1.4 5.6 0.8 0.0 +18 C pz 0.0 0.0 0.1 0.0 0.1 0.2 +18 C px 0.0 0.1 7.9 1.4 7.9 0.6 +18 C py 1.7 1.5 1.5 0.3 0.0 20.6 +19 H s 4.2 3.6 1.4 0.0 6.1 2.2 + + 54 55 56 57 58 59 + 0.94936 0.97212 1.03615 1.04177 1.13260 1.16274 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.1 0.6 0.2 0.5 0.2 2.0 + 0 C pz 0.0 0.0 0.0 0.0 0.2 0.2 + 0 C px 0.6 0.4 0.0 0.3 17.8 1.9 + 0 C py 0.0 7.8 1.0 0.0 1.3 11.3 + 1 C s 0.0 1.6 0.5 0.5 0.0 3.1 + 1 C pz 0.2 0.0 0.0 0.0 0.3 0.0 + 1 C px 4.4 0.4 0.0 0.3 4.8 8.1 + 1 C py 2.2 0.0 1.8 0.4 8.0 3.4 + 2 C s 0.7 0.0 0.1 0.4 0.2 2.6 + 2 C pz 0.0 0.0 0.0 0.1 0.0 0.2 + 2 C px 0.9 1.5 0.5 0.8 0.3 9.8 + 2 C py 2.1 1.8 4.4 3.7 9.1 0.4 + 3 C s 8.5 0.0 0.2 0.8 0.1 2.4 + 3 C pz 0.2 0.0 0.2 1.1 0.2 0.1 + 3 C px 0.5 4.3 4.3 4.2 9.6 0.1 + 3 C py 1.0 5.6 2.7 0.4 0.0 10.8 + 4 C s 0.0 0.6 0.0 0.0 0.1 2.8 + 4 C pz 0.1 0.2 0.3 0.0 0.2 0.0 + 4 C px 4.4 2.9 0.7 0.2 6.7 4.7 + 4 C py 1.9 0.3 6.3 2.7 3.1 5.2 + 5 H s 0.1 1.2 0.1 0.0 0.0 2.3 + 6 H s 0.4 1.3 0.0 0.0 0.0 2.0 + 7 H s 0.1 0.1 0.4 0.3 0.2 1.8 + 8 C s 0.0 0.9 3.7 7.4 0.0 0.4 + 8 C pz 6.9 4.1 6.4 14.0 0.1 0.0 + 8 C px 0.8 0.1 0.7 0.0 0.1 0.1 + 8 C py 6.8 3.9 8.3 7.7 0.3 1.9 + 9 C s 0.0 0.1 4.8 7.7 0.1 0.0 + 9 C pz 4.9 1.1 9.5 11.1 0.1 0.4 + 9 C px 0.6 0.2 0.0 0.4 0.0 0.0 + 9 C py 8.2 5.1 3.8 8.8 0.0 0.1 +10 H s 4.9 1.9 0.6 0.2 0.0 0.1 +11 H s 5.6 1.9 0.0 0.6 0.0 0.0 +12 H s 5.3 2.4 0.0 0.4 0.0 0.1 +13 C s 0.1 0.1 3.6 2.7 1.6 0.1 +13 C pz 0.1 0.5 0.0 0.0 0.1 0.0 +13 C px 1.8 9.8 3.0 3.7 7.2 0.0 +13 C py 3.4 6.2 10.3 5.3 3.3 4.4 +14 H s 1.4 5.7 0.0 0.1 1.1 0.0 +15 C s 0.2 0.1 4.1 3.1 2.8 0.3 +15 C pz 0.1 0.4 0.0 0.0 0.0 0.0 +15 C px 3.9 7.3 7.0 3.5 1.9 1.6 +15 C py 1.0 5.4 5.0 4.5 4.8 0.1 +16 H s 1.7 5.5 0.7 0.2 0.0 0.5 +17 H s 1.8 4.4 0.0 0.1 0.2 0.1 +18 C s 0.5 0.6 1.3 1.1 0.6 2.3 +18 C pz 0.0 0.0 0.0 0.0 0.0 0.3 +18 C px 1.9 1.4 0.0 0.3 3.4 8.0 +18 C py 1.7 0.0 3.2 0.4 9.8 1.8 +19 H s 0.7 0.4 0.0 0.0 0.0 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9995 6.0000 0.0005 3.9803 3.9803 -0.0000 + 1 C 6.0620 6.0000 -0.0620 3.9791 3.9791 -0.0000 + 2 C 6.0658 6.0000 -0.0658 3.9785 3.9785 -0.0000 + 3 C 5.9941 6.0000 0.0059 3.9799 3.9799 -0.0000 + 4 C 6.0666 6.0000 -0.0666 3.9784 3.9784 -0.0000 + 5 H 0.9366 1.0000 0.0634 0.9960 0.9960 0.0000 + 6 H 0.9372 1.0000 0.0628 0.9961 0.9961 -0.0000 + 7 H 0.9364 1.0000 0.0636 0.9960 0.9960 -0.0000 + 8 C 6.0569 6.0000 -0.0569 3.9763 3.9763 0.0000 + 9 C 6.1328 6.0000 -0.1328 3.9746 3.9746 -0.0000 + 10 H 0.9363 1.0000 0.0637 0.9959 0.9959 -0.0000 + 11 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 12 H 0.9366 1.0000 0.0634 0.9960 0.9960 -0.0000 + 13 C 6.0568 6.0000 -0.0568 3.9764 3.9764 -0.0000 + 14 H 0.9395 1.0000 0.0605 0.9963 0.9963 -0.0000 + 15 C 6.1325 6.0000 -0.1325 3.9753 3.9753 -0.0000 + 16 H 0.9381 1.0000 0.0619 0.9962 0.9962 -0.0000 + 17 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 18 C 6.0618 6.0000 -0.0618 3.9785 3.9785 -0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3912 B( 0-C , 3-C ) : 0.1098 B( 0-C , 13-C ) : 1.0328 +B( 0-C , 18-C ) : 1.4002 B( 1-C , 2-C ) : 1.4538 B( 1-C , 4-C ) : 0.1092 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.4027 B( 2-C , 6-H ) : 0.9711 +B( 2-C , 18-C ) : 0.1090 B( 3-C , 4-C ) : 1.4141 B( 3-C , 8-C ) : 0.9949 +B( 4-C , 7-H ) : 0.9710 B( 4-C , 18-C ) : 1.4424 B( 8-C , 9-C ) : 1.9889 +B( 8-C , 11-H ) : 0.9626 B( 9-C , 10-H ) : 0.9754 B( 9-C , 12-H ) : 0.9752 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9451 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.943 sec +Sum of individual times .... 2.753 sec ( 93.5%) + +Fock matrix formation .... 2.742 sec ( 93.2%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.2%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771473157053 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.009.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.009.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.067335, 0.011955 0.077543) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.73162 0.16386 0.86096 +Nuclear contribution : -0.72984 -0.12958 -0.84048 + ----------------------------------------- +Total Dipole Moment : 0.00178 0.03428 0.02048 + ----------------------------------------- +Magnitude (a.u.) : 0.03997 +Magnitude (Debye) : 0.10160 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.149929 0.023361 0.020907 +Rotational constants in MHz : 4494.746542 700.341430 626.781750 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.034237 0.003388 0.020350 +x,y,z [Debye]: 0.087023 0.008612 0.051726 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 10 * + * * + * Dihedral ( 9, 8, 3, 2) : 294.54545455 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0366881521 RMS(Int)= 0.4815019480 + Iter 1: RMS(Cart)= 0.0366881521 RMS(Int)= 0.3925370008 + Iter 2: RMS(Cart)= 0.0366881521 RMS(Int)= 0.3048755815 + Iter 3: RMS(Cart)= 0.0366881521 RMS(Int)= 0.2190344908 + Iter 4: RMS(Cart)= 0.0366881521 RMS(Int)= 0.1354569288 + Iter 5: RMS(Cart)= 0.0248483220 RMS(Int)= 0.0803222145 + Iter 6: RMS(Cart)= 0.0147343681 RMS(Int)= 0.0482346840 + Iter 7: RMS(Cart)= 0.0088482071 RMS(Int)= 0.0291908179 + Iter 8: RMS(Cart)= 0.0053547858 RMS(Int)= 0.0177494627 + Iter 9: RMS(Cart)= 0.0032559749 RMS(Int)= 0.0108237222 + Iter 10: RMS(Cart)= 0.0019855118 RMS(Int)= 0.0066120062 + Iter 11: RMS(Cart)= 0.0012129114 RMS(Int)= 0.0040435029 + Iter 12: RMS(Cart)= 0.0007417432 RMS(Int)= 0.0024743923 + Iter 13: RMS(Cart)= 0.0004539044 RMS(Int)= 0.0015147976 + Iter 14: RMS(Cart)= 0.0002778756 RMS(Int)= 0.0009275727 + Iter 15: RMS(Cart)= 0.0001701546 RMS(Int)= 0.0005680767 + Iter 16: RMS(Cart)= 0.0001042084 RMS(Int)= 0.0003479416 + Iter 17: RMS(Cart)= 0.0000638267 RMS(Int)= 0.0002131230 + Iter 18: RMS(Cart)= 0.0000390954 RMS(Int)= 0.0001305477 + Iter 19: RMS(Cart)= 0.0000239478 RMS(Int)= 0.0000799683 + Iter 20: RMS(Cart)= 0.0000146694 RMS(Int)= 0.0000489860 + Iter 21: RMS(Cart)= 0.0000089860 RMS(Int)= 0.0000300074 + Iter 22: RMS(Cart)= 0.0000055046 RMS(Int)= 0.0000183818 + Iter 23: RMS(Cart)= 0.0000033720 RMS(Int)= 0.0000112603 + Iter 24: RMS(Cart)= 0.0000020656 RMS(Int)= 0.0000068978 + Iter 25: RMS(Cart)= 0.0000012653 RMS(Int)= 0.0000042255 + Iter 26: RMS(Cart)= 0.0000007751 RMS(Int)= 0.0000025884 + Iter 27: RMS(Cart)= 0.0000004748 RMS(Int)= 0.0000015856 + Iter 28: RMS(Cart)= 0.0000002909 RMS(Int)= 0.0000009713 + Iter 29: RMS(Cart)= 0.0000001782 RMS(Int)= 0.0000005950 + Iter 30: RMS(Cart)= 0.0000001091 RMS(Int)= 0.0000003645 + Iter 31: RMS(Cart)= 0.0000000669 RMS(Int)= 0.0000002233 + Iter 32: RMS(Cart)= 0.0000000410 RMS(Int)= 0.0000001368 + Iter 33: RMS(Cart)= 0.0000000251 RMS(Int)= 0.0000000838 +CONVERGED +Small eigenvalue found = 1.940e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3982 0.611486 + 2. B(C 2,C 1) 1.3841 0.641776 + 3. B(C 3,C 2) 1.4032 0.616418 + 4. B(C 4,C 3) 1.3924 0.621988 + 5. B(H 5,C 1) 1.0863 0.371581 + 6. B(H 6,C 2) 1.0863 0.369932 + 7. B(H 7,C 4) 1.0840 0.370056 + 8. B(C 8,C 3) 1.5156 0.400570 + 9. B(C 9,C 8) 1.3879 0.839862 + 10. B(H 10,C 9) 1.1220 0.371174 + 11. B(H 11,C 8) 1.0961 0.364847 + 12. B(H 12,C 9) 1.0896 0.371383 + 13. B(C 13,C 0) 1.4983 0.421983 + 14. B(H 14,C 13) 1.0864 0.367533 + 15. B(C 15,C 13) 1.3173 0.827750 + 16. B(H 16,C 15) 1.0826 0.373065 + 17. B(H 17,C 15) 1.0820 0.372064 + 18. B(C 18,C 0) 1.3978 0.614613 + 19. B(C 18,C 4) 1.3858 0.637776 + 20. B(H 19,C 18) 1.0837 0.369923 + 21. A(C 13,C 0,C 18) 119.1878 0.404663 + 22. A(C 1,C 0,C 18) 118.0346 0.432309 + 23. A(C 1,C 0,C 13) 122.7681 0.404299 + 24. A(C 0,C 1,C 2) 120.7661 0.435686 + 25. A(C 0,C 1,H 5) 120.1178 0.353960 + 26. A(C 2,C 1,H 5) 119.1106 0.356875 + 27. A(C 1,C 2,H 6) 119.3023 0.356606 + 28. A(C 1,C 2,C 3) 120.9407 0.436317 + 29. A(C 3,C 2,H 6) 119.7530 0.354175 + 30. A(C 2,C 3,C 8) 119.7786 0.401172 + 31. A(C 4,C 3,C 8) 120.9436 0.401808 + 32. A(C 2,C 3,C 4) 118.1039 0.433864 + 33. A(C 3,C 4,H 7) 119.6168 0.354735 + 34. A(H 7,C 4,C 18) 119.6930 0.356247 + 35. A(C 3,C 4,C 18) 120.6859 0.436533 + 36. A(C 3,C 8,C 9) 121.5280 0.423810 + 37. A(C 3,C 8,H 11) 115.9361 0.328774 + 38. A(C 9,C 8,H 11) 119.8883 0.372515 + 39. A(H 10,C 9,H 12) 113.2530 0.293652 + 40. A(C 8,C 9,H 10) 124.8266 0.373621 + 41. A(C 8,C 9,H 12) 121.9198 0.373657 + 42. A(C 0,C 13,H 14) 114.0261 0.332020 + 43. A(C 0,C 13,C 15) 126.9162 0.426667 + 44. A(H 14,C 13,C 15) 119.0576 0.372054 + 45. A(C 13,C 15,H 16) 123.2345 0.373013 + 46. A(C 13,C 15,H 17) 121.2774 0.372840 + 47. A(H 16,C 15,H 17) 115.4881 0.293972 + 48. A(C 0,C 18,C 4) 121.2134 0.435596 + 49. A(C 0,C 18,H 19) 119.3561 0.353997 + 50. A(C 4,C 18,H 19) 119.4251 0.356226 + 51. D(C 2,C 1,C 0,C 13) -179.9316 0.025831 + 52. D(C 2,C 1,C 0,C 18) -1.0688 0.025831 + 53. D(H 5,C 1,C 0,C 13) -0.7898 0.025831 + 54. D(H 5,C 1,C 0,C 18) 178.0730 0.025831 + 55. D(C 3,C 2,C 1,H 5) 178.5705 0.028627 + 56. D(C 3,C 2,C 1,C 0) -2.2792 0.028627 + 57. D(H 6,C 2,C 1,H 5) -0.7055 0.028627 + 58. D(H 6,C 2,C 1,C 0) 178.4447 0.028627 + 59. D(C 4,C 3,C 2,H 6) -175.1031 0.026275 + 60. D(C 4,C 3,C 2,C 1) 5.6241 0.026275 + 61. D(C 8,C 3,C 2,H 6) -7.3639 0.026275 + 62. D(C 8,C 3,C 2,C 1) 173.3633 0.026275 + 63. D(H 7,C 4,C 3,C 2) 175.0469 0.026781 + 64. D(H 7,C 4,C 3,C 8) 7.4570 0.026781 + 65. D(C 18,C 4,C 3,C 2) -5.7065 0.026781 + 66. D(C 18,C 4,C 3,C 8) -173.2965 0.026781 + 67. D(C 9,C 8,C 3,C 2) -65.4546 0.011031 C + 68. D(C 9,C 8,C 3,C 4) 101.9299 0.011031 + 69. D(H 11,C 8,C 3,C 2) 96.0677 0.011031 + 70. D(H 11,C 8,C 3,C 4) -96.5479 0.011031 + 71. D(H 10,C 9,C 8,C 3) -9.7744 0.051526 + 72. D(H 10,C 9,C 8,H 11) -170.5822 0.051526 + 73. D(H 12,C 9,C 8,C 3) 170.5115 0.051526 + 74. D(H 12,C 9,C 8,H 11) 9.7038 0.051526 + 75. D(H 14,C 13,C 0,C 1) 178.8037 0.012183 + 76. D(H 14,C 13,C 0,C 18) -0.0466 0.012183 + 77. D(C 15,C 13,C 0,C 1) -1.2567 0.012183 + 78. D(C 15,C 13,C 0,C 18) 179.8930 0.012183 + 79. D(H 16,C 15,C 13,C 0) 0.0092 0.049885 + 80. D(H 16,C 15,C 13,H 14) 179.9462 0.049885 + 81. D(H 17,C 15,C 13,C 0) -179.9787 0.049885 + 82. D(H 17,C 15,C 13,H 14) -0.0418 0.049885 + 83. D(C 4,C 18,C 0,C 1) 0.9759 0.026112 + 84. D(H 19,C 18,C 4,C 3) -178.3670 0.028248 + 85. D(H 19,C 18,C 0,C 1) -178.1693 0.026112 + 86. D(H 19,C 18,C 0,C 13) 0.7354 0.026112 + 87. D(C 0,C 18,C 4,C 3) 2.4883 0.028248 + 88. D(C 4,C 18,C 0,C 13) 179.8806 0.026112 + 89. D(C 0,C 18,C 4,H 7) -178.2657 0.028248 + 90. D(H 19,C 18,C 4,H 7) 0.8790 0.028248 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.440601 -1.341334 0.018792 + C -0.854234 -0.835272 0.168399 + C -1.067850 0.519629 0.353547 + C 0.009499 1.414200 0.443463 + C 1.292434 0.920214 0.222526 + H -1.709139 -1.504178 0.126366 + H -2.085144 0.890297 0.441718 + H 2.134038 1.603286 0.205974 + C -0.253088 2.906036 0.494631 + C -0.810737 3.582099 -0.581526 + H -0.964429 3.144463 -1.603214 + H -0.280574 3.353963 1.494702 + H -1.142222 4.617010 -0.502554 + C 0.723205 -2.798503 -0.185351 + H 1.777431 -3.032063 -0.305362 + C -0.157804 -3.776843 -0.228651 + H -1.223217 -3.621249 -0.116350 + H 0.149321 -4.803014 -0.381533 + C 1.505936 -0.436693 0.039182 + H 2.515973 -0.802049 -0.104758 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.832616 -2.534754 0.035511 + 1 C 6.0000 0 12.011 -1.614269 -1.578435 0.318228 + 2 C 6.0000 0 12.011 -2.017943 0.981957 0.668107 + 3 C 6.0000 0 12.011 0.017951 2.672451 0.838024 + 4 C 6.0000 0 12.011 2.442346 1.738952 0.420513 + 5 H 1.0000 0 1.008 -3.229804 -2.842484 0.238796 + 6 H 1.0000 0 1.008 -3.940352 1.682417 0.834725 + 7 H 1.0000 0 1.008 4.032747 3.029772 0.389234 + 8 C 6.0000 0 12.011 -0.478267 5.491611 0.934718 + 9 C 6.0000 0 12.011 -1.532071 6.769187 -1.098925 + 10 H 1.0000 0 1.008 -1.822508 5.942174 -3.029635 + 11 H 1.0000 0 1.008 -0.530207 6.338072 2.824578 + 12 H 1.0000 0 1.008 -2.158486 8.724884 -0.949689 + 13 C 6.0000 0 12.011 1.366659 -5.288404 -0.350263 + 14 H 1.0000 0 1.008 3.358858 -5.729769 -0.577051 + 15 C 6.0000 0 12.011 -0.298207 -7.137199 -0.432088 + 16 H 1.0000 0 1.008 -2.311545 -6.843170 -0.219869 + 17 H 1.0000 0 1.008 0.282175 -9.076381 -0.720992 + 18 C 6.0000 0 12.011 2.845807 -0.825230 0.074043 + 19 H 1.0000 0 1.008 4.754499 -1.515653 -0.197963 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395861934179 0.00000000 0.00000000 + C 2 1 0 1.382701284485 120.89829018 0.00000000 + C 3 2 1 1.393675009811 120.91526832 0.00000000 + C 4 3 2 1.391226333343 118.40174651 0.17766679 + H 2 1 3 1.081456907565 120.00719872 179.88455050 + H 3 2 1 1.082667230316 119.55441974 179.97089006 + H 5 4 3 1.082576230812 119.66582966 179.73627029 + C 4 3 2 1.511008001848 120.56448100 179.56672492 + C 9 4 3 1.309476977664 124.28925930 261.81818488 + H 10 9 4 1.081755152799 122.24423914 358.99015014 + H 9 4 3 1.086435411312 115.81728134 80.34829426 + H 10 9 4 1.081601783587 121.87092006 179.26130591 + C 1 2 3 1.496832092510 122.89681076 179.95688161 + H 14 1 2 1.084438013295 114.14392553 179.34421291 + C 14 1 2 1.313431286719 126.90409575 359.28380890 + H 16 14 1 1.080371914917 123.12919676 0.00000000 + H 16 14 1 1.081102969123 121.27622121 180.02125479 + C 5 4 3 1.384402983281 120.64608554 359.74051817 + H 19 5 4 1.082673907873 119.48622683 180.06458582 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637796776364 0.00000000 0.00000000 + C 2 1 0 2.612926752699 120.89829018 0.00000000 + C 3 2 1 2.633664088232 120.91526832 0.00000000 + C 4 3 2 2.629036760318 118.40174651 0.17766679 + H 2 1 3 2.043657380935 120.00719872 179.88455050 + H 3 2 1 2.045944559469 119.55441974 179.97089006 + H 5 4 3 2.045772595327 119.66582966 179.73627029 + C 4 3 2 2.855391309656 120.56448100 179.56672492 + C 9 4 3 2.474552866460 124.28925930 261.81818488 + H 10 9 4 2.044220982748 122.24423914 358.99015014 + H 9 4 3 2.053065389574 115.81728134 80.34829426 + H 10 9 4 2.043931156940 121.87092006 179.26130591 + C 1 2 3 2.828602723309 122.89681076 179.95688161 + H 14 1 2 2.049290854342 114.14392553 179.34421291 + C 14 1 2 2.482025427622 126.90409575 359.28380890 + H 16 14 1 2.041607041973 123.12919676 0.00000000 + H 16 14 1 2.042988534211 121.27622121 180.02125479 + C 5 4 3 2.616142497384 120.64608554 359.74051817 + H 19 5 4 2.045957178222 119.48622683 180.06458582 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.2427078603 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.702e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.653193772688 Eh + Energy Change : -379.653193772688 Eh + MAX-DP : 0.051344916010 + RMS-DP : 0.002101408326 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.673519840236 Eh + Energy Change : -0.020326067548 Eh + MAX-DP : 0.049511858649 + RMS-DP : 0.002011548055 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.691407155415 Eh + Energy Change : -0.017887315179 Eh + MAX-DP : 0.137535763645 + RMS-DP : 0.005557093696 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.099023919093 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.764938175887 Eh + Energy Change : -0.073531020471 Eh + MAX-DP : 0.059117385823 + RMS-DP : 0.002432015700 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.040351168942 + DIIS coefficients: + -0.54747 1.54747 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.753787196018 Eh + Energy Change : 0.011150979868 Eh + MAX-DP : 0.015431245038 + RMS-DP : 0.000671463781 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.011716510936 + DIIS coefficients: + -0.02474 -0.27937 1.30411 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.753090073668 Eh + Energy Change : 0.000697122351 Eh + MAX-DP : 0.005701065918 + RMS-DP : 0.000323523887 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004432444107 + DIIS coefficients: + 0.02871 -0.03486 -0.62235 1.62850 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.754380242593 Eh + Energy Change : -0.001290168925 Eh + MAX-DP : 0.004017885518 + RMS-DP : 0.000173700638 + Orbital gradient : 0.001742281406 + Orbital Rotation : 0.001742281406 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.754889790022 Eh + Energy Change : -0.000509547429 Eh + MAX-DP : 0.000804602111 + RMS-DP : 0.000043475213 + Orbital gradient : 0.000311010244 + Orbital Rotation : 0.000578762582 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.754892366591 Eh + Energy Change : -0.000002576570 Eh + MAX-DP : 0.001026069926 + RMS-DP : 0.000044145324 + Orbital gradient : 0.000156593051 + Orbital Rotation : 0.000465260040 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.754893271669 Eh + Energy Change : -0.000000905078 Eh + MAX-DP : 0.000095353447 + RMS-DP : 0.000004586643 + Orbital gradient : 0.000025951845 + Orbital Rotation : 0.000032528114 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.754893289443 Eh + Energy Change : -0.000000017774 Eh + MAX-DP : 0.000046615834 + RMS-DP : 0.000002248376 + Orbital gradient : 0.000012620899 + Orbital Rotation : 0.000028948922 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.75489329 Eh -10333.65600 eV + +Components: +Nuclear Repulsion : 450.24270786 Eh 12251.72695 eV +Electronic Energy : -829.99760115 Eh -22585.38295 eV +One Electron Energy: -1408.67282490 Eh -38331.93632 eV +Two Electron Energy: 578.67522375 Eh 15746.55338 eV + +Virial components: +Potential Energy : -756.34443728 Eh -20581.17847 eV +Kinetic Energy : 376.58954398 Eh 10247.52247 eV +Virial Ratio : 2.00840530 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2025e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0272e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1761e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.9253e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4201e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039160 -300.3908 + 1 2.0000 -11.038638 -300.3766 + 2 2.0000 -11.031409 -300.1799 + 3 2.0000 -11.029163 -300.1188 + 4 2.0000 -11.027996 -300.0870 + 5 2.0000 -11.027426 -300.0715 + 6 2.0000 -11.027270 -300.0673 + 7 2.0000 -11.026956 -300.0587 + 8 2.0000 -11.018724 -299.8347 + 9 2.0000 -11.016725 -299.7803 + 10 2.0000 -1.102698 -30.0059 + 11 2.0000 -1.023094 -27.8398 + 12 2.0000 -0.974265 -26.5111 + 13 2.0000 -0.957214 -26.0471 + 14 2.0000 -0.912673 -24.8351 + 15 2.0000 -0.795333 -21.6421 + 16 2.0000 -0.773036 -21.0354 + 17 2.0000 -0.727091 -19.7851 + 18 2.0000 -0.707878 -19.2623 + 19 2.0000 -0.634223 -17.2581 + 20 2.0000 -0.596911 -16.2428 + 21 2.0000 -0.579661 -15.7734 + 22 2.0000 -0.566388 -15.4122 + 23 2.0000 -0.543654 -14.7936 + 24 2.0000 -0.530873 -14.4458 + 25 2.0000 -0.522078 -14.2065 + 26 2.0000 -0.495054 -13.4711 + 27 2.0000 -0.462522 -12.5859 + 28 2.0000 -0.450712 -12.2645 + 29 2.0000 -0.427525 -11.6335 + 30 2.0000 -0.411766 -11.2047 + 31 2.0000 -0.355546 -9.6749 + 32 2.0000 -0.300157 -8.1677 + 33 2.0000 -0.282356 -7.6833 + 34 2.0000 -0.245008 -6.6670 + 35 0.0000 0.225518 6.1367 + 36 0.0000 0.272827 7.4240 + 37 0.0000 0.292393 7.9564 + 38 0.0000 0.364690 9.9237 + 39 0.0000 0.516408 14.0522 + 40 0.0000 0.565805 15.3963 + 41 0.0000 0.596127 16.2214 + 42 0.0000 0.621702 16.9174 + 43 0.0000 0.640893 17.4396 + 44 0.0000 0.676895 18.4192 + 45 0.0000 0.682250 18.5650 + 46 0.0000 0.687281 18.7019 + 47 0.0000 0.711211 19.3530 + 48 0.0000 0.721001 19.6194 + 49 0.0000 0.760550 20.6956 + 50 0.0000 0.828506 22.5448 + 51 0.0000 0.860321 23.4105 + 52 0.0000 0.885843 24.1050 + 53 0.0000 0.895377 24.3644 + 54 0.0000 0.927555 25.2401 + 55 0.0000 0.941456 25.6183 + 56 0.0000 0.964475 26.2447 + 57 0.0000 1.033307 28.1177 + 58 0.0000 1.127450 30.6795 + 59 0.0000 1.155802 31.4510 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03916 -11.03864 -11.03141 -11.02916 -11.02800 -11.02743 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s 0.989619 0.067316 0.016285 0.000285 0.008643 0.006915 + 0C 2s 0.036175 0.002409 -0.005243 0.000080 0.006519 0.004137 + 0C 1pz 0.000048 -0.000025 0.000558 0.000000 0.000444 0.000175 + 0C 1px -0.000022 0.000030 -0.000600 -0.000014 -0.004071 -0.000813 + 0C 1py 0.001047 -0.000091 0.004115 0.000008 0.001401 0.001090 + 1C 1s 0.011452 -0.001303 -0.004409 -0.006448 -0.936171 -0.327924 + 1C 2s -0.006725 -0.000344 -0.000026 -0.000223 -0.032211 -0.018836 + 1C 1pz 0.000483 0.000024 0.000004 -0.000006 0.000194 -0.000554 + 1C 1px -0.004171 -0.000316 -0.000065 -0.000040 -0.001014 0.000263 + 1C 1py 0.001563 0.000119 -0.000007 -0.000007 0.000588 -0.004302 + 2C 1s -0.002663 0.010197 -0.001422 -0.015795 -0.314622 0.905991 + 2C 2s 0.000556 -0.006733 -0.000085 -0.000424 -0.004650 0.035762 + 2C 1pz 0.000015 -0.000213 0.000005 -0.000026 -0.000568 -0.000238 + 2C 1px 0.000198 -0.003525 -0.000045 -0.000113 0.000429 0.001273 + 2C 1py 0.000178 -0.002806 0.000016 -0.000162 -0.003971 -0.002001 + 3C 1s -0.067188 0.989647 0.000356 0.015471 0.000200 -0.007876 + 3C 2s -0.002505 0.036014 0.000037 -0.004898 0.001575 -0.005846 + 3C 1pz 0.000088 -0.001038 -0.000000 -0.000084 -0.000035 0.000184 + 3C 1px -0.000041 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-0.030917 -0.042557 0.273882 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001047 + 1 C : -0.062570 + 2 C : -0.063147 + 3 C : 0.002579 + 4 C : -0.065680 + 5 H : 0.062556 + 6 H : 0.062581 + 7 H : 0.062888 + 8 C : -0.056880 + 9 C : -0.115553 + 10 H : 0.057000 + 11 H : 0.062112 + 12 H : 0.057582 + 13 C : -0.056354 + 14 H : 0.060076 + 15 C : -0.131722 + 16 H : 0.061519 + 17 H : 0.063748 + 18 C : -0.062472 + 19 H : 0.060689 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117075 s : 3.117075 + pz : 0.993169 p : 2.881878 + px : 0.952614 + py : 0.936095 + 1 C s : 3.126745 s : 3.126745 + pz : 1.000452 p : 2.935825 + px : 0.968741 + py : 0.966633 + 2 C s : 3.129496 s : 3.129496 + pz : 1.004212 p : 2.933652 + px : 0.972231 + py : 0.957209 + 3 C s : 3.124318 s : 3.124318 + pz : 0.983162 p : 2.873103 + px : 0.955565 + py : 0.934376 + 4 C s : 3.126370 s : 3.126370 + pz : 1.002131 p : 2.939310 + px : 0.970483 + py : 0.966696 + 5 H s : 0.937444 s : 0.937444 + 6 H s : 0.937419 s : 0.937419 + 7 H s : 0.937112 s : 0.937112 + 8 C s : 3.162400 s : 3.162400 + pz : 0.973729 p : 2.894480 + px : 0.982974 + py : 0.937777 + 9 C s : 3.173171 s : 3.173171 + pz : 0.979090 p : 2.942382 + px : 0.973989 + py : 0.989303 + 10 H s : 0.943000 s : 0.943000 + 11 H s : 0.937888 s : 0.937888 + 12 H s : 0.942418 s : 0.942418 + 13 C s : 3.133890 s : 3.133890 + pz : 0.991534 p : 2.922464 + px : 0.986342 + py : 0.944588 + 14 H s : 0.939924 s : 0.939924 + 15 C s : 3.142183 s : 3.142183 + pz : 1.011531 p : 2.989539 + px : 0.989510 + py : 0.988498 + 16 H s : 0.938481 s : 0.938481 + 17 H s : 0.936252 s : 0.936252 + 18 C s : 3.128087 s : 3.128087 + pz : 1.001957 p : 2.934385 + px : 0.973339 + py : 0.959089 + 19 H s : 0.939311 s : 0.939311 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0004 B( 0-C , 2-C ) : -0.0587 B( 0-C , 4-C ) : -0.0580 +B( 0-C , 5-H ) : -0.0503 B( 0-C , 13-C ) : 0.8071 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0097 B( 0-C , 19-H ) : -0.0523 B( 1-C , 2-C ) : 1.0290 +B( 1-C , 3-C ) : -0.0581 B( 1-C , 5-H ) : 0.7875 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0657 B( 2-C , 3-C ) : 0.9966 B( 2-C , 4-C ) : -0.0665 +B( 2-C , 5-H ) : -0.0525 B( 2-C , 6-H ) : 0.7876 B( 2-C , 8-C ) : -0.0540 +B( 3-C , 4-C ) : 1.0075 B( 3-C , 6-H ) : -0.0516 B( 3-C , 7-H ) : -0.0523 +B( 3-C , 8-C ) : 0.7762 B( 3-C , 9-C ) : -0.0500 B( 3-C , 11-H ) : -0.0508 +B( 3-C , 18-C ) : -0.0597 B( 4-C , 7-H ) : 0.7888 B( 4-C , 8-C ) : -0.0547 +B( 4-C , 18-C ) : 1.0218 B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0518 +B( 8-C , 9-C ) : 1.1512 B( 8-C , 11-H ) : 0.7697 B( 9-C , 10-H ) : 0.7646 +B( 9-C , 11-H ) : -0.0505 B( 9-C , 12-H ) : 0.7762 B( 10-H , 12-H ) : -0.0511 +B( 13-C , 14-H ) : 0.7846 B( 13-C , 15-C ) : 1.2045 B( 13-C , 17-H ) : -0.0510 +B( 13-C , 18-C ) : -0.0588 B( 14-H , 15-C ) : -0.0583 B( 15-C , 16-H ) : 0.7837 +B( 15-C , 17-H ) : 0.7881 B( 18-C , 19-H ) : 0.7884 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007946 + 1 C : -0.033460 + 2 C : -0.034484 + 3 C : 0.011073 + 4 C : -0.036326 + 5 H : 0.031235 + 6 H : 0.030532 + 7 H : 0.030796 + 8 C : -0.024914 + 9 C : -0.060626 + 10 H : 0.028951 + 11 H : 0.030698 + 12 H : 0.027615 + 13 C : -0.022539 + 14 H : 0.028438 + 15 C : -0.075915 + 16 H : 0.032206 + 17 H : 0.033260 + 18 C : -0.033612 + 19 H : 0.029127 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013238 s : 3.013238 + pz : 0.993218 p : 2.978816 + px : 1.004854 + py : 0.980743 + 1 C s : 3.009066 s : 3.009066 + pz : 1.001828 p : 3.024394 + px : 1.009836 + py : 1.012730 + 2 C s : 3.011928 s : 3.011928 + pz : 1.005570 p : 3.022556 + px : 1.007351 + py : 1.009635 + 3 C s : 3.019390 s : 3.019390 + pz : 0.985274 p : 2.969537 + px : 1.005919 + py : 0.978344 + 4 C s : 3.008241 s : 3.008241 + pz : 1.004409 p : 3.028085 + px : 1.011576 + py : 1.012100 + 5 H s : 0.968765 s : 0.968765 + 6 H s : 0.969468 s : 0.969468 + 7 H s : 0.969204 s : 0.969204 + 8 C s : 3.045272 s : 3.045272 + pz : 1.007052 p : 2.979643 + px : 0.992647 + py : 0.979944 + 9 C s : 3.044094 s : 3.044094 + pz : 1.013672 p : 3.016532 + px : 0.985231 + py : 1.017630 + 10 H s : 0.971049 s : 0.971049 + 11 H s : 0.969302 s : 0.969302 + 12 H s : 0.972385 s : 0.972385 + 13 C s : 3.015309 s : 3.015309 + pz : 0.991848 p : 3.007231 + px : 1.021378 + py : 0.994005 + 14 H s : 0.971562 s : 0.971562 + 15 C s : 3.009390 s : 3.009390 + pz : 1.012827 p : 3.066525 + px : 1.025883 + py : 1.027815 + 16 H s : 0.967794 s : 0.967794 + 17 H s : 0.966740 s : 0.966740 + 18 C s : 3.010433 s : 3.010433 + pz : 1.003117 p : 3.023179 + px : 1.008521 + py : 1.011541 + 19 H s : 0.970873 s : 0.970873 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3959 B( 0-C , 3-C ) : 0.1106 B( 0-C , 13-C ) : 1.0471 +B( 0-C , 18-C ) : 1.4109 B( 1-C , 2-C ) : 1.4688 B( 1-C , 4-C ) : 0.1076 +B( 1-C , 5-H ) : 0.9766 B( 2-C , 3-C ) : 1.4023 B( 2-C , 6-H ) : 0.9795 +B( 2-C , 18-C ) : 0.1095 B( 3-C , 4-C ) : 1.4269 B( 3-C , 8-C ) : 1.0123 +B( 4-C , 7-H ) : 0.9794 B( 4-C , 18-C ) : 1.4486 B( 8-C , 9-C ) : 1.9851 +B( 8-C , 11-H ) : 0.9740 B( 9-C , 10-H ) : 0.9864 B( 9-C , 12-H ) : 0.9867 +B( 13-C , 14-H ) : 0.9760 B( 13-C , 15-C ) : 1.9519 B( 15-C , 16-H ) : 0.9814 +B( 15-C , 17-H ) : 0.9841 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03916 -11.03864 -11.03141 -11.02916 -11.02800 -11.02743 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 99.4 0.5 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 88.9 10.9 + 2 C s 0.0 0.0 0.0 0.0 10.0 83.3 + 3 C s 0.5 99.4 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.5 2.2 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.5 3.4 + + 6 7 8 9 10 11 + -11.02727 -11.02696 -11.01872 -11.01672 -1.10270 -1.02309 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 15.0 11.6 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.0 0.0 0.0 0.0 12.3 1.3 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.4 + 2 C s 6.5 0.0 0.0 0.0 11.9 2.9 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.4 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.3 + 3 C s 0.0 0.0 0.0 0.0 13.7 12.9 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.1 + 4 C s 39.2 58.0 0.0 0.0 12.0 3.1 + 4 C px 0.0 0.0 0.0 0.0 1.1 1.0 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.7 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.2 0.5 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 8 C s 0.0 0.0 0.1 0.0 2.3 9.5 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.4 + 9 C s 0.0 0.0 99.9 0.0 0.5 3.9 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.4 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.1 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.3 +10 H s 0.0 0.0 0.0 0.0 0.1 0.6 +11 H s 0.0 0.0 0.0 0.0 0.3 1.4 +12 H s 0.0 0.0 0.0 0.0 0.0 0.5 +13 C s 0.0 0.0 0.0 0.1 3.2 19.0 +13 C px 0.0 0.0 0.0 0.0 0.1 0.7 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 3.0 +15 C s 0.0 0.0 0.0 99.8 0.8 11.1 +15 C px 0.0 0.0 0.0 0.0 0.1 0.8 +15 C py 0.0 0.0 0.0 0.0 0.2 1.4 +16 H s 0.0 0.0 0.0 0.0 0.1 1.8 +17 H s 0.0 0.0 0.0 0.0 0.1 1.5 +18 C s 54.1 41.9 0.0 0.0 12.4 1.0 +18 C px 0.0 0.0 0.0 0.0 1.5 0.2 +18 C py 0.0 0.0 0.0 0.0 0.1 1.9 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97427 -0.95721 -0.91267 -0.79533 -0.77304 -0.72709 + 2.00000 2.00000 2.00000 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5.5 + 1 C py 0.0 5.9 0.0 3.2 0.6 4.2 + 2 C s 0.6 0.1 1.2 1.0 0.3 0.0 + 2 C pz 0.0 0.1 0.3 0.1 0.3 0.9 + 2 C px 7.2 3.3 0.1 5.4 3.5 0.8 + 2 C py 2.2 5.9 2.7 1.0 0.3 5.3 + 3 C s 2.1 0.8 1.3 0.6 2.2 0.3 + 3 C pz 0.1 0.0 0.3 0.3 1.1 2.2 + 3 C px 0.1 0.9 2.2 4.5 1.0 6.0 + 3 C py 2.7 2.1 3.4 0.0 2.1 0.4 + 4 C s 1.8 0.0 0.7 0.9 0.5 0.1 + 4 C pz 0.0 0.0 0.0 0.5 0.8 0.1 + 4 C px 8.1 1.9 1.9 0.1 7.2 7.0 + 4 C py 0.2 2.1 3.2 10.3 0.3 0.2 + 5 H s 4.5 2.2 3.6 2.0 5.8 0.1 + 6 H s 2.7 3.6 2.0 4.2 3.6 0.0 + 7 H s 5.3 1.8 0.3 5.6 5.6 2.8 + 8 C s 2.5 1.1 0.0 0.1 0.2 0.3 + 8 C pz 1.2 2.0 2.8 3.1 7.9 8.1 + 8 C px 0.0 0.0 0.9 0.4 0.3 0.0 + 8 C py 0.2 5.2 5.2 1.9 0.3 2.0 + 9 C s 1.4 0.2 0.0 0.0 0.0 0.0 + 9 C pz 1.6 3.3 2.9 0.1 0.1 3.3 + 9 C px 0.3 0.2 0.1 0.2 1.6 3.4 + 9 C py 0.2 0.6 2.4 5.7 13.0 6.0 +10 H s 1.7 2.5 2.4 0.7 0.5 0.5 +11 H s 2.8 4.7 3.5 2.0 3.0 1.4 +12 H s 1.1 0.0 1.1 3.3 8.7 4.8 +13 C s 3.5 0.6 0.3 0.2 0.0 0.2 +13 C pz 0.0 0.2 0.2 0.0 0.0 0.0 +13 C px 1.9 4.6 10.2 1.9 0.0 0.6 +13 C py 0.0 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0.1 0.2 0.0 0.0 +15 C px 0.2 0.8 2.6 0.6 2.6 0.4 +15 C py 0.2 5.0 0.9 8.9 0.9 1.1 +16 H s 5.6 3.6 1.2 2.0 0.3 0.3 +17 H s 4.7 7.8 1.9 4.3 0.0 0.4 +18 C s 11.9 13.5 0.2 7.1 0.1 0.2 +18 C pz 0.1 0.0 0.0 0.0 0.0 0.3 +18 C px 0.0 0.1 8.0 1.9 4.4 2.5 +18 C py 1.6 1.3 1.5 0.2 0.3 12.7 +19 H s 4.8 3.5 2.1 0.0 2.6 4.8 + + 54 55 56 57 58 59 + 0.92756 0.94146 0.96447 1.03331 1.12745 1.15580 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 6.3 1.7 2.2 0.6 0.3 2.0 + 0 C pz 0.0 0.0 0.1 0.0 0.0 0.3 + 0 C px 0.2 0.9 1.0 0.1 18.4 1.7 + 0 C py 0.3 0.3 7.4 0.5 1.0 11.9 + 1 C s 1.5 0.0 1.8 1.0 0.0 3.1 + 1 C pz 0.2 0.1 0.0 0.0 0.2 0.0 + 1 C px 5.4 1.8 0.0 0.2 4.2 9.0 + 1 C py 2.1 3.8 0.2 2.0 8.7 2.9 + 2 C s 0.5 1.7 0.1 0.4 0.2 2.5 + 2 C pz 0.0 0.2 0.0 0.1 0.2 0.0 + 2 C px 1.4 0.1 2.1 1.6 0.3 9.6 + 2 C py 7.1 1.9 1.1 7.4 8.7 0.6 + 3 C s 7.4 2.4 0.7 0.1 0.2 2.5 + 3 C pz 0.6 0.6 0.2 0.0 0.1 0.2 + 3 C px 0.7 0.8 4.6 8.9 9.4 0.0 + 3 C py 1.4 1.4 4.5 2.3 0.0 10.1 + 4 C s 2.0 0.5 0.9 0.0 0.1 2.9 + 4 C pz 0.0 0.2 0.2 0.3 0.3 0.0 + 4 C px 2.1 1.2 4.9 0.6 6.6 5.0 + 4 C py 5.3 0.0 0.7 9.2 3.4 4.9 + 5 H s 1.3 0.0 1.0 0.0 0.0 2.3 + 6 H s 0.2 0.0 1.6 0.0 0.0 1.9 + 7 H s 0.1 0.1 0.2 0.7 0.2 1.8 + 8 C s 1.6 5.1 0.3 0.0 0.1 0.4 + 8 C pz 10.7 15.2 0.0 0.1 0.0 0.0 + 8 C px 0.2 5.4 0.0 0.6 0.2 0.1 + 8 C py 4.4 11.2 2.2 0.5 0.1 1.5 + 9 C s 0.5 5.9 0.0 0.1 0.0 0.0 + 9 C pz 0.0 21.0 0.3 0.5 0.0 0.2 + 9 C px 1.1 4.4 0.0 0.0 0.0 0.0 + 9 C py 10.5 3.9 0.4 0.0 0.0 0.0 +10 H s 1.2 2.3 0.2 0.1 0.0 0.1 +11 H s 4.7 0.3 0.1 0.0 0.0 0.0 +12 H s 4.6 0.3 0.3 0.0 0.0 0.0 +13 C s 0.3 0.3 0.0 6.2 1.6 0.1 +13 C pz 0.0 0.0 0.5 0.0 0.0 0.1 +13 C px 0.1 0.1 10.8 7.6 7.8 0.0 +13 C py 0.3 0.4 10.0 14.3 2.7 4.7 +14 H s 0.0 0.0 7.2 0.1 1.2 0.0 +15 C s 0.0 0.2 0.0 7.1 2.7 0.3 +15 C pz 0.0 0.0 0.4 0.0 0.0 0.0 +15 C px 0.0 0.4 10.3 11.2 2.1 1.7 +15 C py 0.5 0.2 6.8 8.7 4.5 0.1 +16 H s 0.0 0.0 7.2 0.8 0.0 0.5 +17 H s 0.4 0.0 5.9 0.1 0.2 0.1 +18 C s 0.7 0.1 0.8 2.4 0.6 2.3 +18 C pz 0.1 0.1 0.0 0.0 0.0 0.2 +18 C px 2.2 2.1 0.6 0.0 4.2 7.9 +18 C py 9.3 0.1 0.0 3.3 9.4 2.3 +19 H s 0.3 1.3 0.1 0.0 0.1 2.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9990 6.0000 0.0010 3.9796 3.9796 -0.0000 + 1 C 6.0626 6.0000 -0.0626 3.9784 3.9784 -0.0000 + 2 C 6.0631 6.0000 -0.0631 3.9767 3.9767 0.0000 + 3 C 5.9974 6.0000 0.0026 3.9767 3.9767 0.0000 + 4 C 6.0657 6.0000 -0.0657 3.9781 3.9781 -0.0000 + 5 H 0.9374 1.0000 0.0626 0.9961 0.9961 -0.0000 + 6 H 0.9374 1.0000 0.0626 0.9961 0.9961 -0.0000 + 7 H 0.9371 1.0000 0.0629 0.9960 0.9960 -0.0000 + 8 C 6.0569 6.0000 -0.0569 3.9631 3.9631 -0.0000 + 9 C 6.1156 6.0000 -0.1156 3.9627 3.9627 0.0000 + 10 H 0.9430 1.0000 0.0570 0.9968 0.9968 0.0000 + 11 H 0.9379 1.0000 0.0621 0.9961 0.9961 -0.0000 + 12 H 0.9424 1.0000 0.0576 0.9967 0.9967 0.0000 + 13 C 6.0564 6.0000 -0.0564 3.9758 3.9758 0.0000 + 14 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9748 3.9748 -0.0000 + 16 H 0.9385 1.0000 0.0615 0.9962 0.9962 -0.0000 + 17 H 0.9363 1.0000 0.0637 0.9959 0.9959 -0.0000 + 18 C 6.0625 6.0000 -0.0625 3.9780 3.9780 0.0000 + 19 H 0.9393 1.0000 0.0607 0.9963 0.9963 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3868 B( 0-C , 3-C ) : 0.1107 B( 0-C , 13-C ) : 1.0331 +B( 0-C , 18-C ) : 1.4018 B( 1-C , 2-C ) : 1.4594 B( 1-C , 4-C ) : 0.1073 +B( 1-C , 5-H ) : 0.9688 B( 2-C , 3-C ) : 1.3925 B( 2-C , 6-H ) : 0.9707 +B( 2-C , 18-C ) : 0.1092 B( 3-C , 4-C ) : 1.4178 B( 3-C , 8-C ) : 0.9962 +B( 4-C , 7-H ) : 0.9710 B( 4-C , 18-C ) : 1.4393 B( 8-C , 9-C ) : 1.9690 +B( 8-C , 11-H ) : 0.9633 B( 9-C , 10-H ) : 0.9753 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9438 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.974 sec +Sum of individual times .... 6.779 sec ( 97.2%) + +Fock matrix formation .... 6.763 sec ( 97.0%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.754893293646 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001193411 -0.001477066 -0.000076069 + 2 C : 0.000903904 -0.000263072 -0.000299595 + 3 C : -0.003687983 -0.001408189 -0.007769540 + 4 C : 0.000066907 -0.001684985 0.027500490 + 5 C : -0.000289310 0.002071800 -0.009011632 + 6 H : -0.003611922 -0.002714881 0.000106684 + 7 H : -0.003490236 0.000223944 -0.000508403 + 8 H : 0.000767659 0.001030061 -0.000777546 + 9 C : 0.066633390 -0.037358933 0.065657410 + 10 C : -0.034654048 0.046493677 -0.049475742 + 11 H : -0.009522858 -0.006101462 -0.032690040 + 12 H : -0.009660116 -0.003906989 0.010828118 + 13 H : -0.004942030 0.004507366 -0.003671367 + 14 C : 0.002294425 0.003092690 0.000170196 + 15 H : 0.001846686 0.000104528 -0.000151883 + 16 C : -0.002483777 -0.003764397 -0.000285968 + 17 H : -0.002040319 -0.000084756 0.000113964 + 18 H : -0.000006037 -0.000793731 -0.000072737 + 19 C : 0.002074968 0.002070964 0.000146436 + 20 H : 0.000994108 -0.000036569 0.000267224 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.1358353611 +RMS gradient ... 0.0175362697 +MAX gradient ... 0.0666333905 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.905 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.755 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.754893294 Eh +Current gradient norm .... 0.135835361 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.932719493 +Lowest eigenvalues of augmented Hessian: + -0.027404287 0.012057842 0.021104312 0.021920216 0.023447087 +Length of the computed step .... 0.386614366 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.027404 + iter: 1 x= -0.039365 g= 4.972099 f(x)= 0.059471 + iter: 2 x= -0.046006 g= 2.533731 f(x)= 0.016826 + iter: 3 x= -0.047298 g= 1.859282 f(x)= 0.002401 + iter: 4 x= -0.047335 g= 1.758197 f(x)= 0.000066 + iter: 5 x= -0.047335 g= 1.755371 f(x)= 0.000000 + iter: 6 x= -0.047335 g= 1.755369 f(x)= 0.000000 + iter: 7 x= -0.047335 g= 1.755369 f(x)= -0.000000 +The output lambda is .... -0.047335 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0544056930 RMS(Int)= 0.0316011314 + Iter 1: RMS(Cart)= 0.0028892634 RMS(Int)= 0.0013362550 + Iter 2: RMS(Cart)= 0.0001823562 RMS(Int)= 0.0001385129 + Iter 3: RMS(Cart)= 0.0000167032 RMS(Int)= 0.0000121754 + Iter 4: RMS(Cart)= 0.0000016668 RMS(Int)= 0.0000012449 + Iter 5: RMS(Cart)= 0.0000001457 RMS(Int)= 0.0000001197 + Iter 6: RMS(Cart)= 0.0000000145 RMS(Int)= 0.0000000118 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001049877 RMS(Int)= 0.0002887842 + Iter 1: RMS(Cart)= 0.0000549070 RMS(Int)= 0.0001510325 + Iter 2: RMS(Cart)= 0.0000287161 RMS(Int)= 0.0000789898 + Iter 3: RMS(Cart)= 0.0000150185 RMS(Int)= 0.0000413117 + Iter 4: RMS(Cart)= 0.0000078547 RMS(Int)= 0.0000216061 + Iter 5: RMS(Cart)= 0.0000041080 RMS(Int)= 0.0000113001 + Iter 6: RMS(Cart)= 0.0000021485 RMS(Int)= 0.0000059100 + Iter 7: RMS(Cart)= 0.0000011237 RMS(Int)= 0.0000030909 + Iter 8: RMS(Cart)= 0.0000005877 RMS(Int)= 0.0000016166 + Iter 9: RMS(Cart)= 0.0000003074 RMS(Int)= 0.0000008455 + Iter 10: RMS(Cart)= 0.0000001608 RMS(Int)= 0.0000004422 + Iter 11: RMS(Cart)= 0.0000000841 RMS(Int)= 0.0000002313 + Iter 12: RMS(Cart)= 0.0000000440 RMS(Int)= 0.0000001210 + Iter 13: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000633 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0123044094 0.0001000000 NO + MAX gradient 0.1081669791 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1597580171 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0845 Max(Angles) 1.53 + Max(Dihed) 8.48 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3982 0.002016 -0.0016 1.3966 + 2. B(C 2,C 1) 1.3841 0.002395 -0.0019 1.3822 + 3. B(C 3,C 2) 1.4032 0.008643 -0.0072 1.3960 + 4. B(C 4,C 3) 1.3924 0.000548 -0.0004 1.3919 + 5. B(H 5,C 1) 1.0863 0.004510 -0.0058 1.0805 + 6. B(H 6,C 2) 1.0863 0.003304 -0.0042 1.0821 + 7. B(H 7,C 4) 1.0840 0.001257 -0.0016 1.0824 + 8. B(C 8,C 3) 1.5156 0.001900 -0.0023 1.5134 + 9. B(C 9,C 8) 1.3879 0.108167 -0.0845 1.3033 + 10. B(H 10,C 9) 1.1220 0.033450 -0.0482 1.0739 + 11. B(H 11,C 8) 1.0961 0.008525 -0.0113 1.0849 + 12. B(H 12,C 9) 1.0896 0.005519 -0.0072 1.0824 + 13. B(C 13,C 0) 1.4983 0.001363 -0.0015 1.4967 + 14. B(H 14,C 13) 1.0864 0.001786 -0.0023 1.0841 + 15. B(C 15,C 13) 1.3173 0.006486 -0.0040 1.3133 + 16. B(H 16,C 15) 1.0826 0.002008 -0.0025 1.0800 + 17. B(H 17,C 15) 1.0820 0.000761 -0.0010 1.0810 + 18. B(C 18,C 0) 1.3978 0.005240 -0.0042 1.3936 + 19. B(C 18,C 4) 1.3858 0.001213 -0.0009 1.3849 + 20. B(H 19,C 18) 1.0837 0.000903 -0.0011 1.0825 + 21. A(C 13,C 0,C 18) 119.19 0.000170 -0.03 119.16 + 22. A(C 1,C 0,C 18) 118.03 0.000784 -0.08 117.96 + 23. A(C 1,C 0,C 13) 122.77 -0.000965 0.11 122.88 + 24. A(C 0,C 1,C 2) 120.77 -0.001098 0.14 120.90 + 25. A(C 0,C 1,H 5) 120.12 0.000666 -0.08 120.03 + 26. A(C 2,C 1,H 5) 119.11 0.000429 -0.05 119.06 + 27. A(C 1,C 2,H 6) 119.30 -0.000840 0.13 119.44 + 28. A(C 1,C 2,C 3) 120.94 -0.000499 0.05 120.99 + 29. A(C 3,C 2,H 6) 119.75 0.001336 -0.18 119.57 + 30. A(C 2,C 3,C 8) 119.78 -0.000490 0.25 120.03 + 31. A(C 4,C 3,C 8) 120.94 -0.001197 0.34 121.29 + 32. A(C 2,C 3,C 4) 118.10 0.000521 0.01 118.11 + 33. A(C 3,C 4,H 7) 119.62 0.000198 -0.03 119.59 + 34. A(H 7,C 4,C 18) 119.69 0.000594 -0.08 119.61 + 35. A(C 3,C 4,C 18) 120.69 -0.000796 0.11 120.80 + 36. A(C 3,C 8,C 9) 121.53 -0.005682 1.08 122.61 + 37. A(C 3,C 8,H 11) 115.94 -0.003230 1.03 116.97 + 38. A(C 9,C 8,H 11) 119.89 0.005804 -0.52 119.37 + 39. A(H 10,C 9,H 12) 113.25 -0.009432 1.53 114.78 + 40. A(C 8,C 9,H 10) 124.83 0.008905 -1.38 123.45 + 41. A(C 8,C 9,H 12) 121.92 0.000539 -0.16 121.76 + 42. A(C 0,C 13,H 14) 114.03 -0.000584 0.08 114.11 + 43. A(C 0,C 13,C 15) 126.92 0.000134 -0.02 126.90 + 44. A(H 14,C 13,C 15) 119.06 0.000450 -0.07 118.99 + 45. A(C 13,C 15,H 16) 123.23 0.000367 -0.05 123.18 + 46. A(C 13,C 15,H 17) 121.28 0.000056 -0.01 121.27 + 47. A(H 16,C 15,H 17) 115.49 -0.000424 0.07 115.55 + 48. A(C 0,C 18,C 4) 121.21 0.000807 -0.08 121.14 + 49. A(C 0,C 18,H 19) 119.36 -0.000075 -0.01 119.35 + 50. A(C 4,C 18,H 19) 119.43 -0.000737 0.09 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.93 0.000032 -0.00 -179.93 + 52. D(C 2,C 1,C 0,C 18) -1.07 -0.000573 0.36 -0.71 + 53. D(H 5,C 1,C 0,C 13) -0.79 -0.000234 0.10 -0.69 + 54. D(H 5,C 1,C 0,C 18) 178.07 -0.000840 0.46 178.54 + 55. D(C 3,C 2,C 1,H 5) 178.57 -0.000883 0.49 179.06 + 56. D(C 3,C 2,C 1,C 0) -2.28 -0.001145 0.59 -1.69 + 57. D(H 6,C 2,C 1,H 5) -0.71 -0.000672 0.42 -0.29 + 58. D(H 6,C 2,C 1,C 0) 178.44 -0.000934 0.52 178.96 + 59. D(C 4,C 3,C 2,H 6) -175.10 0.002863 -1.55 -176.66 + 60. D(C 4,C 3,C 2,C 1) 5.62 0.003091 -1.63 3.99 + 61. D(C 8,C 3,C 2,H 6) -7.36 -0.003287 1.60 -5.77 + 62. D(C 8,C 3,C 2,C 1) 173.36 -0.003059 1.52 174.88 + 63. D(H 7,C 4,C 3,C 2) 175.05 -0.002826 1.57 176.62 + 64. D(H 7,C 4,C 3,C 8) 7.46 0.003305 -1.60 5.85 + 65. D(C 18,C 4,C 3,C 2) -5.71 -0.003145 1.72 -3.99 + 66. D(C 18,C 4,C 3,C 8) -173.30 0.002985 -1.46 -174.76 + 67. D(C 9,C 8,C 3,C 2) -65.45 0.007124 0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 101.93 0.001013 3.20 105.13 + 69. D(H 11,C 8,C 3,C 2) 96.07 -0.002267 5.28 101.35 + 70. D(H 11,C 8,C 3,C 4) -96.55 -0.008378 8.48 -88.07 + 71. D(H 10,C 9,C 8,C 3) -9.77 -0.004260 1.75 -8.02 + 72. D(H 10,C 9,C 8,H 11) -170.58 0.007230 -4.02 -174.61 + 73. D(H 12,C 9,C 8,C 3) 170.51 -0.007577 4.29 174.80 + 74. D(H 12,C 9,C 8,H 11) 9.70 0.003912 -1.49 8.22 + 75. D(H 14,C 13,C 0,C 1) 178.80 -0.000258 0.13 178.94 + 76. D(H 14,C 13,C 0,C 18) -0.05 0.000348 -0.23 -0.27 + 77. D(C 15,C 13,C 0,C 1) -1.26 -0.000230 0.11 -1.14 + 78. D(C 15,C 13,C 0,C 18) 179.89 0.000375 -0.25 179.64 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000032 -0.02 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.95 0.000060 -0.04 179.91 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000007 -0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000035 -0.02 -0.06 + 83. D(C 4,C 18,C 0,C 1) 0.98 0.000515 -0.27 0.71 + 84. D(H 19,C 18,C 4,C 3) -178.37 0.001084 -0.60 -178.97 + 85. D(H 19,C 18,C 0,C 1) -178.17 0.000895 -0.47 -178.64 + 86. D(H 19,C 18,C 0,C 13) 0.74 0.000298 -0.12 0.62 + 87. D(C 0,C 18,C 4,C 3) 2.49 0.001460 -0.80 1.69 + 88. D(C 4,C 18,C 0,C 13) 179.88 -0.000082 0.08 179.96 + 89. D(C 0,C 18,C 4,H 7) -178.27 0.001137 -0.65 -178.92 + 90. D(H 19,C 18,C 4,H 7) 0.88 0.000762 -0.46 0.42 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.437106 -1.340101 0.011603 + C -0.858290 -0.835093 0.143559 + C -1.078598 0.519120 0.310811 + C -0.012193 1.416791 0.387672 + C 1.275925 0.921386 0.206288 + H -1.706113 -1.503752 0.103411 + H -2.092977 0.886573 0.393750 + H 2.115980 1.604027 0.206019 + C -0.279067 2.904938 0.454250 + C -0.821939 3.564314 -0.530209 + H -1.004710 3.137608 -1.498581 + H -0.206039 3.373382 1.430033 + H -1.083384 4.610714 -0.439143 + C 0.726475 -2.796979 -0.172854 + H 1.780179 -3.029355 -0.278110 + C -0.148446 -3.775498 -0.214777 + H -1.212812 -3.621333 -0.115890 + H 0.163333 -4.801379 -0.352633 + C 1.496809 -0.435477 0.038738 + H 2.508761 -0.799885 -0.083936 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.826011 -2.532423 0.021927 + 1 C 6.0000 0 12.011 -1.621934 -1.578096 0.271286 + 2 C 6.0000 0 12.011 -2.038255 0.980995 0.587347 + 3 C 6.0000 0 12.011 -0.023042 2.677347 0.732594 + 4 C 6.0000 0 12.011 2.411149 1.741166 0.389828 + 5 H 1.0000 0 1.008 -3.224086 -2.841680 0.195419 + 6 H 1.0000 0 1.008 -3.955153 1.675380 0.744080 + 7 H 1.0000 0 1.008 3.998623 3.031171 0.389320 + 8 C 6.0000 0 12.011 -0.527359 5.489537 0.858408 + 9 C 6.0000 0 12.011 -1.553239 6.735577 -1.001951 + 10 H 1.0000 0 1.008 -1.898627 5.929220 -2.831908 + 11 H 1.0000 0 1.008 -0.389356 6.374768 2.702371 + 12 H 1.0000 0 1.008 -2.047300 8.712987 -0.829860 + 13 C 6.0000 0 12.011 1.372839 -5.285524 -0.326646 + 14 H 1.0000 0 1.008 3.364050 -5.724652 -0.525552 + 15 C 6.0000 0 12.011 -0.280522 -7.134658 -0.405870 + 16 H 1.0000 0 1.008 -2.291883 -6.843327 -0.219001 + 17 H 1.0000 0 1.008 0.308654 -9.073291 -0.666380 + 18 C 6.0000 0 12.011 2.828559 -0.822933 0.073204 + 19 H 1.0000 0 1.008 4.740870 -1.511564 -0.158616 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396602028170 0.00000000 0.00000000 + C 2 1 0 1.382172513050 120.90110086 0.00000000 + C 3 2 1 1.396044270593 120.99139254 358.31229337 + C 4 3 2 1.391968346522 118.09028754 4.00153308 + H 2 1 3 1.080518689521 120.03347217 179.24481313 + H 3 2 1 1.082065039992 119.43345424 178.96305828 + H 5 4 3 1.082446793943 119.58762274 176.61477353 + C 4 3 2 1.513352266815 120.00110200 174.87645707 + C 9 4 3 1.303321446385 122.52829860 294.54545100 + H 10 9 4 1.073884023577 123.43545979 351.95364808 + H 9 4 3 1.084862372173 116.89186477 101.38245843 + H 10 9 4 1.082405100334 121.74569166 174.77833331 + C 1 2 3 1.496747412460 122.88341289 180.06883189 + H 14 1 2 1.084144712204 114.11062163 178.93794730 + C 14 1 2 1.313295274190 126.89685614 358.85753917 + H 16 14 1 1.080010067788 123.18011147 0.00000000 + H 16 14 1 1.081037004226 121.26553518 180.01916544 + C 5 4 3 1.384896933112 120.80105682 356.00458137 + H 19 5 4 1.082537979633 119.51254930 181.03290747 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639195351320 0.00000000 0.00000000 + C 2 1 0 2.611927519498 120.90110086 0.00000000 + C 3 2 1 2.638141342251 120.99139254 358.31229337 + C 4 3 2 2.630438962014 118.09028754 4.00153308 + H 2 1 3 2.041884405778 120.03347217 179.24481313 + H 3 2 1 2.044806584676 119.43345424 178.96305828 + H 5 4 3 2.045527995093 119.58762274 176.61477353 + C 4 3 2 2.859821328429 120.00110200 174.87645707 + C 9 4 3 2.462920598135 122.52829860 294.54545100 + H 10 9 4 2.029346704154 123.43545979 351.95364808 + H 9 4 3 2.050092776404 116.89186477 101.38245843 + H 10 9 4 2.045449205591 121.74569166 174.77833331 + C 1 2 3 2.828442701205 122.88341289 180.06883189 + H 14 1 2 2.048736595605 114.11062163 178.93794730 + C 14 1 2 2.481768401192 126.89685614 358.85753917 + H 16 14 1 2.040923249998 123.18011147 0.00000000 + H 16 14 1 2.042863878622 121.26553518 180.01916544 + C 5 4 3 2.617075927290 120.80105682 356.00458137 + H 19 5 4 2.045700311076 119.51254930 181.03290747 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7647684873 0.000000000000 0.00823575 0.00039404 0.0206341 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76548763 -0.0007191419 0.003087 0.003087 0.027364 0.001258 + *** Restarting incremental Fock matrix formation *** + 2 -379.76789967 -0.0024120425 0.003735 0.004047 0.012732 0.000517 + 3 -379.76825410 -0.0003544307 0.001517 0.003153 0.008598 0.000341 + 4 -379.76832448 -0.0000703818 0.000281 0.000415 0.001218 0.000047 + 5 -379.76832581 -0.0000013283 0.000158 0.000135 0.000430 0.000019 + 6 -379.76832614 -0.0000003323 0.000021 0.000034 0.000128 0.000005 + 7 -379.76832616 -0.0000000172 0.000006 0.000012 0.000031 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.76832616 Eh -10334.02153 eV + Last Energy change ... -1.7988e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4431e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.768326163828 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001050049 0.000340735 -0.000075749 + 2 C : -0.001385694 -0.000235806 0.000063900 + 3 C : -0.001645939 -0.000120420 -0.005412390 + 4 C : -0.003681167 -0.001328147 0.018363910 + 5 C : -0.000549900 0.000388223 -0.007223294 + 6 H : 0.000601484 0.000569434 0.000071070 + 7 H : 0.000316448 -0.000518186 -0.000332977 + 8 H : -0.000331637 -0.000018034 -0.000373963 + 9 C : 0.017311319 0.014576092 -0.015684337 + 10 C : -0.002226038 -0.016693124 0.005442601 + 11 H : 0.000612202 0.005479366 0.005764175 + 12 H : -0.009894207 -0.001979274 0.000267263 + 13 H : 0.000115131 0.000463307 -0.001039704 + 14 C : 0.000141758 -0.000303684 -0.000034062 + 15 H : -0.000222272 0.000162415 0.000060363 + 16 C : -0.000229112 0.000327971 0.000012182 + 17 H : 0.000316462 -0.000177481 -0.000055607 + 18 H : -0.000053885 0.000067641 0.000016724 + 19 C : -0.000170397 -0.000967394 -0.000020826 + 20 H : -0.000074606 -0.000033634 0.000190720 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0410063554 +RMS gradient ... 0.0052938977 +MAX gradient ... 0.0183639099 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.913 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.763 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.768326164 Eh +Current gradient norm .... 0.041006355 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.895787466 +Lowest eigenvalues of augmented Hessian: + -0.006239938 0.012057857 0.021170227 0.022368942 0.023816793 +Length of the computed step .... 0.496192073 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.006240 + iter: 1 x= -0.013741 g= 20.823606 f(x)= 0.156207 + iter: 2 x= -0.019467 g= 9.087734 f(x)= 0.052033 + iter: 3 x= -0.021570 g= 5.472635 f(x)= 0.011511 + iter: 4 x= -0.021768 g= 4.632624 f(x)= 0.000916 + iter: 5 x= -0.021770 g= 4.562741 f(x)= 0.000007 + iter: 6 x= -0.021770 g= 4.562209 f(x)= 0.000000 + iter: 7 x= -0.021770 g= 4.562209 f(x)= 0.000000 +The output lambda is .... -0.021770 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0547084293 RMS(Int)= 0.6628730365 + Iter 1: RMS(Cart)= 0.0031031796 RMS(Int)= 0.0020960700 + Iter 2: RMS(Cart)= 0.0003274506 RMS(Int)= 0.0002699507 + Iter 3: RMS(Cart)= 0.0000504656 RMS(Int)= 0.0000360550 + Iter 4: RMS(Cart)= 0.0000056579 RMS(Int)= 0.0000051679 + Iter 5: RMS(Cart)= 0.0000009051 RMS(Int)= 0.0000006614 + Iter 6: RMS(Cart)= 0.0000001037 RMS(Int)= 0.0000000949 + Iter 7: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000123 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001415710 RMS(Int)= 0.0004310768 + Iter 1: RMS(Cart)= 0.0000769361 RMS(Int)= 0.0002342705 + Iter 2: RMS(Cart)= 0.0000418113 RMS(Int)= 0.0001273164 + Iter 3: RMS(Cart)= 0.0000227227 RMS(Int)= 0.0000691916 + Iter 4: RMS(Cart)= 0.0000123489 RMS(Int)= 0.0000376031 + Iter 5: RMS(Cart)= 0.0000067112 RMS(Int)= 0.0000204359 + Iter 6: RMS(Cart)= 0.0000036473 RMS(Int)= 0.0000111062 + Iter 7: RMS(Cart)= 0.0000019822 RMS(Int)= 0.0000060358 + Iter 8: RMS(Cart)= 0.0000010772 RMS(Int)= 0.0000032802 + Iter 9: RMS(Cart)= 0.0000005854 RMS(Int)= 0.0000017827 + Iter 10: RMS(Cart)= 0.0000003182 RMS(Int)= 0.0000009688 + Iter 11: RMS(Cart)= 0.0000001729 RMS(Int)= 0.0000005265 + Iter 12: RMS(Cart)= 0.0000000940 RMS(Int)= 0.0000002861 + Iter 13: RMS(Cart)= 0.0000000511 RMS(Int)= 0.0000001555 + Iter 14: RMS(Cart)= 0.0000000278 RMS(Int)= 0.0000000845 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0134328702 0.0000050000 NO + RMS gradient 0.0021129225 0.0001000000 NO + MAX gradient 0.0124943442 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1978412186 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0091 Max(Angles) 1.18 + Max(Dihed) 11.34 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3966 0.000575 -0.0004 1.3962 + 2. B(C 2,C 1) 1.3822 -0.000295 0.0001 1.3823 + 3. B(C 3,C 2) 1.3960 0.001724 -0.0018 1.3942 + 4. B(C 4,C 3) 1.3920 0.000365 -0.0004 1.3915 + 5. B(H 5,C 1) 1.0805 -0.000827 0.0009 1.0814 + 6. B(H 6,C 2) 1.0821 -0.000498 0.0005 1.0826 + 7. B(H 7,C 4) 1.0824 -0.000269 0.0003 1.0827 + 8. B(C 8,C 3) 1.5134 0.000541 -0.0007 1.5126 + 9. B(C 9,C 8) 1.3033 -0.012494 0.0066 1.3099 + 10. B(H 10,C 9) 1.0739 -0.007479 0.0091 1.0830 + 11. B(H 11,C 8) 1.0849 -0.001280 0.0013 1.0862 + 12. B(H 12,C 9) 1.0824 0.000333 -0.0007 1.0817 + 13. B(C 13,C 0) 1.4967 -0.000084 0.0000 1.4968 + 14. B(H 14,C 13) 1.0841 -0.000257 0.0002 1.0844 + 15. B(C 15,C 13) 1.3133 -0.000184 -0.0000 1.3133 + 16. B(H 16,C 15) 1.0800 -0.000342 0.0003 1.0804 + 17. B(H 17,C 15) 1.0810 -0.000082 0.0001 1.0811 + 18. B(C 18,C 0) 1.3936 -0.000638 0.0005 1.3941 + 19. B(C 18,C 4) 1.3849 0.000508 -0.0004 1.3845 + 20. B(H 19,C 18) 1.0825 -0.000080 0.0001 1.0826 + 21. A(C 13,C 0,C 18) 119.16 -0.000137 0.00 119.16 + 22. A(C 1,C 0,C 18) 117.95 0.000205 0.01 117.96 + 23. A(C 1,C 0,C 13) 122.88 -0.000073 -0.00 122.88 + 24. A(C 0,C 1,C 2) 120.90 0.000003 0.02 120.92 + 25. A(C 0,C 1,H 5) 120.03 0.000071 -0.02 120.01 + 26. A(C 2,C 1,H 5) 119.06 -0.000076 0.00 119.07 + 27. A(C 1,C 2,H 6) 119.43 -0.000435 0.08 119.52 + 28. A(C 1,C 2,C 3) 120.99 0.000044 -0.03 120.96 + 29. A(C 3,C 2,H 6) 119.57 0.000388 -0.05 119.52 + 30. A(C 2,C 3,C 8) 120.00 -0.000577 0.34 120.34 + 31. A(C 4,C 3,C 8) 121.26 0.000619 0.19 121.45 + 32. A(C 2,C 3,C 4) 118.09 -0.000669 0.23 118.32 + 33. A(C 3,C 4,H 7) 119.59 -0.000267 0.05 119.64 + 34. A(H 7,C 4,C 18) 119.61 0.000029 0.00 119.61 + 35. A(C 3,C 4,C 18) 120.80 0.000236 -0.05 120.75 + 36. A(C 3,C 8,C 9) 122.53 -0.004471 1.18 123.71 + 37. A(C 3,C 8,H 11) 116.89 0.002883 0.30 117.19 + 38. A(C 9,C 8,H 11) 119.27 -0.000082 0.65 119.92 + 39. A(H 10,C 9,H 12) 114.76 -0.002501 0.47 115.24 + 40. A(C 8,C 9,H 10) 123.44 0.003056 -0.53 122.91 + 41. A(C 8,C 9,H 12) 121.75 -0.000582 0.06 121.80 + 42. A(C 0,C 13,H 14) 114.11 -0.000128 0.02 114.13 + 43. A(C 0,C 13,C 15) 126.90 0.000023 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.99 0.000105 -0.02 118.97 + 45. A(C 13,C 15,H 16) 123.18 0.000158 -0.03 123.16 + 46. A(C 13,C 15,H 17) 121.27 -0.000046 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.55 -0.000112 0.02 115.57 + 48. A(C 0,C 18,C 4) 121.14 0.000040 0.01 121.15 + 49. A(C 0,C 18,H 19) 119.35 -0.000071 0.00 119.35 + 50. A(C 4,C 18,H 19) 119.51 0.000028 -0.01 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.93 0.000003 -0.01 -179.94 + 52. D(C 2,C 1,C 0,C 18) -0.71 -0.000434 0.44 -0.27 + 53. D(H 5,C 1,C 0,C 13) -0.69 -0.000237 0.19 -0.49 + 54. D(H 5,C 1,C 0,C 18) 178.54 -0.000674 0.65 179.18 + 55. D(C 3,C 2,C 1,H 5) 179.06 -0.000613 0.54 179.60 + 56. D(C 3,C 2,C 1,C 0) -1.69 -0.000850 0.75 -0.94 + 57. D(H 6,C 2,C 1,H 5) -0.29 -0.000362 0.34 0.05 + 58. D(H 6,C 2,C 1,C 0) 178.96 -0.000599 0.54 179.51 + 59. D(C 4,C 3,C 2,H 6) -176.65 0.001900 -1.79 -178.44 + 60. D(C 4,C 3,C 2,C 1) 4.00 0.002157 -2.00 2.01 + 61. D(C 8,C 3,C 2,H 6) -5.78 -0.002405 2.14 -3.64 + 62. D(C 8,C 3,C 2,C 1) 174.88 -0.002148 1.93 176.81 + 63. D(H 7,C 4,C 3,C 2) 176.61 -0.001973 1.84 178.46 + 64. D(H 7,C 4,C 3,C 8) 5.86 0.002505 -2.15 3.71 + 65. D(C 18,C 4,C 3,C 2) -4.00 -0.002253 2.10 -1.90 + 66. D(C 18,C 4,C 3,C 8) -174.75 0.002225 -1.90 -176.65 + 67. D(C 9,C 8,C 3,C 2) -65.45 0.005477 -0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 105.13 0.000908 4.05 109.17 + 69. D(H 11,C 8,C 3,C 2) 101.38 -0.002765 7.29 108.67 + 70. D(H 11,C 8,C 3,C 4) -88.04 -0.007333 11.34 -76.70 + 71. D(H 10,C 9,C 8,C 3) -8.05 -0.004361 4.04 -4.01 + 72. D(H 10,C 9,C 8,H 11) -174.58 0.003714 -3.48 -178.06 + 73. D(H 12,C 9,C 8,C 3) 174.78 -0.003594 3.36 178.14 + 74. D(H 12,C 9,C 8,H 11) 8.24 0.004482 -4.15 4.09 + 75. D(H 14,C 13,C 0,C 1) 178.94 -0.000183 0.16 179.10 + 76. D(H 14,C 13,C 0,C 18) -0.27 0.000256 -0.30 -0.57 + 77. D(C 15,C 13,C 0,C 1) -1.14 -0.000173 0.15 -0.99 + 78. D(C 15,C 13,C 0,C 18) 179.65 0.000266 -0.31 179.34 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000005 -0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.91 0.000015 -0.02 179.89 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000001 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.06 0.000009 -0.01 -0.07 + 83. D(C 4,C 18,C 0,C 1) 0.71 0.000343 -0.34 0.37 + 84. D(H 19,C 18,C 4,C 3) -178.97 0.000747 -0.70 -179.66 + 85. D(H 19,C 18,C 0,C 1) -178.63 0.000651 -0.61 -179.24 + 86. D(H 19,C 18,C 0,C 13) 0.62 0.000231 -0.17 0.45 + 87. D(C 0,C 18,C 4,C 3) 1.69 0.001056 -0.97 0.72 + 88. D(C 4,C 18,C 0,C 13) 179.96 -0.000077 0.10 180.06 + 89. D(C 0,C 18,C 4,H 7) -178.92 0.000775 -0.71 -179.63 + 90. D(H 19,C 18,C 4,H 7) 0.42 0.000466 -0.44 -0.02 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.437367 -1.345790 0.008995 + C -0.859720 -0.841940 0.122436 + C -1.084157 0.513189 0.277578 + C -0.021539 1.413456 0.344827 + C 1.271414 0.917046 0.208855 + H -1.706424 -1.513284 0.080529 + H -2.099695 0.880030 0.355214 + H 2.111908 1.599198 0.232267 + C -0.287355 2.899338 0.442224 + C -0.854682 3.593543 -0.512803 + H -1.120013 3.167164 -1.472374 + H -0.073490 3.374324 1.395334 + H -1.059967 4.650072 -0.404820 + C 0.730987 -2.803553 -0.161537 + H 1.786491 -3.035791 -0.250317 + C -0.142179 -3.783342 -0.209072 + H -1.208258 -3.629260 -0.126013 + H 0.172550 -4.809856 -0.335579 + C 1.496082 -0.439972 0.051321 + H 2.510679 -0.804571 -0.047064 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.826503 -2.543175 0.016998 + 1 C 6.0000 0 12.011 -1.624635 -1.591037 0.231371 + 2 C 6.0000 0 12.011 -2.048759 0.969786 0.524546 + 3 C 6.0000 0 12.011 -0.040702 2.671045 0.651628 + 4 C 6.0000 0 12.011 2.402624 1.732966 0.394678 + 5 H 1.0000 0 1.008 -3.224675 -2.859692 0.152177 + 6 H 1.0000 0 1.008 -3.967848 1.663015 0.671256 + 7 H 1.0000 0 1.008 3.990929 3.022047 0.438920 + 8 C 6.0000 0 12.011 -0.543023 5.478954 0.835683 + 9 C 6.0000 0 12.011 -1.615115 6.790813 -0.969058 + 10 H 1.0000 0 1.008 -2.116517 5.985072 -2.782384 + 11 H 1.0000 0 1.008 -0.138875 6.376547 2.636799 + 12 H 1.0000 0 1.008 -2.003048 8.787363 -0.765000 + 13 C 6.0000 0 12.011 1.381364 -5.297947 -0.305261 + 14 H 1.0000 0 1.008 3.375979 -5.736814 -0.473030 + 15 C 6.0000 0 12.011 -0.268679 -7.149481 -0.395088 + 16 H 1.0000 0 1.008 -2.283276 -6.858308 -0.238130 + 17 H 1.0000 0 1.008 0.326073 -9.089310 -0.634152 + 18 C 6.0000 0 12.011 2.827185 -0.831427 0.096983 + 19 H 1.0000 0 1.008 4.744495 -1.520420 -0.088938 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396125641162 0.00000000 0.00000000 + C 2 1 0 1.382322499763 120.91431390 0.00000000 + C 3 2 1 1.394331700410 120.97325137 359.05491501 + C 4 3 2 1.391631346537 118.23127972 2.01333966 + H 2 1 3 1.081372781457 120.01632397 179.44948181 + H 3 2 1 1.082551581520 119.50905466 179.50298310 + H 5 4 3 1.082732942685 119.62864067 178.45271620 + C 4 3 2 1.512609932794 120.22736011 176.80557101 + C 9 4 3 1.309908206176 123.35094871 294.54544978 + H 10 9 4 1.083040226012 122.91722610 355.97700296 + H 9 4 3 1.086170967581 116.83842859 108.72034100 + H 10 9 4 1.081690779473 121.80633397 178.12801066 + C 1 2 3 1.496784961747 122.88750772 180.05628261 + H 14 1 2 1.084392423551 114.13261990 179.10115497 + C 14 1 2 1.313264968991 126.89258854 359.00919000 + H 16 14 1 1.080353557443 123.15510767 0.00000000 + H 16 14 1 1.081105226121 121.27018596 180.02108317 + C 5 4 3 1.384482195568 120.76520948 358.09529066 + H 19 5 4 1.082598555914 119.50662942 180.34313631 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638295110342 0.00000000 0.00000000 + C 2 1 0 2.612210953309 120.91431390 0.00000000 + C 3 2 1 2.634905053619 120.97325137 359.05491501 + C 4 3 2 2.629802124335 118.23127972 2.01333966 + H 2 1 3 2.043498405630 120.01632397 179.44948181 + H 3 2 1 2.045726014915 119.50905466 179.50298310 + H 5 4 3 2.046068737849 119.62864067 178.45271620 + C 4 3 2 2.858418520429 120.22736011 176.80557101 + C 9 4 3 2.475367770249 123.35094871 294.54544978 + H 10 9 4 2.046649419182 122.91722610 355.97700296 + H 9 4 3 2.052565663344 116.83842859 108.72034100 + H 10 9 4 2.044099334791 121.80633397 178.12801066 + C 1 2 3 2.828513659073 122.88750772 180.05628261 + H 14 1 2 2.049204702211 114.13261990 179.10115497 + C 14 1 2 2.481711132665 126.89258854 359.00919000 + H 16 14 1 2.041572351375 123.15510767 0.00000000 + H 16 14 1 2.042992799320 121.27018596 180.02108317 + C 5 4 3 2.616292186913 120.76520948 358.09529066 + H 19 5 4 2.045814783657 119.50662942 180.34313631 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7670850628 0.000000000000 0.01018661 0.00038762 0.0262526 0.7000 + 1 -379.7678925648 -0.000807502033 0.01014851 0.00038207 0.0223412 0.7000 + ***Turning on DIIS*** + 2 -379.7686168132 -0.000724248401 0.02886539 0.00107961 0.0185001 0.0000 + 3 -379.7719713250 -0.003354511844 0.01470436 0.00054387 0.0076672 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77132698 0.0006443425 0.001997 0.001997 0.004611 0.000182 + *** Restarting incremental Fock matrix formation *** + 5 -379.77132952 -0.0000025344 0.000482 0.000589 0.001010 0.000057 + 6 -379.77133468 -0.0000051615 0.000230 0.000524 0.000898 0.000049 + 7 -379.77133609 -0.0000014137 0.000017 0.000024 0.000077 0.000003 + 8 -379.77133610 -0.0000000098 0.000010 0.000014 0.000044 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Total Energy : -379.77133610 Eh -10334.10343 eV + Last Energy change ... -2.9580e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.9398e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.771336104901 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000933498 0.000378675 -0.000101409 + 2 C : -0.000480886 0.000593287 0.000232381 + 3 C : -0.000352915 0.000005190 -0.002369888 + 4 C : -0.000002994 -0.002255409 0.009913938 + 5 C : -0.001138120 -0.000256958 -0.004756200 + 6 H : -0.000002590 0.000087757 -0.000139803 + 7 H : -0.000073081 -0.000215124 0.000091995 + 8 H : -0.000050179 0.000054625 0.000030972 + 9 C : 0.009262571 0.004685262 -0.004569220 + 10 C : -0.002676525 -0.003286959 0.003050436 + 11 H : -0.000246293 0.001213485 -0.001805069 + 12 H : -0.005407799 -0.000035850 0.001312778 + 13 H : 0.000457662 0.000028147 -0.000855428 + 14 C : -0.000133693 -0.000281735 0.000023181 + 15 H : -0.000020340 0.000053731 0.000043061 + 16 C : 0.000118293 0.000308616 -0.000002344 + 17 H : 0.000009105 -0.000063402 0.000007287 + 18 H : -0.000012278 0.000009511 -0.000006877 + 19 C : -0.000143884 -0.000990542 -0.000126100 + 20 H : -0.000039552 -0.000032309 0.000026307 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0181298317 +RMS gradient ... 0.0023405512 +MAX gradient ... 0.0099139383 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.756 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.771336105 Eh +Current gradient norm .... 0.018129832 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.926783427 +Lowest eigenvalues of augmented Hessian: + -0.002971919 0.012057943 0.017359285 0.021268884 0.024051262 +Length of the computed step .... 0.405268539 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.002972 + iter: 1 x= -0.006960 g= 18.614131 f(x)= 0.074243 + iter: 2 x= -0.008875 g= 10.086341 f(x)= 0.019309 + iter: 3 x= -0.009168 g= 7.818498 f(x)= 0.002294 + iter: 4 x= -0.009174 g= 7.533165 f(x)= 0.000042 + iter: 5 x= -0.009174 g= 7.527852 f(x)= 0.000000 + iter: 6 x= -0.009174 g= 7.527851 f(x)= 0.000000 +The output lambda is .... -0.009174 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0613475683 RMS(Int)= 1.6179497700 + Iter 1: RMS(Cart)= 0.0029817557 RMS(Int)= 0.0019930049 + Iter 2: RMS(Cart)= 0.0003048403 RMS(Int)= 0.0002121582 + Iter 3: RMS(Cart)= 0.0000380741 RMS(Int)= 0.0000287116 + Iter 4: RMS(Cart)= 0.0000042341 RMS(Int)= 0.0000034927 + Iter 5: RMS(Cart)= 0.0000005868 RMS(Int)= 0.0000004424 + Iter 6: RMS(Cart)= 0.0000000644 RMS(Int)= 0.0000000560 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000792431 RMS(Int)= 0.0002465643 + Iter 1: RMS(Cart)= 0.0000430752 RMS(Int)= 0.0001340271 + Iter 2: RMS(Cart)= 0.0000234148 RMS(Int)= 0.0000728540 + Iter 3: RMS(Cart)= 0.0000127277 RMS(Int)= 0.0000396016 + Iter 4: RMS(Cart)= 0.0000069185 RMS(Int)= 0.0000215265 + Iter 5: RMS(Cart)= 0.0000037607 RMS(Int)= 0.0000117012 + Iter 6: RMS(Cart)= 0.0000020442 RMS(Int)= 0.0000063605 + Iter 7: RMS(Cart)= 0.0000011112 RMS(Int)= 0.0000034574 + Iter 8: RMS(Cart)= 0.0000006040 RMS(Int)= 0.0000018794 + Iter 9: RMS(Cart)= 0.0000003283 RMS(Int)= 0.0000010216 + Iter 10: RMS(Cart)= 0.0000001785 RMS(Int)= 0.0000005553 + Iter 11: RMS(Cart)= 0.0000000970 RMS(Int)= 0.0000003018 + Iter 12: RMS(Cart)= 0.0000000527 RMS(Int)= 0.0000001641 + Iter 13: RMS(Cart)= 0.0000000287 RMS(Int)= 0.0000000892 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0030099411 0.0000050000 NO + RMS gradient 0.0009260527 0.0001000000 NO + MAX gradient 0.0046243256 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1952800571 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0049 Max(Angles) 0.79 + Max(Dihed) 11.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3961 0.000375 -0.0005 1.3956 + 2. B(C 2,C 1) 1.3823 -0.000528 0.0007 1.3831 + 3. B(C 3,C 2) 1.3943 0.000355 -0.0010 1.3933 + 4. B(C 4,C 3) 1.3916 -0.000051 -0.0001 1.3915 + 5. B(H 5,C 1) 1.0814 -0.000047 0.0001 1.0815 + 6. B(H 6,C 2) 1.0826 0.000002 -0.0000 1.0825 + 7. B(H 7,C 4) 1.0827 -0.000004 0.0000 1.0827 + 8. B(C 8,C 3) 1.5126 0.002129 -0.0049 1.5077 + 9. B(C 9,C 8) 1.3099 -0.000301 -0.0006 1.3094 + 10. B(H 10,C 9) 1.0830 0.001182 -0.0031 1.0800 + 11. B(H 11,C 8) 1.0862 0.000072 -0.0002 1.0859 + 12. B(H 12,C 9) 1.0817 -0.000145 0.0001 1.0818 + 13. B(C 13,C 0) 1.4968 -0.000041 0.0001 1.4968 + 14. B(H 14,C 13) 1.0844 -0.000035 0.0001 1.0845 + 15. B(C 15,C 13) 1.3133 -0.000266 0.0002 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000017 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000012 0.0000 1.0811 + 18. B(C 18,C 0) 1.3940 -0.000803 0.0013 1.3952 + 19. B(C 18,C 4) 1.3845 0.000508 -0.0008 1.3837 + 20. B(H 19,C 18) 1.0826 -0.000029 0.0001 1.0827 + 21. A(C 13,C 0,C 18) 119.17 0.000043 -0.02 119.14 + 22. A(C 1,C 0,C 18) 117.95 0.000001 0.03 117.97 + 23. A(C 1,C 0,C 13) 122.89 -0.000046 -0.00 122.89 + 24. A(C 0,C 1,C 2) 120.91 0.000145 -0.02 120.90 + 25. A(C 0,C 1,H 5) 120.02 -0.000020 -0.00 120.01 + 26. A(C 2,C 1,H 5) 119.07 -0.000126 0.03 119.09 + 27. A(C 1,C 2,H 6) 119.51 -0.000295 0.11 119.62 + 28. A(C 1,C 2,C 3) 120.97 0.000147 -0.07 120.90 + 29. A(C 3,C 2,H 6) 119.52 0.000147 -0.03 119.48 + 30. A(C 2,C 3,C 8) 120.23 -0.001456 0.61 120.84 + 31. A(C 4,C 3,C 8) 121.33 0.001779 -0.19 121.14 + 32. A(C 2,C 3,C 4) 118.23 -0.000523 0.26 118.49 + 33. A(C 3,C 4,H 7) 119.63 -0.000268 0.09 119.72 + 34. A(H 7,C 4,C 18) 119.61 -0.000106 0.04 119.65 + 35. A(C 3,C 4,C 18) 120.77 0.000373 -0.13 120.64 + 36. A(C 3,C 8,C 9) 123.35 -0.002040 0.79 124.14 + 37. A(C 3,C 8,H 11) 116.84 0.002177 -0.36 116.48 + 38. A(C 9,C 8,H 11) 119.56 -0.000450 0.41 119.97 + 39. A(H 10,C 9,H 12) 115.24 -0.001583 0.58 115.82 + 40. A(C 8,C 9,H 10) 122.92 0.001888 -0.63 122.29 + 41. A(C 8,C 9,H 12) 121.81 -0.000340 0.07 121.88 + 42. A(C 0,C 13,H 14) 114.13 -0.000038 0.02 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000030 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.97 0.000068 -0.02 118.95 + 45. A(C 13,C 15,H 16) 123.16 0.000076 -0.02 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000029 0.01 121.28 + 47. A(H 16,C 15,H 17) 115.57 -0.000047 0.02 115.59 + 48. A(C 0,C 18,C 4) 121.14 -0.000179 0.05 121.19 + 49. A(C 0,C 18,H 19) 119.35 0.000044 -0.01 119.34 + 50. A(C 4,C 18,H 19) 119.51 0.000133 -0.03 119.47 + 51. D(C 2,C 1,C 0,C 13) -179.94 -0.000013 0.01 -179.93 + 52. D(C 2,C 1,C 0,C 18) -0.27 -0.000217 0.43 0.16 + 53. D(H 5,C 1,C 0,C 13) -0.49 -0.000193 0.43 -0.06 + 54. D(H 5,C 1,C 0,C 18) 179.18 -0.000397 0.85 180.03 + 55. D(C 3,C 2,C 1,H 5) 179.60 -0.000252 0.43 180.03 + 56. D(C 3,C 2,C 1,C 0) -0.95 -0.000430 0.85 -0.10 + 57. D(H 6,C 2,C 1,H 5) 0.05 -0.000078 0.06 0.11 + 58. D(H 6,C 2,C 1,C 0) 179.50 -0.000256 0.48 179.98 + 59. D(C 4,C 3,C 2,H 6) -178.43 0.000914 -1.77 -180.21 + 60. D(C 4,C 3,C 2,C 1) 2.01 0.001090 -2.14 -0.12 + 61. D(C 8,C 3,C 2,H 6) -3.64 -0.001448 3.15 -0.49 + 62. D(C 8,C 3,C 2,C 1) 176.81 -0.001272 2.79 179.59 + 63. D(H 7,C 4,C 3,C 2) 178.45 -0.000982 1.86 180.31 + 64. D(H 7,C 4,C 3,C 8) 3.72 0.001585 -3.22 0.50 + 65. D(C 18,C 4,C 3,C 2) -1.90 -0.001139 2.21 0.30 + 66. D(C 18,C 4,C 3,C 8) -176.64 0.001427 -2.87 -179.51 + 67. D(C 9,C 8,C 3,C 2) -65.45 0.001717 -0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 109.17 -0.000848 5.13 114.31 + 69. D(H 11,C 8,C 3,C 2) 108.72 -0.001874 6.06 114.78 + 70. D(H 11,C 8,C 3,C 4) -76.65 -0.004439 11.19 -65.46 + 71. D(H 10,C 9,C 8,C 3) -4.02 -0.002367 4.61 0.59 + 72. D(H 10,C 9,C 8,H 11) -178.05 0.001176 -1.47 -179.52 + 73. D(H 12,C 9,C 8,C 3) 178.13 -0.001150 1.42 179.55 + 74. D(H 12,C 9,C 8,H 11) 4.10 0.002393 -4.66 -0.56 + 75. D(H 14,C 13,C 0,C 1) 179.10 -0.000082 0.16 179.26 + 76. D(H 14,C 13,C 0,C 18) -0.57 0.000125 -0.26 -0.83 + 77. D(C 15,C 13,C 0,C 1) -0.99 -0.000085 0.17 -0.82 + 78. D(C 15,C 13,C 0,C 18) 179.34 0.000122 -0.25 179.09 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000011 0.02 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.89 -0.000014 0.03 179.92 + 81. D(H 17,C 15,C 13,C 0) -179.98 -0.000006 0.01 -179.97 + 82. D(H 17,C 15,C 13,H 14) -0.07 -0.000009 0.02 -0.06 + 83. D(C 4,C 18,C 0,C 1) 0.38 0.000168 -0.36 0.01 + 84. D(H 19,C 18,C 4,C 3) -179.66 0.000351 -0.65 -180.31 + 85. D(H 19,C 18,C 0,C 1) -179.24 0.000347 -0.70 -179.94 + 86. D(H 19,C 18,C 0,C 13) 0.45 0.000150 -0.30 0.15 + 87. D(C 0,C 18,C 4,C 3) 0.73 0.000530 -0.99 -0.26 + 88. D(C 4,C 18,C 0,C 13) -179.94 -0.000028 0.04 -179.90 + 89. D(C 0,C 18,C 4,H 7) -179.62 0.000372 -0.64 -180.27 + 90. D(H 19,C 18,C 4,H 7) -0.01 0.000193 -0.30 -0.32 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.436868 -1.349959 0.005491 + C -0.861723 -0.846723 0.093378 + C -1.089573 0.510630 0.229463 + C -0.029115 1.412874 0.284551 + C 1.267870 0.915091 0.202196 + H -1.706793 -1.520405 0.053363 + H -2.105588 0.878300 0.295683 + H 2.108026 1.596558 0.247807 + C -0.284596 2.892103 0.424959 + C -0.877757 3.621347 -0.486498 + H -1.239901 3.203257 -1.414026 + H 0.057413 3.353714 1.346477 + H -1.049945 4.680350 -0.347933 + C 0.734866 -2.809216 -0.143882 + H 1.792016 -3.041515 -0.211175 + C -0.136438 -3.790655 -0.196671 + H -1.203981 -3.636477 -0.134893 + H 0.181452 -4.818165 -0.306190 + C 1.495073 -0.442639 0.062551 + H 2.511826 -0.808471 -0.004648 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.825562 -2.551053 0.010376 + 1 C 6.0000 0 12.011 -1.628421 -1.600075 0.176459 + 2 C 6.0000 0 12.011 -2.058994 0.964951 0.433622 + 3 C 6.0000 0 12.011 -0.055020 2.669946 0.537724 + 4 C 6.0000 0 12.011 2.395928 1.729272 0.382094 + 5 H 1.0000 0 1.008 -3.225372 -2.873149 0.100842 + 6 H 1.0000 0 1.008 -3.978984 1.659747 0.558759 + 7 H 1.0000 0 1.008 3.983591 3.017057 0.468287 + 8 C 6.0000 0 12.011 -0.537809 5.465282 0.803055 + 9 C 6.0000 0 12.011 -1.658721 6.843354 -0.919347 + 10 H 1.0000 0 1.008 -2.343074 6.053279 -2.672123 + 11 H 1.0000 0 1.008 0.108496 6.337601 2.544472 + 12 H 1.0000 0 1.008 -1.984109 8.844579 -0.657499 + 13 C 6.0000 0 12.011 1.388695 -5.308648 -0.271898 + 14 H 1.0000 0 1.008 3.386419 -5.747630 -0.399063 + 15 C 6.0000 0 12.011 -0.257831 -7.163299 -0.371654 + 16 H 1.0000 0 1.008 -2.275195 -6.871945 -0.254910 + 17 H 1.0000 0 1.008 0.342895 -9.105012 -0.578615 + 18 C 6.0000 0 12.011 2.825279 -0.836467 0.118204 + 19 H 1.0000 0 1.008 4.746664 -1.527789 -0.008784 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395460467465 0.00000000 0.00000000 + C 2 1 0 1.383055802513 120.89231950 0.00000000 + C 3 2 1 1.393430812863 120.92922006 359.90469273 + C 4 3 2 1.391668717017 118.38025415 359.86202314 + H 2 1 3 1.081476393506 120.01247884 179.87728080 + H 3 2 1 1.082521434596 119.60197228 179.99607280 + H 5 4 3 1.082745442621 119.70534224 180.30831929 + C 4 3 2 1.507680951019 120.66382723 179.64366537 + C 9 4 3 1.309346807644 123.94382642 294.54545974 + H 10 9 4 1.079933780250 122.28771882 0.63203959 + H 9 4 3 1.085933581856 116.27755488 114.73221096 + H 10 9 4 1.081820460090 121.88046199 179.59060290 + C 1 2 3 1.496844890498 122.89603155 180.06516198 + H 14 1 2 1.084461898324 114.14767855 179.26258070 + C 14 1 2 1.313461073597 126.89838507 359.18186155 + H 16 14 1 1.080386740412 123.13053393 0.00000000 + H 16 14 1 1.081122721472 121.27719003 180.02874868 + C 5 4 3 1.383674367820 120.66279245 0.30727998 + H 19 5 4 1.082652007016 119.47473683 179.69507344 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637038114222 0.00000000 0.00000000 + C 2 1 0 2.613596694679 120.89231950 0.00000000 + C 3 2 1 2.633202622879 120.92922006 359.90469273 + C 4 3 2 2.629872744308 118.38025415 359.86202314 + H 2 1 3 2.043694204028 120.01247884 179.87728080 + H 3 2 1 2.045669045485 119.60197228 179.99607280 + H 5 4 3 2.046092359306 119.70534224 180.30831929 + C 4 3 2 2.849104094755 120.66382723 179.64366537 + C 9 4 3 2.474306880771 123.94382642 294.54545974 + H 10 9 4 2.040779087443 122.28771882 0.63203959 + H 9 4 3 2.052117069336 116.27755488 114.73221096 + H 10 9 4 2.044344395643 121.88046199 179.59060290 + C 1 2 3 2.828626908000 122.89603155 180.06516198 + H 14 1 2 2.049335990505 114.14767855 179.26258070 + C 14 1 2 2.482081716664 126.89838507 359.18186155 + H 16 14 1 2.041635058099 123.13053393 0.00000000 + H 16 14 1 2.043025860742 121.27719003 180.02874868 + C 5 4 3 2.614765613707 120.66279245 0.30727998 + H 19 5 4 2.045915791600 119.47473683 179.69507344 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.685e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7677316680 0.000000000000 0.00961609 0.00042801 0.0275537 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.76871419 -0.0009825178 0.003262 0.003262 0.031841 0.001394 + *** Restarting incremental Fock matrix formation *** + 2 -379.77212553 -0.0034113486 0.004207 0.005139 0.014602 0.000611 + 3 -379.77268481 -0.0005592777 0.001929 0.004029 0.009964 0.000420 + 4 -379.77280222 -0.0001174109 0.000275 0.000285 0.000759 0.000039 + 5 -379.77280386 -0.0000016329 0.000119 0.000145 0.000598 0.000027 + 6 -379.77280418 -0.0000003240 0.000025 0.000041 0.000069 0.000005 + 7 -379.77280419 -0.0000000121 0.000011 0.000010 0.000024 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77280420 Eh -10334.14338 eV + Last Energy change ... -3.0627e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4945e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.772804195006 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000324757 0.000132801 -0.000081357 + 2 C : -0.000147769 0.000281007 0.000148349 + 3 C : -0.000301504 0.000030160 0.001279960 + 4 C : 0.001684303 0.000229692 -0.000390128 + 5 C : -0.001018914 0.000281448 -0.001736397 + 6 H : -0.000029494 -0.000019646 -0.000117710 + 7 H : -0.000008348 -0.000063150 0.000176856 + 8 H : 0.000100287 -0.000019376 0.000154529 + 9 C : -0.000747059 0.000090859 -0.000191074 + 10 C : 0.002960032 -0.001700041 -0.001782740 + 11 H : 0.000009595 0.000705954 0.001630984 + 12 H : -0.002103872 0.000341160 0.000592349 + 13 H : -0.000567072 0.000133606 0.000249605 + 14 C : -0.000058658 -0.000064103 -0.000015240 + 15 H : 0.000025009 0.000000203 0.000008159 + 16 C : -0.000003496 0.000003375 0.000009463 + 17 H : -0.000011510 -0.000003948 0.000011447 + 18 H : -0.000001962 -0.000016192 -0.000003777 + 19 C : -0.000120588 -0.000423755 0.000098562 + 20 H : 0.000016264 0.000079949 -0.000041840 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0057749355 +RMS gradient ... 0.0007455410 +MAX gradient ... 0.0029600319 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.909 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.759 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.772804195 Eh +Current gradient norm .... 0.005774935 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.984565582 +Lowest eigenvalues of augmented Hessian: + -0.000520637 0.012055792 0.015236458 0.021251190 0.023927904 +Length of the computed step .... 0.177759656 +The final length of the internal step .... 0.177759656 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0187375130 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0347802840 RMS(Int)= 1.6149091188 + Iter 1: RMS(Cart)= 0.0011846451 RMS(Int)= 0.0007423888 + Iter 2: RMS(Cart)= 0.0000710946 RMS(Int)= 0.0000509013 + Iter 3: RMS(Cart)= 0.0000062889 RMS(Int)= 0.0000044019 + Iter 4: RMS(Cart)= 0.0000004095 RMS(Int)= 0.0000003237 + Iter 5: RMS(Cart)= 0.0000000374 RMS(Int)= 0.0000000268 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000681692 RMS(Int)= 0.0002189799 + Iter 1: RMS(Cart)= 0.0000372980 RMS(Int)= 0.0001198119 + Iter 2: RMS(Cart)= 0.0000204071 RMS(Int)= 0.0000655533 + Iter 3: RMS(Cart)= 0.0000111654 RMS(Int)= 0.0000358665 + Iter 4: RMS(Cart)= 0.0000061090 RMS(Int)= 0.0000196238 + Iter 5: RMS(Cart)= 0.0000033424 RMS(Int)= 0.0000107369 + Iter 6: RMS(Cart)= 0.0000018288 RMS(Int)= 0.0000058745 + Iter 7: RMS(Cart)= 0.0000010006 RMS(Int)= 0.0000032141 + Iter 8: RMS(Cart)= 0.0000005475 RMS(Int)= 0.0000017586 + Iter 9: RMS(Cart)= 0.0000002995 RMS(Int)= 0.0000009622 + Iter 10: RMS(Cart)= 0.0000001639 RMS(Int)= 0.0000005264 + Iter 11: RMS(Cart)= 0.0000000897 RMS(Int)= 0.0000002880 + Iter 12: RMS(Cart)= 0.0000000491 RMS(Int)= 0.0000001576 + Iter 13: RMS(Cart)= 0.0000000268 RMS(Int)= 0.0000000862 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0014680901 0.0000050000 NO + RMS gradient 0.0004675781 0.0001000000 NO + MAX gradient 0.0016773565 0.0003000000 NO + RMS step 0.0187375130 0.0020000000 NO + MAX step 0.1142431658 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0024 Max(Angles) 0.46 + Max(Dihed) 6.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3955 0.000116 -0.0004 1.3951 + 2. B(C 2,C 1) 1.3831 -0.000228 0.0005 1.3836 + 3. B(C 3,C 2) 1.3934 0.000110 -0.0004 1.3930 + 4. B(C 4,C 3) 1.3917 -0.000709 0.0009 1.3926 + 5. B(H 5,C 1) 1.0815 0.000040 -0.0001 1.0814 + 6. B(H 6,C 2) 1.0825 -0.000003 -0.0000 1.0825 + 7. B(H 7,C 4) 1.0827 0.000072 -0.0002 1.0826 + 8. B(C 8,C 3) 1.5077 -0.000298 -0.0011 1.5066 + 9. B(C 9,C 8) 1.3093 -0.001636 0.0013 1.3106 + 10. B(H 10,C 9) 1.0799 -0.001677 0.0024 1.0823 + 11. B(H 11,C 8) 1.0859 -0.000015 -0.0001 1.0858 + 12. B(H 12,C 9) 1.0818 0.000253 -0.0005 1.0813 + 13. B(C 13,C 0) 1.4968 0.000068 -0.0001 1.4967 + 14. B(H 14,C 13) 1.0845 0.000024 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000023 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000011 -0.0000 1.0803 + 17. B(H 17,C 15) 1.0811 0.000015 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3951 -0.000185 0.0006 1.3957 + 19. B(C 18,C 4) 1.3837 0.000255 -0.0006 1.3831 + 20. B(H 19,C 18) 1.0827 -0.000009 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.15 0.000130 -0.03 119.12 + 22. A(C 1,C 0,C 18) 117.95 -0.000075 0.02 117.97 + 23. A(C 1,C 0,C 13) 122.90 -0.000055 0.01 122.91 + 24. A(C 0,C 1,C 2) 120.89 -0.000017 -0.01 120.89 + 25. A(C 0,C 1,H 5) 120.01 0.000000 0.00 120.01 + 26. A(C 2,C 1,H 5) 119.10 0.000016 0.01 119.10 + 27. A(C 1,C 2,H 6) 119.60 -0.000050 0.04 119.65 + 28. A(C 1,C 2,C 3) 120.93 0.000001 -0.02 120.91 + 29. A(C 3,C 2,H 6) 119.47 0.000048 -0.02 119.45 + 30. A(C 2,C 3,C 8) 120.66 -0.001236 0.42 121.08 + 31. A(C 4,C 3,C 8) 120.96 0.001169 -0.35 120.60 + 32. A(C 2,C 3,C 4) 118.38 0.000066 0.04 118.42 + 33. A(C 3,C 4,H 7) 119.71 0.000048 0.02 119.72 + 34. A(H 7,C 4,C 18) 119.63 -0.000082 0.03 119.66 + 35. A(C 3,C 4,C 18) 120.66 0.000034 -0.05 120.62 + 36. A(C 3,C 8,C 9) 123.94 -0.001024 0.42 124.37 + 37. A(C 3,C 8,H 11) 116.28 0.001374 -0.46 115.82 + 38. A(C 9,C 8,H 11) 119.78 -0.000349 0.22 120.00 + 39. A(H 10,C 9,H 12) 115.82 -0.000144 0.21 116.04 + 40. A(C 8,C 9,H 10) 122.29 0.000217 -0.25 122.04 + 41. A(C 8,C 9,H 12) 121.88 -0.000087 0.04 121.92 + 42. A(C 0,C 13,H 14) 114.15 -0.000005 0.01 114.15 + 43. A(C 0,C 13,C 15) 126.90 -0.000004 0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 0.000008 -0.01 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000002 -0.01 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000006 0.00 121.28 + 47. A(H 16,C 15,H 17) 115.59 -0.000008 0.01 115.60 + 48. A(C 0,C 18,C 4) 121.18 -0.000009 0.01 121.19 + 49. A(C 0,C 18,H 19) 119.34 0.000083 -0.02 119.32 + 50. A(C 4,C 18,H 19) 119.47 -0.000074 0.01 119.48 + 51. D(C 2,C 1,C 0,C 13) -179.93 -0.000002 -0.00 -179.94 + 52. D(C 2,C 1,C 0,C 18) 0.16 0.000017 0.13 0.29 + 53. D(H 5,C 1,C 0,C 13) -0.06 -0.000043 0.31 0.25 + 54. D(H 5,C 1,C 0,C 18) -179.96 -0.000025 0.45 -179.52 + 55. D(C 3,C 2,C 1,H 5) -179.97 0.000053 0.10 -179.87 + 56. D(C 3,C 2,C 1,C 0) -0.10 0.000012 0.41 0.32 + 57. D(H 6,C 2,C 1,H 5) 0.12 0.000086 -0.19 -0.07 + 58. D(H 6,C 2,C 1,C 0) 180.00 0.000045 0.12 180.12 + 59. D(C 4,C 3,C 2,H 6) 179.77 -0.000049 -0.73 179.04 + 60. D(C 4,C 3,C 2,C 1) -0.14 -0.000016 -1.02 -1.16 + 61. D(C 8,C 3,C 2,H 6) -0.45 -0.000143 2.03 1.58 + 62. D(C 8,C 3,C 2,C 1) 179.64 -0.000110 1.74 181.38 + 63. D(H 7,C 4,C 3,C 2) -179.69 0.000050 0.76 -178.94 + 64. D(H 7,C 4,C 3,C 8) 0.53 0.000149 -2.07 -1.54 + 65. D(C 18,C 4,C 3,C 2) 0.31 -0.000009 1.09 1.40 + 66. D(C 18,C 4,C 3,C 8) -179.47 0.000091 -1.73 -181.21 + 67. D(C 9,C 8,C 3,C 2) -65.45 -0.001524 0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 114.32 -0.001622 2.86 117.18 + 69. D(H 11,C 8,C 3,C 2) 114.73 -0.001732 3.69 118.42 + 70. D(H 11,C 8,C 3,C 4) -65.49 -0.001831 6.55 -58.95 + 71. D(H 10,C 9,C 8,C 3) 0.63 0.000373 0.78 1.41 + 72. D(H 10,C 9,C 8,H 11) -179.56 0.000591 -2.97 -182.53 + 73. D(H 12,C 9,C 8,C 3) 179.59 -0.000612 3.04 182.63 + 74. D(H 12,C 9,C 8,H 11) -0.60 -0.000394 -0.70 -1.30 + 75. D(H 14,C 13,C 0,C 1) 179.26 0.000005 0.14 179.40 + 76. D(H 14,C 13,C 0,C 18) -0.83 -0.000013 0.00 -0.83 + 77. D(C 15,C 13,C 0,C 1) -0.82 -0.000007 0.18 -0.64 + 78. D(C 15,C 13,C 0,C 18) 179.09 -0.000025 0.04 179.13 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000003 0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.92 -0.000016 0.04 179.96 + 81. D(H 17,C 15,C 13,C 0) -179.97 0.000004 -0.01 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.06 -0.000008 0.03 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.01 -0.000042 -0.06 -0.04 + 84. D(H 19,C 18,C 4,C 3) 179.70 -0.000005 -0.27 179.42 + 85. D(H 19,C 18,C 0,C 1) -179.93 0.000001 -0.35 -180.28 + 86. D(H 19,C 18,C 0,C 13) 0.16 0.000019 -0.22 -0.06 + 87. D(C 0,C 18,C 4,C 3) -0.25 0.000039 -0.57 -0.82 + 88. D(C 4,C 18,C 0,C 13) -179.90 -0.000025 0.08 -179.82 + 89. D(C 0,C 18,C 4,H 7) 179.75 -0.000020 -0.23 179.52 + 90. D(H 19,C 18,C 4,H 7) -0.31 -0.000063 0.06 -0.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.435167 -1.352838 0.004239 + C -0.864902 -0.852468 0.078947 + C -1.097075 0.505700 0.204370 + C -0.039566 1.411245 0.252734 + C 1.260373 0.914836 0.196510 + H -1.707766 -1.528921 0.042219 + H -2.114099 0.871781 0.262737 + H 2.098440 1.598055 0.249753 + C -0.288719 2.887550 0.421182 + C -0.898473 3.638612 -0.462996 + H -1.292965 3.233658 -1.385899 + H 0.130351 3.337039 1.316314 + H -1.019884 4.703792 -0.321857 + C 0.738341 -2.812102 -0.133042 + H 1.796631 -3.042144 -0.188350 + C -0.129880 -3.796132 -0.189070 + H -1.198350 -3.644212 -0.139619 + H 0.191734 -4.823416 -0.289114 + C 1.491284 -0.442610 0.066137 + H 2.509358 -0.807424 0.014807 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.822347 -2.556494 0.008011 + 1 C 6.0000 0 12.011 -1.634428 -1.610931 0.149189 + 2 C 6.0000 0 12.011 -2.073172 0.955635 0.386202 + 3 C 6.0000 0 12.011 -0.074770 2.666867 0.477598 + 4 C 6.0000 0 12.011 2.381759 1.728789 0.371350 + 5 H 1.0000 0 1.008 -3.227209 -2.889242 0.079783 + 6 H 1.0000 0 1.008 -3.995069 1.647427 0.496501 + 7 H 1.0000 0 1.008 3.965477 3.019886 0.471964 + 8 C 6.0000 0 12.011 -0.545599 5.456680 0.795919 + 9 C 6.0000 0 12.011 -1.697867 6.875979 -0.874936 + 10 H 1.0000 0 1.008 -2.443350 6.110729 -2.618970 + 11 H 1.0000 0 1.008 0.246328 6.306089 2.487472 + 12 H 1.0000 0 1.008 -1.927302 8.888878 -0.608222 + 13 C 6.0000 0 12.011 1.395263 -5.314103 -0.251414 + 14 H 1.0000 0 1.008 3.395141 -5.748819 -0.355929 + 15 C 6.0000 0 12.011 -0.245438 -7.173650 -0.357291 + 16 H 1.0000 0 1.008 -2.264554 -6.886562 -0.263842 + 17 H 1.0000 0 1.008 0.362324 -9.114935 -0.546346 + 18 C 6.0000 0 12.011 2.818118 -0.836412 0.124980 + 19 H 1.0000 0 1.008 4.742000 -1.525810 0.027981 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395038490005 0.00000000 0.00000000 + C 2 1 0 1.383566644733 120.88606913 0.00000000 + C 3 2 1 1.393081369645 120.92126234 0.32516445 + C 4 3 2 1.392632394274 118.39064317 358.83766814 + H 2 1 3 1.081367667372 120.01252766 180.19786615 + H 3 2 1 1.082478379161 119.63861185 180.13120986 + H 5 4 3 1.082580610034 119.71377512 181.05676939 + C 4 3 2 1.506628106835 121.01708621 181.42341173 + C 9 4 3 1.310597107598 124.26663844 294.54545957 + H 10 9 4 1.082294210130 122.03547256 1.43792210 + H 9 4 3 1.085780390009 115.72114635 118.38710625 + H 10 9 4 1.081327585364 121.91711200 182.66261941 + C 1 2 3 1.496733849710 122.91394313 180.05734231 + H 14 1 2 1.084414739156 114.15326940 179.40498977 + C 14 1 2 1.313492629715 126.90121566 359.36108617 + H 16 14 1 1.080348692808 123.12260150 0.00000000 + H 16 14 1 1.081090284541 121.27788300 180.01755983 + C 5 4 3 1.383103794954 120.62963527 1.40042103 + H 19 5 4 1.082681385341 119.48273754 179.42087648 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636240692388 0.00000000 0.00000000 + C 2 1 0 2.614562046574 120.88606913 0.00000000 + C 3 2 1 2.632542270897 120.92126234 0.32516445 + C 4 3 2 2.631693830404 118.39064317 358.83766814 + H 2 1 3 2.043488741410 120.01252766 180.19786615 + H 3 2 1 2.045587682506 119.63861185 180.13120986 + H 5 4 3 2.045780870859 119.71377512 181.05676939 + C 4 3 2 2.847114507587 121.01708621 181.42341173 + C 9 4 3 2.476669605269 124.26663844 294.54545957 + H 10 9 4 2.045239653475 122.03547256 1.43792210 + H 9 4 3 2.051827578699 115.72114635 118.38710625 + H 10 9 4 2.043412997392 121.91711200 182.66261941 + C 1 2 3 2.828417071321 122.91394313 180.05734231 + H 14 1 2 2.049246872593 114.15326940 179.40498977 + C 14 1 2 2.482141349086 126.90121566 359.36108617 + H 16 14 1 2.041563158547 123.12260150 0.00000000 + H 16 14 1 2.042964563825 121.27788300 180.01755983 + C 5 4 3 2.613687387251 120.62963527 1.40042103 + H 19 5 4 2.045971308590 119.48273754 179.42087648 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7713363588 0.000000000000 0.00568693 0.00024854 0.0176926 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77166053 -0.0003241737 0.001850 0.001850 0.018812 0.000808 + *** Restarting incremental Fock matrix formation *** + 2 -379.77278170 -0.0011211638 0.002369 0.002897 0.008579 0.000351 + 3 -379.77296138 -0.0001796851 0.001074 0.002227 0.005771 0.000236 + 4 -379.77299795 -0.0000365664 0.000133 0.000157 0.000412 0.000021 + 5 -379.77299840 -0.0000004571 0.000058 0.000080 0.000355 0.000014 + 6 -379.77299849 -0.0000000864 0.000016 0.000021 0.000058 0.000003 + 7 -379.77299850 -0.0000000054 0.000005 0.000006 0.000011 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77299850 Eh -10334.14867 eV + Last Energy change ... -6.5961e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.2733e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.772998497448 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000163094 0.000061205 0.000040658 + 2 C : -0.000122259 -0.000012431 0.000015914 + 3 C : -0.000306521 -0.000190597 0.003295314 + 4 C : 0.002470380 0.001197898 -0.006323095 + 5 C : -0.000279150 0.000371800 0.000163173 + 6 H : 0.000074891 0.000012413 0.000011152 + 7 H : 0.000070413 0.000029991 -0.000015374 + 8 H : 0.000032618 -0.000113190 -0.000041272 + 9 C : -0.004787006 -0.001900469 0.004528301 + 10 C : 0.000671593 0.000926623 -0.000196636 + 11 H : 0.000855270 -0.000339630 -0.000806264 + 12 H : 0.000252113 0.000180955 -0.000310069 + 13 H : 0.001050584 0.000019835 -0.000366323 + 14 C : 0.000016231 0.000037237 -0.000034053 + 15 H : -0.000019615 -0.000002956 -0.000023522 + 16 C : -0.000038461 -0.000064468 0.000028216 + 17 H : 0.000025849 0.000009642 -0.000002334 + 18 H : -0.000002873 0.000009473 0.000000188 + 19 C : -0.000162725 -0.000305956 0.000033021 + 20 H : 0.000035573 0.000072625 0.000003005 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0105011347 +RMS gradient ... 0.0013556907 +MAX gradient ... 0.0063230948 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.756 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.772998497 Eh +Current gradient norm .... 0.010501135 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998999399 +Lowest eigenvalues of augmented Hessian: + -0.000089792 0.012012438 0.014154198 0.021252565 0.023874903 +Length of the computed step .... 0.044768390 +The final length of the internal step .... 0.044768390 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0047190026 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0054577170 RMS(Int)= 0.0047206095 + Iter 1: RMS(Cart)= 0.0000732344 RMS(Int)= 0.0000594342 + Iter 2: RMS(Cart)= 0.0000004143 RMS(Int)= 0.0000003463 + Iter 3: RMS(Cart)= 0.0000000112 RMS(Int)= 0.0000000088 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000089518 RMS(Int)= 0.0000292586 + Iter 1: RMS(Cart)= 0.0000049254 RMS(Int)= 0.0000160983 + Iter 2: RMS(Cart)= 0.0000027100 RMS(Int)= 0.0000088574 + Iter 3: RMS(Cart)= 0.0000014911 RMS(Int)= 0.0000048734 + Iter 4: RMS(Cart)= 0.0000008204 RMS(Int)= 0.0000026814 + Iter 5: RMS(Cart)= 0.0000004514 RMS(Int)= 0.0000014753 + Iter 6: RMS(Cart)= 0.0000002484 RMS(Int)= 0.0000008117 + Iter 7: RMS(Cart)= 0.0000001366 RMS(Int)= 0.0000004466 + Iter 8: RMS(Cart)= 0.0000000752 RMS(Int)= 0.0000002457 + Iter 9: RMS(Cart)= 0.0000000414 RMS(Int)= 0.0000001352 + Iter 10: RMS(Cart)= 0.0000000228 RMS(Int)= 0.0000000744 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001943024 0.0000050000 NO + RMS gradient 0.0002578445 0.0001000000 NO + MAX gradient 0.0010706692 0.0003000000 NO + RMS step 0.0047190026 0.0020000000 NO + MAX step 0.0240190107 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.11 + Max(Dihed) 1.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3950 0.000064 -0.0001 1.3950 + 2. B(C 2,C 1) 1.3836 0.000000 -0.0000 1.3836 + 3. B(C 3,C 2) 1.3931 0.000152 -0.0002 1.3929 + 4. B(C 4,C 3) 1.3926 -0.000312 0.0003 1.3929 + 5. B(H 5,C 1) 1.0814 -0.000067 0.0001 1.0814 + 6. B(H 6,C 2) 1.0825 -0.000057 0.0001 1.0825 + 7. B(H 7,C 4) 1.0826 -0.000048 0.0000 1.0826 + 8. B(C 8,C 3) 1.5066 -0.000448 0.0007 1.5073 + 9. B(C 9,C 8) 1.3106 0.000072 -0.0001 1.3105 + 10. B(H 10,C 9) 1.0823 0.000503 -0.0001 1.0822 + 11. B(H 11,C 8) 1.0858 -0.000083 0.0001 1.0859 + 12. B(H 12,C 9) 1.0813 -0.000146 0.0000 1.0814 + 13. B(C 13,C 0) 1.4967 0.000010 -0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000017 0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000043 -0.0001 1.3134 + 16. B(H 16,C 15) 1.0803 -0.000024 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000010 0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000090 0.0000 1.3956 + 19. B(C 18,C 4) 1.3831 0.000168 -0.0001 1.3830 + 20. B(H 19,C 18) 1.0827 0.000009 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.12 0.000029 -0.00 119.12 + 22. A(C 1,C 0,C 18) 117.96 0.000005 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.91 -0.000034 0.01 122.92 + 24. A(C 0,C 1,C 2) 120.89 -0.000042 0.01 120.89 + 25. A(C 0,C 1,H 5) 120.01 -0.000017 0.00 120.01 + 26. A(C 2,C 1,H 5) 119.10 0.000058 -0.01 119.09 + 27. A(C 1,C 2,H 6) 119.64 0.000086 -0.01 119.63 + 28. A(C 1,C 2,C 3) 120.92 -0.000068 0.01 120.93 + 29. A(C 3,C 2,H 6) 119.44 -0.000019 0.00 119.44 + 30. A(C 2,C 3,C 8) 121.02 -0.000732 0.11 121.12 + 31. A(C 4,C 3,C 8) 120.54 0.000546 -0.07 120.47 + 32. A(C 2,C 3,C 4) 118.39 0.000137 -0.02 118.37 + 33. A(C 3,C 4,H 7) 119.71 0.000164 -0.03 119.69 + 34. A(H 7,C 4,C 18) 119.66 -0.000061 0.01 119.66 + 35. A(C 3,C 4,C 18) 120.63 -0.000103 0.02 120.65 + 36. A(C 3,C 8,C 9) 124.27 -0.000508 0.07 124.34 + 37. A(C 3,C 8,H 11) 115.72 0.000429 -0.09 115.64 + 38. A(C 9,C 8,H 11) 119.90 -0.000043 -0.02 119.88 + 39. A(H 10,C 9,H 12) 116.04 0.000366 -0.05 115.99 + 40. A(C 8,C 9,H 10) 122.04 -0.000395 0.05 122.09 + 41. A(C 8,C 9,H 12) 121.92 -0.000003 0.01 121.92 + 42. A(C 0,C 13,H 14) 114.15 0.000008 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000003 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000011 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000018 0.00 123.12 + 46. A(C 13,C 15,H 17) 121.28 0.000009 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000009 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 0.000060 -0.01 121.19 + 49. A(C 0,C 18,H 19) 119.32 0.000052 -0.01 119.31 + 50. A(C 4,C 18,H 19) 119.48 -0.000112 0.02 119.50 + 51. D(C 2,C 1,C 0,C 13) -179.94 0.000004 -0.03 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.29 0.000103 -0.00 0.29 + 53. D(H 5,C 1,C 0,C 13) 0.26 0.000075 -0.02 0.24 + 54. D(H 5,C 1,C 0,C 18) -179.51 0.000173 0.01 -179.50 + 55. D(C 3,C 2,C 1,H 5) -179.87 0.000145 0.02 -179.85 + 56. D(C 3,C 2,C 1,C 0) 0.33 0.000215 0.04 0.36 + 57. D(H 6,C 2,C 1,H 5) -0.06 0.000084 -0.02 -0.09 + 58. D(H 6,C 2,C 1,C 0) -179.87 0.000155 -0.01 -179.88 + 59. D(C 4,C 3,C 2,H 6) 179.03 -0.000476 -0.03 179.00 + 60. D(C 4,C 3,C 2,C 1) -1.16 -0.000537 -0.07 -1.24 + 61. D(C 8,C 3,C 2,H 6) 1.62 0.000745 0.00 1.62 + 62. D(C 8,C 3,C 2,C 1) -178.58 0.000685 -0.05 -178.62 + 63. D(H 7,C 4,C 3,C 2) -178.94 0.000472 0.05 -178.90 + 64. D(H 7,C 4,C 3,C 8) -1.52 -0.000778 -0.01 -1.52 + 65. D(C 18,C 4,C 3,C 2) 1.40 0.000544 0.07 1.47 + 66. D(C 18,C 4,C 3,C 8) 178.83 -0.000706 0.02 178.85 + 67. D(C 9,C 8,C 3,C 2) -65.45 -0.003497 0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 117.19 -0.002238 0.04 117.22 + 69. D(H 11,C 8,C 3,C 2) 118.39 -0.001376 -0.16 118.23 + 70. D(H 11,C 8,C 3,C 4) -58.97 -0.000118 -0.12 -59.09 + 71. D(H 10,C 9,C 8,C 3) 1.44 0.000180 1.15 2.59 + 72. D(H 10,C 9,C 8,H 11) 177.45 -0.002009 1.33 178.78 + 73. D(H 12,C 9,C 8,C 3) -177.34 0.002041 -1.38 -178.71 + 74. D(H 12,C 9,C 8,H 11) -1.33 -0.000147 -1.19 -2.52 + 75. D(H 14,C 13,C 0,C 1) 179.40 0.000027 0.11 179.52 + 76. D(H 14,C 13,C 0,C 18) -0.83 -0.000073 0.09 -0.75 + 77. D(C 15,C 13,C 0,C 1) -0.64 0.000024 0.12 -0.52 + 78. D(C 15,C 13,C 0,C 18) 179.13 -0.000076 0.09 179.22 + 79. D(H 16,C 15,C 13,C 0) 0.01 0.000003 -0.01 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 0.000000 0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000001 -0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000002 0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.05 -0.000094 0.00 -0.04 + 84. D(H 19,C 18,C 4,C 3) 179.42 -0.000160 -0.01 179.41 + 85. D(H 19,C 18,C 0,C 1) 179.72 -0.000169 -0.02 179.69 + 86. D(H 19,C 18,C 0,C 13) -0.06 -0.000074 0.00 -0.06 + 87. D(C 0,C 18,C 4,C 3) -0.81 -0.000234 -0.04 -0.85 + 88. D(C 4,C 18,C 0,C 13) -179.82 0.000001 0.03 -179.79 + 89. D(C 0,C 18,C 4,H 7) 179.53 -0.000163 -0.01 179.52 + 90. D(H 19,C 18,C 4,H 7) -0.24 -0.000089 0.01 -0.22 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.435624 -1.353416 0.004455 + C -0.864143 -0.852256 0.077793 + C -1.095744 0.506079 0.202442 + C -0.038147 1.411289 0.250521 + C 1.261783 0.913741 0.196358 + H -1.707443 -1.528239 0.040885 + H -2.112761 0.872523 0.259683 + H 2.100023 1.596762 0.250145 + C -0.284521 2.888946 0.417424 + C -0.892184 3.641826 -0.466557 + H -1.304112 3.235954 -1.381278 + H 0.133238 3.336790 1.314092 + H -1.029976 4.703639 -0.315122 + C 0.738221 -2.812911 -0.131258 + H 1.796512 -3.043646 -0.183682 + C -0.130456 -3.796360 -0.189154 + H -1.198978 -3.643759 -0.142619 + H 0.190778 -4.823896 -0.287857 + C 1.492219 -0.443731 0.066814 + H 2.510066 -0.809334 0.016917 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.823210 -2.557585 0.008419 + 1 C 6.0000 0 12.011 -1.632994 -1.610530 0.147007 + 2 C 6.0000 0 12.011 -2.070656 0.956351 0.382559 + 3 C 6.0000 0 12.011 -0.072088 2.666949 0.473417 + 4 C 6.0000 0 12.011 2.384425 1.726721 0.371063 + 5 H 1.0000 0 1.008 -3.226599 -2.887954 0.077261 + 6 H 1.0000 0 1.008 -3.992540 1.648829 0.490730 + 7 H 1.0000 0 1.008 3.968469 3.017443 0.472706 + 8 C 6.0000 0 12.011 -0.537667 5.459317 0.788818 + 9 C 6.0000 0 12.011 -1.685984 6.882054 -0.881666 + 10 H 1.0000 0 1.008 -2.464415 6.115067 -2.610238 + 11 H 1.0000 0 1.008 0.251784 6.305619 2.483274 + 12 H 1.0000 0 1.008 -1.946372 8.888590 -0.595494 + 13 C 6.0000 0 12.011 1.395036 -5.315632 -0.248042 + 14 H 1.0000 0 1.008 3.394916 -5.751657 -0.347109 + 15 C 6.0000 0 12.011 -0.246526 -7.174082 -0.357450 + 16 H 1.0000 0 1.008 -2.265741 -6.885707 -0.269511 + 17 H 1.0000 0 1.008 0.360519 -9.115843 -0.543972 + 18 C 6.0000 0 12.011 2.819886 -0.838530 0.126260 + 19 H 1.0000 0 1.008 4.743338 -1.529420 0.031968 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394967478042 0.00000000 0.00000000 + C 2 1 0 1.383564242353 120.89179361 0.00000000 + C 3 2 1 1.392920524316 120.93246968 0.36740675 + C 4 3 2 1.392948993090 118.36559684 358.76288361 + H 2 1 3 1.081420370526 120.01481541 180.21547050 + H 3 2 1 1.082534767126 119.62753781 180.12836568 + H 5 4 3 1.082615679922 119.68857801 181.10000870 + C 4 3 2 1.507324610607 121.11738315 181.39138881 + C 9 4 3 1.310536551649 124.35197612 294.54545889 + H 10 9 4 1.082188351429 122.08487268 2.59562414 + H 9 4 3 1.085863759750 115.64949987 118.22061169 + H 10 9 4 1.081372545730 121.91862277 181.29208405 + C 1 2 3 1.496699754891 122.92071218 180.02590995 + H 14 1 2 1.084419886502 114.15281640 179.51688447 + C 14 1 2 1.313439948606 126.90060719 359.48007486 + H 16 14 1 1.080367011965 123.12477938 0.00000000 + H 16 14 1 1.081093573679 121.27652302 180.01408997 + C 5 4 3 1.382972688489 120.64672700 1.47289489 + H 19 5 4 1.082666916424 119.50014019 179.40959909 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636106499227 0.00000000 0.00000000 + C 2 1 0 2.614557506734 120.89179361 0.00000000 + C 3 2 1 2.632238317274 120.93246968 0.36740675 + C 4 3 2 2.632292115462 118.36559684 358.76288361 + H 2 1 3 2.043588335939 120.01481541 180.21547050 + H 3 2 1 2.045694240315 119.62753781 180.12836568 + H 5 4 3 2.045847143342 119.68857801 181.10000870 + C 4 3 2 2.848430708966 121.11738315 181.39138881 + C 9 4 3 2.476555171111 124.35197612 294.54545889 + H 10 9 4 2.045039609521 122.08487268 2.59562414 + H 9 4 3 2.051985124677 115.64949987 118.22061169 + H 10 9 4 2.043497960171 121.91862277 181.29208405 + C 1 2 3 2.828352641451 122.92071218 180.02590995 + H 14 1 2 2.049256599667 114.15281640 179.51688447 + C 14 1 2 2.482041796216 126.90060719 359.48007486 + H 16 14 1 2.041597776736 123.12477938 0.00000000 + H 16 14 1 2.042970779396 121.27652302 180.01408997 + C 5 4 3 2.613439631937 120.64672700 1.47289489 + H 19 5 4 2.045943966298 119.50014019 179.40959909 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77298215 -379.7729821466 0.002573 0.002573 0.004579 0.000159 + *** Restarting incremental Fock matrix formation *** + 1 -379.77301904 -0.0000368895 0.001164 0.001131 0.002526 0.000091 + 2 -379.77302793 -0.0000088902 0.000371 0.000561 0.001260 0.000048 + 3 -379.77302922 -0.0000012923 0.000025 0.000035 0.000104 0.000005 + 4 -379.77302925 -0.0000000270 0.000016 0.000030 0.000102 0.000004 + 5 -379.77302925 -0.0000000078 0.000004 0.000006 0.000016 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77302925 Eh -10334.14950 eV + Last Energy change ... 9.3678e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4962e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773029253222 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000206288 0.000061293 0.000028419 + 2 C : -0.000114949 0.000130304 -0.000048862 + 3 C : -0.000058036 -0.000502812 0.003400155 + 4 C : 0.001775149 0.000785087 -0.006163377 + 5 C : -0.000135343 0.000222628 0.000259405 + 6 H : 0.000032795 -0.000016759 0.000002683 + 7 H : 0.000040890 0.000047037 -0.000009452 + 8 H : 0.000032382 -0.000073146 -0.000018237 + 9 C : -0.005087907 -0.001392816 0.004457421 + 10 C : 0.004136825 0.001477696 -0.001936220 + 11 H : -0.000410663 -0.000427387 -0.000082261 + 12 H : 0.000030635 0.000103423 -0.000098996 + 13 H : -0.000291085 -0.000198751 0.000253901 + 14 C : -0.000032104 -0.000002182 -0.000004156 + 15 H : -0.000012564 -0.000004876 -0.000018753 + 16 C : 0.000028138 0.000009438 0.000024721 + 17 H : 0.000010183 0.000008117 0.000003493 + 18 H : 0.000000760 0.000009788 -0.000002589 + 19 C : -0.000167985 -0.000282918 -0.000053660 + 20 H : 0.000016591 0.000046835 0.000006365 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0111904122 +RMS gradient ... 0.0014446760 +MAX gradient ... 0.0061633771 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.905 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.755 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773029253 Eh +Current gradient norm .... 0.011190412 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999818538 +Lowest eigenvalues of augmented Hessian: + -0.000012562 0.011996288 0.014414078 0.021252317 0.023879981 +Length of the computed step .... 0.019053155 +The final length of the internal step .... 0.019053155 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0020083789 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0037992720 RMS(Int)= 0.0020084776 + Iter 1: RMS(Cart)= 0.0000118034 RMS(Int)= 0.0000085119 + Iter 2: RMS(Cart)= 0.0000000565 RMS(Int)= 0.0000000338 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000053477 RMS(Int)= 0.0000175380 + Iter 1: RMS(Cart)= 0.0000029454 RMS(Int)= 0.0000096594 + Iter 2: RMS(Cart)= 0.0000016222 RMS(Int)= 0.0000053201 + Iter 3: RMS(Cart)= 0.0000008935 RMS(Int)= 0.0000029302 + Iter 4: RMS(Cart)= 0.0000004921 RMS(Int)= 0.0000016138 + Iter 5: RMS(Cart)= 0.0000002710 RMS(Int)= 0.0000008889 + Iter 6: RMS(Cart)= 0.0000001493 RMS(Int)= 0.0000004896 + Iter 7: RMS(Cart)= 0.0000000822 RMS(Int)= 0.0000002696 + Iter 8: RMS(Cart)= 0.0000000453 RMS(Int)= 0.0000001485 + Iter 9: RMS(Cart)= 0.0000000249 RMS(Int)= 0.0000000818 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000307558 0.0000050000 NO + RMS gradient 0.0001140394 0.0001000000 NO + MAX gradient 0.0003861554 0.0003000000 NO + RMS step 0.0020083789 0.0020000000 NO + MAX step 0.0090778128 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.06 + Max(Dihed) 0.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3950 0.000069 -0.0000 1.3949 + 2. B(C 2,C 1) 1.3836 -0.000087 0.0000 1.3836 + 3. B(C 3,C 2) 1.3929 0.000149 -0.0001 1.3929 + 4. B(C 4,C 3) 1.3929 -0.000126 0.0000 1.3930 + 5. B(H 5,C 1) 1.0814 -0.000015 0.0000 1.0815 + 6. B(H 6,C 2) 1.0825 -0.000023 0.0000 1.0826 + 7. B(H 7,C 4) 1.0826 -0.000022 0.0000 1.0827 + 8. B(C 8,C 3) 1.5073 0.000123 -0.0000 1.5073 + 9. B(C 9,C 8) 1.3105 0.000087 -0.0000 1.3105 + 10. B(H 10,C 9) 1.0822 0.000386 -0.0006 1.0816 + 11. B(H 11,C 8) 1.0859 -0.000027 0.0001 1.0859 + 12. B(H 12,C 9) 1.0814 -0.000123 0.0002 1.0816 + 13. B(C 13,C 0) 1.4967 -0.000021 0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 -0.000010 0.0000 1.0844 + 15. B(C 15,C 13) 1.3134 -0.000047 0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 -0.000009 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000009 0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000173 0.0001 1.3957 + 19. B(C 18,C 4) 1.3830 0.000127 -0.0001 1.3829 + 20. B(H 19,C 18) 1.0827 -0.000001 0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.12 0.000004 0.00 119.12 + 22. A(C 1,C 0,C 18) 117.96 0.000004 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.92 -0.000008 0.00 122.92 + 24. A(C 0,C 1,C 2) 120.89 -0.000016 0.00 120.89 + 25. A(C 0,C 1,H 5) 120.01 -0.000026 0.00 120.02 + 26. A(C 2,C 1,H 5) 119.09 0.000043 -0.01 119.09 + 27. A(C 1,C 2,H 6) 119.63 0.000058 -0.01 119.62 + 28. A(C 1,C 2,C 3) 120.93 0.000003 0.00 120.94 + 29. A(C 3,C 2,H 6) 119.44 -0.000061 0.01 119.45 + 30. A(C 2,C 3,C 8) 121.12 -0.000267 0.01 121.13 + 31. A(C 4,C 3,C 8) 120.46 0.000227 -0.01 120.45 + 32. A(C 2,C 3,C 4) 118.37 -0.000010 -0.01 118.36 + 33. A(C 3,C 4,H 7) 119.69 0.000098 -0.01 119.67 + 34. A(H 7,C 4,C 18) 119.66 -0.000060 0.01 119.67 + 35. A(C 3,C 4,C 18) 120.65 -0.000038 0.01 120.66 + 36. A(C 3,C 8,C 9) 124.35 -0.000217 0.01 124.36 + 37. A(C 3,C 8,H 11) 115.65 0.000236 0.01 115.66 + 38. A(C 9,C 8,H 11) 119.90 -0.000118 0.00 119.90 + 39. A(H 10,C 9,H 12) 115.98 0.000229 -0.05 115.93 + 40. A(C 8,C 9,H 10) 122.08 -0.000265 0.06 122.14 + 41. A(C 8,C 9,H 12) 121.92 0.000023 -0.00 121.92 + 42. A(C 0,C 13,H 14) 114.15 0.000009 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000001 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000010 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.12 -0.000011 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000002 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000009 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.19 0.000046 -0.01 121.18 + 49. A(C 0,C 18,H 19) 119.31 0.000027 -0.00 119.31 + 50. A(C 4,C 18,H 19) 119.50 -0.000074 0.01 119.51 + 51. D(C 2,C 1,C 0,C 13) -179.97 -0.000019 0.01 -179.96 + 52. D(C 2,C 1,C 0,C 18) 0.29 0.000092 -0.00 0.28 + 53. D(H 5,C 1,C 0,C 13) 0.24 0.000066 -0.02 0.22 + 54. D(H 5,C 1,C 0,C 18) -179.50 0.000177 -0.04 -179.54 + 55. D(C 3,C 2,C 1,H 5) -179.85 0.000165 -0.02 -179.87 + 56. D(C 3,C 2,C 1,C 0) 0.37 0.000250 -0.06 0.30 + 57. D(H 6,C 2,C 1,H 5) -0.09 0.000071 0.02 -0.07 + 58. D(H 6,C 2,C 1,C 0) -179.87 0.000156 -0.02 -179.89 + 59. D(C 4,C 3,C 2,H 6) 179.00 -0.000491 0.09 179.09 + 60. D(C 4,C 3,C 2,C 1) -1.24 -0.000585 0.13 -1.11 + 61. D(C 8,C 3,C 2,H 6) 1.63 0.000741 -0.21 1.42 + 62. D(C 8,C 3,C 2,C 1) -178.61 0.000647 -0.16 -178.77 + 63. D(H 7,C 4,C 3,C 2) -178.90 0.000490 -0.08 -178.98 + 64. D(H 7,C 4,C 3,C 8) -1.51 -0.000747 0.20 -1.32 + 65. D(C 18,C 4,C 3,C 2) 1.47 0.000586 -0.14 1.33 + 66. D(C 18,C 4,C 3,C 8) 178.86 -0.000651 0.14 179.00 + 67. D(C 9,C 8,C 3,C 2) -65.45 -0.003338 0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 117.23 -0.002074 -0.30 116.93 + 69. D(H 11,C 8,C 3,C 2) 118.22 -0.001527 -0.22 118.00 + 70. D(H 11,C 8,C 3,C 4) -59.10 -0.000262 -0.52 -59.62 + 71. D(H 10,C 9,C 8,C 3) 2.60 0.001274 -0.47 2.13 + 72. D(H 10,C 9,C 8,H 11) 178.77 -0.000598 -0.22 178.55 + 73. D(H 12,C 9,C 8,C 3) -178.71 0.000583 0.23 -178.47 + 74. D(H 12,C 9,C 8,H 11) -2.53 -0.001289 0.48 -2.05 + 75. D(H 14,C 13,C 0,C 1) 179.52 0.000034 0.07 179.59 + 76. D(H 14,C 13,C 0,C 18) -0.75 -0.000077 0.09 -0.66 + 77. D(C 15,C 13,C 0,C 1) -0.52 0.000032 0.07 -0.45 + 78. D(C 15,C 13,C 0,C 18) 179.22 -0.000079 0.09 179.31 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000002 0.00 0.01 + 80. D(H 16,C 15,C 13,H 14) 179.97 -0.000004 0.00 179.97 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000002 0.00 -179.98 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000004 0.00 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.05 -0.000088 -0.00 -0.05 + 84. D(H 19,C 18,C 4,C 3) 179.41 -0.000169 0.04 179.45 + 85. D(H 19,C 18,C 0,C 1) 179.70 -0.000177 0.03 179.73 + 86. D(H 19,C 18,C 0,C 13) -0.06 -0.000071 0.02 -0.04 + 87. D(C 0,C 18,C 4,C 3) -0.85 -0.000258 0.08 -0.77 + 88. D(C 4,C 18,C 0,C 13) -179.80 0.000018 -0.02 -179.82 + 89. D(C 0,C 18,C 4,H 7) 179.52 -0.000163 0.02 179.55 + 90. D(H 19,C 18,C 4,H 7) -0.22 -0.000074 -0.02 -0.23 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.435386 -1.353334 0.005028 + C -0.864426 -0.852649 0.080349 + C -1.096369 0.505582 0.205807 + C -0.039093 1.411059 0.254013 + C 1.260942 0.914068 0.196331 + H -1.707635 -1.528824 0.043776 + H -2.113558 0.871465 0.264306 + H 2.098894 1.597613 0.248752 + C -0.285604 2.888941 0.418276 + C -0.891960 3.640602 -0.467638 + H -1.296318 3.235896 -1.385502 + H 0.127599 3.337497 1.316774 + H -1.026544 4.703509 -0.319618 + C 0.738287 -2.812683 -0.131911 + H 1.796648 -3.043121 -0.184629 + C -0.130208 -3.796288 -0.190543 + H -1.198782 -3.643983 -0.143803 + H 0.191240 -4.823690 -0.290089 + C 1.491811 -0.443219 0.066167 + H 2.509689 -0.808441 0.014152 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.822761 -2.557431 0.009502 + 1 C 6.0000 0 12.011 -1.633528 -1.611274 0.151838 + 2 C 6.0000 0 12.011 -2.071837 0.955411 0.388920 + 3 C 6.0000 0 12.011 -0.073876 2.666515 0.480015 + 4 C 6.0000 0 12.011 2.382836 1.727339 0.371011 + 5 H 1.0000 0 1.008 -3.226962 -2.889059 0.082725 + 6 H 1.0000 0 1.008 -3.994045 1.646831 0.499466 + 7 H 1.0000 0 1.008 3.966334 3.019051 0.470073 + 8 C 6.0000 0 12.011 -0.539714 5.459307 0.790427 + 9 C 6.0000 0 12.011 -1.685559 6.879740 -0.883707 + 10 H 1.0000 0 1.008 -2.449686 6.114957 -2.618219 + 11 H 1.0000 0 1.008 0.241128 6.306956 2.488343 + 12 H 1.0000 0 1.008 -1.939888 8.888343 -0.603990 + 13 C 6.0000 0 12.011 1.395161 -5.315200 -0.249276 + 14 H 1.0000 0 1.008 3.395174 -5.750666 -0.348899 + 15 C 6.0000 0 12.011 -0.246058 -7.173944 -0.360074 + 16 H 1.0000 0 1.008 -2.265370 -6.886131 -0.271749 + 17 H 1.0000 0 1.008 0.361392 -9.115453 -0.548188 + 18 C 6.0000 0 12.011 2.819113 -0.837562 0.125037 + 19 H 1.0000 0 1.008 4.742624 -1.527731 0.026744 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394944736211 0.00000000 0.00000000 + C 2 1 0 1.383592932877 120.89394469 0.00000000 + C 3 2 1 1.392854518448 120.93463885 0.30646479 + C 4 3 2 1.392989515353 118.36242736 358.89439295 + H 2 1 3 1.081457796553 120.01847623 180.17865225 + H 3 2 1 1.082573660943 119.61657749 180.11184382 + H 5 4 3 1.082655753139 119.67430398 181.01396069 + C 4 3 2 1.507277435494 121.13370637 181.23496658 + C 9 4 3 1.310535742312 124.35830358 294.54545931 + H 10 9 4 1.081557580005 122.14375576 2.13333345 + H 9 4 3 1.085927637226 115.65469605 117.99240167 + H 10 9 4 1.081570345719 121.91862656 181.52919325 + C 1 2 3 1.496729695832 122.92069502 180.03885877 + H 14 1 2 1.084439600037 114.15110612 179.58779983 + C 14 1 2 1.313469010086 126.90043519 359.55200793 + H 16 14 1 1.080384714845 123.12686888 0.00000000 + H 16 14 1 1.081107739281 121.27635073 180.01592200 + C 5 4 3 1.382921001272 120.65493179 1.33313150 + H 19 5 4 1.082667421250 119.50876339 179.44849083 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.636063523393 0.00000000 0.00000000 + C 2 1 0 2.614611723967 120.89394469 0.00000000 + C 3 2 1 2.632113584262 120.93463885 0.30646479 + C 4 3 2 2.632368691441 118.36242736 358.89439295 + H 2 1 3 2.043659060880 120.01847623 180.17865225 + H 3 2 1 2.045767738978 119.61657749 180.11184382 + H 5 4 3 2.045922870748 119.67430398 181.01396069 + C 4 3 2 2.848341560922 121.13370637 181.23496658 + C 9 4 3 2.476553641685 124.35830358 294.54545931 + H 10 9 4 2.043847624277 122.14375576 2.13333345 + H 9 4 3 2.052105835614 115.65469605 117.99240167 + H 10 9 4 2.043871747979 121.91862656 181.52919325 + C 1 2 3 2.828409221630 122.92069502 180.03885877 + H 14 1 2 2.049293852850 114.15110612 179.58779983 + C 14 1 2 2.482096714454 126.90043519 359.55200793 + H 16 14 1 2.041631230333 123.12686888 0.00000000 + H 16 14 1 2.042997548505 121.27635073 180.01592200 + C 5 4 3 2.613341957253 120.65493179 1.33313150 + H 19 5 4 2.045944920281 119.50876339 179.44849083 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77301859 -379.7730185879 0.000822 0.000822 0.001696 0.000085 + *** Restarting incremental Fock matrix formation *** + 1 -379.77303157 -0.0000129816 0.000379 0.000368 0.001039 0.000050 + 2 -379.77303507 -0.0000035051 0.000124 0.000211 0.000640 0.000031 + 3 -379.77303573 -0.0000006565 0.000026 0.000026 0.000087 0.000004 + 4 -379.77303575 -0.0000000145 0.000012 0.000016 0.000063 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77303575 Eh -10334.14968 eV + Last Energy change ... -3.2537e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.9574e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773035748911 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000169229 0.000036911 0.000005143 + 2 C : -0.000112307 0.000154814 -0.000000011 + 3 C : 0.000015834 -0.000492328 0.003150280 + 4 C : 0.001676826 0.000826720 -0.005484065 + 5 C : -0.000169699 0.000145096 0.000002354 + 6 H : -0.000000734 -0.000030886 -0.000007544 + 7 H : 0.000001745 0.000036228 0.000006313 + 8 H : 0.000042650 -0.000033939 0.000001115 + 9 C : -0.004540925 -0.001359518 0.003995301 + 10 C : 0.002940208 0.000775628 -0.001886473 + 11 H : 0.000097587 -0.000018781 0.000196040 + 12 H : -0.000017667 0.000084679 -0.000010961 + 13 H : -0.000023101 0.000049738 0.000040270 + 14 C : -0.000016030 0.000005004 -0.000014995 + 15 H : 0.000006390 -0.000002653 -0.000013347 + 16 C : 0.000005373 -0.000010256 0.000018951 + 17 H : -0.000006768 0.000003999 0.000004084 + 18 H : 0.000001786 -0.000002758 -0.000000507 + 19 C : -0.000084000 -0.000201506 -0.000004196 + 20 H : 0.000013600 0.000033810 0.000002247 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0097573396 +RMS gradient ... 0.0012596671 +MAX gradient ... 0.0054840653 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.756 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.773035749 Eh +Current gradient norm .... 0.009757340 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999990391 +Lowest eigenvalues of augmented Hessian: + -0.000001084 0.011749952 0.015490828 0.021252937 0.023862124 +Length of the computed step .... 0.004383879 +The final length of the internal step .... 0.004383879 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0004621014 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0013011575 RMS(Int)= 0.0004616924 + Iter 1: RMS(Cart)= 0.0000010220 RMS(Int)= 0.0000005941 + Iter 2: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000006 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000037240 RMS(Int)= 0.0000122002 + Iter 1: RMS(Cart)= 0.0000020501 RMS(Int)= 0.0000067163 + Iter 2: RMS(Cart)= 0.0000011286 RMS(Int)= 0.0000036974 + Iter 3: RMS(Cart)= 0.0000006213 RMS(Int)= 0.0000020354 + Iter 4: RMS(Cart)= 0.0000003420 RMS(Int)= 0.0000011205 + Iter 5: RMS(Cart)= 0.0000001883 RMS(Int)= 0.0000006169 + Iter 6: RMS(Cart)= 0.0000001037 RMS(Int)= 0.0000003396 + Iter 7: RMS(Cart)= 0.0000000571 RMS(Int)= 0.0000001869 + Iter 8: RMS(Cart)= 0.0000000314 RMS(Int)= 0.0000001029 + Iter 9: RMS(Cart)= 0.0000000173 RMS(Int)= 0.0000000567 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000064957 0.0000050000 NO + RMS gradient 0.0000596622 0.0001000000 YES + MAX gradient 0.0002148480 0.0003000000 YES + RMS step 0.0004621014 0.0020000000 YES + MAX step 0.0019217601 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.04 + Max(Dihed) 0.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3949 0.000085 -0.0001 1.3949 + 2. B(C 2,C 1) 1.3836 -0.000097 0.0001 1.3837 + 3. B(C 3,C 2) 1.3929 0.000139 -0.0001 1.3927 + 4. B(C 4,C 3) 1.3930 -0.000111 0.0001 1.3931 + 5. B(H 5,C 1) 1.0815 0.000020 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0826 0.000011 -0.0000 1.0826 + 7. B(H 7,C 4) 1.0827 0.000012 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5073 0.000048 -0.0001 1.5072 + 9. B(C 9,C 8) 1.3105 0.000183 -0.0002 1.3104 + 10. B(H 10,C 9) 1.0816 -0.000196 0.0003 1.0818 + 11. B(H 11,C 8) 1.0859 0.000019 -0.0000 1.0859 + 12. B(H 12,C 9) 1.0816 0.000057 -0.0001 1.0815 + 13. B(C 13,C 0) 1.4967 0.000005 -0.0000 1.4967 + 14. B(H 14,C 13) 1.0844 0.000007 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3135 0.000005 -0.0000 1.3135 + 16. B(H 16,C 15) 1.0804 0.000007 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000003 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3957 -0.000100 0.0001 1.3958 + 19. B(C 18,C 4) 1.3829 0.000107 -0.0001 1.3828 + 20. B(H 19,C 18) 1.0827 0.000001 -0.0000 1.0827 + 21. A(C 13,C 0,C 18) 119.12 0.000017 -0.00 119.12 + 22. A(C 1,C 0,C 18) 117.96 -0.000006 -0.00 117.96 + 23. A(C 1,C 0,C 13) 122.92 -0.000011 0.00 122.92 + 24. A(C 0,C 1,C 2) 120.89 -0.000014 0.00 120.90 + 25. A(C 0,C 1,H 5) 120.02 -0.000018 0.00 120.02 + 26. A(C 2,C 1,H 5) 119.09 0.000032 -0.01 119.08 + 27. A(C 1,C 2,H 6) 119.62 0.000025 -0.01 119.61 + 28. A(C 1,C 2,C 3) 120.93 0.000023 -0.00 120.93 + 29. A(C 3,C 2,H 6) 119.45 -0.000048 0.01 119.46 + 30. A(C 2,C 3,C 8) 121.13 -0.000215 0.04 121.17 + 31. A(C 4,C 3,C 8) 120.46 0.000206 -0.04 120.43 + 32. A(C 2,C 3,C 4) 118.36 -0.000030 -0.00 118.36 + 33. A(C 3,C 4,H 7) 119.67 0.000056 -0.01 119.66 + 34. A(H 7,C 4,C 18) 119.67 -0.000052 0.01 119.68 + 35. A(C 3,C 4,C 18) 120.65 -0.000004 0.00 120.66 + 36. A(C 3,C 8,C 9) 124.36 -0.000160 0.03 124.38 + 37. A(C 3,C 8,H 11) 115.65 0.000182 -0.04 115.62 + 38. A(C 9,C 8,H 11) 119.90 -0.000111 0.00 119.90 + 39. A(H 10,C 9,H 12) 115.94 0.000082 -0.02 115.92 + 40. A(C 8,C 9,H 10) 122.14 -0.000121 0.02 122.17 + 41. A(C 8,C 9,H 12) 121.92 0.000038 -0.00 121.91 + 42. A(C 0,C 13,H 14) 114.15 0.000001 -0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000002 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000004 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 -0.000004 0.00 123.13 + 46. A(C 13,C 15,H 17) 121.28 0.000001 -0.00 121.28 + 47. A(H 16,C 15,H 17) 115.60 0.000003 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.18 0.000022 -0.00 121.18 + 49. A(C 0,C 18,H 19) 119.31 0.000026 -0.01 119.30 + 50. A(C 4,C 18,H 19) 119.51 -0.000048 0.01 119.52 + 51. D(C 2,C 1,C 0,C 13) -179.96 -0.000012 0.00 -179.96 + 52. D(C 2,C 1,C 0,C 18) 0.28 0.000089 0.00 0.29 + 53. D(H 5,C 1,C 0,C 13) 0.22 0.000056 0.01 0.23 + 54. D(H 5,C 1,C 0,C 18) -179.54 0.000157 0.01 -179.53 + 55. D(C 3,C 2,C 1,H 5) -179.87 0.000149 -0.00 -179.88 + 56. D(C 3,C 2,C 1,C 0) 0.31 0.000217 -0.00 0.31 + 57. D(H 6,C 2,C 1,H 5) -0.07 0.000076 -0.00 -0.07 + 58. D(H 6,C 2,C 1,C 0) -179.89 0.000143 0.00 -179.89 + 59. D(C 4,C 3,C 2,H 6) 179.09 -0.000441 -0.01 179.08 + 60. D(C 4,C 3,C 2,C 1) -1.11 -0.000514 -0.00 -1.11 + 61. D(C 8,C 3,C 2,H 6) 1.43 0.000654 0.02 1.45 + 62. D(C 8,C 3,C 2,C 1) -178.77 0.000581 0.02 -178.74 + 63. D(H 7,C 4,C 3,C 2) -178.99 0.000441 0.00 -178.98 + 64. D(H 7,C 4,C 3,C 8) -1.31 -0.000656 -0.02 -1.34 + 65. D(C 18,C 4,C 3,C 2) 1.33 0.000513 0.00 1.34 + 66. D(C 18,C 4,C 3,C 8) 179.01 -0.000585 -0.03 178.98 + 67. D(C 9,C 8,C 3,C 2) -65.45 -0.003218 0.00 -65.45 C + 68. D(C 9,C 8,C 3,C 4) 116.93 -0.002095 0.03 116.96 + 69. D(H 11,C 8,C 3,C 2) 117.99 -0.001494 0.01 118.01 + 70. D(H 11,C 8,C 3,C 4) -59.62 -0.000370 0.04 -59.58 + 71. D(H 10,C 9,C 8,C 3) 2.13 0.000899 -0.01 2.13 + 72. D(H 10,C 9,C 8,H 11) 178.55 -0.000885 -0.02 178.53 + 73. D(H 12,C 9,C 8,C 3) -178.47 0.000866 0.06 -178.41 + 74. D(H 12,C 9,C 8,H 11) -2.06 -0.000918 0.05 -2.01 + 75. D(H 14,C 13,C 0,C 1) 179.59 0.000035 0.10 179.69 + 76. D(H 14,C 13,C 0,C 18) -0.66 -0.000068 0.10 -0.56 + 77. D(C 15,C 13,C 0,C 1) -0.45 0.000029 0.11 -0.34 + 78. D(C 15,C 13,C 0,C 18) 179.31 -0.000073 0.11 179.42 + 79. D(H 16,C 15,C 13,C 0) 0.01 -0.000000 -0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.97 -0.000006 0.01 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.98 0.000003 -0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000003 0.01 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.05 -0.000089 -0.00 -0.05 + 84. D(H 19,C 18,C 4,C 3) 179.45 -0.000147 -0.00 179.45 + 85. D(H 19,C 18,C 0,C 1) 179.73 -0.000160 -0.00 179.73 + 86. D(H 19,C 18,C 0,C 13) -0.04 -0.000063 -0.00 -0.04 + 87. D(C 0,C 18,C 4,C 3) -0.77 -0.000218 -0.00 -0.77 + 88. D(C 4,C 18,C 0,C 13) -179.82 0.000009 -0.00 -179.82 + 89. D(C 0,C 18,C 4,H 7) 179.55 -0.000147 -0.00 179.54 + 90. D(H 19,C 18,C 4,H 7) -0.23 -0.000076 -0.00 -0.23 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.435259 -1.353465 0.005496 + C -0.864535 -0.853012 0.080923 + C -1.096757 0.505307 0.205918 + C -0.039762 1.410934 0.253534 + C 1.260461 0.914101 0.195798 + H -1.707653 -1.529288 0.044882 + H -2.114039 0.870875 0.264553 + H 2.098150 1.597974 0.247846 + C -0.285525 2.888857 0.417804 + C -0.891917 3.641120 -0.467346 + H -1.297311 3.237295 -1.385477 + H 0.128776 3.336775 1.316087 + H -1.024819 4.704153 -0.319239 + C 0.738442 -2.812788 -0.131039 + H 1.796885 -3.043158 -0.182207 + C -0.129922 -3.796416 -0.191168 + H -1.198569 -3.644167 -0.146157 + H 0.191724 -4.823790 -0.290330 + C 1.491608 -0.443076 0.066104 + H 2.509504 -0.808231 0.014020 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.822520 -2.557678 0.010386 + 1 C 6.0000 0 12.011 -1.633735 -1.611958 0.152923 + 2 C 6.0000 0 12.011 -2.072570 0.954892 0.389129 + 3 C 6.0000 0 12.011 -0.075140 2.666279 0.479109 + 4 C 6.0000 0 12.011 2.381926 1.727400 0.370004 + 5 H 1.0000 0 1.008 -3.226997 -2.889935 0.084814 + 6 H 1.0000 0 1.008 -3.994955 1.645715 0.499932 + 7 H 1.0000 0 1.008 3.964929 3.019733 0.468361 + 8 C 6.0000 0 12.011 -0.539565 5.459149 0.789534 + 9 C 6.0000 0 12.011 -1.685478 6.880719 -0.883156 + 10 H 1.0000 0 1.008 -2.451562 6.117601 -2.618172 + 11 H 1.0000 0 1.008 0.243352 6.305590 2.487044 + 12 H 1.0000 0 1.008 -1.936628 8.889562 -0.603275 + 13 C 6.0000 0 12.011 1.395453 -5.315398 -0.247628 + 14 H 1.0000 0 1.008 3.395620 -5.750736 -0.344322 + 15 C 6.0000 0 12.011 -0.245517 -7.174187 -0.361255 + 16 H 1.0000 0 1.008 -2.264967 -6.886478 -0.276198 + 17 H 1.0000 0 1.008 0.362306 -9.115642 -0.548645 + 18 C 6.0000 0 12.011 2.818730 -0.837292 0.124919 + 19 H 1.0000 0 1.008 4.742276 -1.527335 0.026495 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394850163295 0.00000000 0.00000000 + C 2 1 0 1.383683636283 120.89631046 0.00000000 + C 3 2 1 1.392718565167 120.93423990 0.30595337 + C 4 3 2 1.393110758074 118.36050695 358.89187442 + H 2 1 3 1.081432777377 120.02183818 180.18260628 + H 3 2 1 1.082561987464 119.61032331 180.11495124 + H 5 4 3 1.082642276419 119.66223146 181.01775779 + C 4 3 2 1.507196576140 121.17153074 181.25981954 + C 9 4 3 1.310381218681 124.38593686 294.54545787 + H 10 9 4 1.081842482878 122.16702533 2.12755190 + H 9 4 3 1.085904587135 115.62120241 118.00383784 + H 10 9 4 1.081498834856 121.91356271 181.58951020 + C 1 2 3 1.496724479208 122.92316064 180.04299791 + H 14 1 2 1.084430510424 114.15086408 179.68626380 + C 14 1 2 1.313467333970 126.90008330 359.66104527 + H 16 14 1 1.080375942501 123.12758741 0.00000000 + H 16 14 1 1.081104281482 121.27621559 180.01094588 + C 5 4 3 1.382814865752 120.65861482 1.33623957 + H 19 5 4 1.082665623682 119.51751624 179.44754634 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635884806483 0.00000000 0.00000000 + C 2 1 0 2.614783128564 120.89631046 0.00000000 + C 3 2 1 2.631856669793 120.93423990 0.30595337 + C 4 3 2 2.632597806980 118.36050695 358.89187442 + H 2 1 3 2.043611781489 120.02183818 180.18260628 + H 3 2 1 2.045745679300 119.61032331 180.11495124 + H 5 4 3 2.045897403437 119.66223146 181.01775779 + C 4 3 2 2.848188758889 121.17153074 181.25981954 + C 9 4 3 2.476261634341 124.38593686 294.54545787 + H 10 9 4 2.044386012681 122.16702533 2.12755190 + H 9 4 3 2.052062277254 115.62120241 118.00383784 + H 10 9 4 2.043736612033 121.91356271 181.58951020 + C 1 2 3 2.828399363639 122.92316064 180.04299791 + H 14 1 2 2.049276675971 114.15086408 179.68626380 + C 14 1 2 2.482093547055 126.90008330 359.66104527 + H 16 14 1 2.041614653004 123.12758741 0.00000000 + H 16 14 1 2.042991014211 121.27621559 180.01094588 + C 5 4 3 2.613141390187 120.65861482 1.33623957 + H 19 5 4 2.045941523370 119.51751624 179.44754634 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.0444802002 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.773033942647 Eh + Energy Change : -379.773033942647 Eh + MAX-DP : 0.000701032537 + RMS-DP : 0.000032550762 + Orbital gradient : 0.000195933967 + Orbital Rotation : 0.000195933967 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.773035861002 Eh + Energy Change : -0.000001918354 Eh + MAX-DP : 0.000422775243 + RMS-DP : 0.000018925192 + Orbital gradient : 0.000111552439 + Orbital Rotation : 0.000136421995 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.773036391783 Eh + Energy Change : -0.000000530781 Eh + MAX-DP : 0.000268196377 + RMS-DP : 0.000012226362 + Orbital gradient : 0.000049696225 + Orbital Rotation : 0.000102204594 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.773036497076 Eh + Energy Change : -0.000000105293 Eh + MAX-DP : 0.000024533263 + RMS-DP : 0.000001406339 + Orbital gradient : 0.000007044076 + Orbital Rotation : 0.000013419741 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77303650 Eh -10334.14970 eV + +Components: +Nuclear Repulsion : 452.04448020 Eh 12300.75566 eV +Electronic Energy : -831.81751670 Eh -22634.90537 eV +One Electron Energy: -1412.03338359 Eh -38423.38177 eV +Two Electron Energy: 580.21586689 Eh 15788.47641 eV + +Virial components: +Potential Energy : -756.57669969 Eh -20587.49865 eV +Kinetic Energy : 376.80366319 Eh 10253.34895 eV +Virial Ratio : 2.00788043 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.3223e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9451e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1260e-06 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 3.4382e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2763e-05 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040340 -300.4229 + 1 2.0000 -11.039412 -300.3977 + 2 2.0000 -11.032331 -300.2050 + 3 2.0000 -11.031652 -300.1865 + 4 2.0000 -11.028642 -300.1046 + 5 2.0000 -11.028286 -300.0949 + 6 2.0000 -11.027644 -300.0774 + 7 2.0000 -11.027601 -300.0763 + 8 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0.362742 -0.445121 -0.548296 0.543770 0.317818 0.402155 + 14H 1s 0.277499 -0.412627 -0.016273 -0.052821 -0.194932 0.020335 + 15C 1s -0.005337 -0.006880 0.062448 -0.063840 -0.049969 -0.016229 + 15C 2s 0.040214 0.050729 -0.496448 0.514708 0.415457 0.145690 + 15C 1pz -0.038901 0.046537 -0.020347 0.025496 0.027484 -0.002210 + 15C 1px 0.362857 -0.461731 -0.487846 0.458897 0.267543 0.255519 + 15C 1py -0.326329 0.376304 -0.404032 0.443428 0.409370 0.062456 + 16H 1s 0.274656 -0.419209 -0.119565 0.090945 0.002217 0.135067 + 17H 1s -0.333601 0.351075 0.005016 0.022758 0.072610 -0.055406 + 18C 1s 0.021641 -0.018761 0.035263 -0.034963 -0.027089 0.053022 + 18C 2s -0.167653 0.143884 -0.260799 0.266417 0.204679 -0.404597 + 18C 1pz -0.042755 -0.006500 -0.041914 0.001584 -0.042543 -0.039769 + 18C 1px -0.199719 -0.220601 0.084084 -0.004243 -0.406753 0.540524 + 18C 1py -0.455527 -0.097282 -0.346489 0.091688 -0.553724 -0.321789 + 19H 1s 0.063342 0.098628 -0.035276 -0.071275 0.057132 -0.263038 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.000798 + 1 C : -0.062331 + 2 C : -0.065237 + 3 C : 0.005557 + 4 C : -0.066666 + 5 H : 0.063348 + 6 H : 0.063678 + 7 H : 0.062416 + 8 C : -0.057043 + 9 C : -0.132412 + 10 H : 0.063547 + 11 H : 0.063893 + 12 H : 0.063497 + 13 C : -0.056812 + 14 H : 0.060465 + 15 C : -0.132337 + 16 H : 0.061975 + 17 H : 0.064131 + 18 C : -0.061768 + 19 H : 0.061300 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.114971 s : 3.114971 + pz : 0.995253 p : 2.884231 + px : 0.952879 + py : 0.936099 + 1 C s : 3.124889 s : 3.124889 + pz : 0.999230 p : 2.937442 + px : 0.970052 + py : 0.968160 + 2 C s : 3.125044 s : 3.125044 + pz : 1.007802 p : 2.940193 + px : 0.975875 + py : 0.956515 + 3 C s : 3.117287 s : 3.117287 + pz : 0.982963 p : 2.877156 + px : 0.957572 + py : 0.936622 + 4 C s : 3.124527 s : 3.124527 + pz : 1.009003 p : 2.942138 + px : 0.966476 + py : 0.966659 + 5 H s : 0.936652 s : 0.936652 + 6 H s : 0.936322 s : 0.936322 + 7 H s : 0.937584 s : 0.937584 + 8 C s : 3.132900 s : 3.132900 + pz : 0.989502 p : 2.924143 + px : 0.987310 + py : 0.947331 + 9 C s : 3.141462 s : 3.141462 + pz : 0.991845 p : 2.990950 + px : 1.006934 + py : 0.992172 + 10 H s : 0.936453 s : 0.936453 + 11 H s : 0.936107 s : 0.936107 + 12 H s : 0.936503 s : 0.936503 + 13 C s : 3.132008 s : 3.132008 + pz : 0.992434 p : 2.924804 + px : 0.987237 + py : 0.945132 + 14 H s : 0.939535 s : 0.939535 + 15 C s : 3.140621 s : 3.140621 + pz : 1.011442 p : 2.991715 + px : 0.990910 + py : 0.989363 + 16 H s : 0.938025 s : 0.938025 + 17 H s : 0.935869 s : 0.935869 + 18 C s : 3.126759 s : 3.126759 + pz : 1.000359 p : 2.935009 + px : 0.974699 + py : 0.959950 + 19 H s : 0.938700 s : 0.938700 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0063 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0586 +B( 0-C , 5-H ) : -0.0510 B( 0-C , 13-C ) : 0.8082 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0077 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0270 +B( 1-C , 3-C ) : -0.0594 B( 1-C , 5-H ) : 0.7896 B( 1-C , 6-H ) : -0.0522 +B( 1-C , 18-C ) : -0.0665 B( 2-C , 3-C ) : 1.0077 B( 2-C , 4-C ) : -0.0668 +B( 2-C , 5-H ) : -0.0529 B( 2-C , 6-H ) : 0.7898 B( 2-C , 8-C ) : -0.0540 +B( 3-C , 4-C ) : 1.0071 B( 3-C , 6-H ) : -0.0528 B( 3-C , 7-H ) : -0.0524 +B( 3-C , 8-C ) : 0.7876 B( 3-C , 9-C ) : -0.0538 B( 3-C , 11-H ) : -0.0504 +B( 3-C , 18-C ) : -0.0597 B( 4-C , 7-H ) : 0.7894 B( 4-C , 8-C ) : -0.0550 +B( 4-C , 18-C ) : 1.0283 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0520 +B( 8-C , 9-C ) : 1.2144 B( 8-C , 10-H ) : -0.0523 B( 8-C , 11-H ) : 0.7801 +B( 8-C , 12-H ) : -0.0510 B( 9-C , 10-H ) : 0.7846 B( 9-C , 11-H ) : -0.0580 +B( 9-C , 12-H ) : 0.7871 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2074 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7893 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.007535 + 1 C : -0.032768 + 2 C : -0.036418 + 3 C : 0.014013 + 4 C : -0.037787 + 5 H : 0.031638 + 6 H : 0.031305 + 7 H : 0.030418 + 8 C : -0.021919 + 9 C : -0.076232 + 10 H : 0.033076 + 11 H : 0.031669 + 12 H : 0.032950 + 13 C : -0.022862 + 14 H : 0.028682 + 15 C : -0.076330 + 16 H : 0.032498 + 17 H : 0.033564 + 18 C : -0.032608 + 19 H : 0.029577 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011064 s : 3.011064 + pz : 0.994690 p : 2.981401 + px : 1.005601 + py : 0.981110 + 1 C s : 3.006831 s : 3.006831 + pz : 1.000123 p : 3.025936 + px : 1.011649 + py : 1.014164 + 2 C s : 3.007061 s : 3.007061 + pz : 1.008495 p : 3.029357 + px : 1.011021 + py : 1.009841 + 3 C s : 3.012556 s : 3.012556 + pz : 0.984250 p : 2.973431 + px : 1.008264 + py : 0.980916 + 4 C s : 3.006592 s : 3.006592 + pz : 1.009691 p : 3.031195 + px : 1.008929 + py : 1.012575 + 5 H s : 0.968362 s : 0.968362 + 6 H s : 0.968695 s : 0.968695 + 7 H s : 0.969582 s : 0.969582 + 8 C s : 3.013345 s : 3.013345 + pz : 1.017352 p : 3.008574 + px : 0.999590 + py : 0.991632 + 9 C s : 3.008002 s : 3.008002 + pz : 1.024410 p : 3.068229 + px : 1.019019 + py : 1.024801 + 10 H s : 0.966924 s : 0.966924 + 11 H s : 0.968331 s : 0.968331 + 12 H s : 0.967050 s : 0.967050 + 13 C s : 3.013183 s : 3.013183 + pz : 0.992262 p : 3.009680 + px : 1.022352 + py : 0.995066 + 14 H s : 0.971318 s : 0.971318 + 15 C s : 3.007551 s : 3.007551 + pz : 1.012462 p : 3.068780 + px : 1.027192 + py : 1.029126 + 16 H s : 0.967502 s : 0.967502 + 17 H s : 0.966436 s : 0.966436 + 18 C s : 3.008856 s : 3.008856 + pz : 1.001172 p : 3.023752 + px : 1.009813 + py : 1.012767 + 19 H s : 0.970423 s : 0.970423 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4051 B( 0-C , 3-C ) : 0.1088 B( 0-C , 13-C ) : 1.0467 +B( 0-C , 18-C ) : 1.4020 B( 1-C , 2-C ) : 1.4572 B( 1-C , 4-C ) : 0.1092 +B( 1-C , 5-H ) : 0.9767 B( 2-C , 3-C ) : 1.4144 B( 2-C , 6-H ) : 0.9792 +B( 2-C , 18-C ) : 0.1081 B( 3-C , 4-C ) : 1.4124 B( 3-C , 8-C ) : 1.0163 +B( 4-C , 7-H ) : 0.9793 B( 4-C , 18-C ) : 1.4598 B( 8-C , 9-C ) : 1.9870 +B( 8-C , 11-H ) : 0.9720 B( 9-C , 10-H ) : 0.9833 B( 9-C , 12-H ) : 0.9836 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9523 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9784 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04034 -11.03941 -11.03233 -11.03165 -11.02864 -11.02829 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 94.2 2.6 + 2 C s 0.0 0.0 0.0 0.0 3.1 0.1 + 3 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.5 6.4 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 2.0 90.7 + + 6 7 8 9 10 11 + -11.02764 -11.02760 -11.01820 -11.01693 -1.10605 -1.03084 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.6 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 2.7 0.2 0.0 0.0 12.0 1.9 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.0 + 2 C s 75.6 21.0 0.0 0.0 12.0 1.8 + 2 C px 0.0 0.0 0.0 0.0 1.5 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.4 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 4 C s 18.5 74.5 0.0 0.0 12.0 1.8 + 4 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.9 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 2.9 15.0 + 8 C pz 0.0 0.0 0.0 0.0 0.1 0.5 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.1 + 9 C s 0.0 0.0 99.7 0.0 0.7 8.3 + 9 C pz 0.0 0.0 0.0 0.0 0.1 0.7 + 9 C px 0.0 0.0 0.0 0.0 0.0 0.3 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.7 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.7 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 8.0 +15 C px 0.0 0.0 0.0 0.0 0.1 0.6 +15 C py 0.0 0.0 0.0 0.0 0.2 1.1 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 3.1 4.1 0.0 0.0 12.0 1.7 +18 C px 0.0 0.0 0.0 0.0 1.5 0.3 +18 C py 0.0 0.0 0.0 0.0 0.1 1.4 +19 H s 0.0 0.0 0.0 0.0 1.3 0.4 + + 12 13 14 15 16 17 + -0.98863 -0.95926 -0.92330 -0.79747 -0.77776 -0.72548 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 0.0 10.4 5.5 0.9 0.0 + 0 C px 0.0 6.1 0.0 1.7 11.2 0.2 + 0 C py 3.3 0.1 1.1 2.4 0.2 4.0 + 1 C s 0.9 17.2 3.7 3.3 6.3 0.1 + 1 C px 0.0 0.4 1.2 1.9 0.7 0.0 + 1 C py 0.6 1.5 1.0 0.6 6.9 0.0 + 2 C s 1.1 18.0 2.5 0.1 10.5 0.0 + 2 C px 0.1 0.0 0.5 0.7 0.6 0.3 + 2 C py 0.4 1.7 2.2 5.2 2.5 0.0 + 3 C s 0.0 0.0 10.3 6.1 0.3 0.2 + 3 C pz 0.0 0.0 0.0 0.1 0.0 0.4 + 3 C px 0.3 5.7 0.2 0.9 10.1 1.8 + 3 C py 3.1 0.4 0.9 1.6 2.1 3.8 + 4 C s 2.7 14.9 4.4 3.8 3.6 2.8 + 4 C px 0.0 0.4 1.3 2.6 0.3 0.4 + 4 C py 0.7 1.1 1.5 1.7 5.1 1.7 + 5 H s 0.0 3.7 0.6 2.1 4.0 0.1 + 6 H s 0.1 3.8 0.5 0.0 6.5 0.1 + 7 H s 0.3 3.3 1.0 1.7 2.7 1.3 + 8 C s 14.9 0.2 2.2 1.9 1.3 8.3 + 8 C pz 0.9 0.0 0.7 0.9 0.5 3.1 + 8 C px 0.5 0.1 0.8 0.6 1.4 0.6 + 8 C py 0.8 0.0 4.2 4.4 0.2 0.1 + 9 C s 15.2 0.1 10.4 6.1 1.2 6.5 + 9 C pz 0.9 0.0 0.3 0.2 0.2 4.0 + 9 C px 0.4 0.0 0.1 0.1 0.3 1.5 + 9 C py 0.6 0.0 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1.2 0.6 2.7 + 4 C s 0.0 11.8 2.5 0.2 0.9 8.5 + 4 C pz 0.0 0.0 0.0 0.1 0.0 0.1 + 4 C px 3.0 0.2 4.7 1.3 10.0 0.8 + 4 C py 0.5 2.1 0.3 12.2 0.1 1.8 + 5 H s 5.3 6.3 0.9 2.6 4.2 2.0 + 6 H s 3.5 2.7 3.0 5.9 1.5 0.1 + 7 H s 0.8 2.0 0.1 6.5 2.7 1.3 + 8 C s 2.3 0.2 3.2 1.5 2.0 0.0 + 8 C pz 0.2 0.1 1.1 0.2 0.1 2.8 + 8 C px 0.1 0.5 0.2 0.2 0.2 0.0 + 8 C py 0.2 0.0 0.0 0.4 0.5 1.3 + 9 C s 0.0 0.1 0.0 0.0 0.3 0.0 + 9 C pz 0.1 0.0 1.3 1.1 0.9 1.5 + 9 C px 0.0 0.3 0.1 0.3 0.8 0.0 + 9 C py 0.0 0.7 1.7 0.5 0.1 4.6 +10 H s 0.0 0.0 1.2 0.9 0.2 2.0 +11 H s 1.4 0.0 2.6 1.3 0.6 2.0 +12 H s 0.0 0.7 1.6 0.5 0.0 2.7 +13 C s 11.3 0.7 2.5 3.1 0.4 5.2 +13 C px 1.3 0.0 1.7 2.8 0.6 0.1 +13 C py 0.2 0.1 0.0 0.3 0.2 0.2 +14 H s 8.1 0.0 2.7 0.2 1.2 1.6 +15 C s 6.7 4.4 0.2 1.7 0.1 0.1 +15 C px 0.1 0.9 3.0 0.0 0.3 2.9 +15 C py 0.1 4.9 2.9 7.9 0.2 0.8 +16 H s 3.6 3.5 1.4 1.1 0.0 1.3 +17 H s 2.9 7.0 3.9 2.2 0.3 0.0 +18 C s 9.2 12.8 2.7 4.5 1.1 0.1 +18 C px 0.1 0.2 6.4 2.0 10.3 0.0 +18 C py 1.5 2.0 1.6 0.5 0.8 14.7 +19 H s 2.9 3.5 0.5 0.1 8.9 0.6 + + 54 55 56 57 58 59 + 0.94584 0.97734 1.02391 1.05456 1.13383 1.16325 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 8.3 0.3 0.7 0.1 0.3 1.9 + 0 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 0 C px 0.0 0.8 0.2 1.2 17.0 2.2 + 0 C py 0.2 7.9 0.3 0.3 1.4 11.2 + 1 C s 0.0 1.4 0.4 0.6 0.0 3.1 + 1 C pz 0.0 0.0 0.0 0.0 0.1 0.0 + 1 C px 4.3 0.7 0.7 0.1 3.7 9.2 + 1 C py 0.4 0.2 3.2 0.1 8.8 2.5 + 2 C s 0.0 0.1 0.0 0.7 0.2 2.6 + 2 C pz 0.0 0.0 0.2 0.0 0.0 0.0 + 2 C px 3.0 0.7 0.6 0.7 0.2 10.2 + 2 C py 1.1 1.6 6.2 2.1 9.4 0.4 + 3 C s 8.6 0.2 0.9 0.1 0.2 2.3 + 3 C pz 0.0 0.0 0.4 0.6 0.0 0.1 + 3 C px 0.0 4.4 2.9 5.6 10.6 0.0 + 3 C py 0.2 6.3 0.4 1.9 0.1 11.0 + 4 C s 0.3 0.9 0.3 0.3 0.1 2.7 + 4 C pz 0.0 0.0 0.0 0.1 0.0 0.0 + 4 C px 3.8 2.3 0.1 0.6 7.5 4.3 + 4 C py 4.7 0.0 5.6 3.0 3.1 5.4 + 5 H s 0.4 1.6 0.0 0.0 0.0 2.2 + 6 H s 0.9 1.0 0.0 0.0 0.1 1.9 + 7 H s 0.1 0.1 0.4 0.3 0.2 1.7 + 8 C s 0.0 0.1 6.2 4.5 0.3 0.3 + 8 C pz 4.3 2.1 7.6 8.2 0.5 0.0 + 8 C px 0.4 0.2 2.5 5.7 0.6 0.1 + 8 C py 5.8 9.2 4.6 6.7 0.0 2.1 + 9 C s 0.0 0.0 5.5 6.5 0.3 0.1 + 9 C pz 2.6 3.2 6.6 8.4 0.1 0.4 + 9 C px 0.1 0.4 3.5 3.3 0.0 0.0 + 9 C py 7.9 4.5 5.1 5.1 0.4 0.1 +10 H s 3.6 3.1 0.2 0.3 0.0 0.1 +11 H s 4.0 2.8 0.2 0.5 0.2 0.0 +12 H s 4.2 2.7 0.3 0.2 0.0 0.1 +13 C s 0.0 0.0 3.6 3.0 1.5 0.1 +13 C px 3.7 7.7 3.0 4.8 7.1 0.0 +13 C py 3.9 6.5 7.9 7.6 2.2 4.6 +14 H s 2.2 4.8 0.0 0.1 1.1 0.0 +15 C s 0.0 0.0 3.7 3.9 2.5 0.3 +15 C px 4.1 6.5 6.3 5.5 1.7 1.7 +15 C py 3.3 4.3 4.2 5.0 4.2 0.1 +16 H s 2.2 4.8 0.5 0.3 0.0 0.5 +17 H s 3.2 3.5 0.0 0.1 0.2 0.1 +18 C s 0.7 0.5 1.1 1.2 0.6 2.2 +18 C px 1.0 1.6 0.2 0.0 4.5 7.3 +18 C py 6.0 0.3 3.6 0.3 8.6 2.6 +19 H s 0.1 0.3 0.1 0.1 0.1 1.9 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9992 6.0000 0.0008 3.9803 3.9803 0.0000 + 1 C 6.0623 6.0000 -0.0623 3.9791 3.9791 0.0000 + 2 C 6.0652 6.0000 -0.0652 3.9783 3.9783 -0.0000 + 3 C 5.9944 6.0000 0.0056 3.9799 3.9799 0.0000 + 4 C 6.0667 6.0000 -0.0667 3.9787 3.9787 0.0000 + 5 H 0.9367 1.0000 0.0633 0.9960 0.9960 0.0000 + 6 H 0.9363 1.0000 0.0637 0.9959 0.9959 0.0000 + 7 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 8 C 6.0570 6.0000 -0.0570 3.9762 3.9762 0.0000 + 9 C 6.1324 6.0000 -0.1324 3.9746 3.9746 -0.0000 + 10 H 0.9365 1.0000 0.0635 0.9960 0.9960 0.0000 + 11 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 12 H 0.9365 1.0000 0.0635 0.9960 0.9960 -0.0000 + 13 C 6.0568 6.0000 -0.0568 3.9764 3.9764 -0.0000 + 14 H 0.9395 1.0000 0.0605 0.9963 0.9963 0.0000 + 15 C 6.1323 6.0000 -0.1323 3.9753 3.9753 0.0000 + 16 H 0.9380 1.0000 0.0620 0.9962 0.9962 0.0000 + 17 H 0.9359 1.0000 0.0641 0.9959 0.9959 0.0000 + 18 C 6.0618 6.0000 -0.0618 3.9785 3.9785 0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3965 B( 0-C , 3-C ) : 0.1090 B( 0-C , 13-C ) : 1.0331 +B( 0-C , 18-C ) : 1.3931 B( 1-C , 2-C ) : 1.4484 B( 1-C , 4-C ) : 0.1090 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.4058 B( 2-C , 6-H ) : 0.9708 +B( 2-C , 18-C ) : 0.1079 B( 3-C , 4-C ) : 1.4038 B( 3-C , 8-C ) : 1.0031 +B( 4-C , 7-H ) : 0.9710 B( 4-C , 18-C ) : 1.4509 B( 8-C , 9-C ) : 1.9794 +B( 8-C , 11-H ) : 0.9638 B( 9-C , 10-H ) : 0.9753 B( 9-C , 12-H ) : 0.9755 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9448 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.979 sec +Sum of individual times .... 2.787 sec ( 93.5%) + +Fock matrix formation .... 2.776 sec ( 93.2%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.2%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.773036499398 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.010.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.010.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.098597, 0.016221 0.069637) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 1.08581 0.21026 0.77390 +Nuclear contribution : -1.06868 -0.17581 -0.75479 + ----------------------------------------- +Total Dipole Moment : 0.01713 0.03445 0.01911 + ----------------------------------------- +Magnitude (a.u.) : 0.04296 +Magnitude (Debye) : 0.10919 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146366 0.023583 0.020829 +Rotational constants in MHz : 4387.934975 707.009604 624.434896 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.032362 0.022682 0.016842 +x,y,z [Debye]: 0.082257 0.057653 0.042808 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 11 * + * * + * Dihedral ( 9, 8, 3, 2) : 327.27272727 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0335869539 RMS(Int)= 0.4815172384 + Iter 1: RMS(Cart)= 0.0335869539 RMS(Int)= 0.3925630743 + Iter 2: RMS(Cart)= 0.0335869539 RMS(Int)= 0.3049289546 + Iter 3: RMS(Cart)= 0.0335869539 RMS(Int)= 0.2191558047 + Iter 4: RMS(Cart)= 0.0335869539 RMS(Int)= 0.1357122751 + Iter 5: RMS(Cart)= 0.0227908096 RMS(Int)= 0.0806162048 + Iter 6: RMS(Cart)= 0.0135382638 RMS(Int)= 0.0485204704 + Iter 7: RMS(Cart)= 0.0081482740 RMS(Int)= 0.0294396035 + Iter 8: RMS(Cart)= 0.0049439330 RMS(Int)= 0.0179508185 + Iter 9: RMS(Cart)= 0.0030145666 RMS(Int)= 0.0109786799 + Iter 10: RMS(Cart)= 0.0018437021 RMS(Int)= 0.0067269940 + Iter 11: RMS(Cart)= 0.0011296962 RMS(Int)= 0.0041265375 + Iter 12: RMS(Cart)= 0.0006929891 RMS(Int)= 0.0025331078 + Iter 13: RMS(Cart)= 0.0004253969 RMS(Int)= 0.0015556349 + Iter 14: RMS(Cart)= 0.0002612452 RMS(Int)= 0.0009555998 + Iter 15: RMS(Cart)= 0.0001604784 RMS(Int)= 0.0005871034 + Iter 16: RMS(Cart)= 0.0000985951 RMS(Int)= 0.0003607417 + Iter 17: RMS(Cart)= 0.0000605811 RMS(Int)= 0.0002216688 + Iter 18: RMS(Cart)= 0.0000372259 RMS(Int)= 0.0001362163 + Iter 19: RMS(Cart)= 0.0000228755 RMS(Int)= 0.0000837074 + Iter 20: RMS(Cart)= 0.0000140574 RMS(Int)= 0.0000514404 + Iter 21: RMS(Cart)= 0.0000086386 RMS(Int)= 0.0000316118 + Iter 22: RMS(Cart)= 0.0000053087 RMS(Int)= 0.0000194266 + Iter 23: RMS(Cart)= 0.0000032624 RMS(Int)= 0.0000119383 + Iter 24: RMS(Cart)= 0.0000020049 RMS(Int)= 0.0000073366 + Iter 25: RMS(Cart)= 0.0000012321 RMS(Int)= 0.0000045086 + Iter 26: RMS(Cart)= 0.0000007572 RMS(Int)= 0.0000027707 + Iter 27: RMS(Cart)= 0.0000004653 RMS(Int)= 0.0000017027 + Iter 28: RMS(Cart)= 0.0000002859 RMS(Int)= 0.0000010464 + Iter 29: RMS(Cart)= 0.0000001757 RMS(Int)= 0.0000006430 + Iter 30: RMS(Cart)= 0.0000001080 RMS(Int)= 0.0000003952 + Iter 31: RMS(Cart)= 0.0000000664 RMS(Int)= 0.0000002429 + Iter 32: RMS(Cart)= 0.0000000408 RMS(Int)= 0.0000001492 + Iter 33: RMS(Cart)= 0.0000000251 RMS(Int)= 0.0000000917 +CONVERGED +Small eigenvalue found = 1.774e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3992 0.613763 + 2. B(C 2,C 1) 1.3845 0.639464 + 3. B(C 3,C 2) 1.3994 0.618588 + 4. B(C 4,C 3) 1.3932 0.617697 + 5. B(H 5,C 1) 1.0851 0.371614 + 6. B(H 6,C 2) 1.0874 0.370075 + 7. B(H 7,C 4) 1.0836 0.369966 + 8. B(C 8,C 3) 1.5150 0.406218 + 9. B(C 9,C 8) 1.3765 0.837077 + 10. B(H 10,C 9) 1.1270 0.371055 + 11. B(H 11,C 8) 1.0973 0.365559 + 12. B(H 12,C 9) 1.0860 0.371523 + 13. B(C 13,C 0) 1.4976 0.422150 + 14. B(H 14,C 13) 1.0870 0.367544 + 15. B(C 15,C 13) 1.3159 0.827640 + 16. B(H 16,C 15) 1.0830 0.373059 + 17. B(H 17,C 15) 1.0818 0.372062 + 18. B(C 18,C 0) 1.3990 0.611546 + 19. B(C 18,C 4) 1.3837 0.641508 + 20. B(H 19,C 18) 1.0841 0.369934 + 21. A(C 13,C 0,C 18) 119.0350 0.404334 + 22. A(C 1,C 0,C 18) 118.1419 0.432209 + 23. A(C 1,C 0,C 13) 122.8180 0.404593 + 24. A(C 0,C 1,C 2) 120.8183 0.435694 + 25. A(C 0,C 1,H 5) 120.1867 0.354188 + 26. A(C 2,C 1,H 5) 118.9925 0.356662 + 27. A(C 1,C 2,H 6) 119.5835 0.356410 + 28. A(C 1,C 2,C 3) 120.5819 0.436309 + 29. A(C 3,C 2,H 6) 119.8324 0.354409 + 30. A(C 2,C 3,C 8) 120.2463 0.402412 + 31. A(C 4,C 3,C 8) 120.3672 0.402309 + 32. A(C 2,C 3,C 4) 118.7076 0.433598 + 33. A(C 3,C 4,H 7) 119.7694 0.354305 + 34. A(H 7,C 4,C 18) 119.7509 0.356586 + 35. A(C 3,C 4,C 18) 120.4781 0.436447 + 36. A(C 3,C 8,C 9) 121.3129 0.424620 + 37. A(C 3,C 8,H 11) 115.6440 0.329641 + 38. A(C 9,C 8,H 11) 121.5673 0.372427 + 39. A(H 10,C 9,H 12) 114.0154 0.293655 + 40. A(C 8,C 9,H 10) 124.7243 0.373386 + 41. A(C 8,C 9,H 12) 121.2582 0.373467 + 42. A(C 0,C 13,H 14) 114.1134 0.332043 + 43. A(C 0,C 13,C 15) 126.8393 0.426687 + 44. A(H 14,C 13,C 15) 119.0474 0.372047 + 45. A(C 13,C 15,H 16) 123.2194 0.373003 + 46. A(C 13,C 15,H 17) 121.2041 0.372831 + 47. A(H 16,C 15,H 17) 115.5765 0.293972 + 48. A(C 0,C 18,C 4) 121.1272 0.435661 + 49. A(C 0,C 18,H 19) 119.3712 0.353699 + 50. A(C 4,C 18,H 19) 119.4996 0.356581 + 51. D(C 2,C 1,C 0,C 13) -179.8421 0.026035 + 52. D(C 2,C 1,C 0,C 18) -0.6723 0.026035 + 53. D(H 5,C 1,C 0,C 13) -0.4215 0.026035 + 54. D(H 5,C 1,C 0,C 18) 178.7482 0.026035 + 55. D(C 3,C 2,C 1,H 5) 178.5790 0.028408 + 56. D(C 3,C 2,C 1,C 0) -1.9936 0.028408 + 57. D(H 6,C 2,C 1,H 5) -0.8777 0.028408 + 58. D(H 6,C 2,C 1,C 0) 178.5497 0.028408 + 59. D(C 4,C 3,C 2,H 6) -176.1588 0.026471 + 60. D(C 4,C 3,C 2,C 1) 4.3859 0.026471 + 61. D(C 8,C 3,C 2,H 6) -5.5655 0.026471 + 62. D(C 8,C 3,C 2,C 1) 174.9792 0.026471 + 63. D(H 7,C 4,C 3,C 2) 176.2995 0.026390 + 64. D(H 7,C 4,C 3,C 8) 5.7179 0.026390 + 65. D(C 18,C 4,C 3,C 2) -4.1593 0.026390 + 66. D(C 18,C 4,C 3,C 8) -174.7409 0.026390 + 67. D(C 9,C 8,C 3,C 2) -32.7273 0.011328 C + 68. D(C 9,C 8,C 3,C 4) 137.7089 0.011328 + 69. D(H 11,C 8,C 3,C 2) 133.6175 0.011328 + 70. D(H 11,C 8,C 3,C 4) -55.9464 0.011328 + 71. D(H 10,C 9,C 8,C 3) -6.6275 0.051146 + 72. D(H 10,C 9,C 8,H 11) -172.1625 0.051146 + 73. D(H 12,C 9,C 8,C 3) 172.8106 0.051146 + 74. D(H 12,C 9,C 8,H 11) 7.2756 0.051146 + 75. D(H 14,C 13,C 0,C 1) 179.1496 0.012192 + 76. D(H 14,C 13,C 0,C 18) -0.0131 0.012192 + 77. D(C 15,C 13,C 0,C 1) -0.8756 0.012192 + 78. D(C 15,C 13,C 0,C 18) 179.9617 0.012192 + 79. D(H 16,C 15,C 13,C 0) 0.0045 0.049870 + 80. D(H 16,C 15,C 13,H 14) 179.9782 0.049870 + 81. D(H 17,C 15,C 13,C 0) -179.9890 0.049870 + 82. D(H 17,C 15,C 13,H 14) -0.0154 0.049870 + 83. D(C 4,C 18,C 0,C 1) 0.8979 0.025837 + 84. D(H 19,C 18,C 4,C 3) -178.9777 0.028602 + 85. D(H 19,C 18,C 0,C 1) -178.5733 0.025837 + 86. D(H 19,C 18,C 0,C 13) 0.6287 0.025837 + 87. D(C 0,C 18,C 4,C 3) 1.5518 0.028602 + 88. D(C 4,C 18,C 0,C 13) -179.9001 0.025837 + 89. D(C 0,C 18,C 4,H 7) -178.9069 0.028602 + 90. D(H 19,C 18,C 4,H 7) 0.5636 0.028602 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.462159 -1.343538 0.026769 + C -0.823167 -0.790664 0.018375 + C -1.008304 0.575941 0.141083 + C 0.086324 1.429672 0.317922 + C 1.369876 0.889669 0.275390 + H -1.691806 -1.431029 -0.094472 + H -2.014714 0.986428 0.108279 + H 2.231138 1.542951 0.350003 + C -0.112521 2.931465 0.337635 + C -1.091601 3.533481 -0.419885 + H -1.735970 3.001683 -1.176212 + H 0.397993 3.467487 1.147611 + H -1.310342 4.592441 -0.319563 + C 0.714198 -2.813820 -0.106202 + H 1.766337 -3.086696 -0.096384 + C -0.190546 -3.761557 -0.228069 + H -1.255697 -3.566327 -0.245435 + H 0.095275 -4.801014 -0.318253 + C 1.552884 -0.475904 0.148048 + H 2.558485 -0.880668 0.133358 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.873354 -2.538920 0.050587 + 1 C 6.0000 0 12.011 -1.555559 -1.494139 0.034724 + 2 C 6.0000 0 12.011 -1.905419 1.088371 0.266608 + 3 C 6.0000 0 12.011 0.163128 2.701688 0.600786 + 4 C 6.0000 0 12.011 2.588691 1.681232 0.520412 + 5 H 1.0000 0 1.008 -3.197051 -2.704254 -0.178525 + 6 H 1.0000 0 1.008 -3.807258 1.864079 0.204618 + 7 H 1.0000 0 1.008 4.216239 2.915755 0.661410 + 8 C 6.0000 0 12.011 -0.212634 5.539665 0.638038 + 9 C 6.0000 0 12.011 -2.062828 6.677312 -0.793468 + 10 H 1.0000 0 1.008 -3.280508 5.672359 -2.222718 + 11 H 1.0000 0 1.008 0.752098 6.552601 2.168670 + 12 H 1.0000 0 1.008 -2.476187 8.678455 -0.603886 + 13 C 6.0000 0 12.011 1.349638 -5.317349 -0.200693 + 14 H 1.0000 0 1.008 3.337894 -5.833010 -0.182139 + 15 C 6.0000 0 12.011 -0.360081 -7.108313 -0.430988 + 16 H 1.0000 0 1.008 -2.372924 -6.739382 -0.463805 + 17 H 1.0000 0 1.008 0.180044 -9.072601 -0.601410 + 18 C 6.0000 0 12.011 2.934526 -0.899329 0.279771 + 19 H 1.0000 0 1.008 4.834837 -1.664221 0.252010 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.394850163295 0.00000000 0.00000000 + C 2 1 0 1.383683636283 120.89631046 0.00000000 + C 3 2 1 1.392718565167 120.93423990 0.30595337 + C 4 3 2 1.393110758074 118.36050695 358.89187442 + H 2 1 3 1.081432777377 120.02183818 180.18260628 + H 3 2 1 1.082561987464 119.61032331 180.11495124 + H 5 4 3 1.082642276419 119.66223146 181.01775779 + C 4 3 2 1.507196576140 121.17153074 181.25981954 + C 9 4 3 1.310381218681 124.38593686 294.54545787 + H 10 9 4 1.081842482878 122.16702533 2.12755190 + H 9 4 3 1.085904587135 115.62120241 118.00383784 + H 10 9 4 1.081498834856 121.91356271 181.58951020 + C 1 2 3 1.496724479208 122.92316064 180.04299791 + H 14 1 2 1.084430510424 114.15086408 179.68626380 + C 14 1 2 1.313467333970 126.90008330 359.66104527 + H 16 14 1 1.080375942501 123.12758741 0.00000000 + H 16 14 1 1.081104281482 121.27621559 180.01094588 + C 5 4 3 1.382814865752 120.65861482 1.33623957 + H 19 5 4 1.082665623682 119.51751624 179.44754634 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.635884806483 0.00000000 0.00000000 + C 2 1 0 2.614783128564 120.89631046 0.00000000 + C 3 2 1 2.631856669793 120.93423990 0.30595337 + C 4 3 2 2.632597806980 118.36050695 358.89187442 + H 2 1 3 2.043611781489 120.02183818 180.18260628 + H 3 2 1 2.045745679300 119.61032331 180.11495124 + H 5 4 3 2.045897403437 119.66223146 181.01775779 + C 4 3 2 2.848188758889 121.17153074 181.25981954 + C 9 4 3 2.476261634341 124.38593686 294.54545787 + H 10 9 4 2.044386012681 122.16702533 2.12755190 + H 9 4 3 2.052062277254 115.62120241 118.00383784 + H 10 9 4 2.043736612033 121.91356271 181.58951020 + C 1 2 3 2.828399363639 122.92316064 180.04299791 + H 14 1 2 2.049276675971 114.15086408 179.68626380 + C 14 1 2 2.482093547055 126.90008330 359.66104527 + H 16 14 1 2.041614653004 123.12758741 0.00000000 + H 16 14 1 2.042991014211 121.27621559 180.01094588 + C 5 4 3 2.613141390187 120.65861482 1.33623957 + H 19 5 4 2.045941523370 119.51751624 179.44754634 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.8958541490 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.700e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.675080218893 Eh + Energy Change : -379.675080218893 Eh + MAX-DP : 0.058420764083 + RMS-DP : 0.001977915236 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.692669493626 Eh + Energy Change : -0.017589274733 Eh + MAX-DP : 0.056549737694 + RMS-DP : 0.001884644354 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.708124823458 Eh + Energy Change : -0.015455329832 Eh + MAX-DP : 0.157452873001 + RMS-DP : 0.005189211303 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.099943410115 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.771914472181 Eh + Energy Change : -0.063789648723 Eh + MAX-DP : 0.070399001910 + RMS-DP : 0.002238046815 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.040289310876 + DIIS coefficients: + -0.54280 1.54280 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.761139594091 Eh + Energy Change : 0.010774878090 Eh + MAX-DP : 0.017793582692 + RMS-DP : 0.000619274160 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.011518610681 + DIIS coefficients: + -0.02374 -0.27858 1.30231 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.761045699306 Eh + Energy Change : 0.000093894785 Eh + MAX-DP : 0.006689140765 + RMS-DP : 0.000310028980 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004340233577 + DIIS coefficients: + 0.02791 -0.03329 -0.61820 1.62358 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.762284766733 Eh + Energy Change : -0.001239067426 Eh + MAX-DP : 0.004325493606 + RMS-DP : 0.000164485769 + Orbital gradient : 0.001421749881 + Orbital Rotation : 0.001421749881 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.762795250746 Eh + Energy Change : -0.000510484014 Eh + MAX-DP : 0.000930780227 + RMS-DP : 0.000039609306 + Orbital gradient : 0.000239882639 + Orbital Rotation : 0.000287477221 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.762797169842 Eh + Energy Change : -0.000001919096 Eh + MAX-DP : 0.001054520469 + RMS-DP : 0.000041270941 + Orbital gradient : 0.000133189526 + Orbital Rotation : 0.000328261778 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.762797849947 Eh + Energy Change : -0.000000680105 Eh + MAX-DP : 0.000101328659 + RMS-DP : 0.000004396832 + Orbital gradient : 0.000020306229 + Orbital Rotation : 0.000032300419 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.762797863480 Eh + Energy Change : -0.000000013533 Eh + MAX-DP : 0.000033860082 + RMS-DP : 0.000001992888 + Orbital gradient : 0.000012774445 + Orbital Rotation : 0.000022987639 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76279787 Eh -10333.87109 eV + +Components: +Nuclear Repulsion : 450.89585415 Eh 12269.49996 eV +Electronic Energy : -830.65865202 Eh -22603.37105 eV +One Electron Energy: -1409.96045102 Eh -38366.97441 eV +Two Electron Energy: 579.30179901 Eh 15763.60336 eV + +Virial components: +Potential Energy : -756.36983829 Eh -20581.86966 eV +Kinetic Energy : 376.60704043 Eh 10247.99857 eV +Virial Ratio : 2.00837944 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.9486e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1776e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.2385e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 2.4166e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.3094e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039263 -300.3936 + 1 2.0000 -11.038273 -300.3667 + 2 2.0000 -11.031417 -300.1801 + 3 2.0000 -11.029819 -300.1366 + 4 2.0000 -11.028042 -300.0883 + 5 2.0000 -11.027606 -300.0764 + 6 2.0000 -11.027221 -300.0659 + 7 2.0000 -11.026992 -300.0597 + 8 2.0000 -11.018044 -299.8162 + 9 2.0000 -11.016718 -299.7801 + 10 2.0000 -1.103210 -30.0199 + 11 2.0000 -1.024204 -27.8700 + 12 2.0000 -0.976369 -26.5683 + 13 2.0000 -0.957808 -26.0633 + 14 2.0000 -0.913205 -24.8496 + 15 2.0000 -0.794319 -21.6145 + 16 2.0000 -0.777538 -21.1579 + 17 2.0000 -0.723039 -19.6749 + 18 2.0000 -0.708275 -19.2731 + 19 2.0000 -0.637809 -17.3557 + 20 2.0000 -0.592037 -16.1102 + 21 2.0000 -0.585251 -15.9255 + 22 2.0000 -0.568864 -15.4796 + 23 2.0000 -0.537304 -14.6208 + 24 2.0000 -0.529857 -14.4181 + 25 2.0000 -0.524480 -14.2718 + 26 2.0000 -0.489869 -13.3300 + 27 2.0000 -0.465962 -12.6795 + 28 2.0000 -0.451573 -12.2879 + 29 2.0000 -0.425012 -11.5652 + 30 2.0000 -0.413654 -11.2561 + 31 2.0000 -0.365805 -9.9541 + 32 2.0000 -0.310631 -8.4527 + 33 2.0000 -0.283726 -7.7206 + 34 2.0000 -0.235225 -6.4008 + 35 0.0000 0.214165 5.8277 + 36 0.0000 0.272921 7.4266 + 37 0.0000 0.304608 8.2888 + 38 0.0000 0.380361 10.3501 + 39 0.0000 0.521900 14.2016 + 40 0.0000 0.566949 15.4275 + 41 0.0000 0.598511 16.2863 + 42 0.0000 0.611006 16.6263 + 43 0.0000 0.643511 17.5108 + 44 0.0000 0.673183 18.3182 + 45 0.0000 0.675896 18.3921 + 46 0.0000 0.688444 18.7335 + 47 0.0000 0.710351 19.3296 + 48 0.0000 0.720895 19.6166 + 49 0.0000 0.759951 20.6793 + 50 0.0000 0.824834 22.4449 + 51 0.0000 0.862593 23.4723 + 52 0.0000 0.875329 23.8189 + 53 0.0000 0.888006 24.1639 + 54 0.0000 0.930155 25.3108 + 55 0.0000 0.959306 26.1040 + 56 0.0000 0.973112 26.4797 + 57 0.0000 1.043058 28.3830 + 58 0.0000 1.131360 30.7859 + 59 0.0000 1.157448 31.4958 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03926 -11.03827 -11.03142 -11.02982 -11.02804 -11.02761 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.991247 -0.036439 -0.015978 -0.000305 0.008767 -0.009215 + 0C 2s -0.036210 -0.001284 0.005258 -0.000059 0.006517 -0.007370 + 0C 1pz -0.000041 0.000018 -0.000382 0.000001 -0.000063 -0.000324 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-0.065555 0.055965 -0.067593 0.265386 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001373 + 1 C : -0.062622 + 2 C : -0.063276 + 3 C : 0.002441 + 4 C : -0.066542 + 5 H : 0.062422 + 6 H : 0.063581 + 7 H : 0.062307 + 8 C : -0.056027 + 9 C : -0.117325 + 10 H : 0.057321 + 11 H : 0.062429 + 12 H : 0.058072 + 13 C : -0.056451 + 14 H : 0.060075 + 15 C : -0.131684 + 16 H : 0.061566 + 17 H : 0.063771 + 18 C : -0.062145 + 19 H : 0.060714 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117461 s : 3.117461 + pz : 0.993880 p : 2.881166 + px : 0.951915 + py : 0.935371 + 1 C s : 3.126954 s : 3.126954 + pz : 1.000338 p : 2.935668 + px : 0.969064 + py : 0.966266 + 2 C s : 3.128913 s : 3.128913 + pz : 1.001372 p : 2.934363 + px : 0.974716 + py : 0.958275 + 3 C s : 3.122865 s : 3.122865 + pz : 0.984890 p : 2.874694 + px : 0.954612 + py : 0.935192 + 4 C s : 3.125656 s : 3.125656 + pz : 1.005989 p : 2.940886 + px : 0.968621 + py : 0.966276 + 5 H s : 0.937578 s : 0.937578 + 6 H s : 0.936419 s : 0.936419 + 7 H s : 0.937693 s : 0.937693 + 8 C s : 3.158270 s : 3.158270 + pz : 0.986788 p : 2.897757 + px : 0.974242 + py : 0.936727 + 9 C s : 3.169570 s : 3.169570 + pz : 1.003205 p : 2.947754 + px : 0.957839 + py : 0.986710 + 10 H s : 0.942679 s : 0.942679 + 11 H s : 0.937571 s : 0.937571 + 12 H s : 0.941928 s : 0.941928 + 13 C s : 3.133453 s : 3.133453 + pz : 0.992300 p : 2.922997 + px : 0.986761 + py : 0.943936 + 14 H s : 0.939925 s : 0.939925 + 15 C s : 3.141888 s : 3.141888 + pz : 1.011360 p : 2.989796 + px : 0.989198 + py : 0.989238 + 16 H s : 0.938434 s : 0.938434 + 17 H s : 0.936229 s : 0.936229 + 18 C s : 3.127958 s : 3.127958 + pz : 1.001462 p : 2.934188 + px : 0.972688 + py : 0.960037 + 19 H s : 0.939286 s : 0.939286 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0013 B( 0-C , 2-C ) : -0.0584 B( 0-C , 4-C ) : -0.0584 +B( 0-C , 5-H ) : -0.0502 B( 0-C , 13-C ) : 0.8077 B( 0-C , 14-H ) : -0.0527 +B( 0-C , 18-C ) : 1.0068 B( 0-C , 19-H ) : -0.0521 B( 1-C , 2-C ) : 1.0279 +B( 1-C , 3-C ) : -0.0593 B( 1-C , 5-H ) : 0.7878 B( 1-C , 6-H ) : -0.0519 +B( 1-C , 18-C ) : -0.0652 B( 2-C , 3-C ) : 1.0009 B( 2-C , 4-C ) : -0.0649 +B( 2-C , 5-H ) : -0.0529 B( 2-C , 6-H ) : 0.7882 B( 2-C , 8-C ) : -0.0536 +B( 3-C , 4-C ) : 1.0052 B( 3-C , 6-H ) : -0.0512 B( 3-C , 7-H ) : -0.0520 +B( 3-C , 8-C ) : 0.7879 B( 3-C , 9-C ) : -0.0522 B( 3-C , 18-C ) : -0.0602 +B( 4-C , 7-H ) : 0.7891 B( 4-C , 8-C ) : -0.0552 B( 4-C , 18-C ) : 1.0260 +B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0518 B( 8-C , 9-C ) : 1.1594 +B( 8-C , 11-H ) : 0.7732 B( 9-C , 10-H ) : 0.7645 B( 9-C , 12-H ) : 0.7781 +B( 13-C , 14-H ) : 0.7846 B( 13-C , 15-C ) : 1.2052 B( 13-C , 17-H ) : -0.0513 +B( 13-C , 18-C ) : -0.0591 B( 14-H , 15-C ) : -0.0584 B( 15-C , 16-H ) : 0.7836 +B( 15-C , 17-H ) : 0.7882 B( 18-C , 19-H ) : 0.7884 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008165 + 1 C : -0.033260 + 2 C : -0.034733 + 3 C : 0.010336 + 4 C : -0.037097 + 5 H : 0.031058 + 6 H : 0.031756 + 7 H : 0.030406 + 8 C : -0.024254 + 9 C : -0.062823 + 10 H : 0.029952 + 11 H : 0.031114 + 12 H : 0.027989 + 13 C : -0.022682 + 14 H : 0.028476 + 15 C : -0.075900 + 16 H : 0.032277 + 17 H : 0.033272 + 18 C : -0.033220 + 19 H : 0.029168 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013719 s : 3.013719 + pz : 0.993495 p : 2.978116 + px : 1.004351 + py : 0.980269 + 1 C s : 3.009193 s : 3.009193 + pz : 1.001133 p : 3.024067 + px : 1.009654 + py : 1.013280 + 2 C s : 3.011324 s : 3.011324 + pz : 1.002859 p : 3.023409 + px : 1.009893 + py : 1.010657 + 3 C s : 3.018444 s : 3.018444 + pz : 0.985855 p : 2.971220 + px : 1.006017 + py : 0.979348 + 4 C s : 3.007486 s : 3.007486 + pz : 1.006650 p : 3.029611 + px : 1.010030 + py : 1.012931 + 5 H s : 0.968942 s : 0.968942 + 6 H s : 0.968244 s : 0.968244 + 7 H s : 0.969594 s : 0.969594 + 8 C s : 3.041530 s : 3.041530 + pz : 1.003313 p : 2.982725 + px : 0.999786 + py : 0.979625 + 9 C s : 3.040393 s : 3.040393 + pz : 1.020446 p : 3.022429 + px : 0.985935 + py : 1.016048 + 10 H s : 0.970048 s : 0.970048 + 11 H s : 0.968886 s : 0.968886 + 12 H s : 0.972011 s : 0.972011 + 13 C s : 3.014856 s : 3.014856 + pz : 0.992325 p : 3.007826 + px : 1.022413 + py : 0.993088 + 14 H s : 0.971524 s : 0.971524 + 15 C s : 3.009067 s : 3.009067 + pz : 1.012598 p : 3.066832 + px : 1.026413 + py : 1.027822 + 16 H s : 0.967723 s : 0.967723 + 17 H s : 0.966728 s : 0.966728 + 18 C s : 3.010266 s : 3.010266 + pz : 1.002341 p : 3.022954 + px : 1.008397 + py : 1.012216 + 19 H s : 0.970832 s : 0.970832 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3984 B( 0-C , 3-C ) : 0.1079 B( 0-C , 13-C ) : 1.0478 +B( 0-C , 18-C ) : 1.4042 B( 1-C , 2-C ) : 1.4664 B( 1-C , 4-C ) : 0.1067 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4012 B( 2-C , 6-H ) : 0.9780 +B( 2-C , 18-C ) : 0.1073 B( 3-C , 4-C ) : 1.4121 B( 3-C , 8-C ) : 1.0316 +B( 4-C , 7-H ) : 0.9792 B( 4-C , 18-C ) : 1.4578 B( 8-C , 9-C ) : 1.9638 +B( 8-C , 11-H ) : 0.9768 B( 9-C , 10-H ) : 0.9845 B( 9-C , 12-H ) : 0.9867 +B( 13-C , 14-H ) : 0.9760 B( 13-C , 15-C ) : 1.9512 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9841 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03926 -11.03827 -11.03142 -11.02982 -11.02804 -11.02761 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 95.1 2.1 + 2 C s 0.0 0.0 0.0 0.0 2.9 0.2 + 3 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.8 24.5 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.1 73.0 + + 6 7 8 9 10 11 + -11.02722 -11.02699 -11.01804 -11.01672 -1.10321 -1.02420 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.7 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 1.0 + 1 C s 0.1 2.6 0.0 0.0 12.2 1.3 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.4 + 2 C s 0.0 96.7 0.0 0.0 11.9 2.8 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.5 + 2 C py 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C s 0.0 0.0 0.0 0.0 14.0 12.6 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.2 + 4 C s 74.3 0.3 0.0 0.0 12.0 2.8 + 4 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.8 + 5 H s 0.0 0.0 0.0 0.0 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0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.1 0.6 1.2 0.5 0.3 1.8 + 0 C px 0.0 0.3 3.6 0.9 16.7 2.1 + 0 C py 0.4 4.2 3.7 0.4 1.2 11.7 + 1 C s 0.9 0.6 1.0 1.1 0.0 3.1 + 1 C px 7.1 0.2 0.0 0.0 3.1 9.7 + 1 C py 3.9 1.9 3.5 0.8 9.3 2.1 + 2 C s 0.9 0.8 1.1 0.8 0.2 2.6 + 2 C pz 0.1 0.0 0.0 0.1 0.1 0.0 + 2 C px 1.4 3.4 0.1 1.9 0.3 10.0 + 2 C py 7.1 2.3 0.0 5.7 9.5 0.5 + 3 C s 10.2 0.1 0.3 0.1 0.2 2.4 + 3 C pz 0.1 0.3 0.2 0.2 0.0 0.1 + 3 C px 0.0 0.2 4.2 10.1 11.2 0.0 + 3 C py 2.1 4.3 1.9 1.8 0.2 10.4 + 4 C s 1.0 0.6 3.5 0.2 0.2 2.7 + 4 C pz 0.0 0.0 0.0 0.1 0.0 0.1 + 4 C px 3.4 1.1 2.9 0.6 7.6 4.4 + 4 C py 5.5 3.4 0.9 6.6 3.3 5.3 + 5 H s 1.1 0.0 1.6 0.0 0.0 2.3 + 6 H s 0.1 1.7 0.3 0.0 0.1 2.0 + 7 H s 0.1 0.0 0.3 0.6 0.2 1.7 + 8 C s 0.0 1.5 3.2 0.3 0.3 0.3 + 8 C pz 0.7 3.3 5.5 1.3 0.3 0.0 + 8 C px 0.0 6.0 7.1 3.1 0.9 0.2 + 8 C py 11.4 6.1 0.1 0.7 0.1 1.7 + 9 C s 0.3 2.8 2.2 0.9 0.2 0.0 + 9 C pz 2.1 4.9 1.5 1.1 0.1 0.2 + 9 C px 0.9 7.0 3.7 1.5 0.2 0.1 + 9 C py 5.3 0.7 5.2 0.5 0.3 0.1 +10 H s 2.4 1.2 0.0 0.1 0.0 0.1 +11 H s 2.2 0.1 2.1 0.4 0.2 0.0 +12 H s 3.2 0.0 1.3 0.0 0.0 0.0 +13 C s 0.1 0.9 0.7 5.6 1.5 0.1 +13 C pz 0.0 0.0 0.1 0.2 0.0 0.1 +13 C px 0.3 8.3 2.4 8.9 7.1 0.1 +13 C py 1.0 2.7 9.3 12.6 1.7 4.8 +14 H s 0.1 3.4 3.5 0.2 1.1 0.0 +15 C s 0.1 0.4 0.3 7.0 2.3 0.4 +15 C pz 0.0 0.0 0.0 0.1 0.1 0.0 +15 C px 0.6 1.9 9.4 10.6 1.7 1.9 +15 C py 0.8 7.7 1.0 8.1 3.8 0.1 +16 H s 0.1 2.7 4.4 0.6 0.0 0.5 +17 H s 0.8 3.6 2.2 0.1 0.2 0.1 +18 C s 0.8 0.7 0.0 2.2 0.7 2.2 +18 C pz 0.1 0.0 0.1 0.0 0.1 0.0 +18 C px 4.1 1.5 0.0 0.0 5.3 6.9 +18 C py 7.4 4.9 3.9 1.3 7.7 3.2 +19 H s 0.9 1.3 0.1 0.0 0.1 2.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9986 6.0000 0.0014 3.9795 3.9795 -0.0000 + 1 C 6.0626 6.0000 -0.0626 3.9785 3.9785 0.0000 + 2 C 6.0633 6.0000 -0.0633 3.9769 3.9769 -0.0000 + 3 C 5.9976 6.0000 0.0024 3.9775 3.9775 -0.0000 + 4 C 6.0665 6.0000 -0.0665 3.9786 3.9786 0.0000 + 5 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 6 H 0.9364 1.0000 0.0636 0.9960 0.9960 -0.0000 + 7 H 0.9377 1.0000 0.0623 0.9961 0.9961 0.0000 + 8 C 6.0560 6.0000 -0.0560 3.9655 3.9655 0.0000 + 9 C 6.1173 6.0000 -0.1173 3.9647 3.9647 -0.0000 + 10 H 0.9427 1.0000 0.0573 0.9967 0.9967 -0.0000 + 11 H 0.9376 1.0000 0.0624 0.9961 0.9961 -0.0000 + 12 H 0.9419 1.0000 0.0581 0.9966 0.9966 -0.0000 + 13 C 6.0565 6.0000 -0.0565 3.9759 3.9759 -0.0000 + 14 H 0.9399 1.0000 0.0601 0.9964 0.9964 -0.0000 + 15 C 6.1317 6.0000 -0.1317 3.9749 3.9749 -0.0000 + 16 H 0.9384 1.0000 0.0616 0.9962 0.9962 -0.0000 + 17 H 0.9362 1.0000 0.0638 0.9959 0.9959 -0.0000 + 18 C 6.0621 6.0000 -0.0621 3.9781 3.9781 0.0000 + 19 H 0.9393 1.0000 0.0607 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3893 B( 0-C , 3-C ) : 0.1081 B( 0-C , 13-C ) : 1.0339 +B( 0-C , 18-C ) : 1.3949 B( 1-C , 2-C ) : 1.4571 B( 1-C , 4-C ) : 0.1065 +B( 1-C , 5-H ) : 0.9690 B( 2-C , 3-C ) : 1.3916 B( 2-C , 6-H ) : 0.9694 +B( 2-C , 18-C ) : 0.1071 B( 3-C , 4-C ) : 1.4030 B( 3-C , 8-C ) : 1.0158 +B( 4-C , 7-H ) : 0.9709 B( 4-C , 18-C ) : 1.4487 B( 8-C , 9-C ) : 1.9486 +B( 8-C , 11-H ) : 0.9662 B( 9-C , 10-H ) : 0.9740 B( 9-C , 12-H ) : 0.9763 +B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-C ) : 1.9433 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.070 sec +Sum of individual times .... 6.875 sec ( 97.2%) + +Fock matrix formation .... 6.858 sec ( 97.0%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.762797866428 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000163594 -0.001887831 -0.000079211 + 2 C : -0.000376678 -0.000256196 0.000058681 + 3 C : -0.002041625 0.001924355 -0.004460191 + 4 C : 0.000576528 -0.012784525 0.022896292 + 5 C : 0.000631205 0.003159284 -0.007770262 + 6 H : -0.003028359 -0.001505735 -0.000065999 + 7 H : -0.004917699 0.001883388 -0.001782825 + 8 H : 0.000880732 0.000422572 -0.000604267 + 9 C : 0.077683823 -0.018835660 0.027267237 + 10 C : -0.041352496 0.039103130 -0.026674107 + 11 H : -0.026790431 -0.012524427 -0.025408160 + 12 H : -0.000985232 -0.001547414 0.016449218 + 13 H : -0.003499960 0.001789444 0.000011020 + 14 C : 0.000913046 0.001815550 0.000142434 + 15 H : 0.002349181 -0.000279238 0.000042751 + 16 C : -0.000810684 -0.002132438 -0.000258067 + 17 H : -0.002494543 0.000239806 -0.000119113 + 18 H : 0.000205037 -0.000544260 -0.000016654 + 19 C : 0.001842063 0.002072779 0.000036717 + 20 H : 0.001379685 -0.000112583 0.000334505 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1172970509 +RMS gradient ... 0.0151429842 +MAX gradient ... 0.0776838234 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.909 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.759 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.762797866 Eh +Current gradient norm .... 0.117297051 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.931808759 +Lowest eigenvalues of augmented Hessian: + -0.023527609 0.012113244 0.020796542 0.021481459 0.023222172 +Length of the computed step .... 0.389510862 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.023528 + iter: 1 x= -0.034338 g= 5.709358 f(x)= 0.061719 + iter: 2 x= -0.040282 g= 2.921343 f(x)= 0.017366 + iter: 3 x= -0.041422 g= 2.151047 f(x)= 0.002452 + iter: 4 x= -0.041455 g= 2.036630 f(x)= 0.000066 + iter: 5 x= -0.041455 g= 2.033502 f(x)= 0.000000 + iter: 6 x= -0.041455 g= 2.033499 f(x)= 0.000000 + iter: 7 x= -0.041455 g= 2.033499 f(x)= -0.000000 +The output lambda is .... -0.041455 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0567564224 RMS(Int)= 0.0314945905 + Iter 1: RMS(Cart)= 0.0034337052 RMS(Int)= 0.0014254877 + Iter 2: RMS(Cart)= 0.0002108009 RMS(Int)= 0.0001578325 + Iter 3: RMS(Cart)= 0.0000214290 RMS(Int)= 0.0000139578 + Iter 4: RMS(Cart)= 0.0000020461 RMS(Int)= 0.0000016203 + Iter 5: RMS(Cart)= 0.0000002070 RMS(Int)= 0.0000001501 + Iter 6: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000170 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001249313 RMS(Int)= 0.0003881942 + Iter 1: RMS(Cart)= 0.0000655728 RMS(Int)= 0.0002037552 + Iter 2: RMS(Cart)= 0.0000344178 RMS(Int)= 0.0001069478 + Iter 3: RMS(Cart)= 0.0000180654 RMS(Int)= 0.0000561355 + Iter 4: RMS(Cart)= 0.0000094823 RMS(Int)= 0.0000294648 + Iter 5: RMS(Cart)= 0.0000049771 RMS(Int)= 0.0000154657 + Iter 6: RMS(Cart)= 0.0000026124 RMS(Int)= 0.0000081178 + Iter 7: RMS(Cart)= 0.0000013712 RMS(Int)= 0.0000042609 + Iter 8: RMS(Cart)= 0.0000007197 RMS(Int)= 0.0000022365 + Iter 9: RMS(Cart)= 0.0000003778 RMS(Int)= 0.0000011739 + Iter 10: RMS(Cart)= 0.0000001983 RMS(Int)= 0.0000006162 + Iter 11: RMS(Cart)= 0.0000001041 RMS(Int)= 0.0000003234 + Iter 12: RMS(Cart)= 0.0000000546 RMS(Int)= 0.0000001698 + Iter 13: RMS(Cart)= 0.0000000287 RMS(Int)= 0.0000000891 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0110074515 0.0001000000 NO + MAX gradient 0.0920186692 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1502679232 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0698 Max(Angles) 1.91 + Max(Dihed) 8.61 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3992 0.004042 -0.0034 1.3958 + 2. B(C 2,C 1) 1.3845 0.002065 -0.0017 1.3829 + 3. B(C 3,C 2) 1.3994 0.004401 -0.0036 1.3958 + 4. B(C 4,C 3) 1.3932 -0.000504 0.0005 1.3936 + 5. B(H 5,C 1) 1.0851 0.003320 -0.0043 1.0807 + 6. B(H 6,C 2) 1.0874 0.005316 -0.0069 1.0805 + 7. B(H 7,C 4) 1.0836 0.000913 -0.0012 1.0824 + 8. B(C 8,C 3) 1.5150 0.007143 -0.0087 1.5064 + 9. B(C 9,C 8) 1.3765 0.092019 -0.0698 1.3068 + 10. B(H 10,C 9) 1.1270 0.038280 -0.0569 1.0700 + 11. B(H 11,C 8) 1.0973 0.010928 -0.0147 1.0825 + 12. B(H 12,C 9) 1.0860 0.002451 -0.0032 1.0828 + 13. B(C 13,C 0) 1.4976 0.000930 -0.0011 1.4966 + 14. B(H 14,C 13) 1.0870 0.002344 -0.0031 1.0839 + 15. B(C 15,C 13) 1.3159 0.003923 -0.0024 1.3135 + 16. B(H 16,C 15) 1.0830 0.002498 -0.0032 1.0798 + 17. B(H 17,C 15) 1.0818 0.000579 -0.0007 1.0811 + 18. B(C 18,C 0) 1.3990 0.004988 -0.0041 1.3949 + 19. B(C 18,C 4) 1.3837 0.000462 -0.0003 1.3833 + 20. B(H 19,C 18) 1.0841 0.001317 -0.0017 1.0824 + 21. A(C 13,C 0,C 18) 119.04 -0.000408 0.06 119.09 + 22. A(C 1,C 0,C 18) 118.14 0.000973 -0.13 118.01 + 23. A(C 1,C 0,C 13) 122.82 -0.000572 0.08 122.89 + 24. A(C 0,C 1,C 2) 120.82 -0.001196 0.14 120.95 + 25. A(C 0,C 1,H 5) 120.19 0.001203 -0.16 120.03 + 26. A(C 2,C 1,H 5) 118.99 -0.000009 0.02 119.01 + 27. A(C 1,C 2,H 6) 119.58 0.000751 -0.09 119.50 + 28. A(C 1,C 2,C 3) 120.58 -0.002139 0.26 120.84 + 29. A(C 3,C 2,H 6) 119.83 0.001390 -0.18 119.65 + 30. A(C 2,C 3,C 8) 120.25 -0.005525 0.84 121.09 + 31. A(C 4,C 3,C 8) 120.37 0.000874 -0.00 120.36 + 32. A(C 2,C 3,C 4) 118.71 0.003944 -0.41 118.30 + 33. A(C 3,C 4,H 7) 119.77 0.001153 -0.16 119.61 + 34. A(H 7,C 4,C 18) 119.75 0.000665 -0.09 119.66 + 35. A(C 3,C 4,C 18) 120.48 -0.001820 0.25 120.73 + 36. A(C 3,C 8,C 9) 121.31 -0.012175 1.91 123.23 + 37. A(C 3,C 8,H 11) 115.64 -0.000445 0.54 116.19 + 38. A(C 9,C 8,H 11) 121.57 0.010460 -1.17 120.40 + 39. A(H 10,C 9,H 12) 114.02 -0.006576 1.09 115.11 + 40. A(C 8,C 9,H 10) 124.72 0.008335 -1.28 123.45 + 41. A(C 8,C 9,H 12) 121.26 -0.001788 0.21 121.47 + 42. A(C 0,C 13,H 14) 114.11 -0.000164 0.03 114.14 + 43. A(C 0,C 13,C 15) 126.84 -0.000330 0.04 126.88 + 44. A(H 14,C 13,C 15) 119.05 0.000493 -0.07 118.98 + 45. A(C 13,C 15,H 16) 123.22 0.000339 -0.05 123.17 + 46. A(C 13,C 15,H 17) 121.20 -0.000226 0.03 121.23 + 47. A(H 16,C 15,H 17) 115.58 -0.000113 0.02 115.59 + 48. A(C 0,C 18,C 4) 121.13 0.000063 0.00 121.13 + 49. A(C 0,C 18,H 19) 119.37 0.000417 -0.07 119.31 + 50. A(C 4,C 18,H 19) 119.50 -0.000482 0.06 119.56 + 51. D(C 2,C 1,C 0,C 13) -179.84 0.000079 -0.07 -179.91 + 52. D(C 2,C 1,C 0,C 18) -0.67 -0.000468 0.34 -0.34 + 53. D(H 5,C 1,C 0,C 13) -0.42 -0.000225 0.16 -0.27 + 54. D(H 5,C 1,C 0,C 18) 178.75 -0.000772 0.56 179.31 + 55. D(C 3,C 2,C 1,H 5) 178.58 -0.000639 0.41 178.99 + 56. D(C 3,C 2,C 1,C 0) -1.99 -0.000932 0.63 -1.36 + 57. D(H 6,C 2,C 1,H 5) -0.88 -0.000817 0.65 -0.22 + 58. D(H 6,C 2,C 1,C 0) 178.55 -0.001110 0.88 179.43 + 59. D(C 4,C 3,C 2,H 6) -176.16 0.002839 -1.88 -178.04 + 60. D(C 4,C 3,C 2,C 1) 4.39 0.002664 -1.63 2.75 + 61. D(C 8,C 3,C 2,H 6) -5.57 -0.001924 1.03 -4.53 + 62. D(C 8,C 3,C 2,C 1) 174.98 -0.002099 1.28 176.26 + 63. D(H 7,C 4,C 3,C 2) 176.30 -0.002512 1.51 177.80 + 64. D(H 7,C 4,C 3,C 8) 5.72 0.002876 -1.49 4.23 + 65. D(C 18,C 4,C 3,C 2) -4.16 -0.002708 1.64 -2.52 + 66. D(C 18,C 4,C 3,C 8) -174.74 0.002680 -1.35 -176.10 + 67. D(C 9,C 8,C 3,C 2) -32.73 0.005126 -0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 137.71 0.000560 2.92 140.63 + 69. D(H 11,C 8,C 3,C 2) 133.62 -0.003131 5.69 139.31 + 70. D(H 11,C 8,C 3,C 4) -55.95 -0.007697 8.61 -47.34 + 71. D(H 10,C 9,C 8,C 3) -6.63 -0.003161 1.48 -5.15 + 72. D(H 10,C 9,C 8,H 11) -172.16 0.007320 -4.81 -176.98 + 73. D(H 12,C 9,C 8,C 3) 172.81 -0.006970 4.53 177.34 + 74. D(H 12,C 9,C 8,H 11) 7.28 0.003510 -1.76 5.52 + 75. D(H 14,C 13,C 0,C 1) 179.15 -0.000231 0.16 179.31 + 76. D(H 14,C 13,C 0,C 18) -0.01 0.000311 -0.25 -0.26 + 77. D(C 15,C 13,C 0,C 1) -0.88 -0.000209 0.14 -0.73 + 78. D(C 15,C 13,C 0,C 18) 179.96 0.000332 -0.27 179.69 + 79. D(H 16,C 15,C 13,C 0) 0.00 0.000038 -0.02 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000060 -0.04 179.94 + 81. D(H 17,C 15,C 13,C 0) -179.99 0.000014 -0.01 -180.00 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000036 -0.02 -0.04 + 83. D(C 4,C 18,C 0,C 1) 0.90 0.000450 -0.33 0.57 + 84. D(H 19,C 18,C 4,C 3) -178.98 0.000823 -0.54 -179.52 + 85. D(H 19,C 18,C 0,C 1) -178.57 0.000716 -0.45 -179.03 + 86. D(H 19,C 18,C 0,C 13) 0.63 0.000188 -0.06 0.57 + 87. D(C 0,C 18,C 4,C 3) 1.55 0.001084 -0.66 0.89 + 88. D(C 4,C 18,C 0,C 13) -179.90 -0.000078 0.06 -179.84 + 89. D(C 0,C 18,C 4,H 7) -178.91 0.000890 -0.53 -179.44 + 90. D(H 19,C 18,C 4,H 7) 0.56 0.000629 -0.40 0.16 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.455630 -1.344614 0.021268 + C -0.829847 -0.801116 -0.000969 + C -1.027319 0.563073 0.110130 + C 0.052841 1.431447 0.275870 + C 1.338863 0.894471 0.267714 + H -1.688658 -1.447768 -0.111874 + H -2.032074 0.959285 0.080817 + H 2.193621 1.552290 0.358415 + C -0.148310 2.923834 0.313761 + C -1.079001 3.536600 -0.368874 + H -1.719394 3.041443 -1.068671 + H 0.438353 3.465073 1.045047 + H -1.226918 4.606190 -0.288332 + C 0.719464 -2.812966 -0.097380 + H 1.770315 -3.077776 -0.074892 + C -0.174786 -3.767159 -0.220325 + H -1.237931 -3.580368 -0.249239 + H 0.119467 -4.804390 -0.299433 + C 1.534448 -0.470052 0.151654 + H 2.541236 -0.867497 0.155313 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.861016 -2.540951 0.040191 + 1 C 6.0000 0 12.011 -1.568184 -1.513890 -0.001832 + 2 C 6.0000 0 12.011 -1.941351 1.064053 0.208116 + 3 C 6.0000 0 12.011 0.099855 2.705043 0.521319 + 4 C 6.0000 0 12.011 2.530085 1.690305 0.505907 + 5 H 1.0000 0 1.008 -3.191101 -2.735884 -0.211411 + 6 H 1.0000 0 1.008 -3.840064 1.812787 0.152722 + 7 H 1.0000 0 1.008 4.145342 2.933404 0.677305 + 8 C 6.0000 0 12.011 -0.280266 5.525245 0.592922 + 9 C 6.0000 0 12.011 -2.039017 6.683205 -0.697071 + 10 H 1.0000 0 1.008 -3.249183 5.747494 -2.019496 + 11 H 1.0000 0 1.008 0.828367 6.548038 1.974852 + 12 H 1.0000 0 1.008 -2.318539 8.704437 -0.544869 + 13 C 6.0000 0 12.011 1.359591 -5.315735 -0.184021 + 14 H 1.0000 0 1.008 3.345410 -5.816153 -0.141525 + 15 C 6.0000 0 12.011 -0.330298 -7.118899 -0.416353 + 16 H 1.0000 0 1.008 -2.339351 -6.765914 -0.470993 + 17 H 1.0000 0 1.008 0.225761 -9.078982 -0.565847 + 18 C 6.0000 0 12.011 2.899687 -0.888270 0.286584 + 19 H 1.0000 0 1.008 4.802240 -1.639331 0.293500 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395828151808 0.00000000 0.00000000 + C 2 1 0 1.382876933051 120.95328638 0.00000000 + C 3 2 1 1.395810731581 120.84758576 358.64124996 + C 4 3 2 1.393651228062 118.27424792 2.76457646 + H 2 1 3 1.080746857249 120.03182884 179.64922415 + H 3 2 1 1.080452474346 119.49630601 179.43195690 + H 5 4 3 1.082387817737 119.60729622 177.79153288 + C 4 3 2 1.506358677030 121.06487940 176.25853973 + C 9 4 3 1.306773918878 123.12929096 327.27272200 + H 10 9 4 1.070046691529 123.42728701 354.81652057 + H 9 4 3 1.082539748992 116.10128523 139.35007508 + H 10 9 4 1.082768719407 121.44262669 177.30965134 + C 1 2 3 1.496577658135 122.89634807 180.08577684 + H 14 1 2 1.083935566366 114.13968877 179.30936778 + C 14 1 2 1.313500716766 126.88051923 359.26739614 + H 16 14 1 1.079816945376 123.17136307 0.00000000 + H 16 14 1 1.081060454894 121.23416078 180.00386037 + C 5 4 3 1.383346279118 120.73155724 357.47027749 + H 19 5 4 1.082403151192 119.56530225 180.48419743 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637732936935 0.00000000 0.00000000 + C 2 1 0 2.613258680382 120.95328638 0.00000000 + C 3 2 1 2.637700017476 120.84758576 358.64124996 + C 4 3 2 2.633619147240 118.27424792 2.76457646 + H 2 1 3 2.042315580296 120.03182884 179.64922415 + H 3 2 1 2.041759277232 119.49630601 179.43195690 + H 5 4 3 2.045416546215 119.60729622 177.79153288 + C 4 3 2 2.846605359042 121.06487940 176.25853973 + C 9 4 3 2.469444825631 123.12929096 327.27272200 + H 10 9 4 2.022095197498 123.42728701 354.81652057 + H 9 4 3 2.045703654679 116.10128523 139.35007508 + H 10 9 4 2.046136346056 121.44262669 177.30965134 + C 1 2 3 2.828121912020 122.89634807 180.08577684 + H 14 1 2 2.048341367248 114.13968877 179.30936778 + C 14 1 2 2.482156631396 126.88051923 359.26739614 + H 16 14 1 2.040558301527 123.17136307 0.00000000 + H 16 14 1 2.042908193962 121.23416078 180.00386037 + C 5 4 3 2.614145615913 120.73155724 357.47027749 + H 19 5 4 2.045445522246 119.56530225 180.48419743 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7708742872 0.000000000000 0.00711275 0.00037832 0.0208854 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77155220 -0.0006779147 0.002404 0.002404 0.023131 0.001201 + *** Restarting incremental Fock matrix formation *** + 2 -379.77380241 -0.0022502067 0.002932 0.003610 0.009960 0.000481 + 3 -379.77411096 -0.0003085532 0.001332 0.002740 0.006262 0.000306 + 4 -379.77416906 -0.0000580969 0.000160 0.000238 0.001194 0.000045 + 5 -379.77417026 -0.0000012008 0.000097 0.000087 0.000503 0.000018 + 6 -379.77417055 -0.0000002931 0.000017 0.000028 0.000141 0.000005 + 7 -379.77417057 -0.0000000146 0.000007 0.000013 0.000035 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77417057 Eh -10334.18056 eV + Last Energy change ... -1.4110e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2611e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.774170568578 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000330585 0.000550556 0.000083273 + 2 C : -0.000304441 -0.001032083 -0.000053839 + 3 C : -0.003285428 0.001488898 -0.003166937 + 4 C : -0.003125100 -0.004081416 0.014561086 + 5 C : 0.000585499 0.001400688 -0.005629113 + 6 H : 0.000389117 0.000485694 0.000165413 + 7 H : 0.001275246 -0.000432168 -0.000641758 + 8 H : -0.000120103 -0.000199231 -0.000365918 + 9 C : 0.009434834 0.015003180 -0.015326738 + 10 C : -0.003502527 -0.017781299 0.000624776 + 11 H : 0.005285825 0.006721481 0.006230250 + 12 H : -0.006823117 -0.002336491 0.004113232 + 13 H : 0.000128850 0.001023399 -0.000584567 + 14 C : 0.000568505 -0.000259001 -0.000007530 + 15 H : -0.000399574 0.000167352 0.000014338 + 16 C : -0.000616295 0.000227929 -0.000035590 + 17 H : 0.000493125 -0.000156756 -0.000002112 + 18 H : 0.000031341 0.000071239 0.000013130 + 19 C : -0.000155757 -0.000903069 -0.000067330 + 20 H : -0.000190584 0.000041100 0.000075932 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0369078336 +RMS gradient ... 0.0047647808 +MAX gradient ... 0.0177812993 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.904 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.755 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.774170569 Eh +Current gradient norm .... 0.036907834 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.919175888 +Lowest eigenvalues of augmented Hessian: + -0.004644427 0.012113230 0.020766621 0.021428655 0.023041668 +Length of the computed step .... 0.428478698 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.004644 + iter: 1 x= -0.010333 g= 16.453423 f(x)= 0.093594 + iter: 2 x= -0.013558 g= 8.288657 f(x)= 0.026735 + iter: 3 x= -0.014231 g= 5.967604 f(x)= 0.004016 + iter: 4 x= -0.014254 g= 5.596438 f(x)= 0.000127 + iter: 5 x= -0.014254 g= 5.584497 f(x)= 0.000000 + iter: 6 x= -0.014254 g= 5.584485 f(x)= 0.000000 + iter: 7 x= -0.014254 g= 5.584485 f(x)= 0.000000 +The output lambda is .... -0.014254 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0532742738 RMS(Int)= 1.7442929483 + Iter 1: RMS(Cart)= 0.0031850740 RMS(Int)= 0.0019528053 + Iter 2: RMS(Cart)= 0.0003302122 RMS(Int)= 0.0002511183 + Iter 3: RMS(Cart)= 0.0000477663 RMS(Int)= 0.0000338751 + Iter 4: RMS(Cart)= 0.0000054856 RMS(Int)= 0.0000045688 + Iter 5: RMS(Cart)= 0.0000008197 RMS(Int)= 0.0000006064 + Iter 6: RMS(Cart)= 0.0000000975 RMS(Int)= 0.0000000799 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001846039 RMS(Int)= 0.0006372802 + Iter 1: RMS(Cart)= 0.0001003314 RMS(Int)= 0.0003463652 + Iter 2: RMS(Cart)= 0.0000545307 RMS(Int)= 0.0001882532 + Iter 3: RMS(Cart)= 0.0000296380 RMS(Int)= 0.0001023182 + Iter 4: RMS(Cart)= 0.0000161087 RMS(Int)= 0.0000556115 + Iter 5: RMS(Cart)= 0.0000087553 RMS(Int)= 0.0000302257 + Iter 6: RMS(Cart)= 0.0000047586 RMS(Int)= 0.0000164282 + Iter 7: RMS(Cart)= 0.0000025864 RMS(Int)= 0.0000089290 + Iter 8: RMS(Cart)= 0.0000014058 RMS(Int)= 0.0000048531 + Iter 9: RMS(Cart)= 0.0000007641 RMS(Int)= 0.0000026377 + Iter 10: RMS(Cart)= 0.0000004153 RMS(Int)= 0.0000014336 + Iter 11: RMS(Cart)= 0.0000002257 RMS(Int)= 0.0000007792 + Iter 12: RMS(Cart)= 0.0000001227 RMS(Int)= 0.0000004235 + Iter 13: RMS(Cart)= 0.0000000667 RMS(Int)= 0.0000002302 + Iter 14: RMS(Cart)= 0.0000000362 RMS(Int)= 0.0000001251 + Iter 15: RMS(Cart)= 0.0000000197 RMS(Int)= 0.0000000680 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0113727021 0.0000050000 NO + RMS gradient 0.0020668041 0.0001000000 NO + MAX gradient 0.0103482617 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1956688677 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0140 Max(Angles) 1.45 + Max(Dihed) 11.21 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3958 0.000231 -0.0002 1.3956 + 2. B(C 2,C 1) 1.3829 0.000351 -0.0003 1.3825 + 3. B(C 3,C 2) 1.3958 0.001184 -0.0012 1.3946 + 4. B(C 4,C 3) 1.3937 -0.000075 -0.0000 1.3936 + 5. B(H 5,C 1) 1.0807 -0.000617 0.0007 1.0814 + 6. B(H 6,C 2) 1.0805 -0.001327 0.0015 1.0820 + 7. B(H 7,C 4) 1.0824 -0.000247 0.0003 1.0827 + 8. B(C 8,C 3) 1.5064 0.001877 -0.0026 1.5037 + 9. B(C 9,C 8) 1.3068 -0.009344 0.0047 1.3115 + 10. B(H 10,C 9) 1.0700 -0.010348 0.0140 1.0841 + 11. B(H 11,C 8) 1.0825 -0.002087 0.0024 1.0849 + 12. B(H 12,C 9) 1.0828 0.000950 -0.0014 1.0814 + 13. B(C 13,C 0) 1.4966 -0.000035 0.0000 1.4966 + 14. B(H 14,C 13) 1.0839 -0.000428 0.0005 1.0844 + 15. B(C 15,C 13) 1.3135 -0.000039 -0.0001 1.3134 + 16. B(H 16,C 15) 1.0798 -0.000513 0.0006 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000061 0.0001 1.0811 + 18. B(C 18,C 0) 1.3949 -0.000270 0.0002 1.3951 + 19. B(C 18,C 4) 1.3833 0.000452 -0.0004 1.3830 + 20. B(H 19,C 18) 1.0824 -0.000192 0.0002 1.0826 + 21. A(C 13,C 0,C 18) 119.09 -0.000350 0.04 119.13 + 22. A(C 1,C 0,C 18) 118.01 0.000487 -0.04 117.97 + 23. A(C 1,C 0,C 13) 122.90 -0.000139 0.01 122.90 + 24. A(C 0,C 1,C 2) 120.95 -0.000108 0.03 120.98 + 25. A(C 0,C 1,H 5) 120.03 0.000212 -0.04 119.99 + 26. A(C 2,C 1,H 5) 119.01 -0.000105 0.01 119.03 + 27. A(C 1,C 2,H 6) 119.50 0.000348 -0.03 119.46 + 28. A(C 1,C 2,C 3) 120.85 -0.000715 0.08 120.92 + 29. A(C 3,C 2,H 6) 119.65 0.000366 -0.04 119.61 + 30. A(C 2,C 3,C 8) 121.06 -0.002033 0.50 121.56 + 31. A(C 4,C 3,C 8) 120.34 0.000981 0.06 120.40 + 32. A(C 2,C 3,C 4) 118.27 0.000732 0.02 118.29 + 33. A(C 3,C 4,H 7) 119.61 0.000396 -0.05 119.56 + 34. A(H 7,C 4,C 18) 119.66 0.000190 -0.01 119.65 + 35. A(C 3,C 4,C 18) 120.73 -0.000588 0.06 120.80 + 36. A(C 3,C 8,C 9) 123.13 -0.006977 1.45 124.58 + 37. A(C 3,C 8,H 11) 116.10 0.003176 0.07 116.17 + 38. A(C 9,C 8,H 11) 120.29 0.003058 0.06 120.35 + 39. A(H 10,C 9,H 12) 115.09 -0.001647 0.32 115.41 + 40. A(C 8,C 9,H 10) 123.43 0.002796 -0.49 122.94 + 41. A(C 8,C 9,H 12) 121.44 -0.001171 0.16 121.61 + 42. A(C 0,C 13,H 14) 114.14 -0.000038 0.01 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000061 0.01 126.89 + 44. A(H 14,C 13,C 15) 118.98 0.000099 -0.02 118.96 + 45. A(C 13,C 15,H 16) 123.17 0.000130 -0.02 123.15 + 46. A(C 13,C 15,H 17) 121.23 -0.000116 0.02 121.25 + 47. A(H 16,C 15,H 17) 115.59 -0.000014 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000121 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.31 -0.000089 0.00 119.31 + 50. A(C 4,C 18,H 19) 119.57 -0.000034 0.00 119.57 + 51. D(C 2,C 1,C 0,C 13) -179.91 0.000032 -0.08 -179.99 + 52. D(C 2,C 1,C 0,C 18) -0.34 -0.000322 0.46 0.12 + 53. D(H 5,C 1,C 0,C 13) -0.26 -0.000176 0.21 -0.06 + 54. D(H 5,C 1,C 0,C 18) 179.31 -0.000531 0.74 180.05 + 55. D(C 3,C 2,C 1,H 5) 178.99 -0.000461 0.56 179.55 + 56. D(C 3,C 2,C 1,C 0) -1.36 -0.000666 0.84 -0.52 + 57. D(H 6,C 2,C 1,H 5) -0.22 -0.000425 0.57 0.35 + 58. D(H 6,C 2,C 1,C 0) 179.43 -0.000630 0.85 180.28 + 59. D(C 4,C 3,C 2,H 6) -178.03 0.001649 -2.15 -180.17 + 60. D(C 4,C 3,C 2,C 1) 2.76 0.001685 -2.14 0.63 + 61. D(C 8,C 3,C 2,H 6) -4.53 -0.001499 1.84 -2.69 + 62. D(C 8,C 3,C 2,C 1) 176.26 -0.001463 1.85 178.11 + 63. D(H 7,C 4,C 3,C 2) 177.79 -0.001529 1.92 179.71 + 64. D(H 7,C 4,C 3,C 8) 4.25 0.001798 -2.12 2.13 + 65. D(C 18,C 4,C 3,C 2) -2.53 -0.001711 2.15 -0.38 + 66. D(C 18,C 4,C 3,C 8) -176.07 0.001616 -1.88 -177.95 + 67. D(C 9,C 8,C 3,C 2) -32.73 0.003274 -0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 140.63 0.000040 4.05 144.68 + 69. D(H 11,C 8,C 3,C 2) 139.35 -0.002557 7.16 146.51 + 70. D(H 11,C 8,C 3,C 4) -47.29 -0.005791 11.21 -36.08 + 71. D(H 10,C 9,C 8,C 3) -5.18 -0.003151 3.83 -1.35 + 72. D(H 10,C 9,C 8,H 11) -176.94 0.002952 -3.77 -180.71 + 73. D(H 12,C 9,C 8,C 3) 177.31 -0.002494 3.18 180.49 + 74. D(H 12,C 9,C 8,H 11) 5.55 0.003608 -4.42 1.13 + 75. D(H 14,C 13,C 0,C 1) 179.31 -0.000152 0.21 179.52 + 76. D(H 14,C 13,C 0,C 18) -0.26 0.000203 -0.33 -0.59 + 77. D(C 15,C 13,C 0,C 1) -0.73 -0.000145 0.20 -0.53 + 78. D(C 15,C 13,C 0,C 18) 179.69 0.000210 -0.34 179.35 + 79. D(H 16,C 15,C 13,C 0) -0.02 0.000005 -0.00 -0.02 + 80. D(H 16,C 15,C 13,H 14) 179.94 0.000011 -0.01 179.93 + 81. D(H 17,C 15,C 13,C 0) -180.00 0.000001 -0.00 -180.00 + 82. D(H 17,C 15,C 13,H 14) -0.04 0.000008 -0.01 -0.05 + 83. D(C 4,C 18,C 0,C 1) 0.57 0.000302 -0.44 0.13 + 84. D(H 19,C 18,C 4,C 3) -179.52 0.000509 -0.63 -180.14 + 85. D(H 19,C 18,C 0,C 1) -179.03 0.000519 -0.70 -179.72 + 86. D(H 19,C 18,C 0,C 13) 0.57 0.000179 -0.18 0.39 + 87. D(C 0,C 18,C 4,C 3) 0.89 0.000726 -0.88 0.01 + 88. D(C 4,C 18,C 0,C 13) -179.84 -0.000038 0.07 -179.76 + 89. D(C 0,C 18,C 4,H 7) -179.43 0.000546 -0.64 -180.07 + 90. D(H 19,C 18,C 4,H 7) 0.16 0.000328 -0.39 -0.23 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456378 -1.349616 0.017883 + C -0.829308 -0.808328 -0.021812 + C -1.030519 0.555707 0.079852 + C 0.045292 1.429454 0.235751 + C 1.330569 0.891748 0.272657 + H -1.686265 -1.458239 -0.134568 + H -2.038287 0.948502 0.050894 + H 2.181958 1.550604 0.387686 + C -0.156385 2.917931 0.305699 + C -1.099197 3.565334 -0.336223 + H -1.806493 3.075625 -0.995956 + H 0.532897 3.458409 0.945963 + H -1.201487 4.639231 -0.261020 + C 0.723955 -2.818243 -0.088393 + H 1.775163 -3.081606 -0.049158 + C -0.166904 -3.774571 -0.218551 + H -1.230317 -3.589238 -0.263721 + H 0.129781 -4.811898 -0.287397 + C 1.530977 -0.472467 0.165794 + H 2.538192 -0.868337 0.194621 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.862430 -2.550404 0.033793 + 1 C 6.0000 0 12.011 -1.567166 -1.527519 -0.041218 + 2 C 6.0000 0 12.011 -1.947399 1.050134 0.150898 + 3 C 6.0000 0 12.011 0.085590 2.701276 0.445505 + 4 C 6.0000 0 12.011 2.514411 1.685159 0.515247 + 5 H 1.0000 0 1.008 -3.186579 -2.755672 -0.254297 + 6 H 1.0000 0 1.008 -3.851805 1.792408 0.096176 + 7 H 1.0000 0 1.008 4.123302 2.930217 0.732620 + 8 C 6.0000 0 12.011 -0.295524 5.514090 0.577687 + 9 C 6.0000 0 12.011 -2.077182 6.737504 -0.635369 + 10 H 1.0000 0 1.008 -3.413776 5.812088 -1.882084 + 11 H 1.0000 0 1.008 1.007030 6.535447 1.787611 + 12 H 1.0000 0 1.008 -2.270482 8.766876 -0.493257 + 13 C 6.0000 0 12.011 1.368076 -5.325707 -0.167038 + 14 H 1.0000 0 1.008 3.354572 -5.823392 -0.092896 + 15 C 6.0000 0 12.011 -0.315402 -7.132905 -0.413001 + 16 H 1.0000 0 1.008 -2.324963 -6.782677 -0.498360 + 17 H 1.0000 0 1.008 0.245250 -9.093170 -0.543101 + 18 C 6.0000 0 12.011 2.893128 -0.892833 0.313304 + 19 H 1.0000 0 1.008 4.796489 -1.640919 0.367780 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395549344343 0.00000000 0.00000000 + C 2 1 0 1.382538567153 120.97501558 0.00000000 + C 3 2 1 1.394671396194 120.93471806 359.48490214 + C 4 3 2 1.393709247137 118.20406341 0.64385562 + H 2 1 3 1.081421509870 119.99459573 179.93465018 + H 3 2 1 1.081999653432 119.45584886 180.29092755 + H 5 4 3 1.082675502546 119.55276738 179.68164989 + C 4 3 2 1.503705485631 121.45898543 178.12061935 + C 9 4 3 1.311521997492 124.21330258 327.27272321 + H 10 9 4 1.084125808684 122.94748832 358.60317229 + H 9 4 3 1.084972159503 115.80750505 146.57151867 + H 10 9 4 1.081376144059 121.61271792 180.44873978 + C 1 2 3 1.496581633461 122.90985087 180.00895905 + H 14 1 2 1.084407022421 114.14684367 179.51882501 + C 14 1 2 1.313443385586 126.88970947 359.46819773 + H 16 14 1 1.080387383298 123.15100355 0.00000000 + H 16 14 1 1.081115221309 121.25155131 180.00346040 + C 5 4 3 1.382991252670 120.80782827 359.60291600 + H 19 5 4 1.082601826608 119.56839225 179.85862643 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637206067182 0.00000000 0.00000000 + C 2 1 0 2.612619261503 120.97501558 0.00000000 + C 3 2 1 2.635546985619 120.93471806 359.48490214 + C 4 3 2 2.633728787402 118.20406341 0.64385562 + H 2 1 3 2.043590488986 119.99459573 179.93465018 + H 3 2 1 2.044683021984 119.45584886 180.29092755 + H 5 4 3 2.045960191718 119.55276738 179.68164989 + C 4 3 2 2.841591553918 121.45898543 178.12061935 + C 9 4 3 2.478417393874 124.21330258 327.27272321 + H 10 9 4 2.048700873129 122.94748832 358.60317229 + H 9 4 3 2.050300244389 115.80750505 146.57151867 + H 10 9 4 2.043504760027 121.61271792 180.44873978 + C 1 2 3 2.828129424298 122.90985087 180.00895905 + H 14 1 2 2.049232290076 114.14684367 179.51882501 + C 14 1 2 2.482048291168 126.88970947 359.46819773 + H 16 14 1 2.041636272978 123.15100355 0.00000000 + H 16 14 1 2.043011687487 121.25155131 180.00346040 + C 5 4 3 2.613474713156 120.80782827 359.60291600 + H 19 5 4 2.045820964372 119.56839225 179.85862643 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7724408508 0.000000000000 0.00927623 0.00038002 0.0273938 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77321229 -0.0007714354 0.002938 0.002938 0.030175 0.001240 + *** Restarting incremental Fock matrix formation *** + 2 -379.77589906 -0.0026867756 0.003737 0.004607 0.012843 0.000547 + 3 -379.77634691 -0.0004478480 0.001689 0.003575 0.008379 0.000379 + 4 -379.77644196 -0.0000950453 0.000207 0.000246 0.001041 0.000039 + 5 -379.77644331 -0.0000013547 0.000090 0.000128 0.000811 0.000029 + 6 -379.77644358 -0.0000002739 0.000029 0.000033 0.000090 0.000005 + 7 -379.77644361 -0.0000000227 0.000006 0.000010 0.000019 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77644361 Eh -10334.24241 eV + Last Energy change ... -1.6310e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3930e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776443608058 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000191873 0.000606454 -0.000051481 + 2 C : 0.000374325 -0.000246097 0.000122938 + 3 C : -0.000522509 0.000709540 -0.000750053 + 4 C : -0.000453408 -0.003316304 0.004245103 + 5 C : -0.000226695 0.000339386 -0.002752588 + 6 H : -0.000044579 0.000038704 -0.000050807 + 7 H : -0.000032277 0.000130591 0.000028445 + 8 H : 0.000061714 -0.000036446 0.000032398 + 9 C : 0.003026854 0.005878318 -0.003267561 + 10 C : 0.001211062 -0.002958929 0.003349599 + 11 H : -0.001987579 -0.000232982 -0.002439882 + 12 H : -0.001738831 0.000052123 0.002229541 + 13 H : 0.000364074 -0.000097487 -0.000745823 + 14 C : -0.000014030 -0.000260051 0.000026650 + 15 H : -0.000003482 0.000023799 0.000025230 + 16 C : 0.000029622 0.000186605 0.000006671 + 17 H : -0.000017777 -0.000026908 0.000016929 + 18 H : 0.000033984 0.000019342 -0.000007623 + 19 C : -0.000235545 -0.000756630 0.000073611 + 20 H : -0.000016796 -0.000053028 -0.000091297 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0115845800 +RMS gradient ... 0.0014955629 +MAX gradient ... 0.0058783180 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.898 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.749 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776443608 Eh +Current gradient norm .... 0.011584580 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.975882112 +Lowest eigenvalues of augmented Hessian: + -0.001042240 0.012113360 0.018107190 0.021173584 0.023819365 +Length of the computed step .... 0.223693205 +The final length of the internal step .... 0.223693205 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0235793341 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0479441912 RMS(Int)= 1.3202977798 + Iter 1: RMS(Cart)= 0.0018157336 RMS(Int)= 0.0010186632 + Iter 2: RMS(Cart)= 0.0001231785 RMS(Int)= 0.0000691363 + Iter 3: RMS(Cart)= 0.0000096633 RMS(Int)= 0.0000070221 + Iter 4: RMS(Cart)= 0.0000007782 RMS(Int)= 0.0000005098 + Iter 5: RMS(Cart)= 0.0000000657 RMS(Int)= 0.0000000494 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000053712 RMS(Int)= 0.0000189569 + Iter 1: RMS(Cart)= 0.0000029201 RMS(Int)= 0.0000103062 + Iter 2: RMS(Cart)= 0.0000015876 RMS(Int)= 0.0000056031 + Iter 3: RMS(Cart)= 0.0000008631 RMS(Int)= 0.0000030462 + Iter 4: RMS(Cart)= 0.0000004692 RMS(Int)= 0.0000016561 + Iter 5: RMS(Cart)= 0.0000002551 RMS(Int)= 0.0000009004 + Iter 6: RMS(Cart)= 0.0000001387 RMS(Int)= 0.0000004895 + Iter 7: RMS(Cart)= 0.0000000754 RMS(Int)= 0.0000002661 + Iter 8: RMS(Cart)= 0.0000000410 RMS(Int)= 0.0000001447 + Iter 9: RMS(Cart)= 0.0000000223 RMS(Int)= 0.0000000787 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0022730395 0.0000050000 NO + RMS gradient 0.0008206972 0.0001000000 NO + MAX gradient 0.0037282556 0.0003000000 NO + RMS step 0.0235793341 0.0020000000 NO + MAX step 0.1398984417 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0057 Max(Angles) 1.01 + Max(Dihed) 8.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3955 -0.000146 0.0002 1.3957 + 2. B(C 2,C 1) 1.3825 0.000103 -0.0002 1.3823 + 3. B(C 3,C 2) 1.3947 -0.000153 -0.0001 1.3946 + 4. B(C 4,C 3) 1.3937 -0.000125 0.0001 1.3938 + 5. B(H 5,C 1) 1.0814 0.000017 0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 0.000077 -0.0000 1.0820 + 7. B(H 7,C 4) 1.0827 0.000030 -0.0000 1.0826 + 8. B(C 8,C 3) 1.5037 0.002456 -0.0053 1.4984 + 9. B(C 9,C 8) 1.3115 -0.001407 0.0015 1.3130 + 10. B(H 10,C 9) 1.0841 0.002887 -0.0057 1.0784 + 11. B(H 11,C 8) 1.0850 0.000237 -0.0003 1.0847 + 12. B(H 12,C 9) 1.0814 -0.000183 0.0002 1.0815 + 13. B(C 13,C 0) 1.4966 0.000056 -0.0001 1.4965 + 14. B(H 14,C 13) 1.0844 -0.000008 0.0001 1.0845 + 15. B(C 15,C 13) 1.3134 -0.000163 0.0001 1.3136 + 16. B(H 16,C 15) 1.0804 0.000012 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000009 0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 -0.000514 0.0007 1.3957 + 19. B(C 18,C 4) 1.3830 0.000396 -0.0005 1.3824 + 20. B(H 19,C 18) 1.0826 0.000001 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.13 -0.000098 0.02 119.15 + 22. A(C 1,C 0,C 18) 117.96 0.000167 -0.02 117.93 + 23. A(C 1,C 0,C 13) 122.91 -0.000068 0.01 122.92 + 24. A(C 0,C 1,C 2) 120.98 0.000053 0.00 120.98 + 25. A(C 0,C 1,H 5) 119.99 0.000031 -0.02 119.98 + 26. A(C 2,C 1,H 5) 119.03 -0.000084 0.02 119.05 + 27. A(C 1,C 2,H 6) 119.46 0.000223 -0.04 119.41 + 28. A(C 1,C 2,C 3) 120.93 -0.000214 0.04 120.97 + 29. A(C 3,C 2,H 6) 119.60 -0.000010 0.01 119.61 + 30. A(C 2,C 3,C 8) 121.46 -0.001627 0.55 122.00 + 31. A(C 4,C 3,C 8) 120.29 0.001379 -0.17 120.12 + 32. A(C 2,C 3,C 4) 118.20 0.000203 0.03 118.23 + 33. A(C 3,C 4,H 7) 119.55 0.000136 -0.03 119.53 + 34. A(H 7,C 4,C 18) 119.64 0.000002 0.01 119.65 + 35. A(C 3,C 4,C 18) 120.81 -0.000137 0.02 120.83 + 36. A(C 3,C 8,C 9) 124.21 -0.003728 1.01 125.23 + 37. A(C 3,C 8,H 11) 115.81 0.002192 -0.50 115.30 + 38. A(C 9,C 8,H 11) 119.98 0.001522 -0.31 119.66 + 39. A(H 10,C 9,H 12) 115.42 -0.000895 0.29 115.71 + 40. A(C 8,C 9,H 10) 122.95 0.001396 -0.44 122.51 + 41. A(C 8,C 9,H 12) 121.61 -0.000531 0.13 121.74 + 42. A(C 0,C 13,H 14) 114.15 -0.000005 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 -0.000041 0.01 126.90 + 44. A(H 14,C 13,C 15) 118.96 0.000046 -0.01 118.95 + 45. A(C 13,C 15,H 16) 123.15 0.000063 -0.02 123.13 + 46. A(C 13,C 15,H 17) 121.25 -0.000070 0.02 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000006 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.12 -0.000075 0.02 121.14 + 49. A(C 0,C 18,H 19) 119.31 -0.000029 0.01 119.32 + 50. A(C 4,C 18,H 19) 119.57 0.000104 -0.02 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.99 -0.000010 0.01 -179.98 + 52. D(C 2,C 1,C 0,C 18) 0.12 -0.000094 0.34 0.46 + 53. D(H 5,C 1,C 0,C 13) -0.06 -0.000100 0.32 0.27 + 54. D(H 5,C 1,C 0,C 18) -179.94 -0.000184 0.65 -179.29 + 55. D(C 3,C 2,C 1,H 5) 179.55 -0.000153 0.51 180.06 + 56. D(C 3,C 2,C 1,C 0) -0.52 -0.000243 0.82 0.30 + 57. D(H 6,C 2,C 1,H 5) 0.36 -0.000042 0.10 0.46 + 58. D(H 6,C 2,C 1,C 0) -179.71 -0.000132 0.41 -179.30 + 59. D(C 4,C 3,C 2,H 6) 179.84 0.000462 -1.53 178.31 + 60. D(C 4,C 3,C 2,C 1) 0.64 0.000571 -1.93 -1.29 + 61. D(C 8,C 3,C 2,H 6) -2.69 -0.000670 2.48 -0.20 + 62. D(C 8,C 3,C 2,C 1) 178.12 -0.000561 2.08 180.20 + 63. D(H 7,C 4,C 3,C 2) 179.68 -0.000476 1.58 181.26 + 64. D(H 7,C 4,C 3,C 8) 2.17 0.000721 -2.46 -0.29 + 65. D(C 18,C 4,C 3,C 2) -0.40 -0.000575 1.93 1.53 + 66. D(C 18,C 4,C 3,C 8) -177.90 0.000622 -2.12 -180.02 + 67. D(C 9,C 8,C 3,C 2) -32.73 0.000091 0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 144.70 -0.001096 4.11 148.80 + 69. D(H 11,C 8,C 3,C 2) 146.57 -0.001211 3.91 150.48 + 70. D(H 11,C 8,C 3,C 4) -36.00 -0.002398 8.02 -27.99 + 71. D(H 10,C 9,C 8,C 3) -1.40 -0.001190 3.52 2.12 + 72. D(H 10,C 9,C 8,H 11) 179.33 0.000160 -0.51 178.82 + 73. D(H 12,C 9,C 8,C 3) -179.55 0.000006 0.10 -179.45 + 74. D(H 12,C 9,C 8,H 11) 1.18 0.001356 -3.93 -2.75 + 75. D(H 14,C 13,C 0,C 1) 179.52 -0.000038 0.18 179.70 + 76. D(H 14,C 13,C 0,C 18) -0.59 0.000047 -0.16 -0.75 + 77. D(C 15,C 13,C 0,C 1) -0.53 -0.000044 0.20 -0.34 + 78. D(C 15,C 13,C 0,C 18) 179.35 0.000041 -0.14 179.22 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000014 0.02 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.93 -0.000020 0.04 179.96 + 81. D(H 17,C 15,C 13,C 0) -180.00 -0.000007 0.01 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.05 -0.000013 0.03 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.13 0.000091 -0.35 -0.22 + 84. D(H 19,C 18,C 4,C 3) 179.86 0.000136 -0.44 179.42 + 85. D(H 19,C 18,C 0,C 1) -179.72 0.000204 -0.72 -180.43 + 86. D(H 19,C 18,C 0,C 13) 0.39 0.000123 -0.40 -0.01 + 87. D(C 0,C 18,C 4,C 3) 0.02 0.000249 -0.81 -0.79 + 88. D(C 4,C 18,C 0,C 13) -179.77 0.000010 -0.03 -179.80 + 89. D(C 0,C 18,C 4,H 7) 179.94 0.000151 -0.46 179.48 + 90. D(H 19,C 18,C 4,H 7) -0.22 0.000038 -0.10 -0.32 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456822 -1.353438 0.015141 + C -0.828757 -0.813522 -0.044552 + C -1.031938 0.551046 0.042353 + C 0.041962 1.429268 0.185846 + C 1.325109 0.890784 0.266779 + H -1.684113 -1.465739 -0.156269 + H -2.040355 0.941398 0.004879 + H 2.173158 1.550704 0.398804 + C -0.155957 2.911052 0.287141 + C -1.108474 3.588792 -0.310594 + H -1.866210 3.114703 -0.913957 + H 0.593500 3.438732 0.867093 + H -1.195067 4.661781 -0.206140 + C 0.727008 -2.822559 -0.074802 + H 1.777749 -3.084747 -0.017737 + C -0.160996 -3.780929 -0.210474 + H -1.223709 -3.596708 -0.273619 + H 0.137282 -4.818615 -0.266045 + C 1.528259 -0.473571 0.175016 + H 2.534728 -0.868432 0.231137 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.863269 -2.557626 0.028613 + 1 C 6.0000 0 12.011 -1.566124 -1.537333 -0.084191 + 2 C 6.0000 0 12.011 -1.950080 1.041326 0.080036 + 3 C 6.0000 0 12.011 0.079297 2.700925 0.351198 + 4 C 6.0000 0 12.011 2.504093 1.683337 0.504138 + 5 H 1.0000 0 1.008 -3.182513 -2.769845 -0.295305 + 6 H 1.0000 0 1.008 -3.855712 1.778985 0.009220 + 7 H 1.0000 0 1.008 4.106673 2.930405 0.753631 + 8 C 6.0000 0 12.011 -0.294717 5.501090 0.542619 + 9 C 6.0000 0 12.011 -2.094711 6.781834 -0.586938 + 10 H 1.0000 0 1.008 -3.526626 5.885935 -1.727129 + 11 H 1.0000 0 1.008 1.121553 6.498261 1.638568 + 12 H 1.0000 0 1.008 -2.258350 8.809489 -0.389548 + 13 C 6.0000 0 12.011 1.373846 -5.333864 -0.141355 + 14 H 1.0000 0 1.008 3.359458 -5.829326 -0.033518 + 15 C 6.0000 0 12.011 -0.304238 -7.144920 -0.397739 + 16 H 1.0000 0 1.008 -2.312476 -6.796792 -0.517065 + 17 H 1.0000 0 1.008 0.259425 -9.105863 -0.502753 + 18 C 6.0000 0 12.011 2.887991 -0.894919 0.330732 + 19 H 1.0000 0 1.008 4.789942 -1.641099 0.436785 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395631427564 0.00000000 0.00000000 + C 2 1 0 1.382345893829 120.96999407 0.00000000 + C 3 2 1 1.394677074703 120.99003456 0.30856222 + C 4 3 2 1.393908366380 118.13355152 358.71157502 + H 2 1 3 1.081435126606 119.97860269 180.25371104 + H 3 2 1 1.081981943792 119.40283157 180.71592969 + H 5 4 3 1.082641239823 119.51666436 181.24777526 + C 4 3 2 1.498371148600 121.86846175 180.23620373 + C 9 4 3 1.312976405831 125.13616079 327.27272260 + H 10 9 4 1.078412064988 122.51536028 2.12781667 + H 9 4 3 1.084654977239 115.21320169 150.46193332 + H 10 9 4 1.081533231487 121.75072829 180.55786304 + C 1 2 3 1.496465626215 122.92453898 180.01788185 + H 14 1 2 1.084460573998 114.14971502 179.69695850 + C 14 1 2 1.313555954430 126.89990656 359.66334478 + H 16 14 1 1.080409807592 123.13337334 0.00000000 + H 16 14 1 1.081133710045 121.27025540 180.01143627 + C 5 4 3 1.382444532415 120.84227277 1.52009449 + H 19 5 4 1.082610353095 119.54666371 179.42003757 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637361181990 0.00000000 0.00000000 + C 2 1 0 2.612255161687 120.96999407 0.00000000 + C 3 2 1 2.635557716446 120.99003456 0.30856222 + C 4 3 2 2.634105068240 118.13355152 358.71157502 + H 2 1 3 2.043616220887 119.97860269 180.25371104 + H 3 2 1 2.044649555615 119.40283157 180.71592969 + H 5 4 3 2.045895444555 119.51666436 181.24777526 + C 4 3 2 2.831511117823 121.86846175 180.23620373 + C 9 4 3 2.481165827321 125.13616079 327.27272260 + H 10 9 4 2.037903462345 122.51536028 2.12781667 + H 9 4 3 2.049700856776 115.21320169 150.46193332 + H 10 9 4 2.043801612245 121.75072829 180.55786304 + C 1 2 3 2.827910202374 122.92453898 180.01788185 + H 14 1 2 2.049333487891 114.14971502 179.69695850 + C 14 1 2 2.482261015454 126.89990656 359.66334478 + H 16 14 1 2.041678648751 123.13337334 0.00000000 + H 16 14 1 2.043046626136 121.27025540 180.01143627 + C 5 4 3 2.612441561601 120.84227277 1.52009449 + H 19 5 4 2.045837077098 119.54666371 179.42003757 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7738818571 0.000000000000 0.00765652 0.00033578 0.0216959 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77448155 -0.0005996930 0.002338 0.002338 0.024739 0.001083 + *** Restarting incremental Fock matrix formation *** + 2 -379.77653677 -0.0020552199 0.002960 0.003657 0.010205 0.000451 + 3 -379.77685048 -0.0003137143 0.001345 0.002814 0.006380 0.000299 + 4 -379.77691448 -0.0000639992 0.000209 0.000245 0.000838 0.000037 + 5 -379.77691582 -0.0000013383 0.000096 0.000120 0.000607 0.000027 + 6 -379.77691611 -0.0000002912 0.000022 0.000038 0.000052 0.000004 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -379.77691612 Eh -10334.25527 eV + Last Energy change ... -7.2757e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6622e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776916120263 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000025066 0.000135116 -0.000053698 + 2 C : 0.000146909 0.000018557 0.000024968 + 3 C : -0.000179909 0.000093856 0.002088828 + 4 C : 0.000999627 0.000196972 -0.004484029 + 5 C : -0.000462396 0.000217119 0.000146451 + 6 H : -0.000023473 -0.000027368 -0.000079070 + 7 H : 0.000014750 0.000078751 0.000193906 + 8 H : 0.000042526 -0.000029886 0.000175532 + 9 C : -0.001412751 -0.000928437 0.004491509 + 10 C : 0.000663116 -0.001023307 -0.005092492 + 11 H : 0.001273122 0.001112017 0.002050818 + 12 H : -0.000226254 0.000154955 -0.000014742 + 13 H : -0.000730167 0.000138054 0.000564777 + 14 C : -0.000082942 -0.000087413 -0.000015340 + 15 H : 0.000036656 -0.000005246 -0.000007195 + 16 C : 0.000030394 0.000009775 0.000027129 + 17 H : -0.000018797 -0.000003842 0.000006381 + 18 H : 0.000003582 -0.000007918 -0.000001080 + 19 C : -0.000065028 -0.000052197 0.000022507 + 20 H : 0.000016103 0.000010442 -0.000045162 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0091897102 +RMS gradient ... 0.0011863865 +MAX gradient ... 0.0050924916 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.902 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.753 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776916120 Eh +Current gradient norm .... 0.009189710 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999097060 +Lowest eigenvalues of augmented Hessian: + -0.000083954 0.012106979 0.017461056 0.021146069 0.023657619 +Length of the computed step .... 0.042524458 +The final length of the internal step .... 0.042524458 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0044824714 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0064090908 RMS(Int)= 0.9363191999 + Iter 1: RMS(Cart)= 0.0000680540 RMS(Int)= 0.0000502710 + Iter 2: RMS(Cart)= 0.0000006256 RMS(Int)= 0.0000004372 + Iter 3: RMS(Cart)= 0.0000000143 RMS(Int)= 0.0000000110 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000092275 RMS(Int)= 0.0000336258 + Iter 1: RMS(Cart)= 0.0000050668 RMS(Int)= 0.0000184637 + Iter 2: RMS(Cart)= 0.0000027821 RMS(Int)= 0.0000101383 + Iter 3: RMS(Cart)= 0.0000015276 RMS(Int)= 0.0000055669 + Iter 4: RMS(Cart)= 0.0000008388 RMS(Int)= 0.0000030567 + Iter 5: RMS(Cart)= 0.0000004606 RMS(Int)= 0.0000016784 + Iter 6: RMS(Cart)= 0.0000002529 RMS(Int)= 0.0000009216 + Iter 7: RMS(Cart)= 0.0000001389 RMS(Int)= 0.0000005061 + Iter 8: RMS(Cart)= 0.0000000763 RMS(Int)= 0.0000002779 + Iter 9: RMS(Cart)= 0.0000000419 RMS(Int)= 0.0000001526 + Iter 10: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000838 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004725122 0.0000050000 NO + RMS gradient 0.0003590221 0.0001000000 NO + MAX gradient 0.0025308016 0.0003000000 NO + RMS step 0.0044824714 0.0020000000 NO + MAX step 0.0229870366 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0029 Max(Angles) 0.20 + Max(Dihed) 1.32 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3956 -0.000105 0.0001 1.3957 + 2. B(C 2,C 1) 1.3823 -0.000032 0.0000 1.3824 + 3. B(C 3,C 2) 1.3947 -0.000260 0.0002 1.3949 + 4. B(C 4,C 3) 1.3939 -0.000436 0.0004 1.3943 + 5. B(H 5,C 1) 1.0814 0.000043 -0.0001 1.0814 + 6. B(H 6,C 2) 1.0820 0.000008 -0.0001 1.0819 + 7. B(H 7,C 4) 1.0826 0.000036 -0.0001 1.0826 + 8. B(C 8,C 3) 1.4984 -0.000348 0.0000 1.4984 + 9. B(C 9,C 8) 1.3130 0.000370 -0.0002 1.3127 + 10. B(H 10,C 9) 1.0784 -0.002531 0.0029 1.0814 + 11. B(H 11,C 8) 1.0847 -0.000089 0.0000 1.0847 + 12. B(H 12,C 9) 1.0815 0.000250 -0.0003 1.0813 + 13. B(C 13,C 0) 1.4965 0.000087 -0.0001 1.4964 + 14. B(H 14,C 13) 1.0845 0.000036 -0.0001 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000012 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000017 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000009 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000018 0.0001 1.3957 + 19. B(C 18,C 4) 1.3824 0.000052 -0.0001 1.3824 + 20. B(H 19,C 18) 1.0826 0.000009 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.16 0.000059 -0.01 119.15 + 22. A(C 1,C 0,C 18) 117.92 -0.000040 -0.00 117.92 + 23. A(C 1,C 0,C 13) 122.92 -0.000020 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.97 -0.000035 0.00 120.97 + 25. A(C 0,C 1,H 5) 119.98 0.000008 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.05 0.000026 -0.00 119.05 + 27. A(C 1,C 2,H 6) 119.40 0.000113 -0.02 119.38 + 28. A(C 1,C 2,C 3) 120.99 -0.000028 0.01 121.00 + 29. A(C 3,C 2,H 6) 119.61 -0.000084 0.01 119.62 + 30. A(C 2,C 3,C 8) 121.87 -0.000593 0.10 121.97 + 31. A(C 4,C 3,C 8) 119.98 0.000401 -0.08 119.90 + 32. A(C 2,C 3,C 4) 118.13 0.000173 -0.03 118.10 + 33. A(C 3,C 4,H 7) 119.52 0.000088 -0.01 119.50 + 34. A(H 7,C 4,C 18) 119.64 -0.000011 0.00 119.64 + 35. A(C 3,C 4,C 18) 120.84 -0.000077 0.01 120.85 + 36. A(C 3,C 8,C 9) 125.14 -0.001005 0.20 125.34 + 37. A(C 3,C 8,H 11) 115.21 0.000760 -0.14 115.07 + 38. A(C 9,C 8,H 11) 119.58 0.000201 -0.04 119.54 + 39. A(H 10,C 9,H 12) 115.72 -0.000243 0.06 115.78 + 40. A(C 8,C 9,H 10) 122.52 -0.000056 -0.01 122.50 + 41. A(C 8,C 9,H 12) 121.75 0.000268 -0.03 121.72 + 42. A(C 0,C 13,H 14) 114.15 -0.000019 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000033 -0.00 126.90 + 44. A(H 14,C 13,C 15) 118.95 -0.000013 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000009 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000006 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000004 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 -0.000004 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.32 0.000013 0.00 119.32 + 50. A(C 4,C 18,H 19) 119.55 -0.000008 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.98 -0.000014 0.03 -179.95 + 52. D(C 2,C 1,C 0,C 18) 0.46 0.000091 -0.08 0.38 + 53. D(H 5,C 1,C 0,C 13) 0.27 0.000019 0.06 0.34 + 54. D(H 5,C 1,C 0,C 18) -179.29 0.000124 -0.05 -179.33 + 55. D(C 3,C 2,C 1,H 5) -179.94 0.000157 -0.11 -180.05 + 56. D(C 3,C 2,C 1,C 0) 0.31 0.000190 -0.08 0.23 + 57. D(H 6,C 2,C 1,H 5) 0.46 0.000121 -0.16 0.31 + 58. D(H 6,C 2,C 1,C 0) -179.28 0.000153 -0.13 -179.41 + 59. D(C 4,C 3,C 2,H 6) 178.30 -0.000424 0.27 178.58 + 60. D(C 4,C 3,C 2,C 1) -1.29 -0.000461 0.23 -1.06 + 61. D(C 8,C 3,C 2,H 6) -0.17 0.000367 0.19 0.02 + 62. D(C 8,C 3,C 2,C 1) -179.76 0.000329 0.15 -179.62 + 63. D(H 7,C 4,C 3,C 2) -178.75 0.000421 -0.25 -179.00 + 64. D(H 7,C 4,C 3,C 8) -0.25 -0.000370 -0.19 -0.43 + 65. D(C 18,C 4,C 3,C 2) 1.52 0.000456 -0.22 1.30 + 66. D(C 18,C 4,C 3,C 8) -179.97 -0.000335 -0.15 -180.13 + 67. D(C 9,C 8,C 3,C 2) -32.73 -0.001932 0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 148.82 -0.001124 -0.07 148.75 + 69. D(H 11,C 8,C 3,C 2) 150.46 -0.001007 0.33 150.80 + 70. D(H 11,C 8,C 3,C 4) -27.99 -0.000199 0.26 -27.72 + 71. D(H 10,C 9,C 8,C 3) 2.13 0.001164 -0.90 1.23 + 72. D(H 10,C 9,C 8,H 11) 178.81 0.000216 -1.23 177.58 + 73. D(H 12,C 9,C 8,C 3) -179.44 -0.000274 1.32 -178.13 + 74. D(H 12,C 9,C 8,H 11) -2.76 -0.001222 0.98 -1.78 + 75. D(H 14,C 13,C 0,C 1) 179.70 0.000035 0.04 179.74 + 76. D(H 14,C 13,C 0,C 18) -0.75 -0.000072 0.15 -0.60 + 77. D(C 15,C 13,C 0,C 1) -0.34 0.000024 0.06 -0.28 + 78. D(C 15,C 13,C 0,C 18) 179.22 -0.000083 0.17 179.39 + 79. D(H 16,C 15,C 13,C 0) -0.00 -0.000001 -0.00 -0.00 + 80. D(H 16,C 15,C 13,H 14) 179.96 -0.000013 0.02 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.99 0.000005 -0.01 -180.00 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000006 0.01 -0.01 + 83. D(C 4,C 18,C 0,C 1) -0.23 -0.000096 0.09 -0.14 + 84. D(H 19,C 18,C 4,C 3) 179.42 -0.000142 0.09 179.51 + 85. D(H 19,C 18,C 0,C 1) 179.57 -0.000135 0.06 179.63 + 86. D(H 19,C 18,C 0,C 13) -0.00 -0.000033 -0.05 -0.05 + 87. D(C 0,C 18,C 4,C 3) -0.78 -0.000181 0.06 -0.72 + 88. D(C 4,C 18,C 0,C 13) -179.80 0.000006 -0.02 -179.82 + 89. D(C 0,C 18,C 4,H 7) 179.49 -0.000147 0.09 179.58 + 90. D(H 19,C 18,C 4,H 7) -0.31 -0.000108 0.12 -0.19 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456132 -1.354227 0.016314 + C -0.830157 -0.815764 -0.043413 + C -1.034933 0.548627 0.042814 + C 0.037898 1.428393 0.187303 + C 1.322167 0.891181 0.265108 + H -1.684764 -1.469014 -0.154096 + H -2.043775 0.937519 0.003270 + H 2.169710 1.552324 0.393735 + C -0.159585 2.910050 0.291543 + C -1.110671 3.592664 -0.302411 + H -1.864091 3.123061 -0.919792 + H 0.594831 3.434709 0.867842 + H -1.181178 4.667698 -0.210445 + C 0.728127 -2.822904 -0.073620 + H 1.779073 -3.083874 -0.015835 + C -0.158676 -3.782252 -0.210430 + H -1.221484 -3.599167 -0.274660 + H 0.140789 -4.819583 -0.266024 + C 1.526799 -0.472905 0.173841 + H 2.533787 -0.866538 0.228957 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.861965 -2.559118 0.030829 + 1 C 6.0000 0 12.011 -1.568769 -1.541570 -0.082038 + 2 C 6.0000 0 12.011 -1.955740 1.036755 0.080906 + 3 C 6.0000 0 12.011 0.071618 2.699272 0.353952 + 4 C 6.0000 0 12.011 2.498534 1.684088 0.500981 + 5 H 1.0000 0 1.008 -3.183743 -2.776034 -0.291200 + 6 H 1.0000 0 1.008 -3.862174 1.771654 0.006179 + 7 H 1.0000 0 1.008 4.100158 2.933467 0.744051 + 8 C 6.0000 0 12.011 -0.301572 5.499198 0.550936 + 9 C 6.0000 0 12.011 -2.098864 6.789150 -0.571474 + 10 H 1.0000 0 1.008 -3.522622 5.901730 -1.738155 + 11 H 1.0000 0 1.008 1.124067 6.490660 1.639983 + 12 H 1.0000 0 1.008 -2.232103 8.820670 -0.397683 + 13 C 6.0000 0 12.011 1.375960 -5.334515 -0.139122 + 14 H 1.0000 0 1.008 3.361960 -5.827677 -0.029924 + 15 C 6.0000 0 12.011 -0.299855 -7.147420 -0.397655 + 16 H 1.0000 0 1.008 -2.308271 -6.801440 -0.519031 + 17 H 1.0000 0 1.008 0.266053 -9.107692 -0.502712 + 18 C 6.0000 0 12.011 2.885232 -0.893661 0.328512 + 19 H 1.0000 0 1.008 4.788164 -1.637519 0.432666 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395725006505 0.00000000 0.00000000 + C 2 1 0 1.382363916854 120.97268704 0.00000000 + C 3 2 1 1.394931409665 120.99874089 0.22958712 + C 4 3 2 1.394273071394 118.11158416 358.93627745 + H 2 1 3 1.081360706148 119.97765542 180.28540485 + H 3 2 1 1.081925263752 119.38133916 180.59231965 + H 5 4 3 1.082582019724 119.50154655 180.99839978 + C 4 3 2 1.498390351263 121.97076968 180.39298844 + C 9 4 3 1.312747453141 125.32348938 327.27273191 + H 10 9 4 1.081354913624 122.49929113 1.23355365 + H 9 4 3 1.084680018598 115.06157635 150.78949252 + H 10 9 4 1.081261948182 121.71897727 181.87945591 + C 1 2 3 1.496355962851 122.92940852 180.05115694 + H 14 1 2 1.084404220040 114.15246615 179.73731729 + C 14 1 2 1.313577182249 126.89624987 359.72366945 + H 16 14 1 1.080373000185 123.13103303 0.00000000 + H 16 14 1 1.081122867536 121.27221545 180.00331722 + C 5 4 3 1.382365533088 120.85523500 1.30450152 + H 19 5 4 1.082594300932 119.54611738 179.50937123 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637538020560 0.00000000 0.00000000 + C 2 1 0 2.612289220269 120.97268704 0.00000000 + C 3 2 1 2.636038339871 120.99874089 0.22958712 + C 4 3 2 2.634794260835 118.11158416 358.93627745 + H 2 1 3 2.043475586604 119.97765542 180.28540485 + H 3 2 1 2.044542445861 119.38133916 180.59231965 + H 5 4 3 2.045783534786 119.50154655 180.99839978 + C 4 3 2 2.831547405598 121.97076968 180.39298844 + C 9 4 3 2.480733169440 125.32348938 327.27273191 + H 10 9 4 2.043464640320 122.49929113 1.23355365 + H 9 4 3 2.049748178087 115.06157635 150.78949252 + H 10 9 4 2.043288961095 121.71897727 181.87945591 + C 1 2 3 2.827702968648 122.92940852 180.05115694 + H 14 1 2 2.049226994344 114.15246615 179.73731729 + C 14 1 2 2.482301130218 126.89624987 359.72366945 + H 16 14 1 2.041609092832 123.13103303 0.00000000 + H 16 14 1 2.043026136762 121.27221545 180.00331722 + C 5 4 3 2.612292274508 120.85523500 1.30450152 + H 19 5 4 2.045806742905 119.54611738 179.50937123 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77689082 -379.7768908226 0.001566 0.001566 0.003993 0.000163 + *** Restarting incremental Fock matrix formation *** + 1 -379.77693155 -0.0000407291 0.000715 0.000695 0.002163 0.000089 + 2 -379.77694063 -0.0000090800 0.000230 0.000343 0.001061 0.000046 + 3 -379.77694187 -0.0000012355 0.000021 0.000030 0.000096 0.000004 + 4 -379.77694189 -0.0000000238 0.000010 0.000025 0.000085 0.000004 + 5 -379.77694190 -0.0000000063 0.000004 0.000005 0.000014 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -379.77694190 Eh -10334.25597 eV + Last Energy change ... -7.2623e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1346e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776941897997 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000032188 -0.000003459 0.000049173 + 2 C : -0.000069645 -0.000002647 -0.000006952 + 3 C : -0.000365305 -0.000178104 0.001985320 + 4 C : 0.001142744 0.000612418 -0.004332980 + 5 C : -0.000085632 0.000055067 0.000071738 + 6 H : 0.000027337 0.000006186 0.000003742 + 7 H : 0.000087336 -0.000015774 0.000016600 + 8 H : 0.000010795 -0.000036370 -0.000005550 + 9 C : -0.001992360 -0.000779343 0.004151500 + 10 C : 0.000847576 0.000250559 -0.000706659 + 11 H : 0.000150079 -0.000030584 -0.000483909 + 12 H : 0.000046004 0.000092205 -0.000317185 + 13 H : 0.000170183 0.000045391 -0.000430655 + 14 C : 0.000000548 -0.000002906 -0.000048701 + 15 H : -0.000011958 0.000008294 -0.000020486 + 16 C : -0.000017821 -0.000004532 0.000025596 + 17 H : 0.000014640 -0.000006520 -0.000003174 + 18 H : -0.000001445 -0.000000821 0.000003807 + 19 C : 0.000017408 -0.000020190 0.000036154 + 20 H : -0.000002673 0.000011131 0.000012622 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0069484460 +RMS gradient ... 0.0008970405 +MAX gradient ... 0.0043329803 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.951 sec + +One electron gradient .... 0.051 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.799 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776941898 Eh +Current gradient norm .... 0.006948446 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999834742 +Lowest eigenvalues of augmented Hessian: + -0.000015180 0.012067606 0.017962065 0.021157508 0.023747616 +Length of the computed step .... 0.018182379 +The final length of the internal step .... 0.018182379 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0019165910 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017903386 RMS(Int)= 0.6622946264 + Iter 1: RMS(Cart)= 0.0000103326 RMS(Int)= 0.0000061976 + Iter 2: RMS(Cart)= 0.0000000474 RMS(Int)= 0.0000000293 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000049303 RMS(Int)= 0.0000180380 + Iter 1: RMS(Cart)= 0.0000027135 RMS(Int)= 0.0000099276 + Iter 2: RMS(Cart)= 0.0000014934 RMS(Int)= 0.0000054639 + Iter 3: RMS(Cart)= 0.0000008219 RMS(Int)= 0.0000030072 + Iter 4: RMS(Cart)= 0.0000004524 RMS(Int)= 0.0000016551 + Iter 5: RMS(Cart)= 0.0000002490 RMS(Int)= 0.0000009109 + Iter 6: RMS(Cart)= 0.0000001370 RMS(Int)= 0.0000005013 + Iter 7: RMS(Cart)= 0.0000000754 RMS(Int)= 0.0000002759 + Iter 8: RMS(Cart)= 0.0000000415 RMS(Int)= 0.0000001519 + Iter 9: RMS(Cart)= 0.0000000228 RMS(Int)= 0.0000000836 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000257777 0.0000050000 NO + RMS gradient 0.0001104963 0.0001000000 NO + MAX gradient 0.0004923310 0.0003000000 NO + RMS step 0.0019165910 0.0020000000 YES + MAX step 0.0098712417 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.03 + Max(Dihed) 0.57 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000029 -0.0000 1.3957 + 2. B(C 2,C 1) 1.3824 -0.000013 0.0000 1.3824 + 3. B(C 3,C 2) 1.3949 0.000128 -0.0001 1.3949 + 4. B(C 4,C 3) 1.3943 -0.000063 0.0001 1.3943 + 5. B(H 5,C 1) 1.0814 -0.000026 0.0000 1.0814 + 6. B(H 6,C 2) 1.0819 -0.000088 0.0001 1.0820 + 7. B(H 7,C 4) 1.0826 -0.000014 0.0000 1.0826 + 8. B(C 8,C 3) 1.4984 -0.000160 0.0003 1.4987 + 9. B(C 9,C 8) 1.3127 0.000025 -0.0002 1.3125 + 10. B(H 10,C 9) 1.0814 0.000185 0.0002 1.0816 + 11. B(H 11,C 8) 1.0847 -0.000092 0.0001 1.0848 + 12. B(H 12,C 9) 1.0813 -0.000003 -0.0000 1.0812 + 13. B(C 13,C 0) 1.4964 0.000006 -0.0000 1.4963 + 14. B(H 14,C 13) 1.0844 -0.000015 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000009 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000015 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000000 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3957 0.000025 -0.0000 1.3956 + 19. B(C 18,C 4) 1.3824 0.000023 -0.0000 1.3824 + 20. B(H 19,C 18) 1.0826 -0.000006 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000011 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.92 0.000011 -0.00 117.92 + 23. A(C 1,C 0,C 13) 122.93 -0.000023 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.97 -0.000021 0.00 120.98 + 25. A(C 0,C 1,H 5) 119.98 -0.000002 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.05 0.000023 -0.00 119.05 + 27. A(C 1,C 2,H 6) 119.38 0.000021 -0.00 119.38 + 28. A(C 1,C 2,C 3) 121.00 -0.000006 0.00 121.00 + 29. A(C 3,C 2,H 6) 119.62 -0.000015 0.00 119.62 + 30. A(C 2,C 3,C 8) 121.97 -0.000174 0.01 121.98 + 31. A(C 4,C 3,C 8) 119.90 0.000149 -0.01 119.89 + 32. A(C 2,C 3,C 4) 118.11 0.000007 -0.01 118.10 + 33. A(C 3,C 4,H 7) 119.50 0.000040 -0.01 119.50 + 34. A(H 7,C 4,C 18) 119.64 -0.000031 0.00 119.65 + 35. A(C 3,C 4,C 18) 120.86 -0.000010 0.00 120.86 + 36. A(C 3,C 8,C 9) 125.32 -0.000316 0.02 125.34 + 37. A(C 3,C 8,H 11) 115.06 0.000284 -0.03 115.03 + 38. A(C 9,C 8,H 11) 119.52 -0.000037 -0.01 119.51 + 39. A(H 10,C 9,H 12) 115.78 -0.000076 0.01 115.79 + 40. A(C 8,C 9,H 10) 122.50 -0.000088 0.01 122.51 + 41. A(C 8,C 9,H 12) 121.72 0.000156 -0.03 121.69 + 42. A(C 0,C 13,H 14) 114.15 -0.000011 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.90 0.000014 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 -0.000004 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000005 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000001 -0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000004 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000011 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.32 0.000005 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.55 -0.000016 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.95 0.000006 -0.02 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.38 0.000064 -0.02 0.36 + 53. D(H 5,C 1,C 0,C 13) 0.34 0.000052 -0.03 0.31 + 54. D(H 5,C 1,C 0,C 18) -179.33 0.000110 -0.02 -179.35 + 55. D(C 3,C 2,C 1,H 5) 179.95 0.000098 -0.02 179.93 + 56. D(C 3,C 2,C 1,C 0) 0.23 0.000143 -0.02 0.21 + 57. D(H 6,C 2,C 1,H 5) 0.31 0.000063 -0.02 0.29 + 58. D(H 6,C 2,C 1,C 0) -179.41 0.000108 -0.03 -179.43 + 59. D(C 4,C 3,C 2,H 6) 178.57 -0.000305 0.06 178.63 + 60. D(C 4,C 3,C 2,C 1) -1.06 -0.000340 0.06 -1.01 + 61. D(C 8,C 3,C 2,H 6) 0.03 0.000455 -0.08 -0.05 + 62. D(C 8,C 3,C 2,C 1) -179.61 0.000421 -0.08 -179.69 + 63. D(H 7,C 4,C 3,C 2) -179.00 0.000296 -0.06 -179.06 + 64. D(H 7,C 4,C 3,C 8) -0.43 -0.000453 0.08 -0.35 + 65. D(C 18,C 4,C 3,C 2) 1.30 0.000336 -0.05 1.25 + 66. D(C 18,C 4,C 3,C 8) 179.88 -0.000413 0.08 179.96 + 67. D(C 9,C 8,C 3,C 2) -32.73 -0.002130 -0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 148.75 -0.001354 -0.14 148.61 + 69. D(H 11,C 8,C 3,C 2) 150.79 -0.000821 -0.29 150.50 + 70. D(H 11,C 8,C 3,C 4) -27.73 -0.000045 -0.43 -28.16 + 71. D(H 10,C 9,C 8,C 3) 1.23 0.000270 0.26 1.49 + 72. D(H 10,C 9,C 8,H 11) 177.57 -0.001083 0.57 178.14 + 73. D(H 12,C 9,C 8,C 3) -178.12 0.001068 -0.53 -178.65 + 74. D(H 12,C 9,C 8,H 11) -1.78 -0.000285 -0.23 -2.01 + 75. D(H 14,C 13,C 0,C 1) 179.74 0.000011 0.08 179.81 + 76. D(H 14,C 13,C 0,C 18) -0.60 -0.000048 0.07 -0.53 + 77. D(C 15,C 13,C 0,C 1) -0.28 0.000005 0.08 -0.19 + 78. D(C 15,C 13,C 0,C 18) 179.39 -0.000053 0.08 179.47 + 79. D(H 16,C 15,C 13,C 0) -0.00 0.000006 -0.01 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000000 0.00 179.99 + 81. D(H 17,C 15,C 13,C 0) -180.00 0.000006 -0.01 -180.00 + 82. D(H 17,C 15,C 13,H 14) -0.01 0.000001 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) -0.14 -0.000068 0.02 -0.11 + 84. D(H 19,C 18,C 4,C 3) 179.51 -0.000093 0.01 179.52 + 85. D(H 19,C 18,C 0,C 1) 179.63 -0.000112 0.03 179.66 + 86. D(H 19,C 18,C 0,C 13) -0.05 -0.000056 0.03 -0.01 + 87. D(C 0,C 18,C 4,C 3) -0.72 -0.000136 0.01 -0.71 + 88. D(C 4,C 18,C 0,C 13) -179.82 -0.000012 0.03 -179.79 + 89. D(C 0,C 18,C 4,H 7) 179.59 -0.000097 0.02 179.60 + 90. D(H 19,C 18,C 4,H 7) -0.18 -0.000053 0.01 -0.17 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456216 -1.354354 0.016391 + C -0.830009 -0.815791 -0.043183 + C -1.034714 0.548627 0.042899 + C 0.038063 1.428301 0.187557 + C 1.322418 0.891007 0.264471 + H -1.684709 -1.468983 -0.153671 + H -2.043621 0.937569 0.003074 + H 2.170041 1.552222 0.392298 + C -0.158868 2.910476 0.289914 + C -1.108578 3.593370 -0.305472 + H -1.864537 3.123664 -0.920066 + H 0.592724 3.434496 0.870663 + H -1.182808 4.667560 -0.207330 + C 0.728083 -2.823084 -0.072863 + H 1.778935 -3.084217 -0.013985 + C -0.158738 -3.782292 -0.210404 + H -1.221458 -3.599025 -0.275736 + H 0.140607 -4.819680 -0.265524 + C 1.526975 -0.473089 0.173227 + H 2.533978 -0.866777 0.227738 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.862123 -2.559358 0.030974 + 1 C 6.0000 0 12.011 -1.568490 -1.541622 -0.081603 + 2 C 6.0000 0 12.011 -1.955327 1.036755 0.081067 + 3 C 6.0000 0 12.011 0.071928 2.699097 0.354431 + 4 C 6.0000 0 12.011 2.499008 1.683759 0.499777 + 5 H 1.0000 0 1.008 -3.183638 -2.775976 -0.290395 + 6 H 1.0000 0 1.008 -3.861884 1.771748 0.005809 + 7 H 1.0000 0 1.008 4.100784 2.933274 0.741336 + 8 C 6.0000 0 12.011 -0.300217 5.500003 0.547859 + 9 C 6.0000 0 12.011 -2.094908 6.790486 -0.577257 + 10 H 1.0000 0 1.008 -3.523464 5.902869 -1.738674 + 11 H 1.0000 0 1.008 1.120086 6.490257 1.645315 + 12 H 1.0000 0 1.008 -2.235184 8.820410 -0.391797 + 13 C 6.0000 0 12.011 1.375878 -5.334855 -0.137690 + 14 H 1.0000 0 1.008 3.361701 -5.828325 -0.026427 + 15 C 6.0000 0 12.011 -0.299972 -7.147496 -0.397605 + 16 H 1.0000 0 1.008 -2.308221 -6.801171 -0.521066 + 17 H 1.0000 0 1.008 0.265709 -9.107876 -0.501767 + 18 C 6.0000 0 12.011 2.885565 -0.894009 0.327351 + 19 H 1.0000 0 1.008 4.788524 -1.637971 0.430362 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395698051957 0.00000000 0.00000000 + C 2 1 0 1.382371606794 120.97551168 0.00000000 + C 3 2 1 1.394848557856 120.99985415 0.20679077 + C 4 3 2 1.394334300982 118.10821670 358.99326362 + H 2 1 3 1.081378332051 119.97784546 180.28338398 + H 3 2 1 1.082014090682 119.37856163 180.56841891 + H 5 4 3 1.082594171126 119.49573316 180.94213729 + C 4 3 2 1.498700704709 121.98705347 180.31217367 + C 9 4 3 1.312545708883 125.35506724 327.27273190 + H 10 9 4 1.081584669134 122.51610802 1.49633971 + H 9 4 3 1.084784435300 115.04054408 150.50077970 + H 10 9 4 1.081214680824 121.69541414 181.34821461 + C 1 2 3 1.496344184046 122.93199048 180.02668831 + H 14 1 2 1.084411031715 114.15389831 179.81350143 + C 14 1 2 1.313563892890 126.89431055 359.80765205 + H 16 14 1 1.080383632629 123.13059875 0.00000000 + H 16 14 1 1.081119915311 121.27201309 179.99568987 + C 5 4 3 1.382363205868 120.85800889 1.25353037 + H 19 5 4 1.082596859518 119.54888889 179.51541853 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637487083845 0.00000000 0.00000000 + C 2 1 0 2.612303752150 120.97551168 0.00000000 + C 3 2 1 2.635881772644 120.99985415 0.20679077 + C 4 3 2 2.634909967989 118.10821670 358.99326362 + H 2 1 3 2.043508894733 119.97784546 180.28338398 + H 3 2 1 2.044710304433 119.37856163 180.56841891 + H 5 4 3 2.045806497607 119.49573316 180.94213729 + C 4 3 2 2.832133888614 121.98705347 180.31217367 + C 9 4 3 2.480351928043 125.35506724 327.27273190 + H 10 9 4 2.043898815311 122.51610802 1.49633971 + H 9 4 3 2.049945497058 115.04054408 150.50077970 + H 10 9 4 2.043199638733 121.69541414 181.34821461 + C 1 2 3 2.827680709933 122.93199048 180.02668831 + H 14 1 2 2.049239866544 114.15389831 179.81350143 + C 14 1 2 2.482276016969 126.89431055 359.80765205 + H 16 14 1 2.041629185239 123.13059875 0.00000000 + H 16 14 1 2.043020557866 121.27201309 179.99568987 + C 5 4 3 2.612287876700 120.85800889 1.25353037 + H 19 5 4 2.045811577932 119.54888889 179.51541853 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77694152 -379.7769415178 0.000546 0.000546 0.001566 0.000064 + *** Restarting incremental Fock matrix formation *** + 1 -379.77694760 -0.0000060775 0.000246 0.000239 0.000847 0.000037 + 2 -379.77694917 -0.0000015700 0.000077 0.000118 0.000424 0.000021 + 3 -379.77694941 -0.0000002455 0.000010 0.000014 0.000026 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77694941 Eh -10334.25618 eV + Last Energy change ... -2.5842e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8928e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776949413454 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000067575 0.000016850 0.000027919 + 2 C : -0.000037176 0.000041325 -0.000026676 + 3 C : -0.000228926 -0.000239111 0.001938764 + 4 C : 0.000935124 0.000401191 -0.003865470 + 5 C : -0.000049413 0.000026253 0.000017885 + 6 H : 0.000013420 -0.000002085 0.000003506 + 7 H : 0.000016288 0.000009991 0.000006063 + 8 H : 0.000011339 -0.000021809 -0.000009779 + 9 C : -0.002119110 -0.000414199 0.003595640 + 10 C : 0.001816956 0.000380624 -0.001398093 + 11 H : -0.000288336 -0.000169852 -0.000215447 + 12 H : -0.000044498 0.000082195 -0.000032111 + 13 H : -0.000056916 -0.000054447 -0.000030870 + 14 C : -0.000010596 -0.000003000 -0.000015931 + 15 H : -0.000005935 0.000003641 -0.000015471 + 16 C : 0.000003268 0.000009090 0.000022413 + 17 H : 0.000004702 -0.000003751 0.000001524 + 18 H : 0.000000109 0.000003141 -0.000001812 + 19 C : -0.000026044 -0.000070343 -0.000006429 + 20 H : -0.000001831 0.000004297 0.000004375 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0065600208 +RMS gradient ... 0.0008468950 +MAX gradient ... 0.0038654705 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.943 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.792 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776949413 Eh +Current gradient norm .... 0.006560021 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999993712 +Lowest eigenvalues of augmented Hessian: + -0.000000960 0.011899223 0.017993198 0.021143910 0.023712205 +Length of the computed step .... 0.003546413 +The final length of the internal step .... 0.003546413 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0003738248 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009906230 RMS(Int)= 0.0003737209 + Iter 1: RMS(Cart)= 0.0000006258 RMS(Int)= 0.0000003378 + Iter 2: RMS(Cart)= 0.0000000007 RMS(Int)= 0.0000000003 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000037843 RMS(Int)= 0.0000138542 + Iter 1: RMS(Cart)= 0.0000020829 RMS(Int)= 0.0000076257 + Iter 2: RMS(Cart)= 0.0000011465 RMS(Int)= 0.0000041973 + Iter 3: RMS(Cart)= 0.0000006311 RMS(Int)= 0.0000023103 + Iter 4: RMS(Cart)= 0.0000003473 RMS(Int)= 0.0000012716 + Iter 5: RMS(Cart)= 0.0000001912 RMS(Int)= 0.0000006999 + Iter 6: RMS(Cart)= 0.0000001052 RMS(Int)= 0.0000003853 + Iter 7: RMS(Cart)= 0.0000000579 RMS(Int)= 0.0000002121 + Iter 8: RMS(Cart)= 0.0000000319 RMS(Int)= 0.0000001167 + Iter 9: RMS(Cart)= 0.0000000175 RMS(Int)= 0.0000000642 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000075155 0.0000050000 NO + RMS gradient 0.0000606600 0.0001000000 YES + MAX gradient 0.0003977303 0.0003000000 NO + RMS step 0.0003738248 0.0020000000 YES + MAX step 0.0016986371 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.03 + Max(Dihed) 0.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000020 -0.0000 1.3957 + 2. B(C 2,C 1) 1.3824 -0.000033 0.0000 1.3824 + 3. B(C 3,C 2) 1.3948 0.000090 -0.0001 1.3948 + 4. B(C 4,C 3) 1.3943 -0.000012 0.0000 1.3944 + 5. B(H 5,C 1) 1.0814 -0.000010 0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 -0.000012 0.0000 1.0820 + 7. B(H 7,C 4) 1.0826 -0.000006 0.0000 1.0826 + 8. B(C 8,C 3) 1.4987 0.000048 -0.0000 1.4987 + 9. B(C 9,C 8) 1.3125 -0.000238 0.0002 1.3128 + 10. B(H 10,C 9) 1.0816 0.000398 -0.0005 1.0810 + 11. B(H 11,C 8) 1.0848 -0.000008 0.0000 1.0848 + 12. B(H 12,C 9) 1.0812 -0.000053 0.0001 1.0813 + 13. B(C 13,C 0) 1.4963 -0.000010 0.0000 1.4964 + 14. B(H 14,C 13) 1.0844 -0.000007 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000014 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000005 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000003 0.0000 1.0811 + 18. B(C 18,C 0) 1.3956 -0.000052 0.0000 1.3957 + 19. B(C 18,C 4) 1.3824 0.000035 -0.0000 1.3823 + 20. B(H 19,C 18) 1.0826 -0.000003 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000002 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.92 0.000007 -0.00 117.92 + 23. A(C 1,C 0,C 13) 122.93 -0.000009 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.98 0.000000 0.00 120.98 + 25. A(C 0,C 1,H 5) 119.98 -0.000010 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.05 0.000010 -0.00 119.04 + 27. A(C 1,C 2,H 6) 119.38 0.000013 -0.00 119.38 + 28. A(C 1,C 2,C 3) 121.00 0.000006 0.00 121.00 + 29. A(C 3,C 2,H 6) 119.62 -0.000018 0.00 119.62 + 30. A(C 2,C 3,C 8) 121.99 -0.000079 0.01 122.00 + 31. A(C 4,C 3,C 8) 119.89 0.000098 -0.02 119.88 + 32. A(C 2,C 3,C 4) 118.11 -0.000033 0.00 118.11 + 33. A(C 3,C 4,H 7) 119.50 0.000021 -0.00 119.49 + 34. A(H 7,C 4,C 18) 119.65 -0.000028 0.00 119.65 + 35. A(C 3,C 4,C 18) 120.86 0.000007 0.00 120.86 + 36. A(C 3,C 8,C 9) 125.36 -0.000190 0.03 125.39 + 37. A(C 3,C 8,H 11) 115.04 0.000203 -0.03 115.01 + 38. A(C 9,C 8,H 11) 119.53 -0.000065 0.00 119.53 + 39. A(H 10,C 9,H 12) 115.79 -0.000047 0.01 115.80 + 40. A(C 8,C 9,H 10) 122.52 -0.000037 0.01 122.52 + 41. A(C 8,C 9,H 12) 121.70 0.000084 -0.02 121.68 + 42. A(C 0,C 13,H 14) 114.15 -0.000004 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.89 0.000006 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 -0.000002 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000004 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000003 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000001 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000008 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.32 -0.000000 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.55 -0.000008 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.97 -0.000006 -0.00 -179.98 + 52. D(C 2,C 1,C 0,C 18) 0.36 0.000053 0.01 0.37 + 53. D(H 5,C 1,C 0,C 13) 0.31 0.000040 -0.01 0.30 + 54. D(H 5,C 1,C 0,C 18) -179.35 0.000100 0.00 -179.35 + 55. D(C 3,C 2,C 1,H 5) 179.93 0.000089 0.00 179.93 + 56. D(C 3,C 2,C 1,C 0) 0.21 0.000135 -0.00 0.21 + 57. D(H 6,C 2,C 1,H 5) 0.29 0.000048 -0.00 0.29 + 58. D(H 6,C 2,C 1,C 0) -179.43 0.000095 -0.01 -179.44 + 59. D(C 4,C 3,C 2,H 6) 178.63 -0.000275 0.00 178.63 + 60. D(C 4,C 3,C 2,C 1) -1.01 -0.000316 -0.00 -1.01 + 61. D(C 8,C 3,C 2,H 6) -0.05 0.000410 0.00 -0.05 + 62. D(C 8,C 3,C 2,C 1) -179.69 0.000370 0.00 -179.69 + 63. D(H 7,C 4,C 3,C 2) -179.06 0.000265 0.01 -179.05 + 64. D(H 7,C 4,C 3,C 8) -0.35 -0.000408 0.01 -0.34 + 65. D(C 18,C 4,C 3,C 2) 1.25 0.000316 -0.00 1.25 + 66. D(C 18,C 4,C 3,C 8) 179.96 -0.000357 -0.00 179.96 + 67. D(C 9,C 8,C 3,C 2) -32.73 -0.001984 -0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 148.61 -0.001285 0.00 148.62 + 69. D(H 11,C 8,C 3,C 2) 150.50 -0.000915 -0.01 150.49 + 70. D(H 11,C 8,C 3,C 4) -28.16 -0.000215 -0.01 -28.17 + 71. D(H 10,C 9,C 8,C 3) 1.50 0.000565 -0.01 1.48 + 72. D(H 10,C 9,C 8,H 11) 178.14 -0.000541 0.01 178.14 + 73. D(H 12,C 9,C 8,C 3) -178.65 0.000540 -0.00 -178.66 + 74. D(H 12,C 9,C 8,H 11) -2.01 -0.000566 0.01 -2.00 + 75. D(H 14,C 13,C 0,C 1) 179.81 0.000013 0.09 179.91 + 76. D(H 14,C 13,C 0,C 18) -0.53 -0.000047 0.08 -0.44 + 77. D(C 15,C 13,C 0,C 1) -0.19 0.000011 0.10 -0.10 + 78. D(C 15,C 13,C 0,C 18) 179.47 -0.000049 0.09 179.55 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000000 -0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.99 -0.000002 0.00 179.99 + 81. D(H 17,C 15,C 13,C 0) 180.00 -0.000001 -0.00 180.00 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000003 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) -0.12 -0.000052 -0.01 -0.12 + 84. D(H 19,C 18,C 4,C 3) 179.52 -0.000091 -0.00 179.51 + 85. D(H 19,C 18,C 0,C 1) 179.66 -0.000098 -0.00 179.66 + 86. D(H 19,C 18,C 0,C 13) -0.01 -0.000041 0.01 -0.01 + 87. D(C 0,C 18,C 4,C 3) -0.71 -0.000136 0.00 -0.70 + 88. D(C 4,C 18,C 0,C 13) -179.79 0.000005 0.00 -179.79 + 89. D(C 0,C 18,C 4,H 7) 179.60 -0.000086 -0.01 179.60 + 90. D(H 19,C 18,C 4,H 7) -0.17 -0.000040 -0.01 -0.18 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456163 -1.354484 0.016671 + C -0.830110 -0.816059 -0.042649 + C -1.034927 0.548386 0.043172 + C 0.037740 1.428144 0.187321 + C 1.322196 0.891021 0.264045 + H -1.684809 -1.469339 -0.152804 + H -2.043926 0.937188 0.003459 + H 2.169714 1.552430 0.391647 + C -0.158964 2.910322 0.289450 + C -1.108681 3.593937 -0.305582 + H -1.864699 3.125079 -0.919804 + H 0.593049 3.433792 0.870218 + H -1.182068 4.668217 -0.207065 + C 0.728170 -2.823221 -0.072224 + H 1.778962 -3.084352 -0.012013 + C -0.158476 -3.782430 -0.210966 + H -1.221117 -3.599142 -0.277708 + H 0.140931 -4.819826 -0.265702 + C 1.526894 -0.473045 0.173101 + H 2.533958 -0.866617 0.227434 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.862023 -2.559603 0.031504 + 1 C 6.0000 0 12.011 -1.568680 -1.542129 -0.080594 + 2 C 6.0000 0 12.011 -1.955729 1.036298 0.081583 + 3 C 6.0000 0 12.011 0.071318 2.698800 0.353985 + 4 C 6.0000 0 12.011 2.498589 1.683785 0.498974 + 5 H 1.0000 0 1.008 -3.183828 -2.776649 -0.288758 + 6 H 1.0000 0 1.008 -3.862460 1.771029 0.006536 + 7 H 1.0000 0 1.008 4.100166 2.933668 0.740105 + 8 C 6.0000 0 12.011 -0.300399 5.499712 0.546981 + 9 C 6.0000 0 12.011 -2.095103 6.791556 -0.577466 + 10 H 1.0000 0 1.008 -3.523771 5.905543 -1.738178 + 11 H 1.0000 0 1.008 1.120700 6.488927 1.644473 + 12 H 1.0000 0 1.008 -2.233784 8.821652 -0.391296 + 13 C 6.0000 0 12.011 1.376042 -5.335115 -0.136484 + 14 H 1.0000 0 1.008 3.361750 -5.828581 -0.022702 + 15 C 6.0000 0 12.011 -0.299477 -7.147757 -0.398669 + 16 H 1.0000 0 1.008 -2.307577 -6.801394 -0.524793 + 17 H 1.0000 0 1.008 0.266322 -9.108150 -0.502103 + 18 C 6.0000 0 12.011 2.885411 -0.893925 0.327113 + 19 H 1.0000 0 1.008 4.788486 -1.637668 0.429788 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395677795447 0.00000000 0.00000000 + C 2 1 0 1.382398375912 120.97590888 0.00000000 + C 3 2 1 1.394764265918 120.99987624 0.20566355 + C 4 3 2 1.394351336912 118.10986820 358.99166364 + H 2 1 3 1.081397495377 119.97932027 180.27895634 + H 3 2 1 1.082045807738 119.37579078 180.56310322 + H 5 4 3 1.082604303785 119.49144025 180.95191139 + C 4 3 2 1.498658372916 122.00017975 180.31399256 + C 9 4 3 1.312765327656 125.38611099 327.27273079 + H 10 9 4 1.081046299915 122.52169272 1.48492460 + H 9 4 3 1.084820507269 115.00711211 150.48490696 + H 10 9 4 1.081281516541 121.68001688 181.34571848 + C 1 2 3 1.496355833780 122.93345472 180.02264081 + H 14 1 2 1.084425025494 114.15458891 179.90614164 + C 14 1 2 1.313572611214 126.89332385 359.90500386 + H 16 14 1 1.080395399512 123.12984420 0.00000000 + H 16 14 1 1.081124251449 121.27248101 179.99506551 + C 5 4 3 1.382333811975 120.85803198 1.25362046 + H 19 5 4 1.082602797675 119.55010929 179.51421334 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637448804589 0.00000000 0.00000000 + C 2 1 0 2.612354338451 120.97590888 0.00000000 + C 3 2 1 2.635722483965 120.99987624 0.20566355 + C 4 3 2 2.634942161231 118.10986820 358.99166364 + H 2 1 3 2.043545108170 119.97932027 180.27895634 + H 3 2 1 2.044770240982 119.37579078 180.56310322 + H 5 4 3 2.045825645558 119.49144025 180.95191139 + C 4 3 2 2.832053893119 122.00017975 180.31399256 + C 9 4 3 2.480766947378 125.38611099 327.27273079 + H 10 9 4 2.042881444929 122.52169272 1.48492460 + H 9 4 3 2.050013663200 115.00711211 150.48490696 + H 10 9 4 2.043325939933 121.68001688 181.34571848 + C 1 2 3 2.827702724739 122.93345472 180.02264081 + H 14 1 2 2.049266310954 114.15458891 179.90614164 + C 14 1 2 2.482292492214 126.89332385 359.90500386 + H 16 14 1 2.041651421425 123.12984420 0.00000000 + H 16 14 1 2.043028751980 121.27248101 179.99506551 + C 5 4 3 2.612232330292 120.85803198 1.25362046 + H 19 5 4 2.045822799422 119.55010929 179.51421334 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77694851 -379.7769485127 0.000157 0.000157 0.000571 0.000024 + *** Restarting incremental Fock matrix formation *** + 1 -379.77694958 -0.0000010696 0.000083 0.000103 0.000350 0.000014 + 2 -379.77694987 -0.0000002846 0.000037 0.000076 0.000220 0.000009 + 3 -379.77694992 -0.0000000536 0.000006 0.000007 0.000020 0.000001 + 4 -379.77694992 -0.0000000011 0.000003 0.000004 0.000016 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77694992 Eh -10334.25619 eV + Last Energy change ... 2.1635e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2376e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776949921497 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000055657 0.000009203 0.000009015 + 2 C : -0.000024586 0.000055526 -0.000010856 + 3 C : -0.000146833 -0.000213032 0.001962616 + 4 C : 0.000920094 0.000366685 -0.003826832 + 5 C : -0.000060520 0.000034031 0.000000364 + 6 H : -0.000002139 -0.000010118 -0.000005007 + 7 H : -0.000008949 0.000011085 0.000003561 + 8 H : 0.000012133 -0.000008678 0.000001421 + 9 C : -0.001914390 -0.000622186 0.003661514 + 10 C : 0.001186364 0.000317816 -0.001843754 + 11 H : 0.000062914 0.000054878 0.000062125 + 12 H : -0.000006139 0.000041835 0.000003806 + 13 H : -0.000049778 0.000014768 -0.000019036 + 14 C : -0.000009964 0.000000432 -0.000011282 + 15 H : 0.000006290 -0.000000608 -0.000010596 + 16 C : 0.000003682 -0.000000156 0.000017190 + 17 H : -0.000005775 -0.000001115 0.000002747 + 18 H : 0.000000795 -0.000000635 -0.000001193 + 19 C : -0.000022835 -0.000052986 0.000004886 + 20 H : 0.000003980 0.000003257 -0.000000691 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0064763666 +RMS gradient ... 0.0008360953 +MAX gradient ... 0.0038268316 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.909 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.759 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.776949921 Eh +Current gradient norm .... 0.006476367 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999992201 +Lowest eigenvalues of augmented Hessian: + -0.000000272 0.009429283 0.018033191 0.021180053 0.023707539 +Length of the computed step .... 0.003949498 +The final length of the internal step .... 0.003949498 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0004163136 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0011063616 RMS(Int)= 0.6621134487 + Iter 1: RMS(Cart)= 0.0000008649 RMS(Int)= 0.0000004800 + Iter 2: RMS(Cart)= 0.0000000012 RMS(Int)= 0.0000000005 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000015117 RMS(Int)= 0.0000055380 + Iter 1: RMS(Cart)= 0.0000008321 RMS(Int)= 0.0000030484 + Iter 2: RMS(Cart)= 0.0000004580 RMS(Int)= 0.0000016780 + Iter 3: RMS(Cart)= 0.0000002521 RMS(Int)= 0.0000009237 + Iter 4: RMS(Cart)= 0.0000001388 RMS(Int)= 0.0000005084 + Iter 5: RMS(Cart)= 0.0000000764 RMS(Int)= 0.0000002799 + Iter 6: RMS(Cart)= 0.0000000421 RMS(Int)= 0.0000001541 + Iter 7: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000848 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000005080 0.0000050000 YES + RMS gradient 0.0000254484 0.0001000000 YES + MAX gradient 0.0001501872 0.0003000000 YES + RMS step 0.0004163136 0.0020000000 YES + MAX step 0.0019940138 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.11 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3957 0.000023 -0.0000 1.3956 + 2. B(C 2,C 1) 1.3824 -0.000032 0.0000 1.3824 + 3. B(C 3,C 2) 1.3948 0.000031 -0.0001 1.3947 + 4. B(C 4,C 3) 1.3944 -0.000031 0.0000 1.3944 + 5. B(H 5,C 1) 1.0814 0.000008 -0.0000 1.0814 + 6. B(H 6,C 2) 1.0820 0.000012 -0.0000 1.0820 + 7. B(H 7,C 4) 1.0826 0.000004 -0.0000 1.0826 + 8. B(C 8,C 3) 1.4987 0.000031 -0.0001 1.4986 + 9. B(C 9,C 8) 1.3128 0.000150 -0.0001 1.3127 + 10. B(H 10,C 9) 1.0810 -0.000103 0.0000 1.0811 + 11. B(H 11,C 8) 1.0848 0.000018 -0.0000 1.0848 + 12. B(H 12,C 9) 1.0813 0.000016 -0.0000 1.0813 + 13. B(C 13,C 0) 1.4964 0.000001 0.0000 1.4964 + 14. B(H 14,C 13) 1.0844 0.000006 -0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000000 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 0.000005 -0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3957 -0.000038 0.0000 1.3957 + 19. B(C 18,C 4) 1.3823 0.000030 -0.0000 1.3823 + 20. B(H 19,C 18) 1.0826 0.000002 -0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.15 0.000008 -0.00 119.15 + 22. A(C 1,C 0,C 18) 117.92 -0.000007 0.00 117.92 + 23. A(C 1,C 0,C 13) 122.93 -0.000002 0.00 122.93 + 24. A(C 0,C 1,C 2) 120.98 0.000002 0.00 120.98 + 25. A(C 0,C 1,H 5) 119.98 -0.000008 0.00 119.98 + 26. A(C 2,C 1,H 5) 119.04 0.000006 -0.00 119.04 + 27. A(C 1,C 2,H 6) 119.38 0.000002 -0.00 119.37 + 28. A(C 1,C 2,C 3) 121.00 0.000010 -0.00 121.00 + 29. A(C 3,C 2,H 6) 119.62 -0.000012 0.00 119.63 + 30. A(C 2,C 3,C 8) 122.00 -0.000031 0.01 122.01 + 31. A(C 4,C 3,C 8) 119.88 0.000041 -0.01 119.86 + 32. A(C 2,C 3,C 4) 118.11 -0.000023 0.00 118.11 + 33. A(C 3,C 4,H 7) 119.49 0.000009 -0.00 119.49 + 34. A(H 7,C 4,C 18) 119.65 -0.000020 0.00 119.65 + 35. A(C 3,C 4,C 18) 120.86 0.000011 -0.00 120.86 + 36. A(C 3,C 8,C 9) 125.39 -0.000061 0.02 125.41 + 37. A(C 3,C 8,H 11) 115.01 0.000078 -0.02 114.98 + 38. A(C 9,C 8,H 11) 119.53 -0.000067 0.00 119.53 + 39. A(H 10,C 9,H 12) 115.80 -0.000043 0.01 115.81 + 40. A(C 8,C 9,H 10) 122.52 -0.000018 0.00 122.52 + 41. A(C 8,C 9,H 12) 121.68 0.000062 -0.02 121.66 + 42. A(C 0,C 13,H 14) 114.15 -0.000002 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.89 0.000004 -0.00 126.89 + 44. A(H 14,C 13,C 15) 118.95 -0.000002 0.00 118.95 + 45. A(C 13,C 15,H 16) 123.13 0.000003 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000002 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 -0.000001 0.00 115.60 + 48. A(C 0,C 18,C 4) 121.13 0.000001 -0.00 121.13 + 49. A(C 0,C 18,H 19) 119.32 0.000004 -0.00 119.32 + 50. A(C 4,C 18,H 19) 119.55 -0.000005 0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.98 -0.000009 0.00 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.37 0.000054 0.00 0.37 + 53. D(H 5,C 1,C 0,C 13) 0.30 0.000035 0.00 0.31 + 54. D(H 5,C 1,C 0,C 18) -179.35 0.000098 0.00 -179.35 + 55. D(C 3,C 2,C 1,H 5) 179.93 0.000092 -0.00 179.93 + 56. D(C 3,C 2,C 1,C 0) 0.21 0.000136 -0.00 0.20 + 57. D(H 6,C 2,C 1,H 5) 0.29 0.000050 -0.01 0.28 + 58. D(H 6,C 2,C 1,C 0) -179.44 0.000093 -0.00 -179.44 + 59. D(C 4,C 3,C 2,H 6) 178.63 -0.000276 0.00 178.64 + 60. D(C 4,C 3,C 2,C 1) -1.01 -0.000318 0.00 -1.01 + 61. D(C 8,C 3,C 2,H 6) -0.04 0.000412 0.01 -0.03 + 62. D(C 8,C 3,C 2,C 1) -179.69 0.000370 0.01 -179.68 + 63. D(H 7,C 4,C 3,C 2) -179.05 0.000271 0.00 -179.05 + 64. D(H 7,C 4,C 3,C 8) -0.34 -0.000403 -0.01 -0.35 + 65. D(C 18,C 4,C 3,C 2) 1.25 0.000317 -0.00 1.25 + 66. D(C 18,C 4,C 3,C 8) 179.96 -0.000356 -0.01 179.95 + 67. D(C 9,C 8,C 3,C 2) -32.73 -0.001986 -0.00 -32.73 C + 68. D(C 9,C 8,C 3,C 4) 148.62 -0.001285 0.01 148.63 + 69. D(H 11,C 8,C 3,C 2) 150.48 -0.000927 0.00 150.49 + 70. D(H 11,C 8,C 3,C 4) -28.17 -0.000226 0.01 -28.16 + 71. D(H 10,C 9,C 8,C 3) 1.48 0.000555 -0.00 1.48 + 72. D(H 10,C 9,C 8,H 11) 178.14 -0.000543 -0.00 178.14 + 73. D(H 12,C 9,C 8,C 3) -178.65 0.000539 0.01 -178.64 + 74. D(H 12,C 9,C 8,H 11) -2.00 -0.000560 0.01 -1.99 + 75. D(H 14,C 13,C 0,C 1) 179.91 0.000018 0.10 180.01 + 76. D(H 14,C 13,C 0,C 18) -0.44 -0.000046 0.11 -0.34 + 77. D(C 15,C 13,C 0,C 1) -0.09 0.000014 0.11 0.02 + 78. D(C 15,C 13,C 0,C 18) 179.55 -0.000050 0.11 179.67 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000001 -0.00 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.99 -0.000005 0.01 180.00 + 81. D(H 17,C 15,C 13,C 0) 180.00 0.000001 -0.00 179.99 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000003 0.01 0.00 + 83. D(C 4,C 18,C 0,C 1) -0.12 -0.000055 -0.00 -0.13 + 84. D(H 19,C 18,C 4,C 3) 179.51 -0.000092 0.00 179.52 + 85. D(H 19,C 18,C 0,C 1) 179.66 -0.000098 -0.00 179.66 + 86. D(H 19,C 18,C 0,C 13) -0.01 -0.000037 -0.00 -0.01 + 87. D(C 0,C 18,C 4,C 3) -0.70 -0.000135 0.00 -0.70 + 88. D(C 4,C 18,C 0,C 13) -179.79 0.000006 -0.00 -179.79 + 89. D(C 0,C 18,C 4,H 7) 179.60 -0.000088 -0.00 179.60 + 90. D(H 19,C 18,C 4,H 7) -0.18 -0.000045 -0.00 -0.19 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.456074 -1.354556 0.017139 + C -0.830228 -0.816255 -0.041978 + C -1.035126 0.548236 0.043474 + C 0.037480 1.428076 0.187062 + C 1.322042 0.891076 0.263601 + H -1.684926 -1.469606 -0.151657 + H -2.044167 0.936916 0.003859 + H 2.169486 1.552649 0.390811 + C -0.159020 2.910227 0.289023 + C -1.108665 3.594225 -0.305512 + H -1.865192 3.125743 -0.919465 + H 0.593484 3.433312 0.869470 + H -1.181222 4.668540 -0.206868 + C 0.728195 -2.823292 -0.071437 + H 1.778882 -3.084451 -0.009641 + C -0.158256 -3.782454 -0.211760 + H -1.220770 -3.599105 -0.280255 + H 0.141197 -4.819854 -0.266139 + C 1.526816 -0.472966 0.173041 + H 2.533915 -0.866462 0.227232 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.861855 -2.559739 0.032389 + 1 C 6.0000 0 12.011 -1.568903 -1.542499 -0.079327 + 2 C 6.0000 0 12.011 -1.956104 1.036016 0.082153 + 3 C 6.0000 0 12.011 0.070828 2.698673 0.353495 + 4 C 6.0000 0 12.011 2.498297 1.683890 0.498134 + 5 H 1.0000 0 1.008 -3.184048 -2.777152 -0.286590 + 6 H 1.0000 0 1.008 -3.862917 1.770514 0.007293 + 7 H 1.0000 0 1.008 4.099735 2.934082 0.738526 + 8 C 6.0000 0 12.011 -0.300505 5.499532 0.546175 + 9 C 6.0000 0 12.011 -2.095073 6.792100 -0.577335 + 10 H 1.0000 0 1.008 -3.524702 5.906798 -1.737538 + 11 H 1.0000 0 1.008 1.121521 6.488020 1.643060 + 12 H 1.0000 0 1.008 -2.232187 8.822262 -0.390924 + 13 C 6.0000 0 12.011 1.376089 -5.335248 -0.134997 + 14 H 1.0000 0 1.008 3.361601 -5.828767 -0.018218 + 15 C 6.0000 0 12.011 -0.299060 -7.147802 -0.400169 + 16 H 1.0000 0 1.008 -2.306920 -6.801323 -0.529605 + 17 H 1.0000 0 1.008 0.266823 -9.108205 -0.502931 + 18 C 6.0000 0 12.011 2.885264 -0.893776 0.327000 + 19 H 1.0000 0 1.008 4.788405 -1.637376 0.429407 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395648172597 0.00000000 0.00000000 + C 2 1 0 1.382433340740 120.97594315 0.00000000 + C 3 2 1 1.394711840133 120.99953490 0.20411639 + C 4 3 2 1.394390973902 118.11112032 358.99258742 + H 2 1 3 1.081390089105 119.98092907 180.28030824 + H 3 2 1 1.082038005874 119.37362685 180.55902428 + H 5 4 3 1.082600395423 119.48774923 180.95421761 + C 4 3 2 1.498592338587 122.01105353 180.32413647 + C 9 4 3 1.312688145035 125.40787678 327.27273197 + H 10 9 4 1.081085709129 122.52446998 1.48479836 + H 9 4 3 1.084803559093 114.98310853 150.48587853 + H 10 9 4 1.081271751965 121.66419576 181.35720097 + C 1 2 3 1.496355854587 122.93451448 180.02576833 + H 14 1 2 1.084420148210 114.15514774 180.01080481 + C 14 1 2 1.313574571390 126.89243566 0.00000000 + H 16 14 1 1.080390672741 123.12906754 0.00000000 + H 16 14 1 1.081123972784 121.27298436 179.99212906 + C 5 4 3 1.382296495965 120.85750852 1.25221023 + H 19 5 4 1.082600584392 119.55131783 179.51526666 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637392825517 0.00000000 0.00000000 + C 2 1 0 2.612420412401 120.97594315 0.00000000 + C 3 2 1 2.635623413589 120.99953490 0.20411639 + C 4 3 2 2.635017064286 118.11112032 358.99258742 + H 2 1 3 2.043531112346 119.98092907 180.28030824 + H 3 2 1 2.044755497596 119.37362685 180.55902428 + H 5 4 3 2.045818259824 119.48774923 180.95421761 + C 4 3 2 2.831929106321 122.01105353 180.32413647 + C 9 4 3 2.480621093361 125.40787678 327.27273197 + H 10 9 4 2.042955917549 122.52446998 1.48479836 + H 9 4 3 2.049981635789 114.98310853 150.48587853 + H 10 9 4 2.043307487560 121.66419576 181.35720097 + C 1 2 3 2.827702764059 122.93451448 180.02576833 + H 14 1 2 2.049257094223 114.15514774 180.01080481 + C 14 1 2 2.482296196410 126.89243566 0.00000000 + H 16 14 1 2.041642489124 123.12906754 0.00000000 + H 16 14 1 2.043028225378 121.27298436 179.99212906 + C 5 4 3 2.612161813253 120.85750852 1.25221023 + H 19 5 4 2.045818616924 119.55131783 179.51526666 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.4015838695 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.686e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.776948054268 Eh + Energy Change : -379.776948054268 Eh + MAX-DP : 0.000727456231 + RMS-DP : 0.000029463555 + Orbital gradient : 0.000212432319 + Orbital Rotation : 0.000212432319 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.776949605228 Eh + Energy Change : -0.000001550961 Eh + MAX-DP : 0.000437741652 + RMS-DP : 0.000016864754 + Orbital gradient : 0.000114723838 + Orbital Rotation : 0.000141750945 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.776950032969 Eh + Energy Change : -0.000000427741 Eh + MAX-DP : 0.000274889730 + RMS-DP : 0.000010524876 + Orbital gradient : 0.000050801344 + Orbital Rotation : 0.000104805937 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.776950115717 Eh + Energy Change : -0.000000082748 Eh + MAX-DP : 0.000025821613 + RMS-DP : 0.000001219526 + Orbital gradient : 0.000008298358 + Orbital Rotation : 0.000009136864 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77695012 Eh -10334.25620 eV + +Components: +Nuclear Repulsion : 452.40158387 Eh 12310.47295 eV +Electronic Energy : -832.17853399 Eh -22644.72915 eV +One Electron Energy: -1412.72680873 Eh -38442.25083 eV +Two Electron Energy: 580.54827475 Eh 15797.52169 eV + +Virial components: +Potential Energy : -756.57916745 Eh -20587.56580 eV +Kinetic Energy : 376.80221733 Eh 10253.30960 eV +Virial Ratio : 2.00789468 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0459e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9757e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.2404e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 3.8988e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7786e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040599 -300.4300 + 1 2.0000 -11.040217 -300.4196 + 2 2.0000 -11.032402 -300.2069 + 3 2.0000 -11.032032 -300.1969 + 4 2.0000 -11.028836 -300.1099 + 5 2.0000 -11.028346 -300.0966 + 6 2.0000 -11.028203 -300.0927 + 7 2.0000 -11.027907 -300.0846 + 8 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-0.581712 -0.501899 0.240574 -0.054132 + 8C 1pz -0.194681 0.168431 0.309756 0.361321 -0.196865 -0.032459 + 8C 1px -0.192230 0.153011 0.467819 0.640402 -0.352198 -0.134541 + 8C 1py -0.448983 0.615061 -0.364376 -0.422760 0.022657 0.310622 + 9C 1s -0.000892 0.006473 -0.068712 -0.075096 0.031997 0.012985 + 9C 2s 0.005883 -0.052792 0.542976 0.610965 -0.265677 -0.116244 + 9C 1pz 0.176814 -0.256755 0.315098 0.353125 -0.116737 -0.126626 + 9C 1px 0.166821 -0.284182 0.509785 0.536524 -0.180136 -0.155553 + 9C 1py 0.463694 -0.406214 -0.338376 -0.369543 0.227630 -0.021540 + 10H 1s 0.299576 -0.371965 0.077957 0.076223 0.024914 -0.100031 + 11H 1s 0.302742 -0.354085 -0.021773 -0.125658 0.146706 -0.010424 + 12H 1s -0.354343 0.319117 0.049738 0.048218 -0.064083 0.049694 + 13C 1s 0.009343 0.008914 -0.065563 0.057362 0.034550 -0.005320 + 13C 2s -0.052238 -0.044979 0.525153 -0.475932 -0.284596 0.013709 + 13C 1pz 0.000582 0.002664 -0.066811 0.083722 0.052387 0.036452 + 13C 1px 0.368244 0.461267 -0.325550 0.531163 0.467848 0.084029 + 13C 1py -0.375548 -0.443645 -0.546230 0.576773 0.210112 0.401621 + 14H 1s -0.291605 -0.382844 -0.048718 -0.097264 -0.179429 0.008946 + 15C 1s 0.003393 -0.006828 0.062656 -0.070084 -0.041014 -0.017773 + 15C 2s -0.025011 0.049842 -0.495368 0.569083 0.340975 0.158598 + 15C 1pz 0.000593 -0.005364 -0.068688 0.074580 0.041283 0.025431 + 15C 1px -0.355756 -0.421586 -0.519924 0.494564 0.204635 0.259608 + 15C 1py 0.376935 0.365373 -0.384783 0.482421 0.342314 0.070962 + 16H 1s -0.285005 -0.391012 -0.140798 0.084939 -0.014657 0.131374 + 17H 1s 0.357418 0.325966 0.014194 0.034210 0.071052 -0.050111 + 18C 1s -0.021691 -0.022012 0.038362 -0.033089 -0.028234 0.051124 + 18C 2s 0.168564 0.166641 -0.281072 0.254415 0.212407 -0.390978 + 18C 1pz 0.059406 -0.028284 -0.034376 -0.013136 -0.074688 0.012494 + 18C 1px 0.203550 -0.244025 0.103028 -0.032130 -0.454969 0.492774 + 18C 1py 0.513826 -0.083896 -0.489106 -0.093251 -0.478815 -0.366053 + 19H 1s -0.043555 0.104295 -0.077106 -0.090711 0.092347 -0.250641 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001966 + 1 C : -0.062737 + 2 C : -0.063865 + 3 C : 0.003978 + 4 C : -0.064991 + 5 H : 0.063248 + 6 H : 0.063562 + 7 H : 0.061690 + 8 C : -0.057198 + 9 C : -0.131792 + 10 H : 0.063018 + 11 H : 0.062133 + 12 H : 0.064127 + 13 C : -0.056945 + 14 H : 0.060628 + 15 C : -0.131941 + 16 H : 0.062147 + 17 H : 0.064315 + 18 C : -0.062672 + 19 H : 0.061328 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115500 s : 3.115500 + pz : 0.992679 p : 2.882534 + px : 0.953654 + py : 0.936200 + 1 C s : 3.124409 s : 3.124409 + pz : 1.000949 p : 2.938328 + px : 0.970296 + py : 0.967083 + 2 C s : 3.124760 s : 3.124760 + pz : 1.003671 p : 2.939105 + px : 0.976893 + py : 0.958541 + 3 C s : 3.116121 s : 3.116121 + pz : 0.986872 p : 2.879901 + px : 0.956441 + py : 0.936588 + 4 C s : 3.125226 s : 3.125226 + pz : 1.005564 p : 2.939765 + px : 0.967433 + py : 0.966767 + 5 H s : 0.936752 s : 0.936752 + 6 H s : 0.936438 s : 0.936438 + 7 H s : 0.938310 s : 0.938310 + 8 C s : 3.132092 s : 3.132092 + pz : 0.991402 p : 2.925106 + px : 0.988422 + py : 0.945282 + 9 C s : 3.141600 s : 3.141600 + pz : 1.002471 p : 2.990192 + px : 0.993603 + py : 0.994118 + 10 H s : 0.936982 s : 0.936982 + 11 H s : 0.937867 s : 0.937867 + 12 H s : 0.935873 s : 0.935873 + 13 C s : 3.131855 s : 3.131855 + pz : 0.993066 p : 2.925090 + px : 0.987740 + py : 0.944284 + 14 H s : 0.939372 s : 0.939372 + 15 C s : 3.140784 s : 3.140784 + pz : 1.010421 p : 2.991157 + px : 0.990794 + py : 0.989942 + 16 H s : 0.937853 s : 0.937853 + 17 H s : 0.935685 s : 0.935685 + 18 C s : 3.126342 s : 3.126342 + pz : 1.001457 p : 2.936330 + px : 0.974412 + py : 0.960461 + 19 H s : 0.938672 s : 0.938672 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0041 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0587 +B( 0-C , 5-H ) : -0.0511 B( 0-C , 13-C ) : 0.8088 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0076 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0307 +B( 1-C , 3-C ) : -0.0590 B( 1-C , 5-H ) : 0.7899 B( 1-C , 6-H ) : -0.0526 +B( 1-C , 18-C ) : -0.0666 B( 2-C , 3-C ) : 1.0047 B( 2-C , 4-C ) : -0.0665 +B( 2-C , 5-H ) : -0.0531 B( 2-C , 6-H ) : 0.7899 B( 2-C , 8-C ) : -0.0520 +B( 3-C , 4-C ) : 1.0072 B( 3-C , 6-H ) : -0.0520 B( 3-C , 7-H ) : -0.0524 +B( 3-C , 8-C ) : 0.8032 B( 3-C , 9-C ) : -0.0521 B( 3-C , 11-H ) : -0.0515 +B( 3-C , 18-C ) : -0.0593 B( 4-C , 7-H ) : 0.7894 B( 4-C , 8-C ) : -0.0572 +B( 4-C , 18-C ) : 1.0294 B( 4-C , 19-H ) : -0.0524 B( 7-H , 18-C ) : -0.0521 +B( 8-C , 9-C ) : 1.2090 B( 8-C , 10-H ) : -0.0512 B( 8-C , 11-H ) : 0.7839 +B( 8-C , 12-H ) : -0.0509 B( 9-C , 10-H ) : 0.7847 B( 9-C , 11-H ) : -0.0581 +B( 9-C , 12-H ) : 0.7880 B( 13-C , 14-H ) : 0.7859 B( 13-C , 15-C ) : 1.2070 +B( 13-C , 16-H ) : -0.0502 B( 13-C , 17-H ) : -0.0513 B( 13-C , 18-C ) : -0.0593 +B( 14-H , 15-C ) : -0.0590 B( 15-C , 16-H ) : 0.7847 B( 15-C , 17-H ) : 0.7888 +B( 18-C , 19-H ) : 0.7894 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.009045 + 1 C : -0.033397 + 2 C : -0.034815 + 3 C : 0.011776 + 4 C : -0.036051 + 5 H : 0.031544 + 6 H : 0.031480 + 7 H : 0.029876 + 8 C : -0.022896 + 9 C : -0.075411 + 10 H : 0.032969 + 11 H : 0.030134 + 12 H : 0.033523 + 13 C : -0.023049 + 14 H : 0.028806 + 15 C : -0.075823 + 16 H : 0.032628 + 17 H : 0.033702 + 18 C : -0.033649 + 19 H : 0.029610 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011456 s : 3.011456 + pz : 0.992381 p : 2.979499 + px : 1.005956 + py : 0.981163 + 1 C s : 3.006453 s : 3.006453 + pz : 1.001700 p : 3.026944 + px : 1.011246 + py : 1.013998 + 2 C s : 3.006808 s : 3.006808 + pz : 1.004583 p : 3.028007 + px : 1.011992 + py : 1.011432 + 3 C s : 3.011707 s : 3.011707 + pz : 0.987481 p : 2.976517 + px : 1.007761 + py : 0.981275 + 4 C s : 3.007334 s : 3.007334 + pz : 1.006312 p : 3.028717 + px : 1.008907 + py : 1.013498 + 5 H s : 0.968456 s : 0.968456 + 6 H s : 0.968520 s : 0.968520 + 7 H s : 0.970124 s : 0.970124 + 8 C s : 3.012917 s : 3.012917 + pz : 1.003402 p : 3.009979 + px : 1.017468 + py : 0.989109 + 9 C s : 3.008235 s : 3.008235 + pz : 1.017562 p : 3.067177 + px : 1.024251 + py : 1.025364 + 10 H s : 0.967031 s : 0.967031 + 11 H s : 0.969866 s : 0.969866 + 12 H s : 0.966477 s : 0.966477 + 13 C s : 3.013050 s : 3.013050 + pz : 0.993100 p : 3.009999 + px : 1.023005 + py : 0.993894 + 14 H s : 0.971194 s : 0.971194 + 15 C s : 3.007671 s : 3.007671 + pz : 1.011782 p : 3.068152 + px : 1.027441 + py : 1.028929 + 16 H s : 0.967372 s : 0.967372 + 17 H s : 0.966298 s : 0.966298 + 18 C s : 3.008487 s : 3.008487 + pz : 1.002475 p : 3.025161 + px : 1.009639 + py : 1.013047 + 19 H s : 0.970390 s : 0.970390 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.4001 B( 0-C , 3-C ) : 0.1066 B( 0-C , 13-C ) : 1.0475 +B( 0-C , 18-C ) : 1.4020 B( 1-C , 2-C ) : 1.4645 B( 1-C , 4-C ) : 0.1071 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.4025 B( 2-C , 6-H ) : 0.9780 +B( 2-C , 18-C ) : 0.1065 B( 3-C , 4-C ) : 1.4053 B( 3-C , 8-C ) : 1.0383 +B( 4-C , 7-H ) : 0.9789 B( 4-C , 18-C ) : 1.4615 B( 8-C , 9-C ) : 1.9616 +B( 8-C , 11-H ) : 0.9750 B( 9-C , 10-H ) : 0.9823 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9514 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04060 -11.04022 -11.03240 -11.03203 -11.02884 -11.02835 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.8 99.0 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 89.0 4.1 + 2 C s 0.0 0.0 0.0 0.0 9.1 4.5 + 3 C s 99.0 0.8 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.7 17.7 + 8 C s 0.0 0.0 99.7 0.0 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.0 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 1.1 73.7 + + 6 7 8 9 10 11 + -11.02820 -11.02791 -11.01815 -11.01747 -1.10647 -1.03165 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 1 C s 6.8 0.0 0.0 0.0 11.9 1.9 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.0 + 2 C s 86.3 0.1 0.0 0.0 12.0 1.8 + 2 C px 0.0 0.0 0.0 0.0 1.5 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.4 11.6 + 3 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 4 C s 0.9 80.6 0.0 0.0 12.0 1.7 + 4 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 4 C py 0.0 0.0 0.0 0.0 0.5 1.0 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.3 + 8 C s 0.0 0.0 0.1 0.0 3.0 15.0 + 8 C pz 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C px 0.0 0.0 0.0 0.0 0.0 0.3 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.1 + 9 C s 0.0 0.0 99.7 0.0 0.8 8.2 + 9 C pz 0.0 0.0 0.0 0.0 0.0 0.3 + 9 C px 0.0 0.0 0.0 0.0 0.1 0.8 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.6 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.6 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 0.0 99.7 0.7 7.9 +15 C px 0.0 0.0 0.0 0.0 0.1 0.6 +15 C py 0.0 0.0 0.0 0.0 0.2 1.0 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 5.9 19.1 0.0 0.0 12.0 1.8 +18 C px 0.0 0.0 0.0 0.0 1.5 0.3 +18 C py 0.0 0.0 0.0 0.0 0.1 1.4 +19 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 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1.1 0.4 +15 C s 1.1 0.0 0.6 15.2 5.6 5.1 +15 C px 0.2 0.0 1.2 4.6 1.7 0.2 +15 C py 0.1 0.2 4.7 0.5 0.5 0.4 +16 H s 0.5 0.1 1.2 15.1 5.6 2.8 +17 H s 1.1 0.1 6.9 5.3 2.5 2.8 +18 C s 0.1 0.5 4.7 0.0 0.2 9.3 +18 C pz 0.1 0.1 0.0 0.0 0.0 0.0 +18 C px 0.6 0.1 5.9 0.3 0.1 1.0 +18 C py 1.5 1.9 2.0 0.6 0.0 0.3 +19 H s 0.0 0.7 15.6 0.7 0.2 7.7 + + 48 49 50 51 52 53 + 0.72820 0.76280 0.82822 0.87312 0.88339 0.90398 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 12.3 0.0 6.5 0.2 0.0 1.6 + 0 C px 0.3 4.0 0.2 12.8 1.4 0.6 + 0 C py 0.0 0.1 10.9 0.8 0.4 0.0 + 1 C s 4.5 11.2 0.2 1.7 3.0 7.0 + 1 C px 0.0 0.1 4.3 10.2 2.8 0.4 + 1 C py 3.4 0.0 0.2 0.8 4.0 15.1 + 2 C s 5.4 9.1 0.0 6.7 1.0 5.4 + 2 C pz 0.0 0.0 0.0 0.0 0.2 0.1 + 2 C px 0.5 0.0 5.5 0.8 11.0 0.1 + 2 C py 2.0 0.1 0.0 1.6 0.4 17.0 + 3 C s 7.7 0.0 5.9 0.0 0.0 1.4 + 3 C px 0.0 4.5 1.9 4.3 7.9 0.1 + 3 C py 0.0 0.4 9.0 2.5 1.9 0.1 + 4 C s 0.2 12.5 2.9 1.3 4.1 1.8 + 4 C pz 0.0 0.0 0.1 0.1 0.1 0.0 + 4 C px 2.8 0.2 5.4 1.3 3.7 6.4 + 4 C py 0.7 2.1 0.5 9.5 2.0 1.1 + 5 H s 4.9 5.2 1.5 1.1 7.9 0.0 + 6 H s 5.3 2.7 2.3 4.8 3.3 0.1 + 7 H s 0.3 2.0 0.1 6.7 1.0 2.7 + 8 C s 4.9 0.7 2.6 2.5 2.6 1.8 + 8 C pz 0.2 0.2 0.5 0.0 1.8 0.5 + 8 C px 0.5 0.1 0.7 0.0 1.0 0.7 + 8 C py 0.0 0.0 0.1 0.1 0.0 1.6 + 9 C s 2.1 0.9 0.2 0.0 1.0 0.0 + 9 C pz 0.0 0.0 0.6 0.5 0.0 1.0 + 9 C px 0.0 0.8 0.5 1.3 0.8 1.3 + 9 C py 0.0 2.5 3.2 0.1 6.2 1.6 +10 H s 1.1 0.4 1.0 0.7 0.8 1.9 +11 H s 3.7 0.1 2.5 0.5 0.2 3.3 +12 H s 1.0 3.4 3.0 0.0 2.2 1.1 +13 C s 9.6 0.5 2.4 5.1 0.4 3.1 +13 C px 1.2 0.0 1.5 2.5 0.1 1.2 +13 C py 0.2 0.1 0.0 0.3 0.0 0.5 +14 H s 7.2 0.0 2.6 0.0 0.1 3.3 +15 C s 4.9 3.9 0.3 1.6 0.2 0.0 +15 C px 0.1 0.8 2.4 0.2 0.8 2.8 +15 C py 0.0 4.6 3.0 8.6 0.0 0.1 +16 H s 2.9 2.9 1.0 0.5 1.2 1.5 +17 H s 1.8 6.7 4.0 2.2 0.0 0.5 +18 C s 5.4 11.7 3.2 4.6 0.1 1.2 +18 C px 0.6 0.1 5.1 1.1 7.9 4.0 +18 C py 1.3 2.6 1.7 0.0 8.0 3.8 +19 H s 0.8 2.7 0.1 0.0 8.2 2.1 + + 54 55 56 57 58 59 + 0.94359 0.98224 1.01277 1.06905 1.14046 1.16479 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.0 0.1 0.8 0.1 0.4 1.8 + 0 C pz 0.0 0.1 0.0 0.0 0.2 0.0 + 0 C px 0.0 0.9 1.2 4.3 13.4 2.7 + 0 C py 0.2 8.2 0.2 0.3 1.9 10.5 + 1 C s 0.0 0.9 0.2 0.9 0.1 2.9 + 1 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 1 C px 4.4 0.7 0.9 0.6 2.1 9.8 + 1 C py 0.3 0.4 5.1 0.1 9.0 1.7 + 2 C s 0.0 0.3 0.1 1.1 0.2 2.7 + 2 C pz 0.0 0.0 0.1 0.0 0.0 0.0 + 2 C px 3.7 0.7 0.3 0.8 0.2 10.7 + 2 C py 0.9 1.1 6.0 1.1 10.1 0.2 + 3 C s 9.1 0.4 0.7 0.1 0.4 1.9 + 3 C pz 0.0 0.0 0.1 0.4 0.2 0.1 + 3 C px 0.0 3.7 1.4 5.2 12.8 0.2 + 3 C py 0.1 6.7 0.2 1.7 0.2 11.6 + 4 C s 0.5 0.6 1.2 0.8 0.5 2.3 + 4 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 4 C px 3.6 2.0 0.0 0.3 8.7 3.4 + 4 C py 5.8 0.1 7.6 1.2 2.8 5.8 + 5 H s 0.6 1.5 0.1 0.0 0.1 2.2 + 6 H s 0.8 1.2 0.0 0.0 0.1 2.0 + 7 H s 0.0 0.2 0.4 0.3 0.3 1.7 + 8 C s 0.0 0.0 5.2 3.5 0.9 0.1 + 8 C pz 1.2 0.9 2.5 3.2 0.9 0.0 + 8 C px 1.2 0.7 5.7 10.5 3.1 0.5 + 8 C py 6.1 11.9 3.4 4.6 0.0 2.9 + 9 C s 0.0 0.0 4.4 5.5 1.0 0.2 + 9 C pz 1.0 2.0 2.6 3.2 0.3 0.4 + 9 C px 0.9 2.4 6.8 7.3 0.7 0.6 + 9 C py 6.7 5.0 3.0 3.5 1.3 0.0 +10 H s 2.6 3.9 0.3 0.3 0.0 0.3 +11 H s 2.7 3.5 0.1 0.6 0.6 0.0 +12 H s 3.6 2.8 0.1 0.1 0.1 0.0 +13 C s 0.0 0.1 4.2 3.2 1.2 0.0 +13 C pz 0.0 0.0 0.1 0.2 0.1 0.0 +13 C px 4.3 6.5 2.7 7.1 5.5 0.1 +13 C py 4.2 6.4 7.9 8.5 0.9 4.6 +14 H s 2.5 4.2 0.0 0.4 0.9 0.0 +15 C s 0.0 0.0 3.7 4.8 1.7 0.4 +15 C pz 0.0 0.0 0.1 0.1 0.0 0.0 +15 C px 4.0 5.4 7.2 6.3 1.0 1.8 +15 C py 4.4 4.0 3.8 5.9 2.9 0.1 +16 H s 2.4 4.2 0.7 0.3 0.0 0.5 +17 H s 3.6 3.0 0.0 0.1 0.2 0.0 +18 C s 0.7 0.6 1.2 1.2 0.7 2.1 +18 C pz 0.1 0.0 0.0 0.0 0.2 0.0 +18 C px 1.1 1.9 0.3 0.0 5.5 6.0 +18 C py 7.7 0.2 7.1 0.2 6.5 3.4 +19 H s 0.0 0.4 0.2 0.2 0.3 1.7 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9980 6.0000 0.0020 3.9802 3.9802 -0.0000 + 1 C 6.0627 6.0000 -0.0627 3.9791 3.9791 -0.0000 + 2 C 6.0639 6.0000 -0.0639 3.9787 3.9787 -0.0000 + 3 C 5.9960 6.0000 0.0040 3.9802 3.9802 0.0000 + 4 C 6.0650 6.0000 -0.0650 3.9787 3.9787 -0.0000 + 5 H 0.9368 1.0000 0.0632 0.9960 0.9960 0.0000 + 6 H 0.9364 1.0000 0.0636 0.9960 0.9960 0.0000 + 7 H 0.9383 1.0000 0.0617 0.9962 0.9962 -0.0000 + 8 C 6.0572 6.0000 -0.0572 3.9763 3.9763 -0.0000 + 9 C 6.1318 6.0000 -0.1318 3.9749 3.9749 0.0000 + 10 H 0.9370 1.0000 0.0630 0.9960 0.9960 -0.0000 + 11 H 0.9379 1.0000 0.0621 0.9961 0.9961 0.0000 + 12 H 0.9359 1.0000 0.0641 0.9959 0.9959 -0.0000 + 13 C 6.0569 6.0000 -0.0569 3.9764 3.9764 -0.0000 + 14 H 0.9394 1.0000 0.0606 0.9963 0.9963 0.0000 + 15 C 6.1319 6.0000 -0.1319 3.9753 3.9753 0.0000 + 16 H 0.9379 1.0000 0.0621 0.9961 0.9961 0.0000 + 17 H 0.9357 1.0000 0.0643 0.9959 0.9959 0.0000 + 18 C 6.0627 6.0000 -0.0627 3.9786 3.9786 -0.0000 + 19 H 0.9387 1.0000 0.0613 0.9962 0.9962 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3915 B( 0-C , 3-C ) : 0.1069 B( 0-C , 13-C ) : 1.0339 +B( 0-C , 18-C ) : 1.3932 B( 1-C , 2-C ) : 1.4557 B( 1-C , 4-C ) : 0.1068 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3939 B( 2-C , 6-H ) : 0.9699 +B( 2-C , 18-C ) : 0.1062 B( 3-C , 4-C ) : 1.3966 B( 3-C , 8-C ) : 1.0249 +B( 4-C , 7-H ) : 0.9707 B( 4-C , 18-C ) : 1.4527 B( 8-C , 9-C ) : 1.9541 +B( 8-C , 11-H ) : 0.9669 B( 9-C , 10-H ) : 0.9746 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9439 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.971 sec +Sum of individual times .... 2.776 sec ( 93.5%) + +Fock matrix formation .... 2.766 sec ( 93.1%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.2%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.1%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.776950117763 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.011.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.011.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.124464, 0.019535 0.054725) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 1.36676 0.23086 0.59939 +Nuclear contribution : -1.34905 -0.21174 -0.59316 + ----------------------------------------- +Total Dipole Moment : 0.01771 0.01912 0.00623 + ----------------------------------------- +Magnitude (a.u.) : 0.02680 +Magnitude (Debye) : 0.06812 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.144121 0.023891 0.020661 +Rotational constants in MHz : 4320.646493 716.239039 619.389046 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.016645 0.020833 0.002663 +x,y,z [Debye]: -0.042308 0.052953 0.006768 + + + + ************************************************************* + * RELAXED SURFACE SCAN STEP 12 * + * * + * Dihedral ( 9, 8, 3, 2) : 360.00000000 * + ************************************************************* + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +Imposing constraints: + Iter 0: RMS(Cart)= 0.0300375263 RMS(Int)= 0.4814759848 + Iter 1: RMS(Cart)= 0.0300375263 RMS(Int)= 0.3924705763 + Iter 2: RMS(Cart)= 0.0300375263 RMS(Int)= 0.3047930458 + Iter 3: RMS(Cart)= 0.0300375263 RMS(Int)= 0.2189999757 + Iter 4: RMS(Cart)= 0.0300375263 RMS(Int)= 0.1355727646 + Iter 5: RMS(Cart)= 0.0203613524 RMS(Int)= 0.0805692823 + Iter 6: RMS(Cart)= 0.0121005097 RMS(Int)= 0.0485238952 + Iter 7: RMS(Cart)= 0.0072876889 RMS(Int)= 0.0294647570 + Iter 8: RMS(Cart)= 0.0044252421 RMS(Int)= 0.0179817316 + Iter 9: RMS(Cart)= 0.0027006337 RMS(Int)= 0.0110077063 + Iter 10: RMS(Cart)= 0.0016532213 RMS(Int)= 0.0067512169 + Iter 11: RMS(Cart)= 0.0010139493 RMS(Int)= 0.0041454406 + Iter 12: RMS(Cart)= 0.0006225939 RMS(Int)= 0.0025472327 + Iter 13: RMS(Cart)= 0.0003825628 RMS(Int)= 0.0015658734 + Iter 14: RMS(Cart)= 0.0002351748 RMS(Int)= 0.0009628565 + Iter 15: RMS(Cart)= 0.0001446091 RMS(Int)= 0.0005921591 + Iter 16: RMS(Cart)= 0.0000889350 RMS(Int)= 0.0003642163 + Iter 17: RMS(Cart)= 0.0000547008 RMS(Int)= 0.0002240308 + Iter 18: RMS(Cart)= 0.0000336466 RMS(Int)= 0.0001378074 + Iter 19: RMS(Cart)= 0.0000206970 RMS(Int)= 0.0000847711 + Iter 20: RMS(Cart)= 0.0000127316 RMS(Int)= 0.0000521470 + Iter 21: RMS(Cart)= 0.0000078318 RMS(Int)= 0.0000320786 + Iter 22: RMS(Cart)= 0.0000048178 RMS(Int)= 0.0000197334 + Iter 23: RMS(Cart)= 0.0000029637 RMS(Int)= 0.0000121393 + Iter 24: RMS(Cart)= 0.0000018232 RMS(Int)= 0.0000074676 + Iter 25: RMS(Cart)= 0.0000011215 RMS(Int)= 0.0000045938 + Iter 26: RMS(Cart)= 0.0000006899 RMS(Int)= 0.0000028259 + Iter 27: RMS(Cart)= 0.0000004244 RMS(Int)= 0.0000017384 + Iter 28: RMS(Cart)= 0.0000002611 RMS(Int)= 0.0000010694 + Iter 29: RMS(Cart)= 0.0000001606 RMS(Int)= 0.0000006579 + Iter 30: RMS(Cart)= 0.0000000988 RMS(Int)= 0.0000004047 + Iter 31: RMS(Cart)= 0.0000000608 RMS(Int)= 0.0000002490 + Iter 32: RMS(Cart)= 0.0000000374 RMS(Int)= 0.0000001531 + Iter 33: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000942 +CONVERGED +Small eigenvalue found = 1.562e-02 +The first mode is .... 36 +The number of degrees of freedom .... 54 +Storing new coordinates .... done + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4000 0.611966 + 2. B(C 2,C 1) 1.3831 0.642408 + 3. B(C 3,C 2) 1.3997 0.614075 + 4. B(C 4,C 3) 1.3946 0.614799 + 5. B(H 5,C 1) 1.0838 0.371672 + 6. B(H 6,C 2) 1.0874 0.370788 + 7. B(H 7,C 4) 1.0829 0.370023 + 8. B(C 8,C 3) 1.5089 0.419263 + 9. B(C 9,C 8) 1.3667 0.830013 + 10. B(H 10,C 9) 1.1291 0.372088 + 11. B(H 11,C 8) 1.0968 0.367040 + 12. B(H 12,C 9) 1.0825 0.371833 + 13. B(C 13,C 0) 1.4971 0.422722 + 14. B(H 14,C 13) 1.0870 0.367558 + 15. B(C 15,C 13) 1.3147 0.827314 + 16. B(H 16,C 15) 1.0830 0.373039 + 17. B(H 17,C 15) 1.0818 0.372035 + 18. B(C 18,C 0) 1.3972 0.611836 + 19. B(C 18,C 4) 1.3829 0.642731 + 20. B(H 19,C 18) 1.0840 0.370023 + 21. A(C 13,C 0,C 18) 119.0475 0.404465 + 22. A(C 1,C 0,C 18) 118.0320 0.432018 + 23. A(C 1,C 0,C 13) 122.9165 0.404480 + 24. A(C 0,C 1,C 2) 120.9771 0.435825 + 25. A(C 0,C 1,H 5) 120.1418 0.354022 + 26. A(C 2,C 1,H 5) 118.8793 0.356950 + 27. A(C 1,C 2,H 6) 119.4038 0.356805 + 28. A(C 1,C 2,C 3) 120.6560 0.436095 + 29. A(C 3,C 2,H 6) 119.9315 0.354085 + 30. A(C 2,C 3,C 8) 120.9984 0.404139 + 31. A(C 4,C 3,C 8) 119.8201 0.404223 + 32. A(C 2,C 3,C 4) 118.3430 0.432661 + 33. A(C 3,C 4,H 7) 119.5444 0.354032 + 34. A(H 7,C 4,C 18) 119.6603 0.356711 + 35. A(C 3,C 4,C 18) 120.7935 0.436227 + 36. A(C 3,C 8,C 9) 121.8174 0.426382 + 37. A(C 3,C 8,H 11) 115.2854 0.331591 + 38. A(C 9,C 8,H 11) 121.3905 0.372143 + 39. A(H 10,C 9,H 12) 114.5793 0.293822 + 40. A(C 8,C 9,H 10) 125.0186 0.373020 + 41. A(C 8,C 9,H 12) 120.4020 0.372976 + 42. A(C 0,C 13,H 14) 114.1858 0.332120 + 43. A(C 0,C 13,C 15) 126.7956 0.426761 + 44. A(H 14,C 13,C 15) 119.0186 0.372025 + 45. A(C 13,C 15,H 16) 123.1862 0.372975 + 46. A(C 13,C 15,H 17) 121.1676 0.372801 + 47. A(H 16,C 15,H 17) 115.6462 0.293966 + 48. A(C 0,C 18,C 4) 121.0479 0.435848 + 49. A(C 0,C 18,H 19) 119.3777 0.353742 + 50. A(C 4,C 18,H 19) 119.5724 0.356710 + 51. D(C 2,C 1,C 0,C 13) -179.8515 0.025874 + 52. D(C 2,C 1,C 0,C 18) -0.5825 0.025874 + 53. D(H 5,C 1,C 0,C 13) -0.3488 0.025874 + 54. D(H 5,C 1,C 0,C 18) 178.9202 0.025874 + 55. D(C 3,C 2,C 1,H 5) 178.3746 0.028688 + 56. D(C 3,C 2,C 1,C 0) -2.1166 0.028688 + 57. D(H 6,C 2,C 1,H 5) -0.5515 0.028688 + 58. D(H 6,C 2,C 1,C 0) 178.9574 0.028688 + 59. D(C 4,C 3,C 2,H 6) -176.5987 0.026063 + 60. D(C 4,C 3,C 2,C 1) 4.4809 0.026063 + 61. D(C 8,C 3,C 2,H 6) -7.1034 0.026063 + 62. D(C 8,C 3,C 2,C 1) 173.9762 0.026063 + 63. D(H 7,C 4,C 3,C 2) 176.2597 0.026129 + 64. D(H 7,C 4,C 3,C 8) 6.6369 0.026129 + 65. D(C 18,C 4,C 3,C 2) -4.2332 0.026129 + 66. D(C 18,C 4,C 3,C 8) -173.8560 0.026129 + 67. D(C 9,C 8,C 3,C 2) -0.0000 0.012032 C + 68. D(C 9,C 8,C 3,C 4) 169.3419 0.012032 + 69. D(H 11,C 8,C 3,C 2) 166.1728 0.012032 + 70. D(H 11,C 8,C 3,C 4) -24.4853 0.012032 + 71. D(H 10,C 9,C 8,C 3) -7.2434 0.050189 + 72. D(H 10,C 9,C 8,H 11) -172.5795 0.050189 + 73. D(H 12,C 9,C 8,C 3) 172.6241 0.050189 + 74. D(H 12,C 9,C 8,H 11) 7.2880 0.050189 + 75. D(H 14,C 13,C 0,C 1) 179.4689 0.012224 + 76. D(H 14,C 13,C 0,C 18) 0.2070 0.012224 + 77. D(C 15,C 13,C 0,C 1) -0.5232 0.012224 + 78. D(C 15,C 13,C 0,C 18) -179.7851 0.012224 + 79. D(H 16,C 15,C 13,C 0) -0.0104 0.049827 + 80. D(H 16,C 15,C 13,H 14) 179.9978 0.049827 + 81. D(H 17,C 15,C 13,C 0) 179.9921 0.049827 + 82. D(H 17,C 15,C 13,H 14) 0.0003 0.049827 + 83. D(C 4,C 18,C 0,C 1) 0.8377 0.025863 + 84. D(H 19,C 18,C 4,C 3) -178.9070 0.028718 + 85. D(H 19,C 18,C 0,C 1) -178.6419 0.025863 + 86. D(H 19,C 18,C 0,C 13) 0.6561 0.025863 + 87. D(C 0,C 18,C 4,C 3) 1.6144 0.028718 + 88. D(C 4,C 18,C 0,C 13) -179.8643 0.025863 + 89. D(C 0,C 18,C 4,H 7) -178.8791 0.028718 + 90. D(H 19,C 18,C 4,H 7) 0.5995 0.028718 + ----------------------------------------------------------------- + +Number of atoms .... 20 +Number of degrees of freedom .... 90 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.469457 -1.349688 0.033674 + C -0.798605 -0.777516 -0.122940 + C -0.973132 0.593297 -0.065071 + C 0.110242 1.440296 0.195909 + C 1.381362 0.876205 0.301047 + H -1.662016 -1.408068 -0.300530 + H -1.966808 1.011428 -0.207122 + H 2.241050 1.519480 0.441858 + C -0.041887 2.940007 0.128126 + C -1.233540 3.529824 -0.188205 + H -2.156989 2.979919 -0.534342 + H 0.779957 3.514781 0.572097 + H -1.349852 4.603509 -0.114885 + C 0.708431 -2.826414 -0.024258 + H 1.748317 -3.114730 0.106415 + C -0.194447 -3.763470 -0.211913 + H -1.247789 -3.552713 -0.349322 + H 0.081075 -4.809268 -0.237860 + C 1.555176 -0.494261 0.237762 + H 2.549999 -0.912619 0.339559 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.887144 -2.550541 0.063635 + 1 C 6.0000 0 12.011 -1.509146 -1.469291 -0.232324 + 2 C 6.0000 0 12.011 -1.838954 1.121169 -0.122967 + 3 C 6.0000 0 12.011 0.208328 2.721765 0.370213 + 4 C 6.0000 0 12.011 2.610396 1.655788 0.568896 + 5 H 1.0000 0 1.008 -3.140755 -2.660863 -0.567919 + 6 H 1.0000 0 1.008 -3.716729 1.911322 -0.391403 + 7 H 1.0000 0 1.008 4.234971 2.871401 0.834991 + 8 C 6.0000 0 12.011 -0.079155 5.555807 0.242122 + 9 C 6.0000 0 12.011 -2.331054 6.670400 -0.355655 + 10 H 1.0000 0 1.008 -4.076119 5.631230 -1.009759 + 11 H 1.0000 0 1.008 1.473905 6.641974 1.081107 + 12 H 1.0000 0 1.008 -2.550850 8.699372 -0.217102 + 13 C 6.0000 0 12.011 1.338740 -5.341147 -0.045842 + 14 H 1.0000 0 1.008 3.303840 -5.885987 0.201096 + 15 C 6.0000 0 12.011 -0.367452 -7.111927 -0.400457 + 16 H 1.0000 0 1.008 -2.357979 -6.713654 -0.660123 + 17 H 1.0000 0 1.008 0.153210 -9.088200 -0.449491 + 18 C 6.0000 0 12.011 2.938857 -0.934017 0.449306 + 19 H 1.0000 0 1.008 4.818800 -1.724601 0.641674 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.395648172597 0.00000000 0.00000000 + C 2 1 0 1.382433340740 120.97594315 0.00000000 + C 3 2 1 1.394711840133 120.99953490 0.20411639 + C 4 3 2 1.394390973902 118.11112032 358.99258742 + H 2 1 3 1.081390089105 119.98092907 180.28030824 + H 3 2 1 1.082038005874 119.37362685 180.55902428 + H 5 4 3 1.082600395423 119.48774923 180.95421761 + C 4 3 2 1.498592338587 122.01105353 180.32413647 + C 9 4 3 1.312688145035 125.40787678 327.27273197 + H 10 9 4 1.081085709129 122.52446998 1.48479836 + H 9 4 3 1.084803559093 114.98310853 150.48587853 + H 10 9 4 1.081271751965 121.66419576 181.35720097 + C 1 2 3 1.496355854587 122.93451448 180.02576833 + H 14 1 2 1.084420148210 114.15514774 180.01080481 + C 14 1 2 1.313574571390 126.89243566 0.00000000 + H 16 14 1 1.080390672741 123.12906754 0.00000000 + H 16 14 1 1.081123972784 121.27298436 179.99212906 + C 5 4 3 1.382296495965 120.85750852 1.25221023 + H 19 5 4 1.082600584392 119.55131783 179.51526666 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.637392825517 0.00000000 0.00000000 + C 2 1 0 2.612420412401 120.97594315 0.00000000 + C 3 2 1 2.635623413589 120.99953490 0.20411639 + C 4 3 2 2.635017064286 118.11112032 358.99258742 + H 2 1 3 2.043531112346 119.98092907 180.28030824 + H 3 2 1 2.044755497596 119.37362685 180.55902428 + H 5 4 3 2.045818259824 119.48774923 180.95421761 + C 4 3 2 2.831929106321 122.01105353 180.32413647 + C 9 4 3 2.480621093361 125.40787678 327.27273197 + H 10 9 4 2.042955917549 122.52446998 1.48479836 + H 9 4 3 2.049981635789 114.98310853 150.48587853 + H 10 9 4 2.043307487560 121.66419576 181.35720097 + C 1 2 3 2.827702764059 122.93451448 180.02576833 + H 14 1 2 2.049257094223 114.15514774 180.01080481 + C 14 1 2 2.482296196410 126.89243566 0.00000000 + H 16 14 1 2.041642489124 123.12906754 0.00000000 + H 16 14 1 2.043028225378 121.27298436 179.99212906 + C 5 4 3 2.612161813253 120.85750852 1.25221023 + H 19 5 4 2.045818616924 119.55131783 179.51526666 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 451.3298620689 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.698e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.687974540479 Eh + Energy Change : -379.687974540479 Eh + MAX-DP : 0.046073232873 + RMS-DP : 0.001833112076 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.703432913916 Eh + Energy Change : -0.015458373436 Eh + MAX-DP : 0.043276845004 + RMS-DP : 0.001752832552 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.717056098944 Eh + Energy Change : -0.013623185028 Eh + MAX-DP : 0.118251851593 + RMS-DP : 0.004837242386 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.099687103792 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -379.774228918456 Eh + Energy Change : -0.057172819513 Eh + MAX-DP : 0.047568953617 + RMS-DP : 0.002132498195 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.039854390157 + DIIS coefficients: + -0.55649 1.55649 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -379.764503442969 Eh + Energy Change : 0.009725475488 Eh + MAX-DP : 0.012701848359 + RMS-DP : 0.000589702225 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.011016441207 + DIIS coefficients: + -0.02901 -0.26762 1.29663 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -379.763892688638 Eh + Energy Change : 0.000610754330 Eh + MAX-DP : 0.004722540990 + RMS-DP : 0.000273138708 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.004143279225 + DIIS coefficients: + 0.02696 -0.03475 -0.59000 1.59779 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -379.765269090340 Eh + Energy Change : -0.001376401702 Eh + MAX-DP : 0.002908863134 + RMS-DP : 0.000139890134 + Orbital gradient : 0.001391168669 + Orbital Rotation : 0.001391168669 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -379.765598485865 Eh + Energy Change : -0.000329395525 Eh + MAX-DP : 0.000649578799 + RMS-DP : 0.000032509907 + Orbital gradient : 0.000236096906 + Orbital Rotation : 0.000320950992 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -379.765600074302 Eh + Energy Change : -0.000001588437 Eh + MAX-DP : 0.000803806494 + RMS-DP : 0.000034522393 + Orbital gradient : 0.000111591794 + Orbital Rotation : 0.000306236231 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -379.765600627955 Eh + Energy Change : -0.000000553653 Eh + MAX-DP : 0.000127895286 + RMS-DP : 0.000005594100 + Orbital gradient : 0.000024785250 + Orbital Rotation : 0.000039281938 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 10 ! + ---------------------------- + Total Energy : -379.765600644998 Eh + Energy Change : -0.000000017043 Eh + MAX-DP : 0.000044852652 + RMS-DP : 0.000001813059 + Orbital gradient : 0.000012679517 + Orbital Rotation : 0.000013031156 + Actual Damping : 0.0000 + + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.76560065 Eh -10333.94736 eV + +Components: +Nuclear Repulsion : 451.32986207 Eh 12281.30992 eV +Electronic Energy : -831.09546272 Eh -22615.25728 eV +One Electron Energy: -1410.78759753 Eh -38389.48221 eV +Two Electron Energy: 579.69213481 Eh 15774.22493 eV + +Virial components: +Potential Energy : -756.40554058 Eh -20582.84117 eV +Kinetic Energy : 376.63993993 Eh 10248.89381 eV +Virial Ratio : 2.00829880 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.7493e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9607e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5252e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.7995e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5598e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.039451 -300.3987 + 1 2.0000 -11.038482 -300.3724 + 2 2.0000 -11.031531 -300.1832 + 3 2.0000 -11.030563 -300.1569 + 4 2.0000 -11.027986 -300.0868 + 5 2.0000 -11.027445 -300.0720 + 6 2.0000 -11.026930 -300.0580 + 7 2.0000 -11.026830 -300.0553 + 8 2.0000 -11.018586 -299.8310 + 9 2.0000 -11.016900 -299.7851 + 10 2.0000 -1.103754 -30.0347 + 11 2.0000 -1.025781 -27.9129 + 12 2.0000 -0.978818 -26.6350 + 13 2.0000 -0.958262 -26.0756 + 14 2.0000 -0.914622 -24.8881 + 15 2.0000 -0.795209 -21.6387 + 16 2.0000 -0.780522 -21.2391 + 17 2.0000 -0.720944 -19.6179 + 18 2.0000 -0.708404 -19.2767 + 19 2.0000 -0.640935 -17.4407 + 20 2.0000 -0.592117 -16.1123 + 21 2.0000 -0.586702 -15.9650 + 22 2.0000 -0.570752 -15.5309 + 23 2.0000 -0.537608 -14.6291 + 24 2.0000 -0.530136 -14.4257 + 25 2.0000 -0.518323 -14.1043 + 26 2.0000 -0.483622 -13.1600 + 27 2.0000 -0.473008 -12.8712 + 28 2.0000 -0.451843 -12.2953 + 29 2.0000 -0.420994 -11.4558 + 30 2.0000 -0.416768 -11.3408 + 31 2.0000 -0.378629 -10.3030 + 32 2.0000 -0.316819 -8.6211 + 33 2.0000 -0.284236 -7.7345 + 34 2.0000 -0.228159 -6.2085 + 35 0.0000 0.205485 5.5915 + 36 0.0000 0.273494 7.4421 + 37 0.0000 0.309132 8.4119 + 38 0.0000 0.395763 10.7693 + 39 0.0000 0.530726 14.4418 + 40 0.0000 0.568928 15.4813 + 41 0.0000 0.586890 15.9701 + 42 0.0000 0.604690 16.4545 + 43 0.0000 0.646407 17.5896 + 44 0.0000 0.660792 17.9811 + 45 0.0000 0.676902 18.4194 + 46 0.0000 0.692847 18.8533 + 47 0.0000 0.713750 19.4221 + 48 0.0000 0.724837 19.7238 + 49 0.0000 0.763419 20.7737 + 50 0.0000 0.822567 22.3832 + 51 0.0000 0.858500 23.3610 + 52 0.0000 0.876471 23.8500 + 53 0.0000 0.895394 24.3649 + 54 0.0000 0.931467 25.3465 + 55 0.0000 0.967752 26.3339 + 56 0.0000 0.981648 26.7120 + 57 0.0000 1.051371 28.6093 + 58 0.0000 1.136555 30.9272 + 59 0.0000 1.159618 31.5548 +------------------ +MOLECULAR ORBITALS +------------------ + 0 1 2 3 4 5 + -11.03945 -11.03848 -11.03153 -11.03056 -11.02799 -11.02745 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0C 1s -0.991254 0.036407 0.015728 -0.000311 0.008553 -0.009972 + 0C 2s -0.036231 0.001280 -0.005277 -0.000043 0.006675 -0.007746 + 0C 1pz -0.000021 -0.000010 0.000192 0.000001 -0.000538 -0.000538 + 0C 1px -0.000057 0.000025 -0.000475 0.000001 -0.004206 -0.002691 + 0C 1py -0.001034 -0.000129 0.004168 0.000007 0.001622 -0.002824 + 1C 1s -0.010735 -0.001831 -0.004196 0.002155 -0.974243 0.111165 + 1C 2s 0.006734 -0.000146 -0.000016 0.000106 -0.034790 0.004746 + 1C 1pz 0.000503 -0.000035 -0.000010 0.000014 -0.000111 0.000015 + 1C 1px 0.004085 -0.000193 -0.000061 0.000038 -0.000900 0.000029 + 1C 1py -0.001773 0.000072 -0.000008 0.000025 -0.000110 0.000167 + 2C 1s 0.002153 0.010584 -0.001175 0.004811 -0.155791 -0.053114 + 2C 2s -0.000361 -0.006758 -0.000076 0.000065 0.001478 -0.002783 + 2C 1pz -0.000024 -0.000790 -0.000006 0.000014 -0.000208 -0.000009 + 2C 1px -0.000098 -0.003550 -0.000043 0.000063 0.000497 -0.000338 + 2C 1py -0.000083 -0.002661 0.000019 0.000022 -0.004283 0.000647 + 3C 1s 0.036279 0.991229 0.000364 -0.017233 -0.001236 -0.001057 + 3C 2s 0.001386 0.036157 0.000036 0.005148 0.000408 -0.001893 + 3C 1pz -0.000032 -0.000779 -0.000001 -0.000164 -0.000124 -0.000160 + 3C 1px 0.000033 0.000339 -0.000002 -0.000583 -0.000706 -0.001525 + 3C 1py -0.000207 -0.001055 0.000012 0.004185 -0.000315 0.000528 + 4C 1s 0.002208 0.011938 -0.001177 0.005342 0.060927 0.345013 + 4C 2s -0.000370 -0.006797 -0.000064 0.000142 0.001690 0.005912 + 4C 1pz 0.000012 0.000407 0.000006 -0.000044 -0.000026 0.000183 + 4C 1px 0.000120 0.004161 0.000035 -0.000090 -0.000282 -0.000714 + 4C 1py -0.000054 -0.001757 0.000021 0.000009 0.000202 0.003921 + 5H 1s -0.000006 -0.000069 -0.000143 -0.000006 0.006714 -0.000894 + 6H 1s 0.000068 0.000003 0.000000 0.000115 0.000959 0.000280 + 7H 1s 0.000067 -0.000008 -0.000002 0.000064 -0.000331 -0.002297 + 8C 1s -0.000309 -0.016120 -0.000239 -0.991880 -0.002400 0.003515 + 8C 2s -0.000182 -0.006379 -0.000016 -0.035016 -0.000040 0.000120 + 8C 1pz -0.000001 -0.000134 -0.000001 -0.000571 -0.000005 -0.000004 + 8C 1px -0.000011 -0.000358 -0.000000 0.001250 -0.000025 -0.000065 + 8C 1py 0.000121 0.004152 0.000006 -0.000318 -0.000049 0.000043 + 9C 1s -0.000067 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0.171618 0.187844 0.099651 0.069235 -0.078084 -0.260459 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.001945 + 1 C : -0.062639 + 2 C : -0.062439 + 3 C : 0.001606 + 4 C : -0.065730 + 5 H : 0.062243 + 6 H : 0.062767 + 7 H : 0.061123 + 8 C : -0.056337 + 9 C : -0.116740 + 10 H : 0.057697 + 11 H : 0.061548 + 12 H : 0.059329 + 13 C : -0.056596 + 14 H : 0.060196 + 15 C : -0.131544 + 16 H : 0.061731 + 17 H : 0.063871 + 18 C : -0.062822 + 19 H : 0.060788 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.117284 s : 3.117284 + pz : 0.992279 p : 2.880771 + px : 0.953222 + py : 0.935270 + 1 C s : 3.126241 s : 3.126241 + pz : 1.000991 p : 2.936397 + px : 0.969703 + py : 0.965703 + 2 C s : 3.126980 s : 3.126980 + pz : 0.997639 p : 2.935459 + px : 0.979169 + py : 0.958651 + 3 C s : 3.122367 s : 3.122367 + pz : 0.986252 p : 2.876027 + px : 0.954156 + py : 0.935620 + 4 C s : 3.125856 s : 3.125856 + pz : 1.006657 p : 2.939874 + px : 0.966535 + py : 0.966682 + 5 H s : 0.937757 s : 0.937757 + 6 H s : 0.937233 s : 0.937233 + 7 H s : 0.938877 s : 0.938877 + 8 C s : 3.155224 s : 3.155224 + pz : 0.996725 p : 2.901114 + px : 0.970473 + py : 0.933916 + 9 C s : 3.166111 s : 3.166111 + pz : 1.006472 p : 2.950629 + px : 0.958230 + py : 0.985927 + 10 H s : 0.942303 s : 0.942303 + 11 H s : 0.938452 s : 0.938452 + 12 H s : 0.940671 s : 0.940671 + 13 C s : 3.132926 s : 3.132926 + pz : 0.992845 p : 2.923670 + px : 0.987231 + py : 0.943595 + 14 H s : 0.939804 s : 0.939804 + 15 C s : 3.141627 s : 3.141627 + pz : 1.010441 p : 2.989917 + px : 0.989843 + py : 0.989633 + 16 H s : 0.938269 s : 0.938269 + 17 H s : 0.936129 s : 0.936129 + 18 C s : 3.127177 s : 3.127177 + pz : 1.001521 p : 2.935646 + px : 0.973442 + py : 0.960683 + 19 H s : 0.939212 s : 0.939212 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 0.9992 B( 0-C , 2-C ) : -0.0582 B( 0-C , 4-C ) : -0.0589 +B( 0-C , 5-H ) : -0.0504 B( 0-C , 13-C ) : 0.8084 B( 0-C , 14-H ) : -0.0526 +B( 0-C , 18-C ) : 1.0079 B( 0-C , 19-H ) : -0.0522 B( 1-C , 2-C ) : 1.0324 +B( 1-C , 3-C ) : -0.0591 B( 1-C , 5-H ) : 0.7886 B( 1-C , 6-H ) : -0.0523 +B( 1-C , 18-C ) : -0.0657 B( 2-C , 3-C ) : 0.9990 B( 2-C , 4-C ) : -0.0650 +B( 2-C , 5-H ) : -0.0534 B( 2-C , 6-H ) : 0.7893 B( 2-C , 8-C ) : -0.0511 +B( 3-C , 4-C ) : 1.0057 B( 3-C , 6-H ) : -0.0505 B( 3-C , 7-H ) : -0.0523 +B( 3-C , 8-C ) : 0.7989 B( 3-C , 9-C ) : -0.0524 B( 3-C , 11-H ) : -0.0500 +B( 3-C , 18-C ) : -0.0594 B( 4-C , 7-H ) : 0.7892 B( 4-C , 8-C ) : -0.0568 +B( 4-C , 18-C ) : 1.0271 B( 4-C , 19-H ) : -0.0523 B( 7-H , 18-C ) : -0.0521 +B( 8-C , 9-C ) : 1.1637 B( 8-C , 11-H ) : 0.7774 B( 8-C , 12-H ) : -0.0502 +B( 9-C , 10-H ) : 0.7655 B( 9-C , 12-H ) : 0.7806 B( 13-C , 14-H ) : 0.7848 +B( 13-C , 15-C ) : 1.2057 B( 13-C , 17-H ) : -0.0514 B( 13-C , 18-C ) : -0.0594 +B( 14-H , 15-C ) : -0.0586 B( 15-C , 16-H ) : 0.7837 B( 15-C , 17-H ) : 0.7883 +B( 18-C , 19-H ) : 0.7887 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.008911 + 1 C : -0.033368 + 2 C : -0.034559 + 3 C : 0.009005 + 4 C : -0.036564 + 5 H : 0.030832 + 6 H : 0.032025 + 7 H : 0.029474 + 8 C : -0.025081 + 9 C : -0.062392 + 10 H : 0.031316 + 11 H : 0.030323 + 12 H : 0.028933 + 13 C : -0.022846 + 14 H : 0.028581 + 15 C : -0.075699 + 16 H : 0.032408 + 17 H : 0.033355 + 18 C : -0.033902 + 19 H : 0.029249 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.013424 s : 3.013424 + pz : 0.992680 p : 2.977666 + px : 1.004608 + py : 0.980378 + 1 C s : 3.008490 s : 3.008490 + pz : 1.002240 p : 3.024878 + px : 1.009258 + py : 1.013380 + 2 C s : 3.009905 s : 3.009905 + pz : 0.999970 p : 3.024654 + px : 1.013504 + py : 1.011180 + 3 C s : 3.018077 s : 3.018077 + pz : 0.987327 p : 2.972919 + px : 1.005427 + py : 0.980164 + 4 C s : 3.007863 s : 3.007863 + pz : 1.007183 p : 3.028701 + px : 1.007507 + py : 1.014011 + 5 H s : 0.969168 s : 0.969168 + 6 H s : 0.967975 s : 0.967975 + 7 H s : 0.970526 s : 0.970526 + 8 C s : 3.038334 s : 3.038334 + pz : 0.999470 p : 2.986747 + px : 1.009435 + py : 0.977841 + 9 C s : 3.036826 s : 3.036826 + pz : 1.009561 p : 3.025566 + px : 0.999847 + py : 1.016158 + 10 H s : 0.968684 s : 0.968684 + 11 H s : 0.969677 s : 0.969677 + 12 H s : 0.971067 s : 0.971067 + 13 C s : 3.014287 s : 3.014287 + pz : 0.993372 p : 3.008559 + px : 1.022355 + py : 0.992831 + 14 H s : 0.971419 s : 0.971419 + 15 C s : 3.008741 s : 3.008741 + pz : 1.012336 p : 3.066959 + px : 1.026576 + py : 1.028047 + 16 H s : 0.967592 s : 0.967592 + 17 H s : 0.966645 s : 0.966645 + 18 C s : 3.009433 s : 3.009433 + pz : 1.002809 p : 3.024469 + px : 1.008691 + py : 1.012969 + 19 H s : 0.970751 s : 0.970751 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3926 B( 0-C , 3-C ) : 0.1062 B( 0-C , 13-C ) : 1.0483 +B( 0-C , 18-C ) : 1.4056 B( 1-C , 2-C ) : 1.4739 B( 1-C , 4-C ) : 0.1050 +B( 1-C , 5-H ) : 0.9769 B( 2-C , 3-C ) : 1.3921 B( 2-C , 6-H ) : 0.9748 +B( 2-C , 18-C ) : 0.1058 B( 3-C , 4-C ) : 1.4065 B( 3-C , 8-C ) : 1.0478 +B( 4-C , 7-H ) : 0.9787 B( 4-C , 18-C ) : 1.4581 B( 8-C , 9-C ) : 1.9457 +B( 8-C , 11-H ) : 0.9783 B( 9-C , 10-H ) : 0.9810 B( 9-C , 12-H ) : 0.9864 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9506 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.03945 -11.03848 -11.03153 -11.03056 -11.02799 -11.02745 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 99.7 0.1 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 96.3 1.3 + 2 C s 0.0 0.0 0.0 0.0 2.5 0.3 + 3 C s 0.1 99.7 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.4 12.1 + 8 C s 0.0 0.0 0.0 99.8 0.0 0.0 +13 C s 0.0 0.0 99.7 0.0 0.0 0.0 +15 C s 0.0 0.0 0.1 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.7 86.3 + + 6 7 8 9 10 11 + -11.02693 -11.02683 -11.01859 -11.01690 -1.10375 -1.02578 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.6 11.8 + 0 C py 0.0 0.0 0.0 0.0 0.8 0.9 + 1 C s 0.2 2.1 0.0 0.0 12.1 1.4 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.7 + 1 C py 0.0 0.0 0.0 0.0 0.4 1.4 + 2 C s 1.7 95.4 0.0 0.0 11.9 2.7 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.4 + 2 C py 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C s 0.0 0.0 0.0 0.0 14.0 12.5 + 3 C py 0.0 0.0 0.0 0.0 0.9 0.2 + 4 C s 85.1 2.4 0.0 0.0 12.1 2.5 + 4 C px 0.0 0.0 0.0 0.0 1.1 0.9 + 4 C py 0.0 0.0 0.0 0.0 0.5 0.8 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.6 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 8 C s 0.0 0.0 0.1 0.0 2.6 10.8 + 8 C px 0.0 0.0 0.0 0.0 0.0 0.2 + 8 C py 0.0 0.0 0.0 0.0 0.6 0.4 + 9 C s 0.0 0.0 99.8 0.0 0.6 5.0 + 9 C px 0.0 0.0 0.0 0.0 0.1 0.7 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.3 +10 H s 0.0 0.0 0.0 0.0 0.1 0.7 +11 H s 0.0 0.0 0.0 0.0 0.3 1.6 +12 H s 0.0 0.0 0.0 0.0 0.1 0.7 +13 C s 0.0 0.0 0.0 0.1 3.1 17.9 +13 C px 0.0 0.0 0.0 0.0 0.1 0.7 +13 C py 0.0 0.0 0.0 0.0 0.5 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.8 +15 C s 0.0 0.0 0.0 99.8 0.8 10.2 +15 C px 0.0 0.0 0.0 0.0 0.1 0.8 +15 C py 0.0 0.0 0.0 0.0 0.2 1.2 +16 H s 0.0 0.0 0.0 0.0 0.1 1.6 +17 H s 0.0 0.0 0.0 0.0 0.1 1.4 +18 C s 12.8 0.0 0.0 0.0 12.2 1.4 +18 C px 0.0 0.0 0.0 0.0 1.4 0.3 +18 C py 0.0 0.0 0.0 0.0 0.1 1.7 +19 H s 0.0 0.0 0.0 0.0 1.3 0.3 + + 12 13 14 15 16 17 + -0.97882 -0.95826 -0.91462 -0.79521 -0.78052 -0.72094 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- 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0.1 0.0 0.0 +15 C pz 0.1 0.1 0.2 0.0 0.0 0.0 +15 C px 1.7 7.4 1.6 5.0 2.1 0.0 +15 C py 0.6 1.1 12.7 2.6 6.7 2.9 +16 H s 2.0 4.8 0.7 3.2 2.0 0.1 +17 H s 1.2 0.8 7.0 1.8 5.1 1.9 +18 C s 0.8 0.1 0.0 0.7 0.9 0.4 +18 C pz 0.2 0.0 0.1 0.0 0.1 0.1 +18 C px 7.6 3.0 0.0 2.0 6.8 13.3 +18 C py 0.2 0.3 12.6 0.0 0.6 1.5 +19 H s 4.1 1.5 0.6 2.6 7.6 7.1 + + 24 25 26 27 28 29 + -0.53014 -0.51832 -0.48362 -0.47301 -0.45184 -0.42099 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 0.3 0.0 0.2 0.0 + 0 C pz 0.0 0.0 0.3 16.8 0.4 0.0 + 0 C px 1.2 2.7 2.1 0.0 0.6 12.0 + 0 C py 3.3 0.3 0.4 0.0 10.3 0.4 + 1 C pz 0.1 0.0 1.0 12.6 0.1 0.5 + 1 C px 2.6 0.0 1.1 0.9 0.0 10.7 + 1 C py 0.1 17.5 0.3 0.0 0.0 0.0 + 2 C pz 0.0 0.2 1.0 12.1 0.1 0.4 + 2 C px 0.5 1.3 1.7 0.6 0.0 10.1 + 2 C py 0.0 16.6 0.3 0.2 0.1 0.1 + 3 C s 0.1 0.2 0.2 0.0 0.1 0.0 + 3 C pz 0.1 0.1 0.8 14.3 0.0 0.1 + 3 C px 0.0 2.9 1.7 0.0 3.4 9.9 + 3 C py 3.6 0.3 0.0 0.2 8.0 0.8 + 4 C 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1.4 0.0 0.3 3.8 0.5 0.2 + 2 C py 1.1 2.8 0.7 0.0 0.7 3.7 + 3 C s 3.2 0.0 2.2 1.5 0.8 11.6 + 3 C pz 0.4 0.1 0.0 0.2 0.0 0.1 + 3 C px 0.2 0.8 3.0 1.4 0.6 0.4 + 3 C py 7.5 3.5 2.0 0.4 0.6 0.1 + 4 C s 0.0 0.0 0.6 2.5 0.2 17.0 + 4 C pz 0.3 0.0 0.0 0.0 0.0 0.0 + 4 C px 0.1 0.8 0.3 4.0 0.0 0.1 + 4 C py 1.8 3.2 0.3 1.2 0.2 2.2 + 5 H s 1.6 10.7 1.1 0.0 1.2 1.1 + 6 H s 3.9 0.4 0.4 2.8 0.7 6.0 + 7 H s 0.8 3.9 0.2 9.1 0.3 11.7 + 8 C s 1.8 5.3 8.9 0.0 1.9 5.6 + 8 C pz 0.1 0.1 2.5 0.1 0.7 0.1 + 8 C px 0.2 0.1 5.3 0.2 2.1 0.1 + 8 C py 10.4 0.1 0.4 2.0 0.2 0.0 + 9 C s 0.1 10.9 7.1 0.6 6.2 4.2 + 9 C pz 0.3 0.1 0.4 0.0 0.2 0.1 + 9 C px 0.7 1.2 1.3 0.0 1.1 0.1 + 9 C py 4.1 0.4 1.2 4.3 0.5 0.4 +10 H s 3.4 9.1 3.3 0.5 4.0 0.7 +11 H s 1.3 1.7 13.0 1.4 3.1 2.4 +12 H s 5.1 2.7 6.5 5.7 4.4 3.0 +13 C s 0.1 7.7 4.3 1.3 2.4 0.2 +13 C pz 0.1 0.0 0.1 0.0 0.1 0.0 +13 C px 5.7 0.5 1.7 1.5 1.6 0.0 +13 C py 3.6 2.0 1.0 0.5 2.1 0.1 +14 H s 9.3 4.4 4.8 4.4 2.4 0.1 +15 C s 0.0 3.0 2.4 0.0 17.3 2.0 +15 C pz 0.0 0.0 0.0 0.0 0.1 0.0 +15 C px 5.5 0.6 0.3 1.9 4.6 0.0 +15 C py 3.0 0.1 0.7 3.8 1.4 0.1 +16 H s 6.6 2.2 1.2 3.1 15.8 1.0 +17 H s 5.4 1.5 2.0 4.0 8.0 1.1 +18 C s 1.3 0.0 0.5 4.7 0.0 8.5 +18 C pz 0.1 0.1 0.0 0.1 0.0 0.0 +18 C px 0.9 0.5 0.0 5.8 0.0 1.0 +18 C py 0.3 2.7 0.3 2.8 0.1 0.1 +19 H s 0.1 0.0 0.4 16.4 0.1 7.3 + + 48 49 50 51 52 53 + 0.72484 0.76342 0.82257 0.85850 0.87647 0.89539 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 12.5 0.0 6.3 0.0 0.0 0.0 + 0 C pz 0.0 0.1 0.0 0.1 0.1 0.0 + 0 C px 0.3 4.5 0.0 7.1 5.3 0.6 + 0 C py 0.0 0.0 10.6 0.6 0.1 0.5 + 1 C s 5.9 9.5 0.4 4.9 0.0 6.3 + 1 C pz 0.0 0.0 0.1 0.0 0.3 0.1 + 1 C px 0.0 0.0 4.3 0.0 11.6 0.2 + 1 C py 3.0 0.0 0.0 3.1 0.0 12.5 + 2 C s 2.8 10.6 0.5 3.5 3.4 5.6 + 2 C pz 0.0 0.0 0.2 0.3 0.1 0.0 + 2 C px 0.6 0.0 5.8 3.2 6.6 0.1 + 2 C py 1.5 0.0 0.1 2.1 0.5 11.4 + 3 C s 4.6 0.3 7.6 0.0 0.0 0.1 + 3 C pz 0.0 0.1 0.1 0.2 0.0 0.0 + 3 C px 0.1 3.8 0.9 10.1 0.2 0.3 + 3 C py 0.0 0.7 8.4 1.9 0.2 1.2 + 4 C s 0.1 10.4 3.1 3.8 0.0 1.0 + 4 C pz 0.0 0.0 0.1 0.0 0.2 0.0 + 4 C px 2.9 0.4 4.4 0.9 4.0 5.4 + 4 C py 0.5 2.7 0.3 1.0 9.5 0.2 + 5 H s 6.4 3.7 0.9 3.9 5.4 0.4 + 6 H s 4.1 3.7 1.6 0.0 9.0 0.0 + 7 H s 0.6 1.8 0.0 0.4 7.1 3.2 + 8 C s 3.3 0.6 3.4 5.5 0.0 1.3 + 8 C pz 0.1 0.0 0.5 0.6 0.3 0.4 + 8 C px 0.1 0.0 0.4 5.3 1.4 0.7 + 8 C py 0.0 0.0 0.8 0.1 0.1 6.8 + 9 C s 1.8 2.0 1.1 1.1 0.5 0.2 + 9 C pz 0.0 0.1 0.5 0.3 0.1 0.7 + 9 C px 0.0 1.9 1.2 7.2 0.0 3.3 + 9 C py 0.0 3.0 4.4 6.5 1.9 3.9 +10 H s 0.7 1.5 0.9 0.1 1.8 3.3 +11 H s 2.1 0.0 3.1 0.2 0.8 4.9 +12 H s 0.7 5.3 4.6 2.7 0.5 2.5 +13 C s 9.9 0.6 2.6 2.3 2.2 3.7 +13 C px 1.1 0.0 1.0 0.4 2.6 1.6 +13 C py 0.1 0.0 0.0 0.0 0.2 0.9 +14 H s 7.3 0.0 2.1 0.0 0.2 4.1 +15 C s 8.5 2.8 0.3 0.0 1.6 0.1 +15 C px 0.3 0.5 2.1 0.6 0.0 3.9 +15 C py 0.1 4.8 2.1 2.6 6.8 0.4 +16 H s 5.2 1.8 0.9 0.2 1.6 1.9 +17 H s 3.7 6.4 3.0 1.0 1.9 1.1 +18 C s 5.7 12.1 1.6 3.8 2.3 1.0 +18 C pz 0.0 0.0 0.2 0.0 0.1 0.0 +18 C px 0.5 0.0 5.8 1.8 6.0 1.7 +18 C py 1.5 2.4 1.3 4.5 1.3 1.1 +19 H s 1.0 1.9 0.6 5.8 2.1 1.4 + + 54 55 56 57 58 59 + 0.93147 0.96775 0.98165 1.05137 1.13655 1.15962 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 10.0 0.6 0.8 0.4 0.4 1.8 + 0 C pz 0.0 0.0 0.1 0.0 0.4 0.0 + 0 C px 0.0 0.0 4.3 1.9 15.0 2.1 + 0 C py 0.3 6.3 2.3 0.4 1.3 11.5 + 1 C s 0.7 0.7 0.5 1.2 0.0 2.9 + 1 C pz 0.1 0.0 0.0 0.0 0.0 0.3 + 1 C px 6.7 0.3 0.1 0.0 2.6 9.7 + 1 C py 3.5 0.8 5.8 0.2 9.3 1.8 + 2 C s 0.6 0.1 1.4 1.0 0.2 2.5 + 2 C pz 0.1 0.1 0.0 0.2 0.1 0.3 + 2 C px 1.5 3.5 0.0 1.9 0.4 10.2 + 2 C py 6.6 2.5 0.6 4.1 9.9 0.4 + 3 C s 10.8 0.0 0.2 0.0 0.2 2.2 + 3 C pz 0.1 0.0 0.1 0.3 0.3 0.1 + 3 C px 0.0 0.9 2.3 9.6 12.3 0.1 + 3 C py 1.6 5.8 1.0 1.7 0.3 10.7 + 4 C s 0.9 0.2 4.1 0.4 0.3 2.5 + 4 C pz 0.0 0.0 0.0 0.0 0.0 0.1 + 4 C px 3.8 1.7 1.6 0.5 8.0 4.0 + 4 C py 5.9 3.4 3.2 4.5 3.4 5.3 + 5 H s 1.0 0.1 1.5 0.0 0.1 2.3 + 6 H s 0.1 2.9 0.0 0.0 0.1 2.2 + 7 H s 0.2 0.0 0.4 0.4 0.3 1.7 + 8 C s 0.2 0.8 3.4 0.6 0.4 0.3 + 8 C pz 0.1 0.1 1.3 0.6 0.2 0.0 + 8 C px 0.2 2.7 13.0 6.5 2.4 0.2 + 8 C py 10.2 8.6 0.0 0.9 0.1 2.0 + 9 C s 0.3 1.4 3.0 1.5 0.4 0.0 + 9 C pz 0.4 0.8 0.3 0.2 0.0 0.0 + 9 C px 1.6 8.5 6.5 3.8 0.7 0.5 + 9 C py 5.6 0.1 4.9 0.9 0.5 0.1 +10 H s 1.8 2.5 0.0 0.1 0.0 0.3 +11 H s 1.6 0.2 2.0 0.7 0.5 0.0 +12 H s 3.4 0.2 1.0 0.1 0.1 0.0 +13 C s 0.1 0.9 1.6 5.3 1.3 0.1 +13 C pz 0.0 0.1 0.0 0.4 0.2 0.0 +13 C px 0.7 8.8 0.3 9.5 6.2 0.1 +13 C py 1.4 4.3 8.6 11.6 1.2 4.7 +14 H s 0.3 4.1 1.9 0.3 1.0 0.0 +15 C s 0.1 0.4 0.9 6.9 2.0 0.4 +15 C pz 0.0 0.0 0.2 0.4 0.1 0.0 +15 C px 0.9 2.7 8.5 9.8 1.4 1.8 +15 C py 1.5 8.0 0.0 8.0 3.2 0.1 +16 H s 0.4 3.4 3.0 0.5 0.0 0.5 +17 H s 1.3 4.0 0.9 0.1 0.2 0.1 +18 C s 0.7 1.1 0.0 2.0 0.6 2.2 +18 C pz 0.2 0.0 0.0 0.0 0.2 0.0 +18 C px 4.1 1.8 0.0 0.1 5.4 6.4 +18 C py 8.0 3.5 7.9 0.3 7.0 3.4 +19 H s 0.8 1.1 0.3 0.1 0.2 1.9 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9981 6.0000 0.0019 3.9796 3.9796 -0.0000 + 1 C 6.0626 6.0000 -0.0626 3.9786 3.9786 0.0000 + 2 C 6.0624 6.0000 -0.0624 3.9778 3.9778 0.0000 + 3 C 5.9984 6.0000 0.0016 3.9774 3.9774 0.0000 + 4 C 6.0657 6.0000 -0.0657 3.9785 3.9785 -0.0000 + 5 H 0.9378 1.0000 0.0622 0.9961 0.9961 -0.0000 + 6 H 0.9372 1.0000 0.0628 0.9961 0.9961 -0.0000 + 7 H 0.9389 1.0000 0.0611 0.9963 0.9963 -0.0000 + 8 C 6.0563 6.0000 -0.0563 3.9662 3.9662 0.0000 + 9 C 6.1167 6.0000 -0.1167 3.9664 3.9664 0.0000 + 10 H 0.9423 1.0000 0.0577 0.9967 0.9967 0.0000 + 11 H 0.9385 1.0000 0.0615 0.9962 0.9962 -0.0000 + 12 H 0.9407 1.0000 0.0593 0.9965 0.9965 -0.0000 + 13 C 6.0566 6.0000 -0.0566 3.9761 3.9761 -0.0000 + 14 H 0.9398 1.0000 0.0602 0.9964 0.9964 -0.0000 + 15 C 6.1315 6.0000 -0.1315 3.9750 3.9750 0.0000 + 16 H 0.9383 1.0000 0.0617 0.9962 0.9962 -0.0000 + 17 H 0.9361 1.0000 0.0639 0.9959 0.9959 -0.0000 + 18 C 6.0628 6.0000 -0.0628 3.9783 3.9783 0.0000 + 19 H 0.9392 1.0000 0.0608 0.9963 0.9963 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3834 B( 0-C , 3-C ) : 0.1064 B( 0-C , 13-C ) : 1.0344 +B( 0-C , 18-C ) : 1.3966 B( 1-C , 2-C ) : 1.4649 B( 1-C , 4-C ) : 0.1047 +B( 1-C , 5-H ) : 0.9691 B( 2-C , 3-C ) : 1.3827 B( 2-C , 6-H ) : 0.9673 +B( 2-C , 18-C ) : 0.1055 B( 3-C , 4-C ) : 1.3973 B( 3-C , 8-C ) : 1.0319 +B( 4-C , 7-H ) : 0.9705 B( 4-C , 18-C ) : 1.4491 B( 8-C , 9-C ) : 1.9316 +B( 8-C , 11-H ) : 0.9679 B( 9-C , 10-H ) : 0.9716 B( 9-C , 12-H ) : 0.9764 +B( 13-C , 14-H ) : 0.9678 B( 13-C , 15-C ) : 1.9428 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9702 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.987 sec +Sum of individual times .... 6.783 sec ( 97.1%) + +Fock matrix formation .... 6.766 sec ( 96.8%) +Diagonalization .... 0.004 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.007 sec ( 0.1%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.0%) +SOSCF solution .... 0.002 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.765600648748 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000401335 -0.001361065 -0.000019550 + 2 C : -0.000398989 -0.000615452 -0.000425991 + 3 C : 0.000087240 0.003485632 -0.006765651 + 4 C : -0.003435423 -0.011092960 0.028418267 + 5 C : 0.001599577 0.001339375 -0.006583498 + 6 H : -0.002203177 -0.000695357 0.000036228 + 7 H : -0.006041318 0.004646999 -0.001649286 + 8 H : 0.000417941 0.000026530 -0.000343585 + 9 C : 0.074135778 -0.012882381 -0.012204615 + 10 C : -0.036914562 0.033253386 -0.004917316 + 11 H : -0.036903347 -0.017309548 -0.011304269 + 12 H : 0.006962783 0.001257212 0.013854954 + 13 H : -0.000774786 -0.000800271 0.001925256 + 14 C : -0.000153259 0.000666364 0.000100680 + 15 H : 0.002300739 -0.000535754 0.000285636 + 16 C : 0.000432616 -0.000697642 -0.000023184 + 17 H : -0.002391151 0.000421783 -0.000359753 + 18 H : 0.000378066 -0.000496922 0.000037770 + 19 C : 0.001248344 0.001686371 -0.000423269 + 20 H : 0.001251594 -0.000296300 0.000361177 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.1071296451 +RMS gradient ... 0.0138303777 +MAX gradient ... 0.0741357782 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.912 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.762 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.765600649 Eh +Current gradient norm .... 0.107129645 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.933367115 +Lowest eigenvalues of augmented Hessian: + -0.021649381 0.012163370 0.020979350 0.021819837 0.024140788 +Length of the computed step .... 0.384546600 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.021649 + iter: 1 x= -0.031860 g= 5.668425 f(x)= 0.057876 + iter: 2 x= -0.037245 g= 2.954842 f(x)= 0.015914 + iter: 3 x= -0.038200 g= 2.218070 f(x)= 0.002117 + iter: 4 x= -0.038223 g= 2.115133 f(x)= 0.000050 + iter: 5 x= -0.038223 g= 2.112686 f(x)= 0.000000 + iter: 6 x= -0.038223 g= 2.112685 f(x)= 0.000000 +The output lambda is .... -0.038223 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0797455430 RMS(Int)= 0.6625868361 + Iter 1: RMS(Cart)= 0.0050761530 RMS(Int)= 0.0019340556 + Iter 2: RMS(Cart)= 0.0003144163 RMS(Int)= 0.0001859807 + Iter 3: RMS(Cart)= 0.0000369798 RMS(Int)= 0.0000169909 + Iter 4: RMS(Cart)= 0.0000028072 RMS(Int)= 0.0000019531 + Iter 5: RMS(Cart)= 0.0000003571 RMS(Int)= 0.0000001772 + Iter 6: RMS(Cart)= 0.0000000305 RMS(Int)= 0.0000000212 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001209711 RMS(Int)= 0.0003980285 + Iter 1: RMS(Cart)= 0.0000622803 RMS(Int)= 0.0002049223 + Iter 2: RMS(Cart)= 0.0000320646 RMS(Int)= 0.0001055036 + Iter 3: RMS(Cart)= 0.0000165084 RMS(Int)= 0.0000543184 + Iter 4: RMS(Cart)= 0.0000084993 RMS(Int)= 0.0000279658 + Iter 5: RMS(Cart)= 0.0000043759 RMS(Int)= 0.0000143982 + Iter 6: RMS(Cart)= 0.0000022529 RMS(Int)= 0.0000074129 + Iter 7: RMS(Cart)= 0.0000011599 RMS(Int)= 0.0000038165 + Iter 8: RMS(Cart)= 0.0000005972 RMS(Int)= 0.0000019649 + Iter 9: RMS(Cart)= 0.0000003075 RMS(Int)= 0.0000010117 + Iter 10: RMS(Cart)= 0.0000001583 RMS(Int)= 0.0000005208 + Iter 11: RMS(Cart)= 0.0000000815 RMS(Int)= 0.0000002682 + Iter 12: RMS(Cart)= 0.0000000420 RMS(Int)= 0.0000001381 + Iter 13: RMS(Cart)= 0.0000000216 RMS(Int)= 0.0000000711 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0100735595 0.0001000000 NO + MAX gradient 0.0748808769 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1508427622 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0636 Max(Angles) 3.66 + Max(Dihed) 8.64 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4000 0.004466 -0.0038 1.3962 + 2. B(C 2,C 1) 1.3831 0.001978 -0.0016 1.3815 + 3. B(C 3,C 2) 1.3997 0.000670 -0.0005 1.3992 + 4. B(C 4,C 3) 1.3946 -0.000290 0.0003 1.3949 + 5. B(H 5,C 1) 1.0838 0.002154 -0.0028 1.0810 + 6. B(H 6,C 2) 1.0874 0.007523 -0.0099 1.0775 + 7. B(H 7,C 4) 1.0829 0.000303 -0.0004 1.0825 + 8. B(C 8,C 3) 1.5089 0.003409 -0.0041 1.5048 + 9. B(C 9,C 8) 1.3667 0.074881 -0.0551 1.3116 + 10. B(H 10,C 9) 1.1291 0.042076 -0.0636 1.0655 + 11. B(H 11,C 8) 1.0968 0.011485 -0.0156 1.0812 + 12. B(H 12,C 9) 1.0825 -0.000580 0.0008 1.0832 + 13. B(C 13,C 0) 1.4971 0.000722 -0.0008 1.4962 + 14. B(H 14,C 13) 1.0870 0.002377 -0.0031 1.0839 + 15. B(C 15,C 13) 1.3147 0.001685 -0.0010 1.3137 + 16. B(H 16,C 15) 1.0830 0.002453 -0.0032 1.0798 + 17. B(H 17,C 15) 1.0818 0.000576 -0.0007 1.0811 + 18. B(C 18,C 0) 1.3972 0.003914 -0.0032 1.3940 + 19. B(C 18,C 4) 1.3829 0.000060 -0.0000 1.3829 + 20. B(H 19,C 18) 1.0840 0.001297 -0.0017 1.0823 + 21. A(C 13,C 0,C 18) 119.05 -0.000887 0.12 119.17 + 22. A(C 1,C 0,C 18) 118.03 0.001149 -0.16 117.87 + 23. A(C 1,C 0,C 13) 122.92 -0.000267 0.04 122.96 + 24. A(C 0,C 1,C 2) 120.98 -0.001242 0.14 121.12 + 25. A(C 0,C 1,H 5) 120.14 0.001355 -0.18 119.96 + 26. A(C 2,C 1,H 5) 118.88 -0.000114 0.04 118.92 + 27. A(C 1,C 2,H 6) 119.40 0.003258 -0.45 118.96 + 28. A(C 1,C 2,C 3) 120.66 -0.002738 0.34 121.00 + 29. A(C 3,C 2,H 6) 119.93 -0.000523 0.10 120.04 + 30. A(C 2,C 3,C 8) 121.00 -0.013493 1.93 122.93 + 31. A(C 4,C 3,C 8) 119.82 0.007135 -0.81 119.01 + 32. A(C 2,C 3,C 4) 118.34 0.005460 -0.60 117.75 + 33. A(C 3,C 4,H 7) 119.54 0.001469 -0.20 119.34 + 34. A(H 7,C 4,C 18) 119.66 0.001030 -0.14 119.52 + 35. A(C 3,C 4,C 18) 120.79 -0.002499 0.34 121.13 + 36. A(C 3,C 8,C 9) 121.82 -0.025255 3.66 125.48 + 37. A(C 3,C 8,H 11) 115.29 0.006936 -0.51 114.78 + 38. A(C 9,C 8,H 11) 121.39 0.015855 -1.88 119.51 + 39. A(H 10,C 9,H 12) 114.58 -0.002902 0.49 115.07 + 40. A(C 8,C 9,H 10) 125.02 0.005376 -0.82 124.20 + 41. A(C 8,C 9,H 12) 120.40 -0.002480 0.33 120.74 + 42. A(C 0,C 13,H 14) 114.19 0.000162 -0.02 114.16 + 43. A(C 0,C 13,C 15) 126.80 -0.000525 0.07 126.86 + 44. A(H 14,C 13,C 15) 119.02 0.000363 -0.05 118.97 + 45. A(C 13,C 15,H 16) 123.19 0.000248 -0.03 123.15 + 46. A(C 13,C 15,H 17) 121.17 -0.000373 0.05 121.22 + 47. A(H 16,C 15,H 17) 115.65 0.000126 -0.02 115.63 + 48. A(C 0,C 18,C 4) 121.05 -0.000308 0.04 121.09 + 49. A(C 0,C 18,H 19) 119.38 0.000389 -0.05 119.32 + 50. A(C 4,C 18,H 19) 119.57 -0.000084 0.02 119.59 + 51. D(C 2,C 1,C 0,C 13) -179.85 -0.000016 -0.04 -179.89 + 52. D(C 2,C 1,C 0,C 18) -0.58 -0.000499 0.30 -0.29 + 53. D(H 5,C 1,C 0,C 13) -0.35 -0.000101 0.09 -0.26 + 54. D(H 5,C 1,C 0,C 18) 178.92 -0.000584 0.42 179.34 + 55. D(C 3,C 2,C 1,H 5) 178.37 -0.000812 0.53 178.90 + 56. D(C 3,C 2,C 1,C 0) -2.12 -0.000888 0.65 -1.47 + 57. D(H 6,C 2,C 1,H 5) -0.55 -0.000635 0.61 0.06 + 58. D(H 6,C 2,C 1,C 0) 178.96 -0.000711 0.73 179.69 + 59. D(C 4,C 3,C 2,H 6) -176.60 0.002520 -1.61 -178.21 + 60. D(C 4,C 3,C 2,C 1) 4.48 0.002657 -1.53 2.95 + 61. D(C 8,C 3,C 2,H 6) -7.10 -0.002238 1.55 -5.56 + 62. D(C 8,C 3,C 2,C 1) 173.98 -0.002100 1.64 175.61 + 63. D(H 7,C 4,C 3,C 2) 176.26 -0.002835 1.49 177.75 + 64. D(H 7,C 4,C 3,C 8) 6.64 0.004097 -1.92 4.71 + 65. D(C 18,C 4,C 3,C 2) -4.23 -0.002724 1.45 -2.78 + 66. D(C 18,C 4,C 3,C 8) -173.86 0.004208 -1.97 -175.83 + 67. D(C 9,C 8,C 3,C 2) -0.00 0.006452 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) 169.34 0.001408 3.24 172.58 + 69. D(H 11,C 8,C 3,C 2) 166.17 -0.002103 5.41 171.58 + 70. D(H 11,C 8,C 3,C 4) -24.49 -0.007147 8.64 -15.84 + 71. D(H 10,C 9,C 8,C 3) -7.24 -0.003679 1.61 -5.63 + 72. D(H 10,C 9,C 8,H 11) -172.58 0.007091 -4.38 -176.96 + 73. D(H 12,C 9,C 8,C 3) 172.62 -0.007268 4.52 177.14 + 74. D(H 12,C 9,C 8,H 11) 7.29 0.003502 -1.47 5.82 + 75. D(H 14,C 13,C 0,C 1) 179.47 -0.000201 0.12 179.59 + 76. D(H 14,C 13,C 0,C 18) 0.21 0.000272 -0.21 -0.01 + 77. D(C 15,C 13,C 0,C 1) -0.52 -0.000168 0.09 -0.43 + 78. D(C 15,C 13,C 0,C 18) -179.79 0.000306 -0.24 -180.03 + 79. D(H 16,C 15,C 13,C 0) -0.01 0.000020 -0.01 -0.02 + 80. D(H 16,C 15,C 13,H 14) 180.00 0.000055 -0.04 179.96 + 81. D(H 17,C 15,C 13,C 0) 179.99 -0.000005 0.01 180.00 + 82. D(H 17,C 15,C 13,H 14) 0.00 0.000030 -0.02 -0.02 + 83. D(C 4,C 18,C 0,C 1) 0.84 0.000458 -0.38 0.46 + 84. D(H 19,C 18,C 4,C 3) -178.91 0.000694 -0.42 -179.32 + 85. D(H 19,C 18,C 0,C 1) -178.64 0.000790 -0.45 -179.09 + 86. D(H 19,C 18,C 0,C 13) 0.66 0.000330 -0.13 0.53 + 87. D(C 0,C 18,C 4,C 3) 1.61 0.001025 -0.49 1.12 + 88. D(C 4,C 18,C 0,C 13) -179.86 -0.000002 -0.06 -179.92 + 89. D(C 0,C 18,C 4,H 7) -178.88 0.001138 -0.54 -179.42 + 90. D(H 19,C 18,C 4,H 7) 0.60 0.000807 -0.46 0.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.461570 -1.358936 0.029187 + C -0.809372 -0.806516 -0.140670 + C -1.005995 0.560125 -0.093446 + C 0.058441 1.433235 0.156502 + C 1.332255 0.881206 0.292949 + H -1.658848 -1.450981 -0.318432 + H -2.000943 0.949099 -0.233913 + H 2.180002 1.535837 0.449877 + C -0.087342 2.930629 0.123231 + C -1.196922 3.580078 -0.136389 + H -2.106298 3.114478 -0.439147 + H 0.777722 3.476582 0.473310 + H -1.227423 4.662050 -0.094669 + C 0.721792 -2.831654 -0.016417 + H 1.761395 -3.103153 0.126034 + C -0.164109 -3.782995 -0.205857 + H -1.216014 -3.589366 -0.354003 + H 0.126454 -4.824141 -0.221948 + C 1.527950 -0.486805 0.242003 + H 2.525684 -0.888772 0.361797 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.872240 -2.568016 0.055156 + 1 C 6.0000 0 12.011 -1.529491 -1.524094 -0.265828 + 2 C 6.0000 0 12.011 -1.901055 1.058482 -0.176587 + 3 C 6.0000 0 12.011 0.110437 2.708421 0.295745 + 4 C 6.0000 0 12.011 2.517598 1.665238 0.553594 + 5 H 1.0000 0 1.008 -3.134768 -2.741956 -0.601749 + 6 H 1.0000 0 1.008 -3.781233 1.793537 -0.442031 + 7 H 1.0000 0 1.008 4.119606 2.902312 0.850145 + 8 C 6.0000 0 12.011 -0.165053 5.538087 0.232874 + 9 C 6.0000 0 12.011 -2.261855 6.765367 -0.257737 + 10 H 1.0000 0 1.008 -3.980327 5.885511 -0.829868 + 11 H 1.0000 0 1.008 1.469681 6.569788 0.894426 + 12 H 1.0000 0 1.008 -2.319493 8.809999 -0.178899 + 13 C 6.0000 0 12.011 1.363990 -5.351051 -0.031023 + 14 H 1.0000 0 1.008 3.328555 -5.864110 0.238169 + 15 C 6.0000 0 12.011 -0.310120 -7.148825 -0.389013 + 16 H 1.0000 0 1.008 -2.297933 -6.782920 -0.668968 + 17 H 1.0000 0 1.008 0.238964 -9.116306 -0.419421 + 18 C 6.0000 0 12.011 2.887406 -0.919929 0.457319 + 19 H 1.0000 0 1.008 4.772852 -1.679536 0.683696 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396177066206 0.00000000 0.00000000 + C 2 1 0 1.381519711169 121.11808864 0.00000000 + C 3 2 1 1.399220427303 121.00495065 358.53690229 + C 4 3 2 1.394975636364 117.72327083 2.96431499 + H 2 1 3 1.080992209089 119.96425955 179.63346825 + H 3 2 1 1.077475117718 118.95245788 179.70033501 + H 5 4 3 1.082516784920 119.33918091 177.73037747 + C 4 3 2 1.504842323965 122.90603140 175.63877485 + C 9 4 3 1.311622517755 125.38220567 0.00000000 + H 10 9 4 1.065556323528 124.18374478 354.33374886 + H 9 4 3 1.081182306194 114.69513167 171.61953445 + H 10 9 4 1.083205959167 120.71592967 177.11007635 + C 1 2 3 1.496226941261 122.96046185 180.10709217 + H 14 1 2 1.083872088162 114.16491615 179.59141891 + C 14 1 2 1.313680984623 126.86356934 359.57181047 + H 16 14 1 1.079788756120 123.15291366 0.00000000 + H 16 14 1 1.081051034791 121.22097015 179.99810018 + C 5 4 3 1.382876310339 121.13727017 357.19858770 + H 19 5 4 1.082313671573 119.58933313 180.67586661 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638392289590 0.00000000 0.00000000 + C 2 1 0 2.610693902724 121.11808864 0.00000000 + C 3 2 1 2.644143408591 121.00495065 358.53690229 + C 4 3 2 2.636121916221 117.72327083 2.96431499 + H 2 1 3 2.042779228081 119.96425955 179.63346825 + H 3 2 1 2.036132888601 118.95245788 179.70033501 + H 5 4 3 2.045660258871 119.33918091 177.73037747 + C 4 3 2 2.843739867028 122.90603140 175.63877485 + C 9 4 3 2.478607349641 125.38220567 0.00000000 + H 10 9 4 2.013609631737 124.18374478 354.33374886 + H 9 4 3 2.043138459547 114.69513167 171.61953445 + H 10 9 4 2.046962609458 120.71592967 177.11007635 + C 1 2 3 2.827459153178 122.96046185 180.10709217 + H 14 1 2 2.048221410827 114.16491615 179.59141891 + C 14 1 2 2.482497288277 126.86356934 359.57181047 + H 16 14 1 2.040505031554 123.15291366 0.00000000 + H 16 14 1 2.042890392546 121.22097015 179.99810018 + C 5 4 3 2.613257503629 121.13727017 357.19858770 + H 19 5 4 2.045276430272 119.58933313 180.67586661 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.688e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7711752741 0.000000000000 0.00780564 0.00044832 0.0259744 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77217905 -0.0010037803 0.002163 0.002163 0.024301 0.001400 + *** Restarting incremental Fock matrix formation *** + 2 -379.77542004 -0.0032409852 0.002744 0.003411 0.009832 0.000516 + 3 -379.77578168 -0.0003616374 0.001249 0.002478 0.006487 0.000294 + 4 -379.77583914 -0.0000574614 0.000174 0.000288 0.001210 0.000052 + 5 -379.77584097 -0.0000018356 0.000095 0.000099 0.000510 0.000021 + 6 -379.77584143 -0.0000004530 0.000017 0.000044 0.000159 0.000007 + 7 -379.77584145 -0.0000000266 0.000011 0.000022 0.000032 0.000002 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77584146 Eh -10334.22603 eV + Last Energy change ... -2.4027e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9171e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.775841455967 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000069449 0.000695285 -0.000057709 + 2 C : 0.000387589 -0.001012095 -0.000176107 + 3 C : -0.004550150 0.000132979 -0.005950009 + 4 C : -0.004202903 -0.003757839 0.018910922 + 5 C : 0.000876059 0.000181808 -0.004800948 + 6 H : 0.000195663 0.000263092 0.000258657 + 7 H : 0.003229733 -0.001429232 0.000623467 + 8 H : -0.000063283 -0.000027099 -0.000048965 + 9 C : 0.009672584 0.013291147 -0.019152575 + 10 C : -0.012099696 -0.015971004 0.002672249 + 11 H : 0.011184707 0.008115233 0.003343405 + 12 H : -0.004503539 -0.001613788 0.005099049 + 13 H : 0.000310439 0.001580347 -0.000515239 + 14 C : 0.000748464 -0.000118316 0.000174306 + 15 H : -0.000459095 0.000117634 -0.000045529 + 16 C : -0.000756871 0.000030930 -0.000156058 + 17 H : 0.000536813 -0.000112735 0.000072517 + 18 H : 0.000069617 0.000104336 0.000018756 + 19 C : -0.000258352 -0.000433492 -0.000259625 + 20 H : -0.000248329 -0.000037191 -0.000010562 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0422586159 +RMS gradient ... 0.0054555639 +MAX gradient ... 0.0191525745 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.907 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.758 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.775841456 Eh +Current gradient norm .... 0.042258616 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.935786967 +Lowest eigenvalues of augmented Hessian: + -0.003873836 0.012163367 0.020760114 0.021541077 0.023836956 +Length of the computed step .... 0.376758778 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.003874 + iter: 1 x= -0.007983 g= 12.641171 f(x)= 0.051947 + iter: 2 x= -0.009505 g= 7.590690 f(x)= 0.011550 + iter: 3 x= -0.009650 g= 6.412402 f(x)= 0.000930 + iter: 4 x= -0.009651 g= 6.313196 f(x)= 0.000007 + iter: 5 x= -0.009651 g= 6.312422 f(x)= 0.000000 + iter: 6 x= -0.009651 g= 6.312422 f(x)= -0.000000 +The output lambda is .... -0.009651 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0316227766 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0535135069 RMS(Int)= 0.9364748897 + Iter 1: RMS(Cart)= 0.0033212672 RMS(Int)= 0.0017594661 + Iter 2: RMS(Cart)= 0.0003288181 RMS(Int)= 0.0002266292 + Iter 3: RMS(Cart)= 0.0000427842 RMS(Int)= 0.0000290849 + Iter 4: RMS(Cart)= 0.0000048837 RMS(Int)= 0.0000037583 + Iter 5: RMS(Cart)= 0.0000006674 RMS(Int)= 0.0000004742 + Iter 6: RMS(Cart)= 0.0000000782 RMS(Int)= 0.0000000604 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0001524440 RMS(Int)= 0.0005807943 + Iter 1: RMS(Cart)= 0.0000828723 RMS(Int)= 0.0003157378 + Iter 2: RMS(Cart)= 0.0000450519 RMS(Int)= 0.0001716460 + Iter 3: RMS(Cart)= 0.0000244918 RMS(Int)= 0.0000933130 + Iter 4: RMS(Cart)= 0.0000133146 RMS(Int)= 0.0000507285 + Iter 5: RMS(Cart)= 0.0000072383 RMS(Int)= 0.0000275779 + Iter 6: RMS(Cart)= 0.0000039350 RMS(Int)= 0.0000149924 + Iter 7: RMS(Cart)= 0.0000021392 RMS(Int)= 0.0000081505 + Iter 8: RMS(Cart)= 0.0000011630 RMS(Int)= 0.0000044309 + Iter 9: RMS(Cart)= 0.0000006322 RMS(Int)= 0.0000024088 + Iter 10: RMS(Cart)= 0.0000003437 RMS(Int)= 0.0000013095 + Iter 11: RMS(Cart)= 0.0000001869 RMS(Int)= 0.0000007119 + Iter 12: RMS(Cart)= 0.0000001016 RMS(Int)= 0.0000003870 + Iter 13: RMS(Cart)= 0.0000000552 RMS(Int)= 0.0000002104 + Iter 14: RMS(Cart)= 0.0000000300 RMS(Int)= 0.0000001144 + Iter 15: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000622 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0102408072 0.0000050000 NO + RMS gradient 0.0020838412 0.0001000000 NO + MAX gradient 0.0140412950 0.0003000000 NO + RMS step 0.0316227766 0.0020000000 NO + MAX step 0.1955558247 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0197 Max(Angles) 1.29 + Max(Dihed) 11.20 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3962 -0.000454 0.0004 1.3966 + 2. B(C 2,C 1) 1.3815 0.000425 -0.0004 1.3811 + 3. B(C 3,C 2) 1.3992 0.002820 -0.0026 1.3966 + 4. B(C 4,C 3) 1.3950 0.000137 -0.0003 1.3947 + 5. B(H 5,C 1) 1.0810 -0.000353 0.0004 1.0813 + 6. B(H 6,C 2) 1.0775 -0.003580 0.0045 1.0820 + 7. B(H 7,C 4) 1.0825 -0.000073 0.0001 1.0826 + 8. B(C 8,C 3) 1.5048 0.005122 -0.0066 1.4983 + 9. B(C 9,C 8) 1.3116 -0.003685 0.0003 1.3120 + 10. B(H 10,C 9) 1.0656 -0.014041 0.0197 1.0852 + 11. B(H 11,C 8) 1.0812 -0.002767 0.0033 1.0844 + 12. B(H 12,C 9) 1.0832 0.001550 -0.0021 1.0811 + 13. B(C 13,C 0) 1.4962 0.000001 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0839 -0.000476 0.0005 1.0844 + 15. B(C 15,C 13) 1.3137 0.000094 -0.0001 1.3136 + 16. B(H 16,C 15) 1.0798 -0.000553 0.0006 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000082 0.0001 1.0811 + 18. B(C 18,C 0) 1.3939 -0.000548 0.0005 1.3944 + 19. B(C 18,C 4) 1.3829 0.000100 -0.0001 1.3828 + 20. B(H 19,C 18) 1.0823 -0.000216 0.0002 1.0825 + 21. A(C 13,C 0,C 18) 119.17 -0.000362 0.03 119.20 + 22. A(C 1,C 0,C 18) 117.87 0.000396 -0.01 117.85 + 23. A(C 1,C 0,C 13) 122.96 -0.000036 -0.02 122.95 + 24. A(C 0,C 1,C 2) 121.12 0.000014 0.01 121.13 + 25. A(C 0,C 1,H 5) 119.96 0.000073 -0.02 119.94 + 26. A(C 2,C 1,H 5) 118.92 -0.000088 0.01 118.93 + 27. A(C 1,C 2,H 6) 118.95 0.000047 0.00 118.96 + 28. A(C 1,C 2,C 3) 121.00 -0.000354 0.01 121.02 + 29. A(C 3,C 2,H 6) 120.03 0.000301 -0.01 120.02 + 30. A(C 2,C 3,C 8) 122.91 0.000631 0.27 123.17 + 31. A(C 4,C 3,C 8) 118.97 -0.000452 0.29 119.27 + 32. A(C 2,C 3,C 4) 117.72 -0.000571 0.18 117.91 + 33. A(C 3,C 4,H 7) 119.34 -0.000053 0.02 119.36 + 34. A(H 7,C 4,C 18) 119.52 -0.000008 0.01 119.53 + 35. A(C 3,C 4,C 18) 121.14 0.000060 -0.03 121.11 + 36. A(C 3,C 8,C 9) 125.38 -0.005370 1.29 126.67 + 37. A(C 3,C 8,H 11) 114.70 0.002629 0.05 114.74 + 38. A(C 9,C 8,H 11) 119.40 0.002024 0.10 119.50 + 39. A(H 10,C 9,H 12) 115.05 -0.001326 0.25 115.30 + 40. A(C 8,C 9,H 10) 124.18 0.003018 -0.52 123.66 + 41. A(C 8,C 9,H 12) 120.72 -0.001729 0.26 120.98 + 42. A(C 0,C 13,H 14) 114.16 0.000032 -0.01 114.16 + 43. A(C 0,C 13,C 15) 126.86 -0.000063 0.01 126.88 + 44. A(H 14,C 13,C 15) 118.97 0.000031 -0.01 118.97 + 45. A(C 13,C 15,H 16) 123.15 0.000085 -0.01 123.14 + 46. A(C 13,C 15,H 17) 121.22 -0.000141 0.02 121.24 + 47. A(H 16,C 15,H 17) 115.63 0.000056 -0.01 115.62 + 48. A(C 0,C 18,C 4) 121.08 0.000382 -0.03 121.06 + 49. A(C 0,C 18,H 19) 119.32 -0.000323 0.03 119.36 + 50. A(C 4,C 18,H 19) 119.59 -0.000061 -0.00 119.59 + 51. D(C 2,C 1,C 0,C 13) -179.89 0.000044 -0.06 -179.95 + 52. D(C 2,C 1,C 0,C 18) -0.29 -0.000234 0.36 0.07 + 53. D(H 5,C 1,C 0,C 13) -0.26 -0.000116 0.10 -0.16 + 54. D(H 5,C 1,C 0,C 18) 179.34 -0.000394 0.51 179.86 + 55. D(C 3,C 2,C 1,H 5) 178.90 -0.000599 0.79 179.69 + 56. D(C 3,C 2,C 1,C 0) -1.46 -0.000757 0.95 -0.51 + 57. D(H 6,C 2,C 1,H 5) 0.06 -0.000287 0.35 0.41 + 58. D(H 6,C 2,C 1,C 0) 179.70 -0.000445 0.50 180.20 + 59. D(C 4,C 3,C 2,H 6) -178.21 0.001292 -1.66 -179.87 + 60. D(C 4,C 3,C 2,C 1) 2.96 0.001610 -2.11 0.86 + 61. D(C 8,C 3,C 2,H 6) -5.54 -0.002329 2.99 -2.54 + 62. D(C 8,C 3,C 2,C 1) 175.64 -0.002011 2.54 178.18 + 63. D(H 7,C 4,C 3,C 2) 177.73 -0.001368 1.85 179.58 + 64. D(H 7,C 4,C 3,C 8) 4.76 0.002024 -2.74 2.02 + 65. D(C 18,C 4,C 3,C 2) -2.80 -0.001531 2.00 -0.80 + 66. D(C 18,C 4,C 3,C 8) -175.77 0.001861 -2.59 -178.36 + 67. D(C 9,C 8,C 3,C 2) -0.00 0.004221 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) 172.59 0.000550 4.71 177.29 + 69. D(H 11,C 8,C 3,C 2) 171.62 -0.001253 6.50 178.12 + 70. D(H 11,C 8,C 3,C 4) -15.79 -0.004925 11.20 -4.59 + 71. D(H 10,C 9,C 8,C 3) -5.67 -0.003302 3.97 -1.70 + 72. D(H 10,C 9,C 8,H 11) -176.92 0.002402 -2.93 -179.86 + 73. D(H 12,C 9,C 8,C 3) 177.11 -0.002308 2.82 179.93 + 74. D(H 12,C 9,C 8,H 11) 5.85 0.003395 -4.08 1.77 + 75. D(H 14,C 13,C 0,C 1) 179.59 -0.000115 0.14 179.73 + 76. D(H 14,C 13,C 0,C 18) -0.01 0.000164 -0.28 -0.29 + 77. D(C 15,C 13,C 0,C 1) -0.43 -0.000103 0.12 -0.31 + 78. D(C 15,C 13,C 0,C 18) 179.97 0.000176 -0.30 179.67 + 79. D(H 16,C 15,C 13,C 0) -0.02 -0.000004 0.01 -0.01 + 80. D(H 16,C 15,C 13,H 14) 179.96 0.000008 -0.01 179.95 + 81. D(H 17,C 15,C 13,C 0) 180.00 -0.000004 0.01 180.01 + 82. D(H 17,C 15,C 13,H 14) -0.02 0.000008 -0.01 -0.03 + 83. D(C 4,C 18,C 0,C 1) 0.46 0.000332 -0.47 -0.01 + 84. D(H 19,C 18,C 4,C 3) -179.32 0.000451 -0.55 -179.87 + 85. D(H 19,C 18,C 0,C 1) -179.09 0.000479 -0.66 -179.75 + 86. D(H 19,C 18,C 0,C 13) 0.53 0.000212 -0.26 0.27 + 87. D(C 0,C 18,C 4,C 3) 1.13 0.000600 -0.74 0.39 + 88. D(C 4,C 18,C 0,C 13) -179.92 0.000065 -0.07 -179.99 + 89. D(C 0,C 18,C 4,H 7) -179.40 0.000436 -0.58 -179.98 + 90. D(H 19,C 18,C 4,H 7) 0.14 0.000288 -0.39 -0.25 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.463059 -1.359971 0.025857 + C -0.804937 -0.807535 -0.166619 + C -1.001114 0.559100 -0.131523 + C 0.061495 1.433339 0.108217 + C 1.329239 0.881507 0.292308 + H -1.652791 -1.453149 -0.350039 + H -1.999242 0.948850 -0.281555 + H 2.172022 1.536731 0.472360 + C -0.093160 2.923574 0.117634 + C -1.203153 3.591653 -0.089479 + H -2.153338 3.122326 -0.323249 + H 0.815946 3.467501 0.349464 + H -1.216031 4.672330 -0.060686 + C 0.722126 -2.833245 -0.004673 + H 1.759367 -3.104928 0.157264 + C -0.161479 -3.785041 -0.201687 + H -1.211128 -3.591153 -0.368753 + H 0.127777 -4.826751 -0.205297 + C 1.525491 -0.486841 0.256124 + H 2.519850 -0.888299 0.404332 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.875055 -2.569972 0.048862 + 1 C 6.0000 0 12.011 -1.521111 -1.526020 -0.314864 + 2 C 6.0000 0 12.011 -1.891832 1.056546 -0.248542 + 3 C 6.0000 0 12.011 0.116209 2.708619 0.204500 + 4 C 6.0000 0 12.011 2.511899 1.665807 0.552381 + 5 H 1.0000 0 1.008 -3.123323 -2.746053 -0.661478 + 6 H 1.0000 0 1.008 -3.778019 1.793066 -0.532062 + 7 H 1.0000 0 1.008 4.104527 2.904001 0.892632 + 8 C 6.0000 0 12.011 -0.176046 5.524755 0.222295 + 9 C 6.0000 0 12.011 -2.273631 6.787240 -0.169090 + 10 H 1.0000 0 1.008 -4.069220 5.900342 -0.610852 + 11 H 1.0000 0 1.008 1.541915 6.552627 0.660392 + 12 H 1.0000 0 1.008 -2.297965 8.829425 -0.114680 + 13 C 6.0000 0 12.011 1.364620 -5.354057 -0.008831 + 14 H 1.0000 0 1.008 3.324722 -5.867463 0.297186 + 15 C 6.0000 0 12.011 -0.305150 -7.152691 -0.381134 + 16 H 1.0000 0 1.008 -2.288699 -6.786295 -0.696842 + 17 H 1.0000 0 1.008 0.241464 -9.121237 -0.387954 + 18 C 6.0000 0 12.011 2.882760 -0.919996 0.484004 + 19 H 1.0000 0 1.008 4.761826 -1.678642 0.764077 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396440701202 0.00000000 0.00000000 + C 2 1 0 1.381089290422 121.12719036 0.00000000 + C 3 2 1 1.396749244786 121.04137908 359.49456805 + C 4 3 2 1.394841718275 117.80606139 0.87159196 + H 2 1 3 1.081349420047 119.94300795 179.80008440 + H 3 2 1 1.081976624827 118.94458508 180.22404214 + H 5 4 3 1.082598842120 119.34402696 179.54310984 + C 4 3 2 1.498268007871 123.03178677 178.22104186 + C 9 4 3 1.311987216547 126.35729967 0.00000000 + H 10 9 4 1.085249685790 123.67888522 358.26234288 + H 9 4 3 1.084469788919 114.43644109 178.16270688 + H 10 9 4 1.081138061548 120.98858593 179.89078175 + C 1 2 3 1.496190116760 122.95334949 180.04344194 + H 14 1 2 1.084391153188 114.15945462 179.72851664 + C 14 1 2 1.313577943843 126.87502689 359.69132403 + H 16 14 1 1.080400958107 123.13973284 0.00000000 + H 16 14 1 1.081129760108 121.24450970 180.00506704 + C 5 4 3 1.382823622912 121.13240353 359.17583828 + H 19 5 4 1.082535979966 119.58707980 180.13397957 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638890487533 0.00000000 0.00000000 + C 2 1 0 2.609880525390 121.12719036 0.00000000 + C 3 2 1 2.639473550407 121.04137908 359.49456805 + C 4 3 2 2.635868847707 117.80606139 0.87159196 + H 2 1 3 2.043454258963 119.94300795 179.80008440 + H 3 2 1 2.044639504228 118.94458508 180.22404214 + H 5 4 3 2.045815324508 119.34402696 179.54310984 + C 4 3 2 2.831316210092 123.03178677 178.22104186 + C 9 4 3 2.479296530480 126.35729967 0.00000000 + H 10 9 4 2.050824693066 123.67888522 358.26234288 + H 9 4 3 2.049350901568 114.43644109 178.16270688 + H 10 9 4 2.043054849285 120.98858593 179.89078175 + C 1 2 3 2.827389564956 122.95334949 180.04344194 + H 14 1 2 2.049202301573 114.15945462 179.72851664 + C 14 1 2 2.482302569423 126.87502689 359.69132403 + H 16 14 1 2.041661925649 123.13973284 0.00000000 + H 16 14 1 2.043039161836 121.24450970 180.00506704 + C 5 4 3 2.613157938821 121.13240353 359.17583828 + H 19 5 4 2.045696532251 119.58707980 180.13397957 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7733542347 0.000000000000 0.00996706 0.00039961 0.0301057 0.7000 + 1 -379.7742030032 -0.000848768547 0.00977187 0.00038961 0.0255759 0.7000 + ***Turning on DIIS*** + 2 -379.7749575903 -0.000754587034 0.02743516 0.00108978 0.0211351 0.0000 + 3 -379.7785996940 -0.003642103721 0.01303197 0.00051780 0.0086344 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -379.77790556 0.0006941364 0.001979 0.001979 0.003989 0.000169 + *** Restarting incremental Fock matrix formation *** + 5 -379.77772211 0.0001834475 0.000505 0.000629 0.001141 0.000056 + 6 -379.77772751 -0.0000054008 0.000246 0.000613 0.001142 0.000054 + 7 -379.77772922 -0.0000017047 0.000036 0.000056 0.000189 0.000008 + 8 -379.77772924 -0.0000000284 0.000019 0.000018 0.000053 0.000003 + 9 -379.77772925 -0.0000000079 0.000004 0.000006 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -379.77772925 Eh -10334.27740 eV + Last Energy change ... -8.5856e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4777e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777729252645 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000274116 0.000324226 -0.000155390 + 2 C : 0.000224589 0.000232957 0.000169650 + 3 C : 0.000689887 -0.000534296 -0.002253563 + 4 C : -0.002238851 -0.001267461 0.005907409 + 5 C : 0.000086819 0.000255365 -0.001882723 + 6 H : -0.000028781 0.000069615 -0.000027727 + 7 H : -0.000689404 0.000106057 0.000414016 + 8 H : -0.000015801 0.000005735 0.000281426 + 9 C : 0.001233463 0.004746876 -0.005770978 + 10 C : 0.004706460 -0.002267870 0.004104750 + 11 H : -0.004333753 -0.001017785 -0.001695814 + 12 H : -0.000171120 0.000163656 0.001393315 + 13 H : 0.000424153 -0.000255867 -0.000595933 + 14 C : 0.000060172 -0.000119293 0.000059274 + 15 H : -0.000017832 -0.000001378 0.000019955 + 16 C : -0.000042793 0.000079194 -0.000021077 + 17 H : -0.000012833 0.000003387 0.000018408 + 18 H : 0.000057014 0.000027750 0.000002417 + 19 C : -0.000188478 -0.000479848 0.000150310 + 20 H : -0.000017027 -0.000071019 -0.000117724 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0133862112 +RMS gradient ... 0.0017281524 +MAX gradient ... 0.0059074090 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.918 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.769 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777729253 Eh +Current gradient norm .... 0.013386211 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989705442 +Lowest eigenvalues of augmented Hessian: + -0.000490905 0.012163512 0.018421186 0.021239131 0.024349435 +Length of the computed step .... 0.144607992 +The final length of the internal step .... 0.144607992 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0152430208 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0319973935 RMS(Int)= 2.0902333416 + Iter 1: RMS(Cart)= 0.0008042682 RMS(Int)= 0.0003767361 + Iter 2: RMS(Cart)= 0.0000301552 RMS(Int)= 0.0000149685 + Iter 3: RMS(Cart)= 0.0000013759 RMS(Int)= 0.0000009074 + Iter 4: RMS(Cart)= 0.0000000650 RMS(Int)= 0.0000000356 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000133093 RMS(Int)= 0.0000517115 + Iter 1: RMS(Cart)= 0.0000072949 RMS(Int)= 0.0000283435 + Iter 2: RMS(Cart)= 0.0000039984 RMS(Int)= 0.0000155353 + Iter 3: RMS(Cart)= 0.0000021916 RMS(Int)= 0.0000085151 + Iter 4: RMS(Cart)= 0.0000012012 RMS(Int)= 0.0000046672 + Iter 5: RMS(Cart)= 0.0000006584 RMS(Int)= 0.0000025581 + Iter 6: RMS(Cart)= 0.0000003609 RMS(Int)= 0.0000014021 + Iter 7: RMS(Cart)= 0.0000001978 RMS(Int)= 0.0000007685 + Iter 8: RMS(Cart)= 0.0000001084 RMS(Int)= 0.0000004212 + Iter 9: RMS(Cart)= 0.0000000594 RMS(Int)= 0.0000002309 + Iter 10: RMS(Cart)= 0.0000000326 RMS(Int)= 0.0000001265 + Iter 11: RMS(Cart)= 0.0000000179 RMS(Int)= 0.0000000694 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0018877967 0.0000050000 NO + RMS gradient 0.0007438920 0.0001000000 NO + MAX gradient 0.0045998337 0.0003000000 NO + RMS step 0.0152430208 0.0020000000 NO + MAX step 0.0845483252 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0068 Max(Angles) 0.53 + Max(Dihed) 4.84 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 -0.000036 0.0002 1.3966 + 2. B(C 2,C 1) 1.3811 -0.000234 0.0002 1.3813 + 3. B(C 3,C 2) 1.3967 0.000299 -0.0007 1.3961 + 4. B(C 4,C 3) 1.3948 -0.000025 -0.0001 1.3948 + 5. B(H 5,C 1) 1.0813 -0.000014 0.0001 1.0814 + 6. B(H 6,C 2) 1.0820 0.000617 -0.0005 1.0815 + 7. B(H 7,C 4) 1.0826 0.000038 -0.0001 1.0825 + 8. B(C 8,C 3) 1.4983 0.001154 -0.0026 1.4957 + 9. B(C 9,C 8) 1.3120 -0.002764 0.0027 1.3147 + 10. B(H 10,C 9) 1.0852 0.004600 -0.0068 1.0785 + 11. B(H 11,C 8) 1.0845 0.000236 0.0000 1.0845 + 12. B(H 12,C 9) 1.0811 -0.000277 0.0002 1.0814 + 13. B(C 13,C 0) 1.4962 0.000016 -0.0000 1.4962 + 14. B(H 14,C 13) 1.0844 -0.000014 0.0001 1.0845 + 15. B(C 15,C 13) 1.3136 -0.000081 0.0001 1.3136 + 16. B(H 16,C 15) 1.0804 0.000010 0.0001 1.0805 + 17. B(H 17,C 15) 1.0811 -0.000011 0.0000 1.0812 + 18. B(C 18,C 0) 1.3943 -0.000505 0.0007 1.3950 + 19. B(C 18,C 4) 1.3828 0.000210 -0.0002 1.3826 + 20. B(H 19,C 18) 1.0825 -0.000005 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.21 -0.000066 0.01 119.22 + 22. A(C 1,C 0,C 18) 117.83 0.000049 0.01 117.84 + 23. A(C 1,C 0,C 13) 122.95 0.000016 -0.01 122.94 + 24. A(C 0,C 1,C 2) 121.13 0.000195 -0.03 121.10 + 25. A(C 0,C 1,H 5) 119.94 -0.000022 -0.00 119.94 + 26. A(C 2,C 1,H 5) 118.93 -0.000174 0.03 118.96 + 27. A(C 1,C 2,H 6) 118.94 -0.000021 0.02 118.97 + 28. A(C 1,C 2,C 3) 121.04 -0.000148 0.01 121.05 + 29. A(C 3,C 2,H 6) 120.01 0.000166 -0.02 119.99 + 30. A(C 2,C 3,C 8) 123.03 0.000381 0.06 123.09 + 31. A(C 4,C 3,C 8) 119.11 -0.000295 0.18 119.29 + 32. A(C 2,C 3,C 4) 117.81 -0.000135 0.09 117.90 + 33. A(C 3,C 4,H 7) 119.34 -0.000051 0.02 119.37 + 34. A(H 7,C 4,C 18) 119.52 -0.000055 0.02 119.54 + 35. A(C 3,C 4,C 18) 121.13 0.000105 -0.04 121.09 + 36. A(C 3,C 8,C 9) 126.36 -0.002252 0.53 126.89 + 37. A(C 3,C 8,H 11) 114.44 0.001233 -0.23 114.21 + 38. A(C 9,C 8,H 11) 119.18 0.000986 -0.15 119.03 + 39. A(H 10,C 9,H 12) 115.31 -0.000519 0.15 115.46 + 40. A(C 8,C 9,H 10) 123.68 0.001614 -0.38 123.30 + 41. A(C 8,C 9,H 12) 120.99 -0.001121 0.24 121.23 + 42. A(C 0,C 13,H 14) 114.16 0.000027 -0.01 114.15 + 43. A(C 0,C 13,C 15) 126.88 -0.000046 0.01 126.88 + 44. A(H 14,C 13,C 15) 118.97 0.000019 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.14 0.000039 -0.01 123.13 + 46. A(C 13,C 15,H 17) 121.24 -0.000082 0.02 121.26 + 47. A(H 16,C 15,H 17) 115.62 0.000044 -0.01 115.61 + 48. A(C 0,C 18,C 4) 121.05 -0.000073 0.01 121.06 + 49. A(C 0,C 18,H 19) 119.36 -0.000051 0.01 119.37 + 50. A(C 4,C 18,H 19) 119.59 0.000124 -0.02 119.56 + 51. D(C 2,C 1,C 0,C 13) -179.96 0.000012 -0.01 -179.97 + 52. D(C 2,C 1,C 0,C 18) 0.06 -0.000015 0.02 0.08 + 53. D(H 5,C 1,C 0,C 13) -0.16 -0.000060 0.13 -0.03 + 54. D(H 5,C 1,C 0,C 18) 179.86 -0.000087 0.16 180.02 + 55. D(C 3,C 2,C 1,H 5) 179.69 -0.000190 0.45 180.14 + 56. D(C 3,C 2,C 1,C 0) -0.51 -0.000261 0.59 0.09 + 57. D(H 6,C 2,C 1,H 5) 0.42 0.000087 -0.29 0.13 + 58. D(H 6,C 2,C 1,C 0) -179.78 0.000016 -0.15 -179.92 + 59. D(C 4,C 3,C 2,H 6) -179.87 0.000214 -0.37 -180.24 + 60. D(C 4,C 3,C 2,C 1) 0.87 0.000496 -1.11 -0.24 + 61. D(C 8,C 3,C 2,H 6) -2.52 -0.001030 2.48 -0.04 + 62. D(C 8,C 3,C 2,C 1) 178.22 -0.000749 1.74 179.96 + 63. D(H 7,C 4,C 3,C 2) 179.54 -0.000326 0.71 180.26 + 64. D(H 7,C 4,C 3,C 8) 2.09 0.000850 -2.05 0.04 + 65. D(C 18,C 4,C 3,C 2) -0.82 -0.000475 1.06 0.24 + 66. D(C 18,C 4,C 3,C 8) -178.28 0.000701 -1.70 -179.98 + 67. D(C 9,C 8,C 3,C 2) -0.00 0.001147 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) 177.32 -0.000109 2.88 180.20 + 69. D(H 11,C 8,C 3,C 2) 178.16 -0.000037 1.97 180.13 + 70. D(H 11,C 8,C 3,C 4) -4.52 -0.001293 4.84 0.32 + 71. D(H 10,C 9,C 8,C 3) -1.74 -0.001186 2.33 0.59 + 72. D(H 10,C 9,C 8,H 11) -179.82 0.000048 0.29 -179.53 + 73. D(H 12,C 9,C 8,C 3) 179.89 -0.000044 -0.32 179.57 + 74. D(H 12,C 9,C 8,H 11) 1.81 0.001190 -2.36 -0.55 + 75. D(H 14,C 13,C 0,C 1) 179.73 -0.000007 0.00 179.73 + 76. D(H 14,C 13,C 0,C 18) -0.29 0.000019 -0.03 -0.32 + 77. D(C 15,C 13,C 0,C 1) -0.31 -0.000012 0.01 -0.30 + 78. D(C 15,C 13,C 0,C 18) 179.67 0.000014 -0.02 179.65 + 79. D(H 16,C 15,C 13,C 0) -0.01 -0.000015 0.02 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.95 -0.000020 0.03 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000005 0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.03 -0.000010 0.02 -0.02 + 83. D(C 4,C 18,C 0,C 1) -0.01 0.000039 -0.07 -0.08 + 84. D(H 19,C 18,C 4,C 3) -179.87 0.000108 -0.22 -180.09 + 85. D(H 19,C 18,C 0,C 1) -179.74 0.000144 -0.33 -180.07 + 86. D(H 19,C 18,C 0,C 13) 0.28 0.000119 -0.30 -0.02 + 87. D(C 0,C 18,C 4,C 3) 0.41 0.000214 -0.49 -0.08 + 88. D(C 4,C 18,C 0,C 13) -180.00 0.000014 -0.04 -180.04 + 89. D(C 0,C 18,C 4,H 7) -179.96 0.000066 -0.14 -180.10 + 90. D(H 19,C 18,C 4,H 7) -0.23 -0.000040 0.13 -0.11 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.463352 -1.360712 0.024379 + C -0.802008 -0.808189 -0.184888 + C -0.996373 0.559123 -0.160493 + C 0.066517 1.433884 0.072488 + C 1.329780 0.881838 0.284791 + H -1.649091 -1.454271 -0.370655 + H -1.991316 0.949525 -0.325593 + H 2.170774 1.537309 0.471846 + C -0.095020 2.920376 0.107382 + C -1.208743 3.596662 -0.067594 + H -2.162548 3.128827 -0.253367 + H 0.824779 3.462545 0.297537 + H -1.222806 4.676715 -0.016294 + C 0.720864 -2.834438 0.006321 + H 1.756152 -3.106192 0.180804 + C -0.161703 -3.786645 -0.193666 + H -1.209308 -3.592614 -0.373352 + H 0.126085 -4.828781 -0.187296 + C 1.524554 -0.486766 0.260540 + H 2.516060 -0.888195 0.427110 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.875609 -2.571374 0.046070 + 1 C 6.0000 0 12.011 -1.515575 -1.527256 -0.349387 + 2 C 6.0000 0 12.011 -1.882872 1.056589 -0.303289 + 3 C 6.0000 0 12.011 0.125698 2.709648 0.136983 + 4 C 6.0000 0 12.011 2.512920 1.666432 0.538177 + 5 H 1.0000 0 1.008 -3.116331 -2.748175 -0.700437 + 6 H 1.0000 0 1.008 -3.763041 1.794343 -0.615281 + 7 H 1.0000 0 1.008 4.102168 2.905094 0.891659 + 8 C 6.0000 0 12.011 -0.179563 5.518712 0.202922 + 9 C 6.0000 0 12.011 -2.284193 6.796707 -0.127733 + 10 H 1.0000 0 1.008 -4.086623 5.912625 -0.478794 + 11 H 1.0000 0 1.008 1.558606 6.543261 0.562263 + 12 H 1.0000 0 1.008 -2.310768 8.837710 -0.030791 + 13 C 6.0000 0 12.011 1.362235 -5.356311 0.011945 + 14 H 1.0000 0 1.008 3.318646 -5.869852 0.341669 + 15 C 6.0000 0 12.011 -0.305575 -7.155722 -0.365975 + 16 H 1.0000 0 1.008 -2.285262 -6.789057 -0.705533 + 17 H 1.0000 0 1.008 0.238266 -9.125074 -0.353938 + 18 C 6.0000 0 12.011 2.880989 -0.919853 0.492349 + 19 H 1.0000 0 1.008 4.754664 -1.678445 0.807121 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396499399937 0.00000000 0.00000000 + C 2 1 0 1.381272650723 121.09804161 0.00000000 + C 3 2 1 1.396145477520 121.06715582 0.08599734 + C 4 3 2 1.394869882138 117.83337538 359.76148739 + H 2 1 3 1.081426346167 119.94130162 179.94683146 + H 3 2 1 1.081472563806 118.95371981 180.08251887 + H 5 4 3 1.082544514106 119.35599653 180.25054850 + C 4 3 2 1.495650961384 122.98277303 179.96680005 + C 9 4 3 1.314669931496 126.84526310 0.00000000 + H 10 9 4 1.078483060027 123.29795275 0.59523760 + H 9 4 3 1.084498107371 114.16416136 180.12154049 + H 10 9 4 1.081361411925 121.23135557 179.57415408 + C 1 2 3 1.496163405122 122.94670027 180.02830441 + H 14 1 2 1.084488657542 114.15390699 179.72881686 + C 14 1 2 1.313628140567 126.88414726 359.70196744 + H 16 14 1 1.080467994618 123.13173343 0.00000000 + H 16 14 1 1.081161556226 121.26314192 180.01004603 + C 5 4 3 1.382606274577 121.10938932 0.23270186 + H 19 5 4 1.082578194600 119.56281816 179.91184472 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.639001412065 0.00000000 0.00000000 + C 2 1 0 2.610227026143 121.09804161 0.00000000 + C 3 2 1 2.638332595625 121.06715582 0.08599734 + C 4 3 2 2.635922069696 117.83337538 359.76148739 + H 2 1 3 2.043599628263 119.94130162 179.94683146 + H 3 2 1 2.043686966942 118.95371981 180.08251887 + H 5 4 3 2.045712659439 119.35599653 180.25054850 + C 4 3 2 2.826370708952 122.98277303 179.96680005 + C 9 4 3 2.484366127028 126.84526310 0.00000000 + H 10 9 4 2.038037623525 123.29795275 0.59523760 + H 9 4 3 2.049404415687 114.16416136 180.12154049 + H 10 9 4 2.043476920328 121.23135557 179.57415408 + C 1 2 3 2.827339087275 122.94670027 180.02830441 + H 14 1 2 2.049386558098 114.15390699 179.72881686 + C 14 1 2 2.482397427484 126.88414726 359.70196744 + H 16 14 1 2.041788606294 123.13173343 0.00000000 + H 16 14 1 2.043099247791 121.26314192 180.01004603 + C 5 4 3 2.612747209991 121.10938932 0.23270186 + H 19 5 4 2.045776306350 119.56281816 179.91184472 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.7765658227 0.000000000000 0.00509595 0.00022513 0.0152509 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -379.77683557 -0.0002697458 0.001713 0.001713 0.016499 0.000726 + *** Restarting incremental Fock matrix formation *** + 2 -379.77776081 -0.0009252389 0.002148 0.002675 0.006864 0.000297 + 3 -379.77790221 -0.0001414040 0.000971 0.002056 0.004274 0.000194 + 4 -379.77793147 -0.0000292626 0.000152 0.000189 0.000623 0.000025 + 5 -379.77793221 -0.0000007341 0.000070 0.000088 0.000457 0.000019 + 6 -379.77793237 -0.0000001614 0.000011 0.000014 0.000055 0.000003 + 7 -379.77793237 -0.0000000032 0.000005 0.000004 0.000015 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Total Energy : -379.77793237 Eh -10334.28292 eV + Last Energy change ... -5.1682e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3099e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777932373210 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000190328 -0.000024784 0.000009742 + 2 C : 0.000000097 0.000277569 0.000062377 + 3 C : 0.000285810 0.000061793 0.000223194 + 4 C : -0.000154912 0.000134937 -0.000571448 + 5 C : -0.000275798 0.000190987 0.000116506 + 6 H : -0.000055950 -0.000008437 -0.000088538 + 7 H : -0.000150295 -0.000055752 0.000113356 + 8 H : -0.000025408 -0.000021891 0.000140837 + 9 C : 0.001586310 -0.000938238 0.000753409 + 10 C : -0.002627549 -0.000658765 -0.002116467 + 11 H : 0.001296638 0.001170915 0.000850198 + 12 H : 0.000144464 -0.000043743 0.000025795 + 13 H : -0.000264942 0.000138359 0.000516490 + 14 C : -0.000082832 -0.000027254 -0.000024331 + 15 H : 0.000067195 -0.000012857 0.000007291 + 16 C : 0.000025456 0.000005247 0.000013945 + 17 H : -0.000060834 0.000013314 -0.000008635 + 18 H : 0.000022280 -0.000012514 0.000002835 + 19 C : 0.000049883 -0.000169827 0.000005699 + 20 H : 0.000030059 -0.000019059 -0.000032255 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0045614801 +RMS gradient ... 0.0005888845 +MAX gradient ... 0.0026275485 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.906 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.756 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777932373 Eh +Current gradient norm .... 0.004561480 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999664982 +Lowest eigenvalues of augmented Hessian: + -0.000037805 0.012162681 0.017899294 0.021213879 0.024248103 +Length of the computed step .... 0.025891576 +The final length of the internal step .... 0.025891576 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0027292118 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0031673623 RMS(Int)= 1.8719923908 + Iter 1: RMS(Cart)= 0.0000225810 RMS(Int)= 0.0000179561 + Iter 2: RMS(Cart)= 0.0000001097 RMS(Int)= 0.0000000925 + Iter 3: RMS(Cart)= 0.0000000015 RMS(Int)= 0.0000000011 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000021678 RMS(Int)= 0.0000085155 + Iter 1: RMS(Cart)= 0.0000011928 RMS(Int)= 0.0000046854 + Iter 2: RMS(Cart)= 0.0000006563 RMS(Int)= 0.0000025780 + Iter 3: RMS(Cart)= 0.0000003611 RMS(Int)= 0.0000014185 + Iter 4: RMS(Cart)= 0.0000001987 RMS(Int)= 0.0000007805 + Iter 5: RMS(Cart)= 0.0000001093 RMS(Int)= 0.0000004294 + Iter 6: RMS(Cart)= 0.0000000602 RMS(Int)= 0.0000002363 + Iter 7: RMS(Cart)= 0.0000000331 RMS(Int)= 0.0000001300 + Iter 8: RMS(Cart)= 0.0000000182 RMS(Int)= 0.0000000715 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002031206 0.0000050000 NO + RMS gradient 0.0003055286 0.0001000000 NO + MAX gradient 0.0018011223 0.0003000000 NO + RMS step 0.0027292118 0.0020000000 NO + MAX step 0.0117415049 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0019 Max(Angles) 0.09 + Max(Dihed) 0.67 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3965 0.000124 -0.0001 1.3964 + 2. B(C 2,C 1) 1.3813 -0.000144 0.0001 1.3814 + 3. B(C 3,C 2) 1.3961 -0.000275 0.0002 1.3964 + 4. B(C 4,C 3) 1.3949 -0.000112 0.0001 1.3949 + 5. B(H 5,C 1) 1.0814 0.000064 -0.0001 1.0813 + 6. B(H 6,C 2) 1.0815 0.000101 -0.0002 1.0812 + 7. B(H 7,C 4) 1.0825 -0.000009 0.0000 1.0826 + 8. B(C 8,C 3) 1.4957 -0.000343 0.0003 1.4960 + 9. B(C 9,C 8) 1.3147 0.001786 -0.0011 1.3136 + 10. B(H 10,C 9) 1.0785 -0.001801 0.0019 1.0804 + 11. B(H 11,C 8) 1.0845 0.000105 -0.0002 1.0843 + 12. B(H 12,C 9) 1.0814 0.000166 -0.0002 1.0812 + 13. B(C 13,C 0) 1.4962 0.000029 -0.0000 1.4961 + 14. B(H 14,C 13) 1.0845 0.000069 -0.0001 1.0844 + 15. B(C 15,C 13) 1.3136 0.000003 0.0000 1.3136 + 16. B(H 16,C 15) 1.0805 0.000063 -0.0001 1.0804 + 17. B(H 17,C 15) 1.0812 0.000018 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3949 -0.000096 0.0001 1.3950 + 19. B(C 18,C 4) 1.3826 0.000150 -0.0001 1.3825 + 20. B(H 19,C 18) 1.0826 0.000030 -0.0000 1.0825 + 21. A(C 13,C 0,C 18) 119.23 0.000085 -0.01 119.22 + 22. A(C 1,C 0,C 18) 117.83 -0.000081 0.01 117.84 + 23. A(C 1,C 0,C 13) 122.95 -0.000004 0.00 122.95 + 24. A(C 0,C 1,C 2) 121.10 0.000106 -0.02 121.08 + 25. A(C 0,C 1,H 5) 119.94 -0.000019 0.00 119.94 + 26. A(C 2,C 1,H 5) 118.96 -0.000087 0.01 118.97 + 27. A(C 1,C 2,H 6) 118.95 -0.000089 0.01 118.97 + 28. A(C 1,C 2,C 3) 121.07 -0.000011 0.00 121.07 + 29. A(C 3,C 2,H 6) 119.98 0.000100 -0.01 119.97 + 30. A(C 2,C 3,C 8) 122.98 0.000134 -0.02 122.97 + 31. A(C 4,C 3,C 8) 119.18 -0.000141 0.02 119.21 + 32. A(C 2,C 3,C 4) 117.83 0.000006 -0.00 117.83 + 33. A(C 3,C 4,H 7) 119.36 -0.000034 0.01 119.36 + 34. A(H 7,C 4,C 18) 119.53 -0.000061 0.01 119.54 + 35. A(C 3,C 4,C 18) 121.11 0.000094 -0.02 121.09 + 36. A(C 3,C 8,C 9) 126.85 -0.000088 0.03 126.88 + 37. A(C 3,C 8,H 11) 114.16 -0.000070 0.01 114.17 + 38. A(C 9,C 8,H 11) 118.99 0.000158 -0.02 118.97 + 39. A(H 10,C 9,H 12) 115.46 -0.000425 0.07 115.54 + 40. A(C 8,C 9,H 10) 123.30 0.000500 -0.09 123.21 + 41. A(C 8,C 9,H 12) 121.23 -0.000089 0.02 121.25 + 42. A(C 0,C 13,H 14) 114.15 -0.000006 0.00 114.15 + 43. A(C 0,C 13,C 15) 126.88 0.000004 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 0.000002 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000010 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.26 -0.000024 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.61 0.000014 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.06 -0.000116 0.01 121.08 + 49. A(C 0,C 18,H 19) 119.37 0.000047 -0.00 119.37 + 50. A(C 4,C 18,H 19) 119.56 0.000069 -0.01 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.97 0.000012 -0.01 -179.99 + 52. D(C 2,C 1,C 0,C 18) 0.08 0.000037 -0.09 -0.01 + 53. D(H 5,C 1,C 0,C 13) -0.02 -0.000011 0.03 0.01 + 54. D(H 5,C 1,C 0,C 18) -179.98 0.000015 -0.04 -180.02 + 55. D(C 3,C 2,C 1,H 5) -179.86 0.000073 -0.12 -179.98 + 56. D(C 3,C 2,C 1,C 0) 0.09 0.000050 -0.07 0.01 + 57. D(H 6,C 2,C 1,H 5) 0.14 0.000067 -0.14 -0.01 + 58. D(H 6,C 2,C 1,C 0) -179.92 0.000045 -0.10 -180.02 + 59. D(C 4,C 3,C 2,H 6) 179.77 -0.000127 0.25 180.02 + 60. D(C 4,C 3,C 2,C 1) -0.24 -0.000133 0.23 -0.01 + 61. D(C 8,C 3,C 2,H 6) -0.03 -0.000011 0.11 0.08 + 62. D(C 8,C 3,C 2,C 1) 179.97 -0.000017 0.09 180.05 + 63. D(H 7,C 4,C 3,C 2) -179.75 0.000133 -0.25 -179.99 + 64. D(H 7,C 4,C 3,C 8) 0.05 0.000022 -0.10 -0.05 + 65. D(C 18,C 4,C 3,C 2) 0.23 0.000131 -0.23 0.00 + 66. D(C 18,C 4,C 3,C 8) -179.96 0.000021 -0.08 -180.05 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.000051 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.79 0.000066 -0.15 -179.94 + 69. D(H 11,C 8,C 3,C 2) -179.88 -0.000055 0.03 -179.85 + 70. D(H 11,C 8,C 3,C 4) 0.33 0.000062 -0.12 0.21 + 71. D(H 10,C 9,C 8,C 3) 0.60 0.000481 -0.64 -0.05 + 72. D(H 10,C 9,C 8,H 11) -179.53 0.000484 -0.67 -180.20 + 73. D(H 12,C 9,C 8,C 3) 179.57 -0.000478 0.66 180.24 + 74. D(H 12,C 9,C 8,H 11) -0.55 -0.000475 0.63 0.08 + 75. D(H 14,C 13,C 0,C 1) 179.73 0.000007 -0.01 179.72 + 76. D(H 14,C 13,C 0,C 18) -0.32 -0.000019 0.07 -0.26 + 77. D(C 15,C 13,C 0,C 1) -0.30 0.000004 -0.00 -0.30 + 78. D(C 15,C 13,C 0,C 18) 179.65 -0.000022 0.07 179.72 + 79. D(H 16,C 15,C 13,C 0) 0.00 0.000000 0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.98 -0.000003 0.01 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.99 0.000001 -0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.02 -0.000002 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) -0.08 -0.000039 0.09 0.00 + 84. D(H 19,C 18,C 4,C 3) 179.91 -0.000052 0.09 180.00 + 85. D(H 19,C 18,C 0,C 1) 179.93 -0.000033 0.07 180.00 + 86. D(H 19,C 18,C 0,C 13) -0.02 -0.000008 -0.00 -0.02 + 87. D(C 0,C 18,C 4,C 3) -0.07 -0.000047 0.07 -0.00 + 88. D(C 4,C 18,C 0,C 13) 179.96 -0.000014 0.02 179.98 + 89. D(C 0,C 18,C 4,H 7) 179.91 -0.000048 0.09 180.00 + 90. D(H 19,C 18,C 4,H 7) -0.11 -0.000054 0.11 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.463036 -1.360635 0.024576 + C -0.802284 -0.808266 -0.184702 + C -0.996505 0.559186 -0.160028 + C 0.066287 1.433916 0.074815 + C 1.330210 0.881903 0.283817 + H -1.649359 -1.454376 -0.369944 + H -1.990799 0.949940 -0.326678 + H 2.171791 1.537375 0.468244 + C -0.096072 2.920616 0.111739 + C -1.208868 3.596526 -0.062635 + H -2.161686 3.127030 -0.259802 + H 0.823253 3.462944 0.302629 + H -1.221451 4.676830 -0.020314 + C 0.720691 -2.834304 0.006609 + H 1.755938 -3.105928 0.180980 + C -0.161789 -3.786614 -0.193293 + H -1.209332 -3.592688 -0.372952 + H 0.126031 -4.828719 -0.186900 + C 1.524639 -0.486620 0.259206 + H 2.516268 -0.888115 0.424633 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.875011 -2.571228 0.046442 + 1 C 6.0000 0 12.011 -1.516098 -1.527401 -0.349036 + 2 C 6.0000 0 12.011 -1.883122 1.056707 -0.302408 + 3 C 6.0000 0 12.011 0.125264 2.709708 0.141380 + 4 C 6.0000 0 12.011 2.513733 1.666556 0.536337 + 5 H 1.0000 0 1.008 -3.116836 -2.748372 -0.699094 + 6 H 1.0000 0 1.008 -3.762064 1.795126 -0.617332 + 7 H 1.0000 0 1.008 4.104091 2.905218 0.884853 + 8 C 6.0000 0 12.011 -0.181549 5.519164 0.211156 + 9 C 6.0000 0 12.011 -2.284429 6.796449 -0.118363 + 10 H 1.0000 0 1.008 -4.084994 5.909230 -0.490954 + 11 H 1.0000 0 1.008 1.555723 6.544015 0.571886 + 12 H 1.0000 0 1.008 -2.308207 8.837929 -0.038389 + 13 C 6.0000 0 12.011 1.361908 -5.356059 0.012489 + 14 H 1.0000 0 1.008 3.318243 -5.869353 0.342002 + 15 C 6.0000 0 12.011 -0.305738 -7.155663 -0.365271 + 16 H 1.0000 0 1.008 -2.285306 -6.789197 -0.704776 + 17 H 1.0000 0 1.008 0.238164 -9.124956 -0.353190 + 18 C 6.0000 0 12.011 2.881151 -0.919578 0.489827 + 19 H 1.0000 0 1.008 4.755058 -1.678294 0.802440 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396404018359 0.00000000 0.00000000 + C 2 1 0 1.381395571567 121.08405721 0.00000000 + C 3 2 1 1.396363180125 121.07129285 0.00000000 + C 4 3 2 1.394955792496 117.83493572 0.00000000 + H 2 1 3 1.081345326474 119.94299155 179.99065015 + H 3 2 1 1.081240272693 118.96562540 179.98325998 + H 5 4 3 1.082550500615 119.36050595 180.00632849 + C 4 3 2 1.495995244932 122.96254518 180.04899228 + C 9 4 3 1.313611557903 126.87042337 0.00000000 + H 10 9 4 1.080353313015 123.21225706 359.95234236 + H 9 4 3 1.084304381447 114.16612567 180.14917628 + H 10 9 4 1.081206542786 121.25023992 180.23761397 + C 1 2 3 1.496131508429 122.94780626 180.01376849 + H 14 1 2 1.084399515494 114.15454521 179.72242411 + C 14 1 2 1.313630574158 126.88400656 359.70076594 + H 16 14 1 1.080383791142 123.13038551 0.00000000 + H 16 14 1 1.081139893835 121.26705420 180.00849471 + C 5 4 3 1.382484852098 121.09666275 0.00000000 + H 19 5 4 1.082539972758 119.55399200 180.00326206 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638821167006 0.00000000 0.00000000 + C 2 1 0 2.610459312873 121.08405721 0.00000000 + C 3 2 1 2.638743993928 121.07129285 0.00000000 + C 4 3 2 2.636084416744 117.83493572 0.00000000 + H 2 1 3 2.043446523231 119.94299155 179.99065015 + H 3 2 1 2.043248000355 118.96562540 179.98325998 + H 5 4 3 2.045723972301 119.36050595 180.00632849 + C 4 3 2 2.827021310569 122.96254518 180.04899228 + C 9 4 3 2.482366090790 126.87042337 0.00000000 + H 10 9 4 2.041571889473 123.21225706 359.95234236 + H 9 4 3 2.049038326746 114.16612567 180.14917628 + H 10 9 4 2.043184260069 121.25023992 180.23761397 + C 1 2 3 2.827278811261 122.94780626 180.01376849 + H 14 1 2 2.049218104040 114.15454521 179.72242411 + C 14 1 2 2.482402026305 126.88400656 359.70076594 + H 16 14 1 2.041629484786 123.13038551 0.00000000 + H 16 14 1 2.043058311804 121.26705420 180.00849471 + C 5 4 3 2.612517754760 121.09666275 0.00000000 + H 19 5 4 2.045704077536 119.55399200 180.00326206 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77793090 -379.7779308968 0.000634 0.000634 0.002472 0.000093 + *** Restarting incremental Fock matrix formation *** + 1 -379.77794432 -0.0000134254 0.000290 0.000282 0.001368 0.000053 + 2 -379.77794768 -0.0000033596 0.000095 0.000174 0.000711 0.000029 + 3 -379.77794821 -0.0000005248 0.000018 0.000025 0.000063 0.000003 + 4 -379.77794822 -0.0000000121 0.000007 0.000019 0.000060 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -379.77794822 Eh -10334.28336 eV + Last Energy change ... -2.9748e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1373e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 3 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777948221687 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000069431 -0.000038685 0.000041602 + 2 C : -0.000041560 0.000054969 -0.000002890 + 3 C : -0.000107811 0.000039596 0.000032842 + 4 C : 0.000018234 0.000133902 -0.000233616 + 5 C : -0.000083536 0.000041417 -0.000004387 + 6 H : -0.000000163 0.000015200 0.000002694 + 7 H : 0.000087312 -0.000087537 -0.000014306 + 8 H : 0.000007561 -0.000010168 -0.000006201 + 9 C : 0.000155502 0.000066645 0.000300045 + 10 C : -0.000061696 -0.000379281 0.000366427 + 11 H : -0.000012110 0.000204935 -0.000157324 + 12 H : -0.000046304 -0.000043489 -0.000135395 + 13 H : -0.000008886 0.000041829 -0.000194242 + 14 C : -0.000006919 -0.000006271 -0.000026147 + 15 H : -0.000009106 0.000007555 -0.000008525 + 16 C : -0.000033197 -0.000003122 0.000001756 + 17 H : 0.000016647 -0.000002531 0.000000886 + 18 H : 0.000007576 0.000002863 0.000002792 + 19 C : 0.000056019 -0.000045838 0.000024441 + 20 H : -0.000006994 0.000008010 0.000009549 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the cartesian gradient ... 0.0008139112 +RMS gradient ... 0.0001050755 +MAX gradient ... 0.0003792809 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.911 sec + +One electron gradient .... 0.049 sec ( 2.6%) +Prescreening matrices .... 0.012 sec ( 0.6%) +Two electron gradient .... 1.760 sec ( 92.1%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777948222 Eh +Current gradient norm .... 0.000813911 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999962548 +Lowest eigenvalues of augmented Hessian: + -0.000003122 0.012155210 0.017755064 0.021251894 0.024330159 +Length of the computed step .... 0.008654900 +The final length of the internal step .... 0.008654900 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0009123066 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009971661 RMS(Int)= 1.9864209264 + Iter 1: RMS(Cart)= 0.0000028996 RMS(Int)= 0.0000016942 + Iter 2: RMS(Cart)= 0.0000000082 RMS(Int)= 0.0000000052 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000004148 RMS(Int)= 0.0000016300 + Iter 1: RMS(Cart)= 0.0000002283 RMS(Int)= 0.0000008971 + Iter 2: RMS(Cart)= 0.0000001256 RMS(Int)= 0.0000004938 + Iter 3: RMS(Cart)= 0.0000000692 RMS(Int)= 0.0000002718 + Iter 4: RMS(Cart)= 0.0000000381 RMS(Int)= 0.0000001496 + Iter 5: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000823 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000158485 0.0000050000 NO + RMS gradient 0.0000549029 0.0001000000 YES + MAX gradient 0.0002365520 0.0003000000 YES + RMS step 0.0009123066 0.0020000000 YES + MAX step 0.0047650212 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.27 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3964 0.000056 -0.0001 1.3963 + 2. B(C 2,C 1) 1.3814 -0.000034 0.0000 1.3814 + 3. B(C 3,C 2) 1.3964 0.000017 0.0000 1.3964 + 4. B(C 4,C 3) 1.3950 -0.000017 0.0000 1.3950 + 5. B(H 5,C 1) 1.0813 -0.000009 0.0000 1.0813 + 6. B(H 6,C 2) 1.0812 -0.000110 0.0001 1.0814 + 7. B(H 7,C 4) 1.0826 -0.000001 0.0000 1.0826 + 8. B(C 8,C 3) 1.4960 -0.000107 0.0002 1.4962 + 9. B(C 9,C 8) 1.3136 -0.000000 -0.0002 1.3134 + 10. B(H 10,C 9) 1.0804 -0.000050 0.0002 1.0806 + 11. B(H 11,C 8) 1.0843 -0.000085 0.0001 1.0844 + 12. B(H 12,C 9) 1.0812 0.000034 -0.0001 1.0811 + 13. B(C 13,C 0) 1.4961 -0.000002 -0.0000 1.4961 + 14. B(H 14,C 13) 1.0844 -0.000012 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 0.000007 -0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000017 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000001 -0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 0.000003 -0.0000 1.3950 + 19. B(C 18,C 4) 1.3825 0.000048 -0.0000 1.3824 + 20. B(H 19,C 18) 1.0825 -0.000008 0.0000 1.0825 + 21. A(C 13,C 0,C 18) 119.22 0.000045 -0.01 119.21 + 22. A(C 1,C 0,C 18) 117.84 -0.000021 0.00 117.84 + 23. A(C 1,C 0,C 13) 122.95 -0.000024 0.00 122.95 + 24. A(C 0,C 1,C 2) 121.08 0.000036 -0.00 121.08 + 25. A(C 0,C 1,H 5) 119.94 -0.000006 0.00 119.94 + 26. A(C 2,C 1,H 5) 118.97 -0.000030 0.00 118.98 + 27. A(C 1,C 2,H 6) 118.97 -0.000050 0.01 118.97 + 28. A(C 1,C 2,C 3) 121.07 -0.000008 0.00 121.07 + 29. A(C 3,C 2,H 6) 119.96 0.000058 -0.01 119.95 + 30. A(C 2,C 3,C 8) 122.96 0.000051 -0.00 122.96 + 31. A(C 4,C 3,C 8) 119.20 -0.000031 0.00 119.20 + 32. A(C 2,C 3,C 4) 117.83 -0.000020 0.00 117.84 + 33. A(C 3,C 4,H 7) 119.36 -0.000011 0.00 119.36 + 34. A(H 7,C 4,C 18) 119.54 -0.000036 0.00 119.55 + 35. A(C 3,C 4,C 18) 121.10 0.000046 -0.01 121.09 + 36. A(C 3,C 8,C 9) 126.87 -0.000041 -0.00 126.87 + 37. A(C 3,C 8,H 11) 114.17 0.000013 -0.01 114.16 + 38. A(C 9,C 8,H 11) 118.96 0.000028 -0.02 118.95 + 39. A(H 10,C 9,H 12) 115.54 -0.000163 0.03 115.57 + 40. A(C 8,C 9,H 10) 123.21 0.000237 -0.04 123.18 + 41. A(C 8,C 9,H 12) 121.25 -0.000075 0.01 121.26 + 42. A(C 0,C 13,H 14) 114.15 -0.000008 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 0.000007 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 0.000001 -0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000005 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000011 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000006 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.08 -0.000034 0.00 121.08 + 49. A(C 0,C 18,H 19) 119.37 0.000023 -0.00 119.37 + 50. A(C 4,C 18,H 19) 119.55 0.000011 -0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) -179.99 0.000009 -0.02 -180.01 + 52. D(C 2,C 1,C 0,C 18) -0.01 0.000002 -0.00 -0.01 + 53. D(H 5,C 1,C 0,C 13) 0.00 0.000007 -0.01 -0.01 + 54. D(H 5,C 1,C 0,C 18) 179.98 -0.000000 0.01 179.99 + 55. D(C 3,C 2,C 1,H 5) -179.98 0.000006 -0.02 -180.00 + 56. D(C 3,C 2,C 1,C 0) 0.01 0.000004 -0.01 -0.00 + 57. D(H 6,C 2,C 1,H 5) -0.01 -0.000003 0.01 0.00 + 58. D(H 6,C 2,C 1,C 0) 179.98 -0.000005 0.01 180.00 + 59. D(C 4,C 3,C 2,H 6) -179.98 0.000004 -0.01 -179.99 + 60. D(C 4,C 3,C 2,C 1) -0.01 -0.000005 0.02 0.01 + 61. D(C 8,C 3,C 2,H 6) 0.08 0.000035 -0.07 0.01 + 62. D(C 8,C 3,C 2,C 1) -179.95 0.000027 -0.04 -179.99 + 63. D(H 7,C 4,C 3,C 2) -179.99 0.000007 -0.02 -180.01 + 64. D(H 7,C 4,C 3,C 8) -0.05 -0.000024 0.04 -0.01 + 65. D(C 18,C 4,C 3,C 2) 0.00 0.000001 -0.01 -0.00 + 66. D(C 18,C 4,C 3,C 8) 179.95 -0.000030 0.05 180.00 + 67. D(C 9,C 8,C 3,C 2) -0.00 -0.000068 0.00 -0.00 C + 68. D(C 9,C 8,C 3,C 4) -179.94 -0.000035 -0.06 -180.00 + 69. D(H 11,C 8,C 3,C 2) -179.85 0.000050 -0.17 -180.02 + 70. D(H 11,C 8,C 3,C 4) 0.21 0.000082 -0.23 -0.02 + 71. D(H 10,C 9,C 8,C 3) -0.05 -0.000076 0.05 0.01 + 72. D(H 10,C 9,C 8,H 11) 179.80 -0.000199 0.23 180.03 + 73. D(H 12,C 9,C 8,C 3) -179.76 0.000228 -0.27 -180.04 + 74. D(H 12,C 9,C 8,H 11) 0.08 0.000105 -0.10 -0.02 + 75. D(H 14,C 13,C 0,C 1) 179.72 -0.000009 0.03 179.76 + 76. D(H 14,C 13,C 0,C 18) -0.26 -0.000002 0.01 -0.24 + 77. D(C 15,C 13,C 0,C 1) -0.30 -0.000010 0.04 -0.26 + 78. D(C 15,C 13,C 0,C 18) 179.72 -0.000002 0.01 179.74 + 79. D(H 16,C 15,C 13,C 0) 0.00 0.000002 -0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.98 0.000001 -0.00 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.99 0.000001 -0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.01 0.000001 -0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.00 -0.000006 0.01 0.01 + 84. D(H 19,C 18,C 4,C 3) -180.00 0.000004 -0.00 -180.00 + 85. D(H 19,C 18,C 0,C 1) 180.00 -0.000005 0.01 180.01 + 86. D(H 19,C 18,C 0,C 13) -0.02 -0.000012 0.03 0.01 + 87. D(C 0,C 18,C 4,C 3) -0.00 0.000005 -0.00 -0.01 + 88. D(C 4,C 18,C 0,C 13) 179.98 -0.000013 0.03 180.01 + 89. D(C 0,C 18,C 4,H 7) 180.00 -0.000001 0.00 180.00 + 90. D(H 19,C 18,C 4,H 7) 0.00 -0.000003 0.00 0.01 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.462961 -1.360609 0.024315 + C -0.802364 -0.808302 -0.184737 + C -0.996524 0.559183 -0.160014 + C 0.066283 1.433890 0.074884 + C 1.330281 0.881883 0.283564 + H -1.649475 -1.454441 -0.369722 + H -1.990944 0.950136 -0.326260 + H 2.171918 1.537352 0.467760 + C -0.095986 2.920792 0.110890 + C -1.208404 3.596722 -0.064388 + H -2.161298 3.126554 -0.260944 + H 0.822828 3.463080 0.304787 + H -1.221718 4.676808 -0.018363 + C 0.720657 -2.834276 0.006794 + H 1.755863 -3.105852 0.181513 + C -0.161753 -3.786638 -0.193122 + H -1.209261 -3.592754 -0.373091 + H 0.126050 -4.828744 -0.186420 + C 1.524612 -0.486612 0.258727 + H 2.516275 -0.888171 0.423828 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.874869 -2.571179 0.045949 + 1 C 6.0000 0 12.011 -1.516248 -1.527469 -0.349103 + 2 C 6.0000 0 12.011 -1.883157 1.056703 -0.302382 + 3 C 6.0000 0 12.011 0.125256 2.709659 0.141511 + 4 C 6.0000 0 12.011 2.513866 1.666517 0.535858 + 5 H 1.0000 0 1.008 -3.117056 -2.748495 -0.698673 + 6 H 1.0000 0 1.008 -3.762340 1.795497 -0.616542 + 7 H 1.0000 0 1.008 4.104329 2.905175 0.883937 + 8 C 6.0000 0 12.011 -0.181387 5.519497 0.209552 + 9 C 6.0000 0 12.011 -2.283552 6.796820 -0.121676 + 10 H 1.0000 0 1.008 -4.084261 5.908331 -0.493112 + 11 H 1.0000 0 1.008 1.554919 6.544273 0.575963 + 12 H 1.0000 0 1.008 -2.308712 8.837886 -0.034700 + 13 C 6.0000 0 12.011 1.361845 -5.356006 0.012838 + 14 H 1.0000 0 1.008 3.318100 -5.869210 0.343010 + 15 C 6.0000 0 12.011 -0.305669 -7.155710 -0.364948 + 16 H 1.0000 0 1.008 -2.285172 -6.789322 -0.705040 + 17 H 1.0000 0 1.008 0.238200 -9.125003 -0.352284 + 18 C 6.0000 0 12.011 2.881099 -0.919563 0.488924 + 19 H 1.0000 0 1.008 4.755070 -1.678400 0.800918 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396349762791 0.00000000 0.00000000 + C 2 1 0 1.381421150115 121.07963722 0.00000000 + C 3 2 1 1.396369190138 121.07302591 0.00000000 + C 4 3 2 1.394972899360 117.83612775 0.00000000 + H 2 1 3 1.081347165835 119.94326875 179.99752127 + H 3 2 1 1.081366919627 118.97233788 179.99743554 + H 5 4 3 1.082553046963 119.36132835 179.98995293 + C 4 3 2 1.496163838361 122.95889752 180.00481024 + C 9 4 3 1.313421938221 126.87664166 0.00000000 + H 10 9 4 1.080601371166 123.17677805 0.00000000 + H 9 4 3 1.084384882923 114.16707373 179.98232478 + H 10 9 4 1.081147863350 121.25690945 179.96475902 + C 1 2 3 1.496131405569 122.95116662 179.99197673 + H 14 1 2 1.084403638938 114.15575955 179.75688807 + C 14 1 2 1.313624168238 126.88303941 359.73610901 + H 16 14 1 1.080394549588 123.12974561 0.00000000 + H 16 14 1 1.081137936204 121.26863941 180.00677720 + C 5 4 3 1.382446626082 121.09126457 0.00000000 + H 19 5 4 1.082544578539 119.55286265 179.99907881 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638718638840 0.00000000 0.00000000 + C 2 1 0 2.610507649323 121.07963722 0.00000000 + C 3 2 1 2.638755351206 121.07302591 0.00000000 + C 4 3 2 2.636116744033 117.83612775 0.00000000 + H 2 1 3 2.043449999120 119.94326875 179.99752127 + H 3 2 1 2.043487328378 118.97233788 179.99743554 + H 5 4 3 2.045728784202 119.36132835 179.98995293 + C 4 3 2 2.827339905978 122.95889752 180.00481024 + C 9 4 3 2.482007761521 126.87664166 0.00000000 + H 10 9 4 2.042040651444 123.17677805 0.00000000 + H 9 4 3 2.049190452489 114.16707373 179.98232478 + H 10 9 4 2.043073372006 121.25690945 179.96475902 + C 1 2 3 2.827278616883 122.95116662 179.99197673 + H 14 1 2 2.049225896221 114.15575955 179.75688807 + C 14 1 2 2.482389920870 126.88303941 359.73610901 + H 16 14 1 2.041649815302 123.12974561 0.00000000 + H 16 14 1 2.043054612418 121.26863941 180.00677720 + C 5 4 3 2.612445518058 121.09126457 0.00000000 + H 19 5 4 2.045712781201 119.55286265 179.99907881 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -379.77794743 -379.7779474320 0.000173 0.000173 0.000809 0.000032 + *** Restarting incremental Fock matrix formation *** + 1 -379.77794904 -0.0000016120 0.000082 0.000102 0.000479 0.000019 + 2 -379.77794950 -0.0000004549 0.000037 0.000079 0.000296 0.000012 + 3 -379.77794958 -0.0000000814 0.000005 0.000008 0.000020 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + +Total Energy : -379.77794958 Eh -10334.28339 eV + Last Energy change ... -1.0104e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2695e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 2 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777949581240 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Gradient of the Hartree-Fock SCF energy: +Hartree-Fock type ... RHF +Number of operators ... 1 +Number of atoms ... 20 +Basis set dimensions ... 60 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 + +Nuclear repulsion gradient ... done +One Electron Gradient ... done +Pre-screening matrix ... done +Starting the two electron gradient: +Two electron gradient done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000039974 -0.000003369 0.000010147 + 2 C : -0.000004919 0.000021666 -0.000013924 + 3 C : -0.000007016 -0.000026569 -0.000004281 + 4 C : 0.000002014 0.000027071 0.000021434 + 5 C : -0.000047780 0.000001957 0.000002482 + 6 H : 0.000001563 0.000007739 0.000006477 + 7 H : -0.000017994 -0.000024090 -0.000006012 + 8 H : 0.000006997 -0.000005282 -0.000005498 + 9 C : -0.000172006 0.000247042 -0.000038977 + 10 C : 0.000460829 -0.000237152 0.000013461 + 11 H : -0.000210279 0.000010725 -0.000015597 + 12 H : -0.000029005 0.000010718 0.000007830 + 13 H : -0.000013345 -0.000010876 0.000026438 + 14 C : -0.000009001 -0.000002983 -0.000001426 + 15 H : -0.000005808 0.000003332 -0.000004632 + 16 C : -0.000012803 0.000001135 0.000002830 + 17 H : 0.000006646 -0.000001323 0.000002739 + 18 H : 0.000005301 0.000003928 -0.000000781 + 19 C : 0.000009081 -0.000029533 -0.000005214 + 20 H : -0.000002448 0.000005864 0.000002503 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the cartesian gradient ... 0.0006455852 +RMS gradient ... 0.0000833447 +MAX gradient ... 0.0004608285 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.945 sec + +One electron gradient .... 0.050 sec ( 2.6%) +Prescreening matrices .... 0.013 sec ( 0.6%) +Two electron gradient .... 1.794 sec ( 92.2%) +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 20 +Number of internal coordinates .... 90 +Current Energy .... -379.777949581 Eh +Current gradient norm .... 0.000645585 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999999051 +Lowest eigenvalues of augmented Hessian: + -0.000000374 0.012081081 0.017861707 0.021234971 0.024434858 +Length of the computed step .... 0.001377660 +The final length of the internal step .... 0.001377660 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0001452181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003082439 RMS(Int)= 0.6623022441 + Iter 1: RMS(Cart)= 0.0000000541 RMS(Int)= 0.0000000385 +Imposing constraints: + Iter 0: RMS(Cart)= 0.0000008989 RMS(Int)= 0.0000035334 + Iter 1: RMS(Cart)= 0.0000004948 RMS(Int)= 0.0000019450 + Iter 2: RMS(Cart)= 0.0000002724 RMS(Int)= 0.0000010707 + Iter 3: RMS(Cart)= 0.0000001499 RMS(Int)= 0.0000005894 + Iter 4: RMS(Cart)= 0.0000000825 RMS(Int)= 0.0000003244 + Iter 5: RMS(Cart)= 0.0000000454 RMS(Int)= 0.0000001786 + Iter 6: RMS(Cart)= 0.0000000250 RMS(Int)= 0.0000000983 +CONVERGED +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000013596 0.0000050000 YES + RMS gradient 0.0000449499 0.0001000000 YES + MAX gradient 0.0003262710 0.0003000000 NO + RMS step 0.0001452181 0.0020000000 YES + MAX step 0.0004400995 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.02 + Max(Dihed) 0.02 Max(Improp) 0.00 + --------------------------------------------------------------------- + + The step convergence is overachieved with + reasonable convergence on the gradient + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3963 0.000010 -0.0000 1.3963 + 2. B(C 2,C 1) 1.3814 -0.000018 0.0000 1.3814 + 3. B(C 3,C 2) 1.3964 0.000039 -0.0000 1.3963 + 4. B(C 4,C 3) 1.3950 -0.000008 0.0000 1.3950 + 5. B(H 5,C 1) 1.0813 -0.000007 0.0000 1.0814 + 6. B(H 6,C 2) 1.0814 0.000009 0.0000 1.0814 + 7. B(H 7,C 4) 1.0826 0.000001 -0.0000 1.0826 + 8. B(C 8,C 3) 1.4962 0.000016 -0.0000 1.4962 + 9. B(C 9,C 8) 1.3134 -0.000326 0.0002 1.3137 + 10. B(H 10,C 9) 1.0806 0.000184 -0.0002 1.0804 + 11. B(H 11,C 8) 1.0844 -0.000018 0.0000 1.0844 + 12. B(H 12,C 9) 1.0811 -0.000010 0.0000 1.0812 + 13. B(C 13,C 0) 1.4961 -0.000007 0.0000 1.4961 + 14. B(H 14,C 13) 1.0844 -0.000007 0.0000 1.0844 + 15. B(C 15,C 13) 1.3136 -0.000003 0.0000 1.3136 + 16. B(H 16,C 15) 1.0804 -0.000007 0.0000 1.0804 + 17. B(H 17,C 15) 1.0811 -0.000002 0.0000 1.0811 + 18. B(C 18,C 0) 1.3950 -0.000022 0.0000 1.3950 + 19. B(C 18,C 4) 1.3824 0.000016 -0.0000 1.3824 + 20. B(H 19,C 18) 1.0825 -0.000004 0.0000 1.0826 + 21. A(C 13,C 0,C 18) 119.21 0.000020 -0.00 119.21 + 22. A(C 1,C 0,C 18) 117.84 -0.000007 0.00 117.84 + 23. A(C 1,C 0,C 13) 122.95 -0.000013 0.00 122.95 + 24. A(C 0,C 1,C 2) 121.08 0.000020 -0.00 121.08 + 25. A(C 0,C 1,H 5) 119.94 -0.000005 0.00 119.94 + 26. A(C 2,C 1,H 5) 118.98 -0.000015 0.00 118.98 + 27. A(C 1,C 2,H 6) 118.97 -0.000028 0.00 118.98 + 28. A(C 1,C 2,C 3) 121.07 -0.000004 0.00 121.07 + 29. A(C 3,C 2,H 6) 119.95 0.000032 -0.01 119.95 + 30. A(C 2,C 3,C 8) 122.96 0.000035 -0.01 122.95 + 31. A(C 4,C 3,C 8) 119.20 -0.000008 0.00 119.21 + 32. A(C 2,C 3,C 4) 117.84 -0.000027 0.00 117.84 + 33. A(C 3,C 4,H 7) 119.36 -0.000006 0.00 119.36 + 34. A(H 7,C 4,C 18) 119.55 -0.000022 0.00 119.55 + 35. A(C 3,C 4,C 18) 121.09 0.000028 -0.00 121.09 + 36. A(C 3,C 8,C 9) 126.88 -0.000024 0.00 126.88 + 37. A(C 3,C 8,H 11) 114.17 0.000036 -0.00 114.16 + 38. A(C 9,C 8,H 11) 118.96 -0.000012 0.00 118.96 + 39. A(H 10,C 9,H 12) 115.57 -0.000075 0.02 115.58 + 40. A(C 8,C 9,H 10) 123.18 0.000133 -0.02 123.15 + 41. A(C 8,C 9,H 12) 121.26 -0.000058 0.01 121.27 + 42. A(C 0,C 13,H 14) 114.16 -0.000004 0.00 114.16 + 43. A(C 0,C 13,C 15) 126.88 0.000005 -0.00 126.88 + 44. A(H 14,C 13,C 15) 118.96 -0.000001 0.00 118.96 + 45. A(C 13,C 15,H 16) 123.13 0.000004 -0.00 123.13 + 46. A(C 13,C 15,H 17) 121.27 -0.000008 0.00 121.27 + 47. A(H 16,C 15,H 17) 115.60 0.000004 -0.00 115.60 + 48. A(C 0,C 18,C 4) 121.08 -0.000010 0.00 121.08 + 49. A(C 0,C 18,H 19) 119.37 0.000010 -0.00 119.36 + 50. A(C 4,C 18,H 19) 119.55 -0.000000 -0.00 119.55 + 51. D(C 2,C 1,C 0,C 13) 179.99 -0.000002 0.00 179.99 + 52. D(C 2,C 1,C 0,C 18) -0.01 -0.000002 0.00 -0.01 + 53. D(H 5,C 1,C 0,C 13) -0.01 0.000002 -0.00 -0.01 + 54. D(H 5,C 1,C 0,C 18) 179.99 0.000002 -0.00 179.99 + 55. D(C 3,C 2,C 1,H 5) -180.00 -0.000004 0.01 -179.99 + 56. D(C 3,C 2,C 1,C 0) -0.00 -0.000001 0.00 -0.00 + 57. D(H 6,C 2,C 1,H 5) -0.00 -0.000003 0.01 0.01 + 58. D(H 6,C 2,C 1,C 0) 180.00 0.000000 0.00 180.00 + 59. D(C 4,C 3,C 2,H 6) -179.99 0.000001 -0.00 -179.99 + 60. D(C 4,C 3,C 2,C 1) 0.01 0.000002 -0.00 0.00 + 61. D(C 8,C 3,C 2,H 6) 0.01 -0.000000 -0.00 0.00 + 62. D(C 8,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 + 63. D(H 7,C 4,C 3,C 2) 179.99 -0.000004 0.01 180.00 + 64. D(H 7,C 4,C 3,C 8) -0.01 -0.000002 0.01 0.00 + 65. D(C 18,C 4,C 3,C 2) -0.00 -0.000000 0.00 -0.00 + 66. D(C 18,C 4,C 3,C 8) 180.00 0.000001 0.00 180.00 + 67. D(C 9,C 8,C 3,C 2) 0.00 0.000006 -0.00 0.00 C + 68. D(C 9,C 8,C 3,C 4) 180.00 0.000005 -0.00 180.00 + 69. D(H 11,C 8,C 3,C 2) 179.98 -0.000007 0.01 179.99 + 70. D(H 11,C 8,C 3,C 4) -0.02 -0.000008 0.01 -0.01 + 71. D(H 10,C 9,C 8,C 3) 0.01 0.000012 -0.01 0.00 + 72. D(H 10,C 9,C 8,H 11) -179.97 0.000026 -0.02 -179.99 + 73. D(H 12,C 9,C 8,C 3) 179.96 -0.000032 0.02 179.99 + 74. D(H 12,C 9,C 8,H 11) -0.02 -0.000018 0.01 -0.00 + 75. D(H 14,C 13,C 0,C 1) 179.76 -0.000005 0.02 179.78 + 76. D(H 14,C 13,C 0,C 18) -0.24 -0.000005 0.02 -0.22 + 77. D(C 15,C 13,C 0,C 1) -0.26 -0.000005 0.02 -0.24 + 78. D(C 15,C 13,C 0,C 18) 179.74 -0.000005 0.02 179.76 + 79. D(H 16,C 15,C 13,C 0) 0.00 -0.000001 0.00 0.00 + 80. D(H 16,C 15,C 13,H 14) 179.98 -0.000001 0.00 179.98 + 81. D(H 17,C 15,C 13,C 0) -179.99 -0.000002 0.00 -179.99 + 82. D(H 17,C 15,C 13,H 14) -0.01 -0.000002 0.00 -0.01 + 83. D(C 4,C 18,C 0,C 1) 0.01 0.000003 -0.00 0.01 + 84. D(H 19,C 18,C 4,C 3) 180.00 0.000001 -0.00 180.00 + 85. D(H 19,C 18,C 0,C 1) -179.99 0.000000 0.00 -179.99 + 86. D(H 19,C 18,C 0,C 13) 0.01 0.000000 0.00 0.01 + 87. D(C 0,C 18,C 4,C 3) -0.01 -0.000002 0.00 -0.01 + 88. D(C 4,C 18,C 0,C 13) -179.99 0.000003 -0.00 -179.99 + 89. D(C 0,C 18,C 4,H 7) 180.00 0.000001 -0.00 180.00 + 90. D(H 19,C 18,C 4,H 7) 0.01 0.000004 -0.01 -0.00 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.462898 -1.360604 0.024410 + C -0.802434 -0.808293 -0.184512 + C -0.996513 0.559219 -0.159770 + C 0.066341 1.433855 0.074983 + C 1.330366 0.881864 0.283587 + H -1.649569 -1.454421 -0.369486 + H -1.990908 0.950321 -0.325886 + H 2.172006 1.537331 0.467772 + C -0.095977 2.920748 0.110891 + C -1.208594 3.596807 -0.064370 + H -2.161110 3.126332 -0.260864 + H 0.822956 3.463028 0.304478 + H -1.221969 4.676917 -0.018828 + C 0.720634 -2.834272 0.006872 + H 1.755798 -3.105852 0.181899 + C -0.161706 -3.786630 -0.193383 + H -1.209167 -3.592731 -0.373685 + H 0.126078 -4.828744 -0.186641 + C 1.524604 -0.486628 0.258769 + H 2.516267 -0.888248 0.423764 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.874751 -2.571169 0.046128 + 1 C 6.0000 0 12.011 -1.516380 -1.527453 -0.348678 + 2 C 6.0000 0 12.011 -1.883137 1.056772 -0.301922 + 3 C 6.0000 0 12.011 0.125366 2.709594 0.141698 + 4 C 6.0000 0 12.011 2.514028 1.666481 0.535902 + 5 H 1.0000 0 1.008 -3.117234 -2.748457 -0.698228 + 6 H 1.0000 0 1.008 -3.762270 1.795847 -0.615836 + 7 H 1.0000 0 1.008 4.104496 2.905135 0.883960 + 8 C 6.0000 0 12.011 -0.181370 5.519414 0.209554 + 9 C 6.0000 0 12.011 -2.283911 6.796981 -0.121641 + 10 H 1.0000 0 1.008 -4.083906 5.907911 -0.492962 + 11 H 1.0000 0 1.008 1.555162 6.544175 0.575381 + 12 H 1.0000 0 1.008 -2.309187 8.838092 -0.035581 + 13 C 6.0000 0 12.011 1.361800 -5.355998 0.012986 + 14 H 1.0000 0 1.008 3.317978 -5.869210 0.343740 + 15 C 6.0000 0 12.011 -0.305581 -7.155694 -0.365441 + 16 H 1.0000 0 1.008 -2.284994 -6.789277 -0.706162 + 17 H 1.0000 0 1.008 0.238252 -9.125004 -0.352700 + 18 C 6.0000 0 12.011 2.881083 -0.919594 0.489003 + 19 H 1.0000 0 1.008 4.755055 -1.678546 0.800797 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.396338462665 0.00000000 0.00000000 + C 2 1 0 1.381437517413 121.07669114 0.00000000 + C 3 2 1 1.396336434321 121.07359744 0.00000000 + C 4 3 2 1.394980405586 117.83978528 0.00000000 + H 2 1 3 1.081357852644 119.94386621 179.99226879 + H 3 2 1 1.081376853866 118.97730236 179.99834229 + H 5 4 3 1.082551862944 119.36213850 179.99624806 + C 4 3 2 1.496157210464 122.95334233 180.00102890 + C 9 4 3 1.313654828692 126.87978233 0.00000000 + H 10 9 4 1.080390874779 123.15269299 0.00000000 + H 9 4 3 1.084426985817 114.16187515 179.99460931 + H 10 9 4 1.081151939354 121.26533196 179.98919895 + C 1 2 3 1.496139195430 122.95309499 179.99268254 + H 14 1 2 1.084415185003 114.15640777 179.78094490 + C 14 1 2 1.313625555261 126.88234313 359.76004904 + H 16 14 1 1.080406756992 123.12917693 0.00000000 + H 16 14 1 1.081141166711 121.26995724 180.00841575 + C 5 4 3 1.382431064141 121.08695552 0.00000000 + H 19 5 4 1.082551194198 119.55277749 179.99678653 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.638697284698 0.00000000 0.00000000 + C 2 1 0 2.610538579034 121.07669114 0.00000000 + C 3 2 1 2.638693451683 121.07359744 0.00000000 + C 4 3 2 2.636130928744 117.83978528 0.00000000 + H 2 1 3 2.043470194262 119.94386621 179.99226879 + H 3 2 1 2.043506101368 118.97730236 179.99834229 + H 5 4 3 2.045726546730 119.36213850 179.99624806 + C 4 3 2 2.827327381069 122.95334233 180.00102890 + C 9 4 3 2.482447860731 126.87978233 0.00000000 + H 10 9 4 2.041642870919 123.15269299 0.00000000 + H 9 4 3 2.049270015427 114.16187515 179.99460931 + H 10 9 4 2.043081074537 121.26533196 179.98919895 + C 1 2 3 2.827293337589 122.95309499 179.99268254 + H 14 1 2 2.049247715122 114.15640777 179.78094490 + C 14 1 2 2.482392541964 126.88234313 359.76004904 + H 16 14 1 2.041672883953 123.12917693 0.00000000 + H 16 14 1 2.043060717192 121.26995724 180.00841575 + C 5 4 3 2.612416110253 121.08695552 0.00000000 + H 19 5 4 2.045725282983 119.55277749 179.99678653 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 2.500e-11 + Primitive cut-off TCut ... 2.500e-12 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 452.2419698670 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.687e-01 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_scan.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -379.777949661121 Eh + Energy Change : -379.777949661121 Eh + MAX-DP : 0.000141534586 + RMS-DP : 0.000007413098 + Orbital gradient : 0.000047916455 + Orbital Rotation : 0.000047916455 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -379.777949756855 Eh + Energy Change : -0.000000095733 Eh + MAX-DP : 0.000084648114 + RMS-DP : 0.000004236778 + Orbital gradient : 0.000027035917 + Orbital Rotation : 0.000033667769 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -379.777949782962 Eh + Energy Change : -0.000000026107 Eh + MAX-DP : 0.000052586652 + RMS-DP : 0.000002651099 + Orbital gradient : 0.000011981489 + Orbital Rotation : 0.000024837216 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -379.77794979 Eh -10334.28340 eV + +Components: +Nuclear Repulsion : 452.24196987 Eh 12306.12963 eV +Electronic Energy : -832.01991965 Eh -22640.41303 eV +One Electron Energy: -1412.39152712 Eh -38433.12736 eV +Two Electron Energy: 580.37160747 Eh 15792.71433 eV + +Virial components: +Potential Energy : -756.57752047 Eh -20587.52098 eV +Kinetic Energy : 376.79957068 Eh 10253.23758 eV +Virial Ratio : 2.00790441 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.7058e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3009e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1486e-07 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.6667e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5470e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.040934 -300.4391 + 1 2.0000 -11.040865 -300.4372 + 2 2.0000 -11.032386 -300.2065 + 3 2.0000 -11.032378 -300.2063 + 4 2.0000 -11.029130 -300.1179 + 5 2.0000 -11.028767 -300.1080 + 6 2.0000 -11.028409 -300.0983 + 7 2.0000 -11.028071 -300.0891 + 8 2.0000 -11.017955 -299.8138 + 9 2.0000 -11.017954 -299.8138 + 10 2.0000 -1.106639 -30.1132 + 11 2.0000 -1.031685 -28.0736 + 12 2.0000 -0.988660 -26.9028 + 13 2.0000 -0.960271 -26.1303 + 14 2.0000 -0.923537 -25.1307 + 15 2.0000 -0.799055 -21.7434 + 16 2.0000 -0.783282 -21.3142 + 17 2.0000 -0.722499 -19.6602 + 18 2.0000 -0.711651 -19.3650 + 19 2.0000 -0.645191 -17.5565 + 20 2.0000 -0.596421 -16.2294 + 21 2.0000 -0.595282 -16.1985 + 22 2.0000 -0.572584 -15.5808 + 23 2.0000 -0.538316 -14.6483 + 24 2.0000 -0.536716 -14.6048 + 25 2.0000 -0.525059 -14.2876 + 26 2.0000 -0.484255 -13.1772 + 27 2.0000 -0.477253 -12.9867 + 28 2.0000 -0.454165 -12.3585 + 29 2.0000 -0.422297 -11.4913 + 30 2.0000 -0.419952 -11.4275 + 31 2.0000 -0.386847 -10.5266 + 32 2.0000 -0.326872 -8.8946 + 33 2.0000 -0.285578 -7.7710 + 34 2.0000 -0.233244 -6.3469 + 35 0.0000 0.207023 5.6334 + 36 0.0000 0.272976 7.4281 + 37 0.0000 0.318764 8.6740 + 38 0.0000 0.405987 11.0475 + 39 0.0000 0.537504 14.6262 + 40 0.0000 0.564479 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-0.019304 -0.549615 -0.474328 -0.262437 0.002104 + 8C 1pz 0.064546 0.075615 0.071686 0.109293 0.081599 0.023467 + 8C 1px 0.242201 0.270865 0.485240 0.694665 0.447688 0.211682 + 8C 1py 0.448195 0.578685 -0.401963 -0.425341 -0.022038 -0.351670 + 9C 1s 0.002543 -0.002399 -0.064091 -0.071772 -0.035805 -0.018841 + 9C 2s -0.018463 0.014977 0.505588 0.584651 0.297125 0.167435 + 9C 1pz -0.059315 -0.079651 0.098547 0.100282 0.032681 0.049182 + 9C 1px -0.210604 -0.325737 0.596089 0.623599 0.238145 0.268847 + 9C 1py -0.461303 -0.441150 -0.257200 -0.332386 -0.253627 -0.009140 + 10H 1s -0.274234 -0.387766 0.122341 0.090288 -0.028854 0.126419 + 11H 1s -0.280884 -0.374462 0.032159 -0.107826 -0.171850 -0.001400 + 12H 1s 0.355554 0.317864 0.004529 0.033219 0.072384 -0.044475 + 13C 1s -0.011496 0.005704 -0.069088 0.056810 -0.032259 0.003800 + 13C 2s 0.068697 -0.018470 0.549566 -0.474377 0.262634 -0.002160 + 13C 1pz -0.048671 0.055178 -0.086370 0.125283 -0.083139 -0.036343 + 13C 1px -0.357392 0.421355 -0.355623 0.550083 -0.424872 -0.105727 + 13C 1py 0.364883 -0.483866 -0.517487 0.597796 -0.143007 -0.395628 + 14H 1s 0.280488 -0.374676 -0.031563 -0.107891 0.171958 0.001412 + 15C 1s -0.002554 -0.002298 0.064110 -0.071806 0.035844 0.018841 + 15C 2s 0.018552 0.014174 -0.505722 0.584932 -0.297444 -0.167442 + 15C 1pz 0.042961 -0.064321 -0.108077 0.112529 -0.041844 -0.049612 + 15C 1px 0.330840 -0.437410 -0.500993 0.507353 -0.158608 -0.256116 + 15C 1py -0.386140 0.335387 -0.409758 0.489215 -0.308864 -0.081798 + 16H 1s 0.274036 -0.388342 -0.121401 0.089939 0.029023 -0.126382 + 17H 1s -0.355413 0.318198 -0.005035 0.033299 -0.072467 0.044490 + 18C 1s 0.021338 -0.023316 0.042687 -0.030382 0.031021 -0.048720 + 18C 2s -0.165856 0.176672 -0.312354 0.234697 -0.233549 0.373282 + 18C 1pz -0.063871 -0.048024 0.002116 -0.012672 0.109439 -0.064371 + 18C 1px -0.216751 -0.235185 0.136993 -0.028203 0.490672 -0.443066 + 18C 1py -0.541650 -0.103857 -0.524651 -0.166493 0.427778 0.390102 + 19H 1s 0.044675 0.090741 -0.100701 -0.103988 -0.120355 0.236202 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.002781 + 1 C : -0.062798 + 2 C : -0.062791 + 3 C : 0.002781 + 4 C : -0.063442 + 5 H : 0.063161 + 6 H : 0.063164 + 7 H : 0.061372 + 8 C : -0.057037 + 9 C : -0.131601 + 10 H : 0.062314 + 11 H : 0.060784 + 12 H : 0.064460 + 13 C : -0.057037 + 14 H : 0.060774 + 15 C : -0.131611 + 16 H : 0.062312 + 17 H : 0.064480 + 18 C : -0.063443 + 19 H : 0.061376 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.115824 s : 3.115824 + pz : 0.989860 p : 2.881395 + px : 0.955226 + py : 0.936309 + 1 C s : 3.124057 s : 3.124057 + pz : 1.001330 p : 2.938741 + px : 0.971033 + py : 0.966378 + 2 C s : 3.124061 s : 3.124061 + pz : 1.001127 p : 2.938730 + px : 0.978524 + py : 0.959079 + 3 C s : 3.115826 s : 3.115826 + pz : 0.989838 p : 2.881393 + px : 0.955811 + py : 0.935744 + 4 C s : 3.126045 s : 3.126045 + pz : 1.001997 p : 2.937397 + px : 0.968065 + py : 0.967334 + 5 H s : 0.936839 s : 0.936839 + 6 H s : 0.936836 s : 0.936836 + 7 H s : 0.938628 s : 0.938628 + 8 C s : 3.131749 s : 3.131749 + pz : 0.993443 p : 2.925288 + px : 0.989073 + py : 0.942772 + 9 C s : 3.140918 s : 3.140918 + pz : 1.009324 p : 2.990683 + px : 0.986820 + py : 0.994539 + 10 H s : 0.937686 s : 0.937686 + 11 H s : 0.939216 s : 0.939216 + 12 H s : 0.935540 s : 0.935540 + 13 C s : 3.131733 s : 3.131733 + pz : 0.993459 p : 2.925304 + px : 0.988093 + py : 0.943752 + 14 H s : 0.939226 s : 0.939226 + 15 C s : 3.140916 s : 3.140916 + pz : 1.009253 p : 2.990695 + px : 0.991286 + py : 0.990156 + 16 H s : 0.937688 s : 0.937688 + 17 H s : 0.935520 s : 0.935520 + 18 C s : 3.126048 s : 3.126048 + pz : 1.001825 p : 2.937395 + px : 0.974989 + py : 0.960581 + 19 H s : 0.938624 s : 0.938624 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0020 B( 0-C , 2-C ) : -0.0586 B( 0-C , 4-C ) : -0.0588 +B( 0-C , 5-H ) : -0.0512 B( 0-C , 13-C ) : 0.8090 B( 0-C , 14-H ) : -0.0529 +B( 0-C , 18-C ) : 1.0085 B( 0-C , 19-H ) : -0.0525 B( 1-C , 2-C ) : 1.0337 +B( 1-C , 3-C ) : -0.0586 B( 1-C , 5-H ) : 0.7902 B( 1-C , 6-H ) : -0.0534 +B( 1-C , 18-C ) : -0.0668 B( 2-C , 3-C ) : 1.0020 B( 2-C , 4-C ) : -0.0668 +B( 2-C , 5-H ) : -0.0534 B( 2-C , 6-H ) : 0.7902 B( 3-C , 4-C ) : 1.0085 +B( 3-C , 6-H ) : -0.0511 B( 3-C , 7-H ) : -0.0525 B( 3-C , 8-C ) : 0.8090 +B( 3-C , 11-H ) : -0.0529 B( 3-C , 18-C ) : -0.0588 B( 4-C , 7-H ) : 0.7896 +B( 4-C , 8-C ) : -0.0593 B( 4-C , 18-C ) : 1.0289 B( 4-C , 19-H ) : -0.0523 +B( 7-H , 18-C ) : -0.0523 B( 8-C , 9-C ) : 1.2068 B( 8-C , 10-H ) : -0.0501 +B( 8-C , 11-H ) : 0.7860 B( 8-C , 12-H ) : -0.0513 B( 9-C , 10-H ) : 0.7847 +B( 9-C , 11-H ) : -0.0589 B( 9-C , 12-H ) : 0.7887 B( 13-C , 14-H ) : 0.7860 +B( 13-C , 15-C ) : 1.2068 B( 13-C , 16-H ) : -0.0501 B( 13-C , 17-H ) : -0.0513 +B( 13-C , 18-C ) : -0.0593 B( 14-H , 15-C ) : -0.0589 B( 15-C , 16-H ) : 0.7847 +B( 15-C , 17-H ) : 0.7888 B( 18-C , 19-H ) : 0.7896 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.010175 + 1 C : -0.033689 + 2 C : -0.033682 + 3 C : 0.010175 + 4 C : -0.034515 + 5 H : 0.031450 + 6 H : 0.031453 + 7 H : 0.029653 + 8 C : -0.023185 + 9 C : -0.075379 + 10 H : 0.032752 + 11 H : 0.028925 + 12 H : 0.033808 + 13 C : -0.023185 + 14 H : 0.028916 + 15 C : -0.075392 + 16 H : 0.032752 + 17 H : 0.033826 + 18 C : -0.034515 + 19 H : 0.029657 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.011637 s : 3.011637 + pz : 0.990828 p : 2.978189 + px : 1.006009 + py : 0.981351 + 1 C s : 3.006206 s : 3.006206 + pz : 1.002929 p : 3.027483 + px : 1.010726 + py : 1.013828 + 2 C s : 3.006210 s : 3.006210 + pz : 1.002864 p : 3.027472 + px : 1.012593 + py : 1.012016 + 3 C s : 3.011638 s : 3.011638 + pz : 0.990809 p : 2.978186 + px : 1.006699 + py : 0.980678 + 4 C s : 3.008221 s : 3.008221 + pz : 1.003571 p : 3.026295 + px : 1.008268 + py : 1.014455 + 5 H s : 0.968550 s : 0.968550 + 6 H s : 0.968547 s : 0.968547 + 7 H s : 0.970347 s : 0.970347 + 8 C s : 3.012961 s : 3.012961 + pz : 0.994156 p : 3.010224 + px : 1.029252 + py : 0.986816 + 9 C s : 3.007769 s : 3.007769 + pz : 1.011409 p : 3.067611 + px : 1.030242 + py : 1.025960 + 10 H s : 0.967248 s : 0.967248 + 11 H s : 0.971075 s : 0.971075 + 12 H s : 0.966192 s : 0.966192 + 13 C s : 3.012946 s : 3.012946 + pz : 0.994254 p : 3.010239 + px : 1.022549 + py : 0.993436 + 14 H s : 0.971084 s : 0.971084 + 15 C s : 3.007763 s : 3.007763 + pz : 1.011457 p : 3.067629 + px : 1.027191 + py : 1.028981 + 16 H s : 0.967248 s : 0.967248 + 17 H s : 0.966174 s : 0.966174 + 18 C s : 3.008222 s : 3.008222 + pz : 1.003538 p : 3.026293 + px : 1.009451 + py : 1.013304 + 19 H s : 0.970343 s : 0.970343 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3953 B( 0-C , 3-C ) : 0.1057 B( 0-C , 13-C ) : 1.0478 +B( 0-C , 18-C ) : 1.4043 B( 1-C , 2-C ) : 1.4706 B( 1-C , 4-C ) : 0.1058 +B( 1-C , 5-H ) : 0.9768 B( 2-C , 3-C ) : 1.3953 B( 2-C , 6-H ) : 0.9768 +B( 2-C , 18-C ) : 0.1058 B( 3-C , 4-C ) : 1.4043 B( 3-C , 8-C ) : 1.0478 +B( 4-C , 7-H ) : 0.9785 B( 4-C , 18-C ) : 1.4598 B( 8-C , 9-C ) : 1.9510 +B( 8-C , 11-H ) : 0.9759 B( 9-C , 10-H ) : 0.9813 B( 9-C , 12-H ) : 0.9840 +B( 13-C , 14-H ) : 0.9759 B( 13-C , 15-C ) : 1.9510 B( 15-C , 16-H ) : 0.9813 +B( 15-C , 17-H ) : 0.9840 B( 18-C , 19-H ) : 0.9785 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.04093 -11.04087 -11.03239 -11.03238 -11.02913 -11.02877 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 48.0 51.8 0.0 0.0 0.0 0.0 + 1 C s 0.0 0.0 0.0 0.0 48.8 50.4 + 2 C s 0.0 0.0 0.0 0.0 49.8 49.5 + 3 C s 51.8 48.1 0.0 0.0 0.0 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.6 0.0 + 8 C s 0.0 0.0 99.7 0.1 0.0 0.0 + 9 C s 0.0 0.0 0.1 0.0 0.0 0.0 +13 C s 0.0 0.0 0.1 99.7 0.0 0.0 +15 C s 0.0 0.0 0.0 0.1 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.6 0.0 + + 6 7 8 9 10 11 + -11.02841 -11.02807 -11.01795 -11.01795 -1.10664 -1.03169 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 0 C py 0.0 0.0 0.0 0.0 0.9 0.5 + 1 C s 0.6 0.0 0.0 0.0 12.0 1.9 + 1 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.5 1.1 + 2 C s 0.6 0.0 0.0 0.0 12.0 1.9 + 2 C px 0.0 0.0 0.0 0.0 1.4 0.3 + 2 C py 0.0 0.0 0.0 0.0 0.1 1.5 + 3 C s 0.0 0.0 0.0 0.0 14.3 11.7 + 3 C py 0.0 0.0 0.0 0.0 0.8 0.5 + 4 C s 49.1 50.2 0.0 0.0 12.0 1.8 + 4 C px 0.0 0.0 0.0 0.0 1.1 0.8 + 4 C py 0.0 0.0 0.0 0.0 0.4 1.0 + 5 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 C s 0.0 0.0 0.1 0.0 3.0 14.8 + 8 C px 0.0 0.0 0.0 0.0 0.0 0.4 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.1 + 9 C s 0.0 0.0 85.2 14.5 0.8 8.0 + 9 C px 0.0 0.0 0.0 0.0 0.1 1.1 + 9 C py 0.0 0.0 0.0 0.0 0.1 0.6 +10 H s 0.0 0.0 0.0 0.0 0.1 1.3 +11 H s 0.0 0.0 0.0 0.0 0.4 2.3 +12 H s 0.0 0.0 0.0 0.0 0.1 1.1 +13 C s 0.0 0.0 0.0 0.1 3.0 14.8 +13 C px 0.0 0.0 0.0 0.0 0.1 0.5 +13 C py 0.0 0.0 0.0 0.0 0.4 0.0 +14 H s 0.0 0.0 0.0 0.0 0.4 2.3 +15 C s 0.0 0.0 14.5 85.2 0.8 8.0 +15 C px 0.0 0.0 0.0 0.0 0.1 0.6 +15 C py 0.0 0.0 0.0 0.0 0.2 1.0 +16 H s 0.0 0.0 0.0 0.0 0.1 1.3 +17 H s 0.0 0.0 0.0 0.0 0.1 1.1 +18 C s 49.6 49.7 0.0 0.0 12.0 1.8 +18 C px 0.0 0.0 0.0 0.0 1.4 0.3 +18 C py 0.0 0.0 0.0 0.0 0.1 1.4 +19 H s 0.0 0.0 0.0 0.0 1.3 0.4 + + 12 13 14 15 16 17 + -0.98866 -0.96027 -0.92354 -0.79905 -0.78328 -0.72250 + 2.00000 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0.0 +14 H s 6.0 11.6 0.0 2.7 1.9 1.6 +15 C s 0.7 0.0 11.0 0.4 11.9 4.0 +15 C pz 0.1 0.0 0.1 0.0 0.1 0.0 +15 C px 1.8 0.2 3.1 1.2 3.2 0.0 +15 C py 0.1 0.7 0.3 4.0 1.1 0.2 +16 H s 2.6 0.4 10.5 1.2 11.3 1.8 +17 H s 0.0 0.4 4.0 5.8 5.5 2.2 +18 C s 0.7 0.9 0.0 4.2 0.0 13.6 +18 C pz 0.0 0.0 0.0 0.1 0.0 0.0 +18 C px 1.1 0.0 0.1 5.7 0.0 1.0 +18 C py 0.5 2.7 0.6 1.5 0.0 0.5 +19 H s 0.0 1.7 0.4 14.1 0.0 10.2 + + 48 49 50 51 52 53 + 0.73292 0.76378 0.82634 0.87010 0.88005 0.90819 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 8.3 0.0 6.4 0.1 0.0 1.3 + 0 C pz 0.0 0.1 0.1 0.4 0.0 0.0 + 0 C px 0.2 4.3 0.2 12.4 1.0 0.2 + 0 C py 0.0 0.1 10.5 1.5 0.0 0.0 + 1 C s 4.5 9.6 0.1 5.4 0.6 6.9 + 1 C pz 0.0 0.0 0.2 0.0 0.4 0.0 + 1 C px 0.1 0.0 4.7 2.4 9.3 0.7 + 1 C py 2.6 0.0 0.2 2.1 1.4 15.7 + 2 C s 4.5 9.6 0.1 5.4 0.6 6.9 + 2 C pz 0.0 0.0 0.2 0.1 0.3 0.0 + 2 C px 0.5 0.0 4.8 1.2 10.7 0.1 + 2 C py 2.2 0.0 0.0 3.3 0.1 16.3 + 3 C s 8.3 0.0 6.4 0.1 0.0 1.3 + 3 C pz 0.0 0.2 0.0 0.4 0.0 0.0 + 3 C px 0.2 3.7 1.9 9.3 1.0 0.2 + 3 C py 0.0 0.6 8.9 4.6 0.0 0.0 + 4 C s 1.6 11.1 3.3 3.9 0.6 1.4 + 4 C pz 0.1 0.0 0.2 0.0 0.3 0.1 + 4 C px 2.3 0.3 5.5 0.0 5.5 5.1 + 4 C py 0.6 2.6 0.5 3.3 7.2 1.3 + 5 H s 5.6 3.5 1.9 0.6 8.5 0.0 + 6 H s 5.6 3.5 1.9 0.6 8.5 0.0 + 7 H s 0.0 1.6 0.0 2.9 5.6 2.1 + 8 C s 6.6 0.6 2.3 5.6 0.6 2.3 + 8 C px 0.9 0.0 1.2 1.1 1.5 1.3 + 8 C py 0.0 0.0 0.1 0.0 0.0 1.3 + 9 C s 5.3 2.8 0.4 0.5 1.2 0.0 + 9 C pz 0.0 0.0 0.1 0.0 0.0 0.1 + 9 C px 0.3 1.6 0.8 2.7 0.0 2.2 + 9 C py 0.0 3.6 4.1 3.7 3.4 1.3 +10 H s 3.7 1.8 0.8 0.0 1.7 2.0 +11 H s 5.4 0.0 2.5 0.1 0.2 3.7 +12 H s 1.9 6.1 3.9 1.3 0.8 0.9 +13 C s 6.6 0.6 2.3 5.6 0.6 2.3 +13 C px 0.8 0.0 1.3 1.0 1.4 1.9 +13 C py 0.0 0.0 0.0 0.1 0.1 0.6 +14 H s 5.4 0.0 2.5 0.1 0.2 3.7 +15 C s 5.3 2.8 0.4 0.5 1.2 0.0 +15 C px 0.3 0.5 2.1 1.1 0.2 3.0 +15 C py 0.0 4.7 2.9 5.2 3.2 0.5 +16 H s 3.7 1.8 0.8 0.0 1.7 2.0 +17 H s 1.9 6.1 3.9 1.2 0.8 0.9 +18 C s 1.6 11.1 3.3 3.9 0.6 1.4 +18 C pz 0.1 0.0 0.2 0.0 0.2 0.2 +18 C px 1.6 0.0 4.2 0.4 9.0 3.4 +18 C py 1.3 2.9 1.8 2.9 3.7 3.0 +19 H s 0.0 1.6 0.0 2.9 5.6 2.1 + + 54 55 56 57 58 59 + 0.94168 0.98548 1.01006 1.07440 1.14386 1.16671 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.4 0.2 0.8 0.1 0.6 1.6 + 0 C pz 0.0 0.1 0.0 0.2 0.5 0.0 + 0 C px 0.0 1.2 1.3 5.7 10.9 3.1 + 0 C py 0.1 8.6 0.0 0.5 2.7 9.5 + 1 C s 0.0 0.7 0.1 1.1 0.2 2.6 + 1 C pz 0.1 0.0 0.0 0.0 0.0 0.4 + 1 C px 4.4 0.5 1.1 1.0 1.2 9.8 + 1 C py 0.3 0.9 5.2 0.3 9.3 1.1 + 2 C s 0.0 0.7 0.1 1.1 0.2 2.6 + 2 C pz 0.2 0.0 0.0 0.0 0.0 0.4 + 2 C px 3.5 0.8 0.1 0.7 0.0 10.9 + 2 C py 1.2 0.5 6.1 0.7 10.4 0.0 + 3 C s 9.4 0.2 0.8 0.1 0.6 1.6 + 3 C pz 0.0 0.1 0.0 0.2 0.4 0.1 + 3 C px 0.0 3.4 1.3 4.4 13.2 0.7 + 3 C py 0.1 6.3 0.0 1.7 0.5 11.9 + 4 C s 0.7 0.7 1.5 1.0 0.8 1.9 + 4 C pz 0.1 0.1 0.0 0.0 0.2 0.2 + 4 C px 3.5 2.1 0.0 0.1 9.4 2.4 + 4 C py 6.3 0.0 8.6 0.6 2.3 6.2 + 5 H s 0.7 1.5 0.1 0.0 0.2 2.1 + 6 H s 0.7 1.5 0.1 0.0 0.2 2.1 + 7 H s 0.0 0.3 0.4 0.2 0.4 1.6 + 8 C s 0.1 0.0 4.7 3.1 1.0 0.0 + 8 C pz 0.1 0.2 0.1 0.3 0.2 0.0 + 8 C px 1.9 2.2 6.1 12.2 4.9 1.1 + 8 C py 6.0 10.6 4.2 4.6 0.0 3.6 + 9 C s 0.0 0.0 3.8 5.1 1.2 0.4 + 9 C pz 0.1 0.2 0.3 0.3 0.0 0.1 + 9 C px 1.4 3.2 9.4 9.9 1.3 1.9 + 9 C py 6.6 5.9 1.7 2.8 1.6 0.0 +10 H s 2.2 4.1 0.6 0.4 0.0 0.4 +11 H s 2.3 4.0 0.0 0.4 0.8 0.0 +12 H s 3.6 2.8 0.0 0.1 0.2 0.0 +13 C s 0.1 0.0 4.7 3.1 1.0 0.0 +13 C pz 0.1 0.1 0.2 0.4 0.2 0.0 +13 C px 4.0 5.5 3.3 7.6 4.6 0.2 +13 C py 4.0 7.5 7.0 9.1 0.4 4.4 +14 H s 2.3 4.0 0.0 0.4 0.8 0.0 +15 C s 0.0 0.0 3.8 5.1 1.2 0.4 +15 C pz 0.1 0.1 0.3 0.3 0.0 0.1 +15 C px 3.4 5.8 6.7 6.6 0.6 1.7 +15 C py 4.6 3.4 4.3 6.1 2.4 0.2 +16 H s 2.2 4.1 0.6 0.3 0.0 0.4 +17 H s 3.6 2.8 0.0 0.1 0.2 0.0 +18 C s 0.7 0.7 1.5 1.0 0.8 1.9 +18 C pz 0.1 0.1 0.0 0.0 0.3 0.1 +18 C px 1.2 1.8 0.5 0.0 6.4 4.8 +18 C py 8.6 0.3 8.1 0.7 5.2 3.9 +19 H s 0.0 0.3 0.4 0.2 0.4 1.6 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9972 6.0000 0.0028 3.9802 3.9802 -0.0000 + 1 C 6.0628 6.0000 -0.0628 3.9791 3.9791 -0.0000 + 2 C 6.0628 6.0000 -0.0628 3.9791 3.9791 -0.0000 + 3 C 5.9972 6.0000 0.0028 3.9802 3.9802 0.0000 + 4 C 6.0634 6.0000 -0.0634 3.9786 3.9786 0.0000 + 5 H 0.9368 1.0000 0.0632 0.9960 0.9960 -0.0000 + 6 H 0.9368 1.0000 0.0632 0.9960 0.9960 -0.0000 + 7 H 0.9386 1.0000 0.0614 0.9962 0.9962 -0.0000 + 8 C 6.0570 6.0000 -0.0570 3.9764 3.9764 -0.0000 + 9 C 6.1316 6.0000 -0.1316 3.9752 3.9752 -0.0000 + 10 H 0.9377 1.0000 0.0623 0.9961 0.9961 -0.0000 + 11 H 0.9392 1.0000 0.0608 0.9963 0.9963 -0.0000 + 12 H 0.9355 1.0000 0.0645 0.9958 0.9958 -0.0000 + 13 C 6.0570 6.0000 -0.0570 3.9764 3.9764 -0.0000 + 14 H 0.9392 1.0000 0.0608 0.9963 0.9963 -0.0000 + 15 C 6.1316 6.0000 -0.1316 3.9752 3.9752 -0.0000 + 16 H 0.9377 1.0000 0.0623 0.9961 0.9961 -0.0000 + 17 H 0.9355 1.0000 0.0645 0.9958 0.9958 0.0000 + 18 C 6.0634 6.0000 -0.0634 3.9786 3.9786 0.0000 + 19 H 0.9386 1.0000 0.0614 0.9962 0.9962 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3867 B( 0-C , 3-C ) : 0.1060 B( 0-C , 13-C ) : 1.0342 +B( 0-C , 18-C ) : 1.3956 B( 1-C , 2-C ) : 1.4619 B( 1-C , 4-C ) : 0.1056 +B( 1-C , 5-H ) : 0.9692 B( 2-C , 3-C ) : 1.3867 B( 2-C , 6-H ) : 0.9692 +B( 2-C , 18-C ) : 0.1056 B( 3-C , 4-C ) : 1.3956 B( 3-C , 8-C ) : 1.0342 +B( 4-C , 7-H ) : 0.9703 B( 4-C , 18-C ) : 1.4510 B( 8-C , 9-C ) : 1.9435 +B( 8-C , 11-H ) : 0.9679 B( 9-C , 10-H ) : 0.9740 B( 9-C , 12-H ) : 0.9759 +B( 13-C , 14-H ) : 0.9679 B( 13-C , 15-C ) : 1.9435 B( 15-C , 16-H ) : 0.9740 +B( 15-C , 17-H ) : 0.9759 B( 18-C , 19-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.480 sec +Sum of individual times .... 2.280 sec ( 91.9%) + +Fock matrix formation .... 2.270 sec ( 91.5%) +Diagonalization .... 0.001 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.008 sec ( 0.3%) +Initial guess .... 0.001 sec ( 0.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.777949787668 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + +Storing optimized geometry in dvb_scan.012.xyz ... done +Storing optimized geometry and energy in dvb_scan.xyzall ... done +Storing actual gbw-file in dvb_scan.012.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.134095, 0.018537 0.025151) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 1.47049 0.20331 0.27589 +Nuclear contribution : -1.45344 -0.20092 -0.27261 + ----------------------------------------- +Total Dipole Moment : 0.01704 0.00239 0.00329 + ----------------------------------------- +Magnitude (a.u.) : 0.01752 +Magnitude (Debye) : 0.04454 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.144610 0.023887 0.020501 +Rotational constants in MHz : 4335.302805 716.117201 614.596792 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000033 0.017523 0.000049 +x,y,z [Debye]: -0.000083 0.044540 0.000125 + + + **** RELAXED SURFACE SCAN DONE *** + + SUMMARY OF THE CALCULATED SURFACE + +---------------------------- +RELAXED SURFACE SCAN RESULTS +---------------------------- + +Column 1: NONAME + +The Calculated Surface using the 'Actual Energy' + 0.00000000 -379.77794933 + 32.72727273 -379.77695039 + 65.45454545 -379.77303728 + 98.18181818 -379.77147314 + 130.90909091 -379.77526836 + 163.63636364 -379.77776668 + 196.36363636 -379.77776649 + 229.09090909 -379.77526830 + 261.81818182 -379.77147316 + 294.54545455 -379.77303650 + 327.27272727 -379.77695012 + 360.00000000 -379.77794979 + +The Calculated Surface using the SCF energy + 0.00000000 -379.77794933 + 32.72727273 -379.77695039 + 65.45454545 -379.77303728 + 98.18181818 -379.77147314 + 130.90909091 -379.77526836 + 163.63636364 -379.77776668 + 196.36363636 -379.77776649 + 229.09090909 -379.77526830 + 261.81818182 -379.77147316 + 294.54545455 -379.77303650 + 327.27272727 -379.77695012 + 360.00000000 -379.77794979 + + +Timings for individual modules: + +Sum of individual times ... 978.964 sec (= 16.316 min) +GTO integral calculation ... 30.236 sec (= 0.504 min) 3.1 % +SCF iterations ... 709.391 sec (= 11.823 min) 72.5 % +SCF Gradient evaluation ... 231.256 sec (= 3.854 min) 23.6 % +Geometry relaxation ... 8.081 sec (= 0.135 min) 0.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 16 minutes 27 seconds 235 msec diff --git a/ORCA/ORCA4.2/dvb_scan_unrelaxed.inp b/ORCA/ORCA4.2/dvb_scan_unrelaxed.inp new file mode 100644 index 0000000..9235989 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_scan_unrelaxed.inp @@ -0,0 +1,87 @@ +! HF STO-3G + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 +end + +%paras + B1 = 1.39155762 + B2 = 1.38920112 + B3 = 1.36617670 + B4 = 1.39155762 + B5 = 1.09491754 + B6 = 1.09598547 + B7 = 1.09491754 + B8 = 1.48585283 + B9 = 1.34292581 + B10 = 1.10354826 + B11 = 1.09829801 + B12 = 1.07000000 + B13 = 1.48585283 + B14 = 1.09829801 + B15 = 1.34292581 + B16 = 1.10354826 + B17 = 1.07000000 + B18 = 1.38920112 + B19 = 1.09598547 + A1 = 120.26061806 + A2 = 119.60307576 + A3 = 120.13630618 + A4 = 119.89927090 + A5 = 119.94428410 + A6 = 119.89927090 + A7 = 119.97332138 + A8 = 123.60169362 + A9 = 119.56877435 + A10 = 115.51294680 + A11 = 122.34164357 + A12 = 119.89037245 + A13 = 115.51294680 + A14 = 123.60169362 + A15 = 119.56877435 + A16 = 122.34164357 + A17 = 120.26061806 + A18 = 119.94428410 + D1 = 0.00000000 + D2 = 0.00000000 + D3 = 180.00000000 + D4 = 180.00000000 + D5 = 180.00000000 + D6 = 180.00000000 + D7 = 0.0, 360.0, 12 + D8 = 0.00000000 + D9 = 0.00000000 + D10 = 180.00000000 + D11 = 180.00000000 + D12 = 180.00000000 + D13 = 0.00000000 + D14 = 0.00000000 + D15 = 180.00000000 + D16 = 0.00000000 + D17 = 180.00000000 +end + +*int 0 1 + C 0 0 0 0.0 0.0 0.0 + C 1 0 0 {B1} 0.0 0.0 + C 2 1 0 {B2} {A1} 0.0 + C 3 2 1 {B3} {A2} {D1} + C 4 3 2 {B4} {A3} {D2} + H 2 1 5 {B5} {A4} {D3} + H 3 2 1 {B6} {A5} {D4} + H 5 4 3 {B7} {A6} {D5} + C 4 3 2 {B8} {A7} {D6} + C 9 4 3 {B9} {A8} {D7} + H 10 9 4 {B10} {A9} {D8} + H 9 4 3 {B11} {A10} {D9} + H 10 9 4 {B12} {A11} {D10} + C 1 2 3 {B13} {A12} {D11} + H 14 1 2 {B14} {A13} {D12} + C 14 1 2 {B15} {A14} {D13} + H 16 14 1 {B16} {A15} {D14} + H 16 14 1 {B17} {A16} {D15} + C 5 4 3 {B18} {A17} {D16} + H 19 5 4 {B19} {A18} {D17} +* diff --git a/ORCA/ORCA4.2/dvb_scan_unrelaxed.out b/ORCA/ORCA4.2/dvb_scan_unrelaxed.out new file mode 100644 index 0000000..de9039c --- /dev/null +++ b/ORCA/ORCA4.2/dvb_scan_unrelaxed.out @@ -0,0 +1,4466 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_scan.inp +| 1> ! HF STO-3G +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> end +| 8> +| 9> %paras +| 10> B1 = 1.39155762 +| 11> B2 = 1.38920112 +| 12> B3 = 1.36617670 +| 13> B4 = 1.39155762 +| 14> B5 = 1.09491754 +| 15> B6 = 1.09598547 +| 16> B7 = 1.09491754 +| 17> B8 = 1.48585283 +| 18> B9 = 1.34292581 +| 19> B10 = 1.10354826 +| 20> B11 = 1.09829801 +| 21> B12 = 1.07000000 +| 22> B13 = 1.48585283 +| 23> B14 = 1.09829801 +| 24> B15 = 1.34292581 +| 25> B16 = 1.10354826 +| 26> B17 = 1.07000000 +| 27> B18 = 1.38920112 +| 28> B19 = 1.09598547 +| 29> A1 = 120.26061806 +| 30> A2 = 119.60307576 +| 31> A3 = 120.13630618 +| 32> A4 = 119.89927090 +| 33> A5 = 119.94428410 +| 34> A6 = 119.89927090 +| 35> A7 = 119.97332138 +| 36> A8 = 123.60169362 +| 37> A9 = 119.56877435 +| 38> A10 = 115.51294680 +| 39> A11 = 122.34164357 +| 40> A12 = 119.89037245 +| 41> A13 = 115.51294680 +| 42> A14 = 123.60169362 +| 43> A15 = 119.56877435 +| 44> A16 = 122.34164357 +| 45> A17 = 120.26061806 +| 46> A18 = 119.94428410 +| 47> D1 = 0.00000000 +| 48> D2 = 0.00000000 +| 49> D3 = 180.00000000 +| 50> D4 = 180.00000000 +| 51> D5 = 180.00000000 +| 52> D6 = 180.00000000 +| 53> D7 = 0.0, 360.0, 12 +| 54> D8 = 0.00000000 +| 55> D9 = 0.00000000 +| 56> D10 = 180.00000000 +| 57> D11 = 180.00000000 +| 58> D12 = 180.00000000 +| 59> D13 = 0.00000000 +| 60> D14 = 0.00000000 +| 61> D15 = 180.00000000 +| 62> D16 = 0.00000000 +| 63> D17 = 180.00000000 +| 64> end +| 65> +| 66> *int 0 1 +| 67> C 0 0 0 0.0 0.0 0.0 +| 68> C 1 0 0 {B1} 0.0 0.0 +| 69> C 2 1 0 {B2} {A1} 0.0 +| 70> C 3 2 1 {B3} {A2} {D1} +| 71> C 4 3 2 {B4} {A3} {D2} +| 72> H 2 1 5 {B5} {A4} {D3} +| 73> H 3 2 1 {B6} {A5} {D4} +| 74> H 5 4 3 {B7} {A6} {D5} +| 75> C 4 3 2 {B8} {A7} {D6} +| 76> C 9 4 3 {B9} {A8} {D7} +| 77> H 10 9 4 {B10} {A9} {D8} +| 78> H 9 4 3 {B11} {A10} {D9} +| 79> H 10 9 4 {B12} {A11} {D10} +| 80> C 1 2 3 {B13} {A12} {D11} +| 81> H 14 1 2 {B14} {A13} {D12} +| 82> C 14 1 2 {B15} {A14} {D13} +| 83> H 16 14 1 {B16} {A15} {D14} +| 84> H 16 14 1 {B17} {A16} {D15} +| 85> C 5 4 3 {B18} {A17} {D16} +| 86> H 19 5 4 {B19} {A18} {D17} +| 87> * +| 88> +| 89> ****END OF INPUT**** +================================================================================ + + ****************************** + * Parameter Scan Calculation * + ****************************** + +Trajectory settings: + -> SCF surface will be mapped + +There are 1 parameter(s) to be scanned + D7: range= 0.00000000 .. 360.00000000 steps= 12 +There will be 12 energy evaluations + + + ************************************************************* + TRAJECTORY STEP 1 + D7 : 0.00000000 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 3.486295 3.756559 0.000000 + H 4.091847 2.833995 0.000000 + H 3.241279 3.585803 0.000000 + H 3.998992 4.695730 0.000000 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 6.588142 7.098868 0.000000 + 10 H 1.0000 0 1.008 7.732471 5.355474 0.000000 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 7.557000 8.873643 0.000000 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 0.00000000 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 0.00000000 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13C basis set group => 1 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18C basis set group => 1 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... dvb_scan + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 465.0890182431 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.768e-03 +Time for diagonalization ... 0.145 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.145 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22385 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.1 sec + +Total number of grid points ... 22385 +Total number of batches ... 359 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1119 +Average number of shells per batch ... 26.70 (66.74%) +Average number of basis functions per batch ... 43.67 (72.78%) +Average number of large shells per batch ... 19.99 (74.88%) +Average number of large basis fcns per batch ... 33.55 (76.82%) +Maximum spatial batch extension ... 22.36, 20.06, 40.11 au +Average spatial batch extension ... 3.57, 3.54, 5.26 au + +Time for grid setup = 0.171 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.4 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -375.624413416815 Eh + Energy Change : -375.624413416815 Eh + MAX-DP : 0.185708197852 + RMS-DP : 0.005783651322 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -375.684642875978 Eh + Energy Change : -0.060229459163 Eh + MAX-DP : 0.133200907819 + RMS-DP : 0.004622704255 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -375.726868518013 Eh + Energy Change : -0.042225642035 Eh + MAX-DP : 0.284479407024 + RMS-DP : 0.010648069273 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.087516773964 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -375.761731104838 Eh + Energy Change : -0.034862586825 Eh + MAX-DP : 0.067422906433 + RMS-DP : 0.002043539245 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.031099886215 + DIIS coefficients: + 0.05282 0.94718 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -375.851364106237 Eh + Energy Change : -0.089633001399 Eh + MAX-DP : 0.008141454871 + RMS-DP : 0.000471235125 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + DIIS-Error : 0.006088107079 + DIIS coefficients: + -0.02116 -0.03737 1.05853 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -375.830358749979 Eh + Energy Change : 0.021005356258 Eh + MAX-DP : 0.005963988181 + RMS-DP : 0.000286541054 + Orbital gradient : 0.002422389221 + Orbital Rotation : 0.002422389221 + Actual Damping : 0.0000 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -375.825042566387 Eh + Energy Change : 0.005316183592 Eh + MAX-DP : 0.002485932225 + RMS-DP : 0.000116420259 + Orbital gradient : 0.000774427981 + Orbital Rotation : 0.001559220623 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -375.825056947223 Eh + Energy Change : -0.000014380836 Eh + MAX-DP : 0.001752340300 + RMS-DP : 0.000093466229 + Orbital gradient : 0.000278812580 + Orbital Rotation : 0.001135547161 + Actual Damping : 0.0000 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -375.825060099813 Eh + Energy Change : -0.000003152589 Eh + MAX-DP : 0.000272963081 + RMS-DP : 0.000012930341 + Orbital gradient : 0.000070740708 + Orbital Rotation : 0.000141709179 + Actual Damping : 0.0000 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -375.82506020 Eh -10226.71980 eV + +Components: +Nuclear Repulsion : 465.08901824 Eh 12655.71559 eV +Electronic Energy : -840.91407844 Eh -22882.43539 eV +One Electron Energy: -1427.57398394 Eh -38846.26301 eV +Two Electron Energy: 586.65990550 Eh 15963.82761 eV + +Virial components: +Potential Energy : -754.76590044 Eh -20538.22429 eV +Kinetic Energy : 378.94084024 Eh 10311.50449 eV +Virial Ratio : 1.99177766 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.9929e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.2984e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 5.7142e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 2.7706e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 6.1400e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -11.690543 -318.1158 + 1 2.0000 -11.061705 -301.0043 + 2 2.0000 -11.053736 -300.7874 + 3 2.0000 -11.051790 -300.7345 + 4 2.0000 -11.048825 -300.6538 + 5 2.0000 -11.042087 -300.4705 + 6 2.0000 -11.042062 -300.4698 + 7 2.0000 -11.040731 -300.4336 + 8 2.0000 -11.040423 -300.4252 + 9 2.0000 -11.029456 -300.1268 + 10 2.0000 -1.237778 -33.6817 + 11 2.0000 -1.122493 -30.5446 + 12 2.0000 -1.027626 -27.9631 + 13 2.0000 -0.976653 -26.5761 + 14 2.0000 -0.947280 -25.7768 + 15 2.0000 -0.815714 -22.1967 + 16 2.0000 -0.793365 -21.5886 + 17 2.0000 -0.730781 -19.8856 + 18 2.0000 -0.713717 -19.4212 + 19 2.0000 -0.668899 -18.2017 + 20 2.0000 -0.651748 -17.7350 + 21 2.0000 -0.608895 -16.5689 + 22 2.0000 -0.588385 -16.0108 + 23 2.0000 -0.573277 -15.5996 + 24 2.0000 -0.551151 -14.9976 + 25 2.0000 -0.534113 -14.5340 + 26 2.0000 -0.497202 -13.5295 + 27 2.0000 -0.489197 -13.3117 + 28 2.0000 -0.452311 -12.3080 + 29 2.0000 -0.437683 -11.9100 + 30 2.0000 -0.426546 -11.6069 + 31 2.0000 -0.362402 -9.8615 + 32 2.0000 -0.297283 -8.0895 + 33 2.0000 -0.263855 -7.1799 + 34 2.0000 -0.257373 -7.0035 + 35 0.0000 0.181246 4.9320 + 36 0.0000 0.256140 6.9699 + 37 0.0000 0.294733 8.0201 + 38 0.0000 0.395083 10.7508 + 39 0.0000 0.530159 14.4263 + 40 0.0000 0.532642 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1pz -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 + 8C 1px 0.582606 0.350577 0.361999 0.191294 0.217830 -0.105992 + 8C 1py 0.304326 0.360464 0.067877 -0.025517 0.209376 -0.138486 + 9C 1s 0.047922 0.013777 0.030976 0.014706 0.005631 0.802944 + 9C 2s -0.328091 -0.129603 -0.179492 -0.087303 -0.051308 6.452079 + 9C 1pz 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 9C 1px 0.342873 0.220665 0.202030 0.115217 0.108167 -2.150733 + 9C 1py -0.274283 -0.234306 -0.090063 -0.024120 -0.106639 -1.677191 + 10H 1s -0.174877 -0.219619 -0.059237 -0.035646 -0.112099 -0.323188 + 11H 1s -0.038688 0.002872 -0.045479 -0.022963 -0.003880 -7.105403 + 12H 1s 0.189240 0.116967 0.059657 0.011212 0.042022 0.257860 + 13C 1s 0.031078 0.020972 -0.060552 0.028265 -0.018173 0.000044 + 13C 2s -0.244704 -0.130446 0.475524 -0.226340 0.127009 -0.000462 + 13C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 13C 1px 0.128332 -0.600223 0.450029 -0.401411 0.138654 -0.000133 + 13C 1py 0.488999 -0.399635 -0.779071 0.330952 0.250780 -0.000290 + 14H 1s 0.138570 -0.359353 0.176846 -0.203601 0.041145 0.000076 + 15C 1s -0.036950 -0.002636 0.079034 -0.037728 -0.000813 0.000009 + 15C 2s 0.280073 0.010247 -0.608996 0.302797 0.016483 -0.000129 + 15C 1pz -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 + 15C 1px -0.470279 0.590903 0.310583 -0.083405 -0.165728 -0.000051 + 15C 1py 0.162539 0.279754 -0.709634 0.367387 0.000795 0.000157 + 16H 1s 0.254970 -0.455595 -0.034148 -0.020434 0.136635 0.000422 + 17H 1s -0.190299 0.402971 -0.101631 0.081056 -0.059670 0.000066 + 18C 1s -0.013803 -0.017676 0.046030 -0.030049 0.062729 -0.000198 + 18C 2s 0.088280 0.140180 -0.352182 0.244211 -0.488396 0.002715 + 18C 1pz -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 18C 1px 0.485923 0.272835 0.016046 0.186384 -0.637673 0.000653 + 18C 1py 0.049733 0.076674 -0.037132 -0.715536 -0.036743 0.001287 + 19H 1s 0.298955 0.164827 0.130790 0.044495 -0.242370 -0.000391 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.012118 + 1 C : -0.060315 + 2 C : -0.048187 + 3 C : -0.034468 + 4 C : -0.029532 + 5 H : 0.064432 + 6 H : 0.063948 + 7 H : 0.082173 + 8 C : 0.165715 + 9 C : -0.518011 + 10 H : 0.192879 + 11 H : -0.136653 + 12 H : 0.227627 + 13 C : -0.053945 + 14 H : 0.061057 + 15 C : -0.122146 + 16 H : 0.062547 + 17 H : 0.070100 + 18 C : -0.066729 + 19 H : 0.067391 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.110048 s : 3.110048 + pz : 0.959178 p : 2.877834 + px : 0.961821 + py : 0.956836 + 1 C s : 3.124290 s : 3.124290 + pz : 1.011402 p : 2.936025 + px : 0.953107 + py : 0.971516 + 2 C s : 3.126482 s : 3.126482 + pz : 0.962309 p : 2.921705 + px : 0.988737 + py : 0.970658 + 3 C s : 3.097007 s : 3.097007 + pz : 1.054483 p : 2.937461 + px : 0.959274 + py : 0.923704 + 4 C s : 3.136631 s : 3.136631 + pz : 0.942586 p : 2.892902 + px : 0.963052 + py : 0.987264 + 5 H s : 0.935568 s : 0.935568 + 6 H s : 0.936052 s : 0.936052 + 7 H s : 0.917827 s : 0.917827 + 8 C s : 3.391467 s : 3.391467 + pz : 0.469451 p : 2.442817 + px : 0.629047 + py : 1.344320 + 9 C s : 2.734017 s : 2.734017 + pz : 1.590914 p : 3.783995 + px : 1.006430 + py : 1.186651 + 10 H s : 0.807121 s : 0.807121 + 11 H s : 1.136653 s : 1.136653 + 12 H s : 0.772373 s : 0.772373 + 13 C s : 3.139690 s : 3.139690 + pz : 0.998724 p : 2.914255 + px : 0.971154 + py : 0.944377 + 14 H s : 0.938943 s : 0.938943 + 15 C s : 3.154759 s : 3.154759 + pz : 0.994296 p : 2.967387 + px : 0.990393 + py : 0.982698 + 16 H s : 0.937453 s : 0.937453 + 17 H s : 0.929900 s : 0.929900 + 18 C s : 3.119404 s : 3.119404 + pz : 1.016657 p : 2.947326 + px : 0.981535 + py : 0.949134 + 19 H s : 0.932609 s : 0.932609 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 1-C ) : 1.0076 B( 0-C , 2-C ) : -0.0591 B( 0-C , 4-C ) : -0.0638 +B( 0-C , 5-H ) : -0.0506 B( 0-C , 13-C ) : 0.8123 B( 0-C , 14-H ) : -0.0514 +B( 0-C , 15-C ) : -0.0528 B( 0-C , 18-C ) : 1.0247 B( 0-C , 19-H ) : -0.0519 +B( 1-C , 2-C ) : 1.0232 B( 1-C , 3-C ) : -0.0645 B( 1-C , 5-H ) : 0.7879 +B( 1-C , 6-H ) : -0.0500 B( 1-C , 13-C ) : -0.0552 B( 1-C , 18-C ) : -0.0640 +B( 2-C , 3-C ) : 1.0068 B( 2-C , 4-C ) : -0.0700 B( 2-C , 5-H ) : -0.0514 +B( 2-C , 6-H ) : 0.7872 B( 2-C , 8-C ) : -0.0554 B( 3-C , 4-C ) : 1.0143 +B( 3-C , 6-H ) : -0.0509 B( 3-C , 8-C ) : 0.8028 B( 3-C , 18-C ) : -0.0598 +B( 4-C , 7-H ) : 0.7826 B( 4-C , 8-C ) : -0.0593 B( 4-C , 18-C ) : 1.0216 +B( 4-C , 19-H ) : -0.0501 B( 8-C , 9-C ) : 0.3013 B( 8-C , 10-H ) : -0.0581 +B( 8-C , 11-H ) : 0.1920 B( 9-C , 10-H ) : 0.8052 B( 9-C , 11-H ) : -0.3196 +B( 9-C , 12-H ) : 0.8325 B( 10-H , 11-H ) : -0.1304 B( 11-H , 12-H ) : -0.0739 +B( 13-C , 14-H ) : 0.7794 B( 13-C , 15-C ) : 1.1849 B( 13-C , 16-H ) : -0.0512 +B( 13-C , 18-C ) : -0.0616 B( 14-H , 15-C ) : -0.0521 B( 15-C , 16-H ) : 0.7777 +B( 15-C , 17-H ) : 0.7911 B( 18-C , 19-H ) : 0.7875 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.025369 + 1 C : -0.036587 + 2 C : -0.015280 + 3 C : -0.031027 + 4 C : 0.005707 + 5 H : 0.034002 + 6 H : 0.033607 + 7 H : 0.046088 + 8 C : 0.061391 + 9 C : -0.674767 + 10 H : 0.149906 + 11 H : 0.217263 + 12 H : 0.176614 + 13 C : -0.023231 + 14 H : 0.029706 + 15 C : -0.065646 + 16 H : 0.034856 + 17 H : 0.037680 + 18 C : -0.040703 + 19 H : 0.035053 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.003229 s : 3.003229 + pz : 0.958134 p : 2.971403 + px : 1.010480 + py : 1.002788 + 1 C s : 3.009193 s : 3.009193 + pz : 1.011981 p : 3.027394 + px : 1.005388 + py : 1.010026 + 2 C s : 3.007405 s : 3.007405 + pz : 0.962979 p : 3.007875 + px : 1.019325 + py : 1.025571 + 3 C s : 2.995269 s : 2.995269 + pz : 1.049818 p : 3.035758 + px : 1.009294 + py : 0.976645 + 4 C s : 3.016201 s : 3.016201 + pz : 0.944297 p : 2.978092 + px : 1.011964 + py : 1.021831 + 5 H s : 0.965998 s : 0.965998 + 6 H s : 0.966393 s : 0.966393 + 7 H s : 0.953912 s : 0.953912 + 8 C s : 3.316346 s : 3.316346 + pz : 0.486658 p : 2.622263 + px : 0.747041 + py : 1.388564 + 9 C s : 2.708943 s : 2.708943 + pz : 1.576368 p : 3.965824 + px : 1.173687 + py : 1.215769 + 10 H s : 0.850094 s : 0.850094 + 11 H s : 0.782737 s : 0.782737 + 12 H s : 0.823386 s : 0.823386 + 13 C s : 3.023023 s : 3.023023 + pz : 0.998137 p : 3.000208 + px : 1.003230 + py : 0.998841 + 14 H s : 0.970294 s : 0.970294 + 15 C s : 3.022315 s : 3.022315 + pz : 0.995170 p : 3.043331 + px : 1.020238 + py : 1.027923 + 16 H s : 0.965144 s : 0.965144 + 17 H s : 0.962320 s : 0.962320 + 18 C s : 3.002529 s : 3.002529 + pz : 1.016458 p : 3.038175 + px : 1.012876 + py : 1.008841 + 19 H s : 0.964947 s : 0.964947 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 1.3914 B( 0-C , 3-C ) : 0.0953 B( 0-C , 13-C ) : 1.0503 +B( 0-C , 18-C ) : 1.4144 B( 1-C , 2-C ) : 1.4592 B( 1-C , 4-C ) : 0.1156 +B( 1-C , 5-H ) : 0.9726 B( 2-C , 3-C ) : 1.4034 B( 2-C , 6-H ) : 0.9708 +B( 2-C , 18-C ) : 0.1032 B( 3-C , 4-C ) : 1.3903 B( 3-C , 8-C ) : 1.0612 +B( 4-C , 7-H ) : 0.9777 B( 4-C , 18-C ) : 1.4516 B( 8-C , 9-C ) : 1.1546 +B( 8-C , 10-H ) : 0.0616 B( 8-C , 11-H ) : 0.2563 B( 9-C , 10-H ) : 0.8376 +B( 9-C , 11-H ) : 0.5958 B( 9-C , 12-H ) : 0.8895 B( 10-H , 11-H ) : 0.0656 +B( 13-C , 14-H ) : 0.9774 B( 13-C , 15-C ) : 1.9454 B( 15-C , 16-H ) : 0.9779 +B( 15-C , 17-H ) : 0.9859 B( 18-C , 19-H ) : 0.9771 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -11.69054 -11.06171 -11.05374 -11.05179 -11.04883 -11.04209 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 99.8 0.0 0.0 0.0 0.0 + 2 C s 0.0 0.0 0.0 99.3 0.5 0.0 + 3 C s 0.0 0.0 0.1 0.5 99.2 0.0 + 4 C s 0.0 0.0 99.8 0.0 0.1 0.0 + 8 C s 0.0 0.0 0.0 0.0 0.0 4.2 + 9 C s 95.8 0.0 0.0 0.0 0.0 0.0 +11 H s 4.1 0.0 0.0 0.0 0.0 0.0 +18 C s 0.0 0.0 0.0 0.0 0.0 95.6 + + 6 7 8 9 10 11 + -11.04206 -11.04073 -11.04042 -11.02946 -1.23778 -1.12249 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 0.0 17.6 + 0 C px 0.0 0.0 0.0 0.0 0.0 0.2 + 0 C py 0.0 0.0 0.0 0.0 0.0 0.7 + 1 C s 0.0 0.6 99.2 0.0 0.1 13.0 + 1 C px 0.0 0.0 0.0 0.0 0.0 0.8 + 1 C py 0.0 0.0 0.0 0.0 0.0 1.0 + 2 C s 0.0 0.0 0.0 0.0 0.7 11.1 + 2 C px 0.0 0.0 0.0 0.0 0.0 1.7 + 2 C py 0.0 0.0 0.0 0.0 0.2 0.0 + 3 C s 0.0 0.0 0.0 0.0 2.7 10.3 + 3 C px 0.0 0.0 0.0 0.0 0.5 0.4 + 3 C py 0.0 0.0 0.0 0.0 0.3 1.4 + 4 C s 0.0 0.0 0.0 0.0 0.3 10.8 + 4 C px 0.0 0.0 0.0 0.0 0.1 0.3 + 4 C py 0.0 0.0 0.0 0.0 0.0 1.4 + 5 H s 0.0 0.0 0.0 0.0 0.0 1.4 + 6 H s 0.0 0.0 0.0 0.0 0.2 1.0 + 7 H s 0.0 0.0 0.0 0.0 0.0 1.0 + 8 C s 95.6 0.0 0.0 0.0 14.9 0.0 + 8 C px 0.0 0.0 0.0 0.0 7.2 0.9 + 8 C py 0.0 0.0 0.0 0.0 0.5 0.4 + 9 C s 0.0 0.0 0.0 0.0 20.6 0.6 + 9 C px 0.1 0.0 0.0 0.0 12.6 0.2 + 9 C py 0.0 0.0 0.0 0.0 3.4 0.1 +10 H s 0.0 0.0 0.0 0.0 2.9 0.1 +11 H s 0.0 0.0 0.0 0.0 31.2 0.8 +12 H s 0.0 0.0 0.0 0.0 1.3 0.1 +13 C s 0.0 99.1 0.6 0.1 0.0 3.6 +13 C px 0.0 0.0 0.0 0.0 0.0 0.3 +13 C py 0.0 0.0 0.0 0.1 0.0 0.4 +14 H s 0.0 0.0 0.0 0.0 0.0 0.4 +15 C s 0.0 0.1 0.0 99.8 0.0 0.8 +15 C py 0.0 0.1 0.0 0.0 0.0 0.3 +16 H s 0.0 0.0 0.0 0.0 0.0 0.2 +18 C s 4.2 0.0 0.0 0.0 0.0 13.4 +18 C px 0.0 0.0 0.0 0.0 0.0 1.8 +19 H s 0.0 0.0 0.0 0.0 0.0 1.3 + + 12 13 14 15 16 17 + -1.02763 -0.97665 -0.94728 -0.81571 -0.79337 -0.73078 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 11.2 0.5 6.6 5.7 1.6 0.4 + 0 C px 0.4 4.1 1.4 4.9 7.9 0.6 + 0 C py 1.7 2.9 2.0 0.6 3.2 6.3 + 1 C s 0.4 11.8 9.9 4.8 4.8 0.0 + 1 C px 2.0 1.2 0.6 2.1 4.2 1.7 + 1 C py 1.4 0.7 0.0 0.0 4.4 0.0 + 2 C s 6.2 17.4 0.0 0.0 10.7 0.6 + 2 C px 0.3 0.1 0.0 0.0 2.1 0.3 + 2 C py 1.4 0.5 5.0 7.3 0.5 0.8 + 3 C s 13.1 0.5 11.4 5.4 1.4 0.2 + 3 C px 0.0 4.5 0.2 4.3 4.9 2.9 + 3 C py 0.4 1.6 0.4 0.6 6.8 0.5 + 4 C s 5.0 13.5 4.8 6.3 2.5 3.9 + 4 C px 1.5 1.4 1.8 2.8 3.4 0.0 + 4 C py 0.0 1.2 0.7 0.2 3.7 1.7 + 5 H s 0.3 2.7 1.4 3.0 2.8 0.1 + 6 H s 0.9 3.7 0.0 0.0 7.6 0.9 + 7 H s 0.7 2.6 1.2 2.6 1.6 3.4 + 8 C s 0.4 0.0 1.3 2.9 3.0 2.8 + 8 C px 1.2 0.0 1.6 1.5 1.0 0.1 + 8 C py 0.9 0.2 1.3 2.5 0.1 1.0 + 9 C s 0.6 0.1 0.5 1.5 0.2 4.6 + 9 C px 0.1 0.0 0.0 0.3 0.7 7.3 + 9 C py 0.0 0.0 0.0 0.0 0.3 0.7 +10 H s 0.1 0.0 0.1 0.5 1.0 3.7 +11 H s 0.5 0.1 0.4 0.5 0.1 0.3 +12 H s 0.1 0.0 0.1 0.8 0.1 5.3 +13 C s 22.0 0.5 8.8 3.2 0.1 9.3 +13 C px 0.9 0.2 0.0 0.3 1.3 2.0 +13 C py 0.0 0.7 5.6 7.3 0.5 1.3 +14 H s 3.3 0.0 1.7 1.9 0.7 7.0 +15 C s 12.9 1.6 18.6 7.7 0.8 7.0 +15 C px 0.3 0.0 0.5 0.2 0.4 1.8 +15 C py 2.1 0.1 0.7 0.9 0.2 5.6 +16 H s 2.2 0.5 2.9 3.6 0.0 5.8 +17 H s 1.9 0.3 4.1 3.6 0.7 5.8 +18 C s 0.5 20.1 1.6 0.2 7.9 1.9 +18 C px 0.0 0.2 0.1 0.1 1.6 0.1 +18 C py 2.8 0.7 2.3 9.5 0.1 2.0 +19 H s 0.2 3.9 0.2 0.0 5.2 0.3 + + 18 19 20 21 22 23 + -0.71372 -0.66890 -0.65175 -0.60889 -0.58838 -0.57328 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 1.1 0.3 0.7 0.0 3.3 0.6 + 0 C px 0.4 0.6 0.5 0.5 2.6 11.8 + 0 C py 1.6 0.7 1.7 4.7 0.1 0.4 + 1 C s 1.6 0.1 0.5 1.2 2.1 0.1 + 1 C px 5.5 0.4 2.4 1.5 0.0 12.0 + 1 C py 1.4 6.3 1.5 0.1 3.6 0.6 + 2 C s 0.3 0.0 0.0 0.8 2.0 0.0 + 2 C px 3.7 6.2 1.8 0.0 9.5 1.6 + 2 C py 3.3 0.3 3.2 5.2 1.8 1.1 + 3 C s 1.0 0.7 0.1 0.1 1.8 0.5 + 3 C px 1.0 2.9 0.0 1.8 2.0 10.4 + 3 C py 4.0 6.9 1.0 6.6 0.3 1.9 + 4 C s 0.6 0.2 0.7 0.0 1.8 0.0 + 4 C px 5.6 0.7 0.3 3.0 0.0 12.7 + 4 C py 1.3 2.4 0.0 2.0 7.7 0.3 + 5 H s 4.1 3.8 0.0 0.5 5.1 4.3 + 6 H s 1.8 2.7 1.7 0.0 10.4 1.1 + 7 H s 3.0 0.7 0.6 0.0 7.2 2.9 + 8 C s 2.5 2.4 9.0 0.0 0.0 1.9 + 8 C px 0.0 4.6 0.2 2.4 0.3 1.1 + 8 C py 0.4 1.1 3.6 2.3 2.4 0.9 + 9 C s 7.7 2.5 0.3 0.0 0.1 0.0 + 9 C px 13.7 11.8 1.7 3.9 2.4 0.9 + 9 C py 2.5 3.2 35.4 9.7 1.5 0.4 +10 H s 4.5 2.4 11.1 6.3 1.4 0.0 +11 H s 0.3 0.1 0.2 0.0 0.0 0.2 +12 H s 10.9 7.3 8.7 1.1 0.0 0.5 +13 C s 0.8 1.7 0.1 0.1 0.2 0.0 +13 C px 0.4 2.8 4.0 11.3 0.7 0.1 +13 C py 0.1 1.2 0.4 0.0 3.7 4.4 +14 H s 1.1 3.0 2.2 4.4 0.9 0.0 +15 C s 0.9 0.3 0.0 0.1 0.3 0.0 +15 C px 0.1 4.4 1.9 4.9 1.2 12.6 +15 C py 0.7 0.5 0.5 10.0 2.7 0.0 +16 H s 0.3 3.7 0.7 1.3 0.8 8.6 +17 H s 0.9 0.0 0.8 8.5 1.1 1.8 +18 C s 0.8 1.0 0.3 0.0 1.8 0.0 +18 C px 4.6 5.4 0.5 0.0 5.5 0.8 +18 C py 2.0 0.5 0.6 5.4 4.1 3.0 +19 H s 3.4 4.2 0.8 0.0 7.6 0.5 + + 24 25 26 27 28 29 + -0.55115 -0.53411 -0.49720 -0.48920 -0.45231 -0.43768 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.2 0.1 0.0 0.3 0.0 0.1 + 0 C pz 0.0 0.0 15.8 0.0 0.0 0.0 + 0 C px 0.2 0.0 0.0 0.0 2.1 12.1 + 0 C py 4.0 1.7 0.0 1.4 12.5 4.0 + 1 C s 0.1 0.0 0.0 0.0 0.0 0.0 + 1 C pz 0.0 0.0 13.0 0.0 0.0 0.0 + 1 C px 2.1 0.2 0.0 0.0 1.8 11.8 + 1 C py 2.2 16.6 0.0 3.8 6.0 0.4 + 2 C s 0.2 0.1 0.0 0.0 0.0 0.0 + 2 C pz 0.0 0.0 14.1 0.0 0.0 0.0 + 2 C px 10.8 2.6 0.0 2.5 0.9 6.0 + 2 C py 1.2 9.1 0.0 0.6 6.6 1.2 + 3 C s 0.0 0.1 0.0 0.3 0.0 0.0 + 3 C pz 0.0 0.0 17.7 0.0 0.0 0.0 + 3 C px 0.5 0.5 0.0 6.3 3.0 4.0 + 3 C py 4.7 3.3 0.0 1.1 3.5 0.0 + 4 C s 0.0 0.4 0.0 0.0 0.0 0.0 + 4 C pz 0.0 0.0 12.9 0.0 0.0 0.0 + 4 C px 1.6 0.2 0.0 8.1 1.4 5.3 + 4 C py 12.4 4.1 0.0 0.3 9.9 1.6 + 5 H s 2.0 7.1 0.0 0.5 8.5 0.4 + 6 H s 5.6 1.0 0.0 2.2 1.5 6.0 + 7 H s 8.6 0.7 0.0 0.7 10.1 0.0 + 8 C s 1.6 0.6 0.0 1.6 1.7 0.5 + 8 C pz 0.0 0.0 4.3 0.0 0.0 0.0 + 8 C px 1.0 1.4 0.0 1.2 1.3 0.3 + 8 C py 0.1 0.2 0.0 1.3 0.0 1.1 + 9 C pz 0.0 0.0 4.6 0.0 0.0 0.0 + 9 C px 0.1 0.7 0.0 1.1 0.1 0.6 + 9 C py 0.0 1.3 0.0 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0.0 0.0 0.0 1.8 0.0 + 3 C s 0.0 0.0 0.0 0.0 0.5 0.0 + 3 C pz 3.2 12.4 0.1 19.0 0.0 14.4 + 3 C px 0.0 0.0 0.0 0.0 0.2 0.0 + 3 C py 0.0 0.0 0.0 0.0 3.5 0.0 + 4 C s 0.0 0.0 0.0 0.0 0.1 0.0 + 4 C pz 0.0 5.8 23.2 5.4 0.0 9.3 + 4 C px 0.0 0.0 0.0 0.0 0.3 0.0 + 5 H s 0.0 0.0 0.0 0.0 0.3 0.0 + 7 H s 0.0 0.0 0.0 0.0 0.2 0.0 + 8 C s 0.0 0.0 0.0 0.0 18.9 0.0 + 8 C pz 18.6 1.3 0.0 0.1 0.0 17.6 + 8 C px 0.0 0.0 0.0 0.0 10.1 0.0 + 8 C py 0.0 0.0 0.0 0.0 49.1 0.0 + 9 C pz 52.6 16.5 0.1 5.0 0.0 7.7 + 9 C px 0.0 0.0 0.0 0.0 0.4 0.0 + 9 C py 0.0 0.0 0.0 0.0 1.7 0.0 +10 H s 0.0 0.0 0.0 0.0 6.7 0.0 +11 H s 0.0 0.0 0.0 0.0 0.2 0.0 +12 H s 0.0 0.0 0.0 0.0 4.6 0.0 +13 C pz 5.9 28.1 0.6 12.0 0.0 4.3 +15 C pz 2.8 21.7 0.9 23.3 0.0 13.1 +18 C pz 3.9 0.0 28.7 5.0 0.0 3.8 + + 36 37 38 39 40 41 + 0.25614 0.29473 0.39508 0.53016 0.53264 0.55260 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 0.3 1.4 + 0 C pz 0.0 0.5 16.5 17.1 0.0 0.0 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0.0 0.0 0.0 0.0 5.3 0.0 +12 H s 0.0 0.0 0.0 0.0 4.1 8.5 +13 C s 0.0 0.0 0.0 0.0 0.4 1.0 +13 C pz 0.1 23.3 18.4 4.0 0.0 0.0 +13 C px 0.0 0.0 0.0 0.0 0.0 2.0 +13 C py 0.0 0.0 0.0 0.0 0.4 1.4 +14 H s 0.0 0.0 0.0 0.0 0.1 0.2 +15 C s 0.0 0.0 0.0 0.0 0.0 1.1 +15 C pz 0.1 25.2 10.6 1.3 0.0 0.0 +15 C py 0.0 0.0 0.0 0.0 0.0 0.2 +17 H s 0.0 0.0 0.0 0.0 0.1 2.0 +18 C s 0.0 0.0 0.0 0.0 0.6 2.4 +18 C pz 22.7 6.2 3.0 13.5 0.0 0.0 +18 C px 0.0 0.0 0.0 0.0 0.0 3.4 +18 C py 0.0 0.0 0.0 0.0 0.0 0.2 +19 H s 0.0 0.0 0.0 0.0 0.5 8.5 + + 42 43 44 45 46 47 + 0.57414 0.60365 0.63121 0.66026 0.68111 0.69395 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.8 1.3 2.1 1.0 1.1 6.2 + 0 C px 3.3 2.5 0.6 0.0 0.0 0.6 + 0 C py 0.0 7.2 0.1 3.5 2.4 1.4 + 1 C s 1.0 1.6 3.7 5.5 0.8 1.0 + 1 C px 4.7 0.0 0.1 0.4 0.3 4.2 + 1 C py 2.9 5.3 0.6 0.1 1.5 0.0 + 2 C s 0.2 0.0 2.4 1.4 1.0 0.5 + 2 C px 4.4 0.0 4.4 1.3 1.0 1.8 + 2 C py 0.1 2.0 0.5 1.8 3.7 0.1 + 3 C s 0.0 1.9 0.5 0.0 9.8 0.6 + 3 C px 2.3 0.2 0.9 0.7 0.9 1.8 + 3 C py 0.2 8.8 0.1 0.0 0.0 0.6 + 4 C s 0.0 2.0 0.5 0.0 21.3 0.0 + 4 C px 2.6 0.0 1.6 0.8 0.1 0.4 + 4 C py 0.3 2.9 0.2 0.2 6.6 0.1 + 5 H s 7.6 7.3 1.6 1.1 0.6 0.5 + 6 H s 5.7 0.0 7.0 0.1 2.4 5.1 + 7 H s 2.0 0.5 0.3 0.7 21.1 0.2 + 8 C s 0.3 12.1 1.9 0.3 4.0 2.1 + 8 C px 2.2 2.1 4.5 0.2 2.9 0.2 + 8 C py 0.1 4.3 0.1 0.5 0.0 2.0 + 9 C s 0.3 1.8 4.2 0.0 3.6 9.1 + 9 C px 1.3 1.8 8.8 0.0 0.4 10.1 + 9 C py 0.4 0.7 1.0 0.2 2.0 0.7 +10 H s 0.0 0.1 2.2 0.2 0.0 10.4 +11 H s 0.1 1.0 0.0 0.1 1.0 0.5 +12 H s 2.6 1.5 14.5 0.2 4.8 16.6 +13 C s 0.9 4.7 0.6 11.9 0.8 1.2 +13 C px 7.8 4.1 1.4 5.8 0.3 0.1 +13 C py 0.3 4.1 0.4 3.3 1.1 1.8 +14 H s 11.7 0.1 3.0 18.7 0.0 0.2 +15 C s 1.4 3.1 4.2 9.6 0.2 0.8 +15 C px 9.5 0.7 5.7 0.1 0.5 2.5 +15 C py 0.1 0.9 0.0 5.4 0.7 0.1 +16 H s 12.2 0.0 11.1 3.3 0.2 4.0 +17 H s 1.2 6.5 0.0 12.2 1.8 0.3 +18 C s 0.0 0.1 2.5 2.5 0.7 1.8 +18 C px 4.3 2.1 1.5 1.4 0.3 3.8 +18 C py 1.0 3.2 0.0 0.6 0.2 0.2 +19 H s 3.9 1.4 5.3 4.8 0.0 6.4 + + 48 49 50 51 52 53 + 0.71417 0.76665 0.80393 0.84781 0.86257 0.90999 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 9.6 0.0 8.6 0.4 0.0 6.3 + 0 C px 0.6 4.3 2.7 0.7 4.7 3.0 + 0 C py 0.1 0.0 4.7 0.8 3.0 1.0 + 1 C s 4.7 12.9 0.9 3.9 0.0 3.8 + 1 C px 0.1 0.3 6.9 0.0 7.3 3.6 + 1 C py 2.0 0.1 0.3 16.6 0.4 0.4 + 2 C s 0.2 9.7 8.4 6.4 4.2 0.3 + 2 C px 1.2 0.0 2.6 2.5 7.4 0.5 + 2 C py 0.0 0.2 2.3 4.6 0.2 10.5 + 3 C s 0.0 1.5 15.2 0.0 0.9 5.7 + 3 C px 0.1 1.5 0.1 5.1 2.2 5.9 + 3 C py 0.0 0.2 4.5 1.2 0.2 0.1 + 4 C s 2.2 4.8 1.7 0.0 0.4 8.1 + 4 C px 3.5 2.5 2.3 8.5 1.2 2.3 + 4 C py 0.2 2.7 1.1 1.7 10.7 4.9 + 5 H s 6.6 7.2 0.0 2.6 2.5 3.9 + 6 H s 1.6 4.0 0.1 0.0 9.8 0.1 + 7 H s 4.6 0.5 0.4 4.6 4.1 0.1 + 8 C s 0.1 1.4 1.6 0.1 0.0 1.2 + 8 C px 0.4 2.1 6.4 2.4 0.0 0.0 + 8 C py 0.0 0.7 1.6 3.5 0.0 2.4 + 9 C s 1.0 1.3 1.0 0.1 0.3 0.0 + 9 C px 0.1 0.0 3.2 1.2 0.5 0.1 + 9 C py 0.1 0.0 3.9 1.8 0.1 0.3 +10 H s 0.6 1.6 2.3 1.7 1.7 0.0 +11 H s 0.2 0.7 0.4 0.0 0.1 0.0 +12 H s 1.1 0.3 1.8 0.4 0.1 0.2 +13 C s 9.6 0.8 1.4 5.1 1.6 3.1 +13 C px 0.5 0.1 0.0 2.0 2.4 1.1 +13 C py 0.0 0.1 0.1 1.0 2.6 0.2 +14 H s 5.6 0.0 0.3 4.4 0.5 0.0 +15 C s 12.1 4.0 0.6 1.2 1.8 0.1 +15 C px 0.0 0.2 1.7 5.6 0.9 0.1 +15 C py 0.5 5.5 0.0 0.0 9.8 4.8 +16 H s 4.9 3.7 0.3 1.3 2.0 0.3 +17 H s 7.0 6.6 1.2 2.1 3.5 1.3 +18 C s 12.3 11.8 0.1 1.9 6.4 0.1 +18 C px 0.3 0.1 3.9 1.5 5.7 0.9 +18 C py 0.7 2.2 3.7 0.3 0.1 22.9 +19 H s 5.4 4.3 1.8 2.9 0.6 0.3 + + 54 55 56 57 58 59 + 0.92833 0.96126 1.01109 1.12899 1.16025 3.89037 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.1 0.9 0.0 0.2 2.4 0.0 + 0 C px 1.5 1.8 5.0 13.7 3.5 0.0 + 0 C py 0.4 8.4 0.0 7.3 8.3 0.0 + 1 C s 0.1 1.1 2.9 0.1 2.4 0.0 + 1 C px 6.7 1.3 0.3 9.6 3.5 0.0 + 1 C py 5.9 0.0 0.8 3.2 7.5 0.0 + 2 C s 2.0 0.1 1.2 0.0 3.7 0.0 + 2 C px 1.3 5.0 0.0 0.0 11.5 0.0 + 2 C py 3.4 0.3 7.5 10.9 0.3 0.0 + 3 C s 6.3 0.0 0.1 0.0 2.6 0.0 + 3 C px 0.8 5.5 8.7 10.1 1.1 0.0 + 3 C py 2.4 5.8 6.5 2.8 11.7 0.0 + 4 C s 2.6 0.0 1.3 0.1 2.3 0.0 + 4 C px 3.1 3.9 4.2 9.5 1.2 0.0 + 4 C py 2.1 0.0 2.3 1.0 8.3 0.0 + 5 H s 0.9 1.5 0.0 0.0 2.4 0.0 + 6 H s 0.2 2.4 0.1 0.0 2.1 0.0 + 7 H s 0.7 0.4 0.4 0.1 1.8 0.0 + 8 C s 0.2 0.3 0.2 0.2 0.4 0.0 + 8 C px 10.9 4.2 4.0 1.0 1.5 0.1 + 8 C py 2.8 4.3 0.1 0.0 1.4 0.0 + 9 C s 1.0 0.2 0.3 0.1 0.0 36.1 + 9 C px 2.5 1.2 0.8 0.2 0.3 7.9 + 9 C py 2.5 1.6 0.3 0.0 0.3 4.9 +10 H s 1.0 1.4 0.1 0.0 0.3 0.1 +11 H s 0.6 0.1 0.2 0.1 0.0 50.3 +12 H s 1.0 0.4 0.1 0.0 0.0 0.6 +13 C s 1.1 0.4 3.4 0.8 0.4 0.0 +13 C px 0.5 11.4 5.5 4.2 0.6 0.0 +13 C py 6.9 5.2 16.7 2.6 2.0 0.0 +14 H s 0.5 3.8 1.1 1.2 0.1 0.0 +15 C s 1.3 0.0 5.9 1.4 0.0 0.0 +15 C px 6.8 10.9 2.7 0.2 0.8 0.0 +15 C py 0.7 2.3 13.9 3.4 0.0 0.0 +16 H s 2.1 5.8 0.1 0.0 0.5 0.0 +17 H s 0.9 4.5 0.4 0.2 0.1 0.0 +18 C s 0.0 0.4 2.3 0.9 3.2 0.0 +18 C px 6.7 2.4 0.0 0.9 10.0 0.0 +18 C py 0.1 0.2 0.1 14.0 0.0 0.0 +19 H s 2.7 0.8 0.4 0.1 1.7 0.0 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9879 6.0000 0.0121 3.9827 3.9827 -0.0000 + 1 C 6.0603 6.0000 -0.0603 3.9772 3.9772 -0.0000 + 2 C 6.0482 6.0000 -0.0482 3.9792 3.9792 -0.0000 + 3 C 6.0345 6.0000 -0.0345 3.9802 3.9802 -0.0000 + 4 C 6.0295 6.0000 -0.0295 3.9718 3.9718 -0.0000 + 5 H 0.9356 1.0000 0.0644 0.9958 0.9958 0.0000 + 6 H 0.9361 1.0000 0.0639 0.9959 0.9959 0.0000 + 7 H 0.9178 1.0000 0.0822 0.9932 0.9932 0.0000 + 8 C 5.8343 6.0000 0.1657 2.5278 2.5278 -0.0000 + 9 C 6.5180 6.0000 -0.5180 3.4810 3.4810 -0.0000 + 10 H 0.8071 1.0000 0.1929 0.9628 0.9628 0.0000 + 11 H 1.1367 1.0000 -0.1367 0.9813 0.9813 0.0000 + 12 H 0.7724 1.0000 0.2276 0.9482 0.9482 0.0000 + 13 C 6.0539 6.0000 -0.0539 3.9726 3.9726 0.0000 + 14 H 0.9389 1.0000 0.0611 0.9963 0.9963 -0.0000 + 15 C 6.1221 6.0000 -0.1221 3.9710 3.9710 -0.0000 + 16 H 0.9375 1.0000 0.0625 0.9961 0.9961 0.0000 + 17 H 0.9299 1.0000 0.0701 0.9951 0.9951 -0.0000 + 18 C 6.0667 6.0000 -0.0667 3.9785 3.9785 0.0000 + 19 H 0.9326 1.0000 0.0674 0.9955 0.9955 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.3838 B( 0-C , 13-C ) : 1.0370 B( 0-C , 18-C ) : 1.4074 +B( 1-C , 2-C ) : 1.4509 B( 1-C , 4-C ) : 0.1154 B( 1-C , 5-H ) : 0.9654 +B( 2-C , 3-C ) : 1.3961 B( 2-C , 6-H ) : 0.9644 B( 2-C , 18-C ) : 0.1029 +B( 3-C , 4-C ) : 1.3842 B( 3-C , 8-C ) : 1.0482 B( 4-C , 7-H ) : 0.9677 +B( 4-C , 18-C ) : 1.4429 B( 8-C , 9-C ) : 0.9603 B( 8-C , 11-H ) : 0.3332 +B( 9-C , 10-H ) : 0.8457 B( 9-C , 11-H ) : 0.6665 B( 9-C , 12-H ) : 0.9526 +B( 13-C , 14-H ) : 0.9681 B( 13-C , 15-C ) : 1.9353 B( 15-C , 16-H ) : 0.9704 +B( 15-C , 17-H ) : 0.9763 B( 18-C , 19-H ) : 0.9686 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 6 sec + +Total time .... 6.243 sec +Sum of individual times .... 5.965 sec ( 95.5%) + +Fock matrix formation .... 5.548 sec ( 88.9%) +Diagonalization .... 0.003 sec ( 0.0%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.1%) +Initial guess .... 0.233 sec ( 3.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -375.825060199741 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.001.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.747488, 2.009123 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -3.18440 0.81216 -0.00000 +Nuclear contribution : 3.12131 -1.79414 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.06308 -0.98198 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.98400 +Magnitude (Debye) : 2.50114 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.138319 0.025058 0.021215 +Rotational constants in MHz : 4146.692775 751.230231 636.008563 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.874297 0.451520 -0.000000 +x,y,z [Debye]: -2.222286 1.147672 -0.000000 + + + + ************************************************************* + TRAJECTORY STEP 2 + D7 : 32.72727273 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 3.332351 3.845046 -0.604723 + H 3.802372 3.000386 -1.137121 + H 3.241279 3.585803 0.000000 + H 3.848287 4.782355 -0.592002 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 6.297232 7.266084 -1.142760 + 10 H 1.0000 0 1.008 7.185442 5.669908 -2.148848 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 7.272209 9.037342 -1.118721 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 32.72727273 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 32.72727273 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.832e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -378.5394021164 0.000000000000 0.33389681 0.01158712 0.3649486 0.7000 + 1 -378.6804882913 -0.141086174854 0.26398942 0.00931659 0.2594835 0.7000 + ***Turning on DIIS*** + 2 -378.7935529570 -0.113064665665 0.19511710 0.00699442 0.1868737 0.7000 + 3 -378.9053381141 -0.111785157178 0.14908708 0.00563221 0.1469592 0.7000 + 4 -378.9889647623 -0.083626648158 0.10935341 0.00444807 0.1120040 0.7000 + 5 -379.0414038056 -0.052439043277 0.27042177 0.01136442 0.0829721 0.0000 + 6 -379.1503698495 -0.108966043942 0.04261338 0.00170817 0.0251041 0.0000 + 7 -379.1479073246 0.002462524914 0.05624412 0.00206503 0.0207162 0.0000 + 8 -379.1483264948 -0.000419170196 0.05587700 0.00197070 0.0140856 0.0000 + 9 -379.1505347079 -0.002208213094 0.03495917 0.00126097 0.0074602 0.0000 + 10 -379.1519604282 -0.001425720332 0.01881016 0.00070759 0.0033972 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 11 -379.15326681 -0.0013063851 0.003250 0.003250 0.008363 0.000336 + *** Restarting incremental Fock matrix formation *** + 12 -379.15451488 -0.0012480669 0.000712 0.001663 0.001108 0.000082 + 13 -379.15452025 -0.0000053734 0.000336 0.002016 0.002334 0.000113 + 14 -379.15452339 -0.0000031397 0.000126 0.000435 0.001031 0.000036 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Total Energy : -379.15452391 Eh -10317.31912 eV + Last Energy change ... -5.1684e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.9627e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.154523910153 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.002.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.714209, 2.028252 -0.130727) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -2.64823 1.11139 0.75734 +Nuclear contribution : 2.87357 -1.65173 -0.97321 + ----------------------------------------- +Total Dipole Moment : 0.22533 -0.54034 -0.21587 + ----------------------------------------- +Magnitude (a.u.) : 0.62397 +Magnitude (Debye) : 1.58601 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.139230 0.024883 0.021289 +Rotational constants in MHz : 4173.997648 745.964639 638.231012 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.344105 0.479557 0.202385 +x,y,z [Debye]: 0.874646 1.218936 0.514422 + + + + ************************************************************* + TRAJECTORY STEP 3 + D7 : 65.45454545 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 2.919397 4.082413 -1.017450 + H 3.025853 3.446731 -1.913215 + H 3.241279 3.585803 0.000000 + H 3.444020 5.014729 -0.996047 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 5.516862 7.714642 -1.922702 + 10 H 1.0000 0 1.008 5.718033 6.513377 -3.615452 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 6.508255 9.476464 -1.882256 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 65.45454545 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 65.45454545 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.3503940688 0.000000000000 0.06307031 0.00327257 0.2414681 0.7000 + 1 -379.3916554120 -0.041261343273 0.06382824 0.00309092 0.1991053 0.7000 + ***Turning on DIIS*** + 2 -379.4272834919 -0.035628079828 0.05491289 0.00256851 0.1599717 0.7000 + 3 -379.4044293961 0.022854095708 0.05324828 0.00245523 0.1286312 0.7000 + 4 -379.4145849479 -0.010155551741 0.04908960 0.00231305 0.1004219 0.7000 + 5 -379.4454991164 -0.030914168518 0.13762950 0.00674830 0.0758254 0.0000 + 6 -379.5562378719 -0.110738755469 0.03091537 0.00165417 0.0197459 0.0000 + 7 -379.5604580014 -0.004220129557 0.03263461 0.00160238 0.0131024 0.0000 + 8 -379.5635459403 -0.003087938888 0.02344124 0.00115654 0.0072093 0.0000 + 9 -379.5663772228 -0.002831282515 0.01237116 0.00064657 0.0032433 0.0000 + 10 -379.5678071609 -0.001429938032 0.00678573 0.00038687 0.0015479 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 11 -379.56826840 -0.0004612425 0.002179 0.002179 0.004760 0.000255 + *** Restarting incremental Fock matrix formation *** + 12 -379.56823914 0.0000292648 0.000097 0.000199 0.000387 0.000020 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.56823943 Eh -10328.57689 eV + Last Energy change ... -2.8817e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 3.0299e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.568239426760 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.003.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.624938, 2.079565 -0.219950) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.56469 1.37121 1.02028 +Nuclear contribution : 2.20898 -1.26972 -1.63743 + ----------------------------------------- +Total Dipole Moment : 0.64429 0.10149 -0.61716 + ----------------------------------------- +Magnitude (a.u.) : 0.89794 +Magnitude (Debye) : 2.28238 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.142033 0.024489 0.021433 +Rotational constants in MHz : 4258.041991 734.170855 642.544806 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.436415 0.569078 -0.540360 +x,y,z [Debye]: 1.109279 1.446482 -1.373485 + + + + ************************************************************* + TRAJECTORY STEP 4 + D7 : 98.18181818 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 2.378543 4.393297 -1.107144 + H 2.008829 4.031318 -2.081876 + H 3.241279 3.585803 0.000000 + H 2.914543 5.319073 -1.083854 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 4.494794 8.302129 -2.092200 + 10 H 1.0000 0 1.008 3.796136 7.618087 -3.934175 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 5.507688 10.051592 -2.048188 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 98.18181818 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 98.18181818 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.3953658537 0.000000000000 0.07122639 0.00326305 0.2141630 0.7000 + 1 -379.4351908531 -0.039824999366 0.07629695 0.00320680 0.1839516 0.7000 + ***Turning on DIIS*** + 2 -379.4722584191 -0.037067566027 0.06914438 0.00276379 0.1544682 0.7000 + 3 -379.4810075341 -0.008749114956 0.07145950 0.00273895 0.1295676 0.7000 + 4 -379.5041987727 -0.023191238578 0.07177046 0.00271523 0.1052261 0.7000 + 5 -379.5390802419 -0.034881469229 0.20995140 0.00800119 0.0813859 0.0000 + 6 -379.6423271415 -0.103246899644 0.02991115 0.00168586 0.0224144 0.0000 + 7 -379.6432174456 -0.000890304094 0.02799096 0.00127382 0.0137502 0.0000 + 8 -379.6475265052 -0.004309059528 0.01327960 0.00072146 0.0063460 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 9 -379.64524879 0.0022777158 0.002852 0.002852 0.005607 0.000289 + *** Restarting incremental Fock matrix formation *** + 10 -379.64328529 0.0019634997 0.000992 0.002285 0.002713 0.000120 + 11 -379.64329757 -0.0000122809 0.000399 0.002410 0.002600 0.000153 + 12 -379.64330351 -0.0000059370 0.000106 0.000218 0.000612 0.000023 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.64330386 Eh -10330.61950 eV + Last Energy change ... -3.4940e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 1.6435e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.643303856895 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.004.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.508017, 2.146772 -0.239340) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.06062 0.99186 1.33061 +Nuclear contribution : 1.33855 -0.76940 -1.78178 + ----------------------------------------- +Total Dipole Moment : 0.27793 0.22245 -0.45118 + ----------------------------------------- +Magnitude (a.u.) : 0.57471 +Magnitude (Debye) : 1.46080 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146584 0.024198 0.021445 +Rotational constants in MHz : 4394.489982 725.440521 642.902543 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.355570 0.170662 -0.418015 +x,y,z [Debye]: 0.903788 0.433789 -1.062509 + + + + ************************************************************* + TRAJECTORY STEP 5 + D7 : 130.90909091 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 1.881505 4.678996 -0.845328 + H 1.074198 4.568546 -1.589556 + H 3.241279 3.585803 0.000000 + H 2.427961 5.598762 -0.827546 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 3.555529 8.842020 -1.597439 + 10 H 1.0000 0 1.008 2.029940 8.633300 -3.003826 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 4.588181 10.580126 -1.563835 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 130.90909091 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 130.90909091 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5356134341 0.000000000000 0.07620421 0.00303530 0.1978079 0.7000 + 1 -379.5711059728 -0.035492538620 0.07748046 0.00288732 0.1699324 0.7000 + ***Turning on DIIS*** + 2 -379.6030263009 -0.031920328155 0.06662089 0.00239217 0.1420215 0.7000 + 3 -379.6481629405 -0.045136639567 0.06567230 0.00224380 0.1180535 0.7000 + 4 -379.6775998391 -0.029436898623 0.20806134 0.00689793 0.0941579 0.0000 + 5 -379.7294899778 -0.051890138680 0.03047589 0.00119743 0.0170429 0.0000 + 6 -379.7267945433 0.002695434512 0.02092903 0.00071676 0.0082319 0.0000 + 7 -379.7284887302 -0.001694186942 0.01206330 0.00040181 0.0038083 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -379.72642314 0.0020655923 0.001083 0.001083 0.004214 0.000145 + *** Restarting incremental Fock matrix formation *** + 9 -379.72490475 0.0015183861 0.000424 0.000972 0.000977 0.000051 + 10 -379.72490704 -0.0000022919 0.000159 0.000922 0.000936 0.000060 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.72490801 Eh -10332.84006 eV + Last Energy change ... -9.6783e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 2.7848e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.724908011567 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.005.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.400569, 2.208533 -0.182741) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.49390 0.38326 1.19796 +Nuclear contribution : 0.53864 -0.30961 -1.36043 + ----------------------------------------- +Total Dipole Moment : 0.04474 0.07365 -0.16247 + ----------------------------------------- +Magnitude (a.u.) : 0.18391 +Magnitude (Debye) : 0.46746 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.151793 0.024186 0.021244 +Rotational constants in MHz : 4550.628250 725.073058 636.893256 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.095715 0.009928 -0.156725 +x,y,z [Debye]: 0.243287 0.025236 -0.398364 + + + + ************************************************************* + TRAJECTORY STEP 6 + D7 : 163.63636364 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 1.586090 4.848801 -0.315126 + H 0.518699 4.887848 -0.592564 + H 3.241279 3.585803 0.000000 + H 2.138760 5.764995 -0.308497 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 2.997275 9.162905 -0.595502 + 10 H 1.0000 0 1.008 0.980199 9.236693 -1.119783 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 4.041671 10.894261 -0.582975 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 163.63636364 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 163.63636364 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5894557243 0.000000000000 0.06370986 0.00294611 0.1813202 0.7000 + 1 -379.6236597744 -0.034204050150 0.06011610 0.00277136 0.1546981 0.7000 + ***Turning on DIIS*** + 2 -379.6538843865 -0.030224612054 0.04929047 0.00227225 0.1281486 0.7000 + 3 -379.6982409155 -0.044356528976 0.04506388 0.00210620 0.1055160 0.7000 + 4 -379.7243961726 -0.026155257104 0.13124150 0.00628250 0.0832235 0.0000 + 5 -379.7660209631 -0.041624790502 0.01783283 0.00078004 0.0132505 0.0000 + 6 -379.7621009435 0.003920019541 0.00791504 0.00036391 0.0057126 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -379.76301996 -0.0009190162 0.001759 0.001759 0.004996 0.000207 + *** Restarting incremental Fock matrix formation *** + 8 -379.76193149 0.0010884696 0.000269 0.000453 0.000989 0.000046 + 9 -379.76193465 -0.0000031587 0.000137 0.000375 0.001103 0.000050 + 10 -379.76193583 -0.0000011788 0.000032 0.000052 0.000174 0.000006 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.76193585 Eh -10333.84764 eV + Last Energy change ... -2.4094e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 3.9667e-05 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.761935851767 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.006.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.336707, 2.245241 -0.068123) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06092 0.04489 0.47190 +Nuclear contribution : 0.06322 -0.03634 -0.50715 + ----------------------------------------- +Total Dipole Moment : 0.00230 0.00855 -0.03525 + ----------------------------------------- +Magnitude (a.u.) : 0.03634 +Magnitude (Debye) : 0.09238 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.155433 0.024275 0.021047 +Rotational constants in MHz : 4659.771686 727.754810 630.975135 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.009730 -0.001372 0.034991 +x,y,z [Debye]: -0.024730 -0.003488 0.088939 + + + + ************************************************************* + TRAJECTORY STEP 7 + D7 : 196.36363636 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 1.586090 4.848801 0.315126 + H 0.518699 4.887848 0.592564 + H 3.241279 3.585803 0.000000 + H 2.138760 5.764995 0.308497 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 2.997275 9.162905 0.595502 + 10 H 1.0000 0 1.008 0.980199 9.236693 1.119783 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 4.041671 10.894261 0.582975 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 196.36363636 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 196.36363636 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5912712826 0.000000000000 0.07194544 0.00290309 0.1889337 0.7000 + 1 -379.6253130680 -0.034041785413 0.06836410 0.00273878 0.1594673 0.7000 + ***Turning on DIIS*** + 2 -379.6553316756 -0.030018607590 0.05627288 0.00224919 0.1305980 0.7000 + 3 -379.6921919210 -0.036860245343 0.05230321 0.00209143 0.1063466 0.7000 + 4 -379.7150440054 -0.022852084486 0.15503221 0.00623336 0.0829293 0.0000 + 5 -379.7641297728 -0.049085767351 0.01817943 0.00075046 0.0129115 0.0000 + 6 -379.7605977043 0.003532068480 0.00755585 0.00033533 0.0055624 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -379.76135158 -0.0007538729 0.001714 0.001714 0.004599 0.000193 + *** Restarting incremental Fock matrix formation *** + 8 -379.76193218 -0.0005806078 0.000260 0.000370 0.000904 0.000040 + 9 -379.76193487 -0.0000026839 0.000133 0.000349 0.000995 0.000043 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Total Energy : -379.76193583 Eh -10333.84764 eV + Last Energy change ... -9.6552e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 1.8740e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.761935834426 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.007.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.336707, 2.245241 0.068123) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06111 0.04486 -0.47186 +Nuclear contribution : 0.06322 -0.03634 0.50715 + ----------------------------------------- +Total Dipole Moment : 0.00211 0.00852 0.03529 + ----------------------------------------- +Magnitude (a.u.) : 0.03636 +Magnitude (Debye) : 0.09243 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.155433 0.024275 0.021047 +Rotational constants in MHz : 4659.771686 727.754810 630.975135 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.009646 -0.001541 0.035026 +x,y,z [Debye]: 0.024517 -0.003918 0.089030 + + + + ************************************************************* + TRAJECTORY STEP 8 + D7 : 229.09090909 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 1.881505 4.678996 0.845328 + H 1.074198 4.568546 1.589556 + H 3.241279 3.585803 0.000000 + H 2.427961 5.598762 0.827546 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 3.555529 8.842020 1.597439 + 10 H 1.0000 0 1.008 2.029940 8.633300 3.003826 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 4.588181 10.580126 1.563835 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 229.09090909 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 229.09090909 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.5552541246 0.000000000000 0.07862464 0.00292504 0.1764744 0.7000 + 1 -379.5884041122 -0.033149987586 0.07700542 0.00276797 0.1489923 0.7000 + ***Turning on DIIS*** + 2 -379.6178022889 -0.029398176680 0.06483422 0.00228036 0.1236412 0.7000 + 3 -379.6465050305 -0.028702741674 0.06287452 0.00213268 0.1023850 0.7000 + 4 -379.6648046930 -0.018299662481 0.19548026 0.00643248 0.0813157 0.0000 + 5 -379.7242916247 -0.059486931651 0.02644248 0.00092746 0.0147964 0.0000 + 6 -379.7217749551 0.002516669549 0.01439392 0.00051846 0.0059224 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -379.72273348 -0.0009585237 0.002535 0.002535 0.009041 0.000311 + *** Restarting incremental Fock matrix formation *** + 8 -379.72489792 -0.0021644373 0.000488 0.001117 0.002496 0.000083 + 9 -379.72490494 -0.0000070281 0.000218 0.001112 0.002077 0.000101 + 10 -379.72490790 -0.0000029518 0.000086 0.000117 0.000347 0.000014 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -379.72490807 Eh -10332.84006 eV + Last Energy change ... -1.7086e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.7991e-05 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.724908066885 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.008.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.400569, 2.208533 0.182741) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.49387 0.38341 -1.19775 +Nuclear contribution : 0.53864 -0.30961 1.36043 + ----------------------------------------- +Total Dipole Moment : 0.04477 0.07379 0.16268 + ----------------------------------------- +Magnitude (a.u.) : 0.18416 +Magnitude (Debye) : 0.46810 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.151793 0.024186 0.021244 +Rotational constants in MHz : 4550.628250 725.073058 636.893256 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.095875 0.009896 -0.156925 +x,y,z [Debye]: -0.243694 0.025154 -0.398872 + + + + ************************************************************* + TRAJECTORY STEP 9 + D7 : 261.81818182 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 2.378543 4.393297 1.107144 + H 2.008829 4.031318 2.081876 + H 3.241279 3.585803 0.000000 + H 2.914543 5.319073 1.083854 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 4.494794 8.302129 2.092200 + 10 H 1.0000 0 1.008 3.796136 7.618087 3.934175 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 5.507688 10.051592 2.048188 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 261.81818182 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 261.81818182 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.4630570012 0.000000000000 0.08434901 0.00288498 0.1806475 0.7000 + 1 -379.4957787365 -0.032721735320 0.08081123 0.00279002 0.1559627 0.7000 + ***Turning on DIIS*** + 2 -379.5253304388 -0.029551702291 0.06735103 0.00234898 0.1309743 0.7000 + 3 -379.5496880075 -0.024357568667 0.06334244 0.00227242 0.1094715 0.7000 + 4 -379.5674992313 -0.017811223771 0.19347967 0.00721264 0.0879952 0.0000 + 5 -379.6398388753 -0.072339644052 0.02715070 0.00151862 0.0189894 0.0000 + 6 -379.6399803148 -0.000141439463 0.02421456 0.00106891 0.0118958 0.0000 + 7 -379.6410308050 -0.001050490232 0.01560555 0.00069441 0.0064527 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 8 -379.64220052 -0.0011697152 0.002614 0.002614 0.006342 0.000290 + *** Restarting incremental Fock matrix formation *** + 9 -379.64328790 -0.0010873749 0.000880 0.002026 0.002302 0.000110 + 10 -379.64329834 -0.0000104423 0.000355 0.002201 0.002463 0.000142 + 11 -379.64330355 -0.0000052130 0.000095 0.000192 0.000625 0.000022 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -379.64330387 Eh -10330.61950 eV + Last Energy change ... -3.1773e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 1.4561e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.643303868054 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.009.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.508017, 2.146772 0.239340) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.06052 0.99211 -1.33040 +Nuclear contribution : 1.33855 -0.76940 1.78178 + ----------------------------------------- +Total Dipole Moment : 0.27803 0.22271 0.45139 + ----------------------------------------- +Magnitude (a.u.) : 0.57502 +Magnitude (Debye) : 1.46159 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.146584 0.024198 0.021445 +Rotational constants in MHz : 4394.489982 725.440521 642.902543 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.355859 0.170651 -0.418202 +x,y,z [Debye]: -0.904522 0.433759 -1.062984 + + + + ************************************************************* + TRAJECTORY STEP 10 + D7 : 294.54545455 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 2.919397 4.082413 1.017450 + H 3.025853 3.446731 1.913215 + H 3.241279 3.585803 0.000000 + H 3.444020 5.014729 0.996047 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 5.516862 7.714642 1.922702 + 10 H 1.0000 0 1.008 5.718033 6.513377 3.615452 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 6.508255 9.476464 1.882256 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 294.54545455 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 294.54545455 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.641e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -379.3204244052 0.000000000000 0.07351641 0.00321482 0.1929818 0.7000 + 1 -379.3606686603 -0.040244255104 0.07587666 0.00323401 0.1662726 0.7000 + ***Turning on DIIS*** + 2 -379.3978409311 -0.037172270771 0.06712761 0.00282621 0.1392936 0.7000 + 3 -379.4523538243 -0.054512893253 0.06799273 0.00286558 0.1161101 0.7000 + 4 -379.4987119859 -0.046358161550 0.22421375 0.00951918 0.0931298 0.0000 + 5 -379.5756151516 -0.076903165686 0.05135007 0.00261483 0.0287927 0.0000 + 6 -379.5780362138 -0.002421062201 0.04634406 0.00207553 0.0190266 0.0000 + 7 -379.5779589689 0.000077244841 0.03672213 0.00160169 0.0110782 0.0000 + 8 -379.5723719369 0.005587032005 0.01922986 0.00088007 0.0055632 0.0000 + 9 -379.5692215655 0.003150371392 0.01226928 0.00061967 0.0029151 0.0000 + 10 -379.5677466704 0.001474895155 0.00603416 0.00030478 0.0017485 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 11 -379.56809337 -0.0003467028 0.001689 0.001689 0.003667 0.000193 + *** Restarting incremental Fock matrix formation *** + 12 -379.56823929 -0.0001459179 0.000072 0.000147 0.000342 0.000015 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.56823948 Eh -10328.57689 eV + Last Energy change ... -1.8607e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 3.4162e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.568239477157 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.010.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.624938, 2.079565 0.219950) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.56481 1.37149 -1.02051 +Nuclear contribution : 2.20898 -1.26972 1.63743 + ----------------------------------------- +Total Dipole Moment : 0.64417 0.10176 0.61693 + ----------------------------------------- +Magnitude (a.u.) : 0.89772 +Magnitude (Debye) : 2.28183 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.142033 0.024489 0.021433 +Rotational constants in MHz : 4258.041991 734.170855 642.544806 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.436579 0.568821 -0.540135 +x,y,z [Debye]: -1.109696 1.445829 -1.372915 + + + + ************************************************************* + TRAJECTORY STEP 11 + D7 : 327.27272727 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 3.332351 3.845046 0.604723 + H 3.802372 3.000386 1.137121 + H 3.241279 3.585803 0.000000 + H 3.848287 4.782355 0.592002 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 6.297232 7.266084 1.142760 + 10 H 1.0000 0 1.008 7.185442 5.669908 2.148848 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 7.272209 9.037342 1.118721 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 327.27272727 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 327.27272727 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.832e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -378.9323454148 0.000000000000 0.07060000 0.00368903 0.2010911 0.7000 + 1 -378.9780055528 -0.045660138031 0.06703836 0.00343061 0.1672931 0.7000 + ***Turning on DIIS*** + 2 -379.0158579003 -0.037852347461 0.05707500 0.00282584 0.1347147 0.7000 + 3 -379.0743697914 -0.058511891086 0.05527090 0.00266831 0.1076541 0.7000 + 4 -379.1083357853 -0.033965993910 0.16668564 0.00806185 0.0830257 0.0000 + 5 -379.1553923197 -0.047056534366 0.05950606 0.00194484 0.0308473 0.0000 + 6 -379.1560900786 -0.000697758947 0.06317377 0.00192804 0.0192379 0.0000 + 7 -379.1631172248 -0.007027146187 0.05528748 0.00176034 0.0129761 0.0000 + 8 -379.1609125394 0.002204685391 0.03460597 0.00116849 0.0080018 0.0000 + 9 -379.1581646695 0.002747869847 0.02209104 0.00079091 0.0045675 0.0000 + 10 -379.1560262254 0.002138444100 0.01090081 0.00041851 0.0021044 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 11 -379.15536119 0.0006650327 0.001825 0.001825 0.006779 0.000278 + *** Restarting incremental Fock matrix formation *** + 12 -379.15452380 0.0008373883 0.000117 0.000273 0.000265 0.000018 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -379.15452405 Eh -10317.31912 eV + Last Energy change ... -2.4459e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 2.5205e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -379.154524049066 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.011.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.714209, 2.028252 0.130727) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -2.64829 1.11141 -0.75723 +Nuclear contribution : 2.87357 -1.65173 0.97321 + ----------------------------------------- +Total Dipole Moment : 0.22527 -0.54032 0.21598 + ----------------------------------------- +Magnitude (a.u.) : 0.62397 +Magnitude (Debye) : 1.58601 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.139230 0.024883 0.021289 +Rotational constants in MHz : 4173.997648 745.964639 638.231012 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.344112 0.479502 0.202499 +x,y,z [Debye]: -0.874662 1.218797 0.514711 + + + + ************************************************************* + TRAJECTORY STEP 12 + D7 : 360.00000000 + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.000000 0.000000 0.000000 + C 1.391558 0.000000 0.000000 + C 2.091623 1.199912 0.000000 + C 1.405722 2.381427 0.000000 + C 0.014165 2.381427 0.000000 + H 1.937349 -0.949187 0.000000 + H 3.187592 1.193861 0.000000 + H -0.531626 3.330614 0.000000 + C 2.146185 3.669632 0.000000 + C 3.486295 3.756559 0.000000 + H 4.091847 2.833995 0.000000 + H 3.241279 3.585803 0.000000 + H 3.998992 4.695730 0.000000 + C -0.740463 -1.288205 -0.000000 + H -1.835557 -1.204377 -0.000000 + C -0.141086 -2.489953 -0.000000 + H 0.960888 -2.548878 -0.000000 + H -0.694583 -3.405672 -0.000000 + C -0.685901 1.181515 0.000000 + H -1.781870 1.187566 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 0.000000 0.000000 0.000000 + 1 C 6.0000 0 12.011 2.629663 0.000000 0.000000 + 2 C 6.0000 0 12.011 3.952595 2.267504 0.000000 + 3 C 6.0000 0 12.011 2.656430 4.500245 0.000000 + 4 C 6.0000 0 12.011 0.026767 4.500245 0.000000 + 5 H 1.0000 0 1.008 3.661058 -1.793704 0.000000 + 6 H 1.0000 0 1.008 6.023676 2.256069 0.000000 + 7 H 1.0000 0 1.008 -1.004628 6.293949 0.000000 + 8 C 6.0000 0 12.011 4.055702 6.934600 0.000000 + 9 C 6.0000 0 12.011 6.588142 7.098868 0.000000 + 10 H 1.0000 0 1.008 7.732471 5.355474 0.000000 + 11 H 1.0000 0 1.008 6.125130 6.776186 0.000000 + 12 H 1.0000 0 1.008 7.557000 8.873643 0.000000 + 13 C 6.0000 0 12.011 -1.399272 -2.434355 -0.000000 + 14 H 1.0000 0 1.008 -3.468700 -2.275942 -0.000000 + 15 C 6.0000 0 12.011 -0.266614 -4.705329 -0.000000 + 16 H 1.0000 0 1.008 1.815815 -4.816682 -0.000000 + 17 H 1.0000 0 1.008 -1.312571 -6.435787 -0.000000 + 18 C 6.0000 0 12.011 -1.296165 2.232740 0.000000 + 19 H 1.0000 0 1.008 -3.367246 2.244175 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.391557620000 0.00000000 0.00000000 + C 2 1 0 1.389201120000 120.26061806 0.00000000 + C 3 2 1 1.366176700000 119.60307576 0.00000000 + C 4 3 2 1.391557620000 120.13630618 0.00000000 + H 2 1 5 1.094917540000 119.89927090 180.00000000 + H 3 2 1 1.095985470000 119.94428410 180.00000000 + H 5 4 3 1.094917540000 119.89927090 180.00000000 + C 4 3 2 1.485852830000 119.97332138 180.00000000 + C 9 4 3 1.342925810000 123.60169362 360.00000000 + H 10 9 4 1.103548260000 119.56877435 0.00000000 + H 9 4 3 1.098298010000 115.51294680 0.00000000 + H 10 9 4 1.070000000000 122.34164357 180.00000000 + C 1 2 3 1.485852830000 119.89037245 180.00000000 + H 14 1 2 1.098298010000 115.51294680 180.00000000 + C 14 1 2 1.342925810000 123.60169362 0.00000000 + H 16 14 1 1.103548260000 119.56877435 0.00000000 + H 16 14 1 1.070000000000 122.34164357 180.00000000 + C 5 4 3 1.389201120000 120.26061806 0.00000000 + H 19 5 4 1.095985470000 119.94428410 180.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.629662801371 0.00000000 0.00000000 + C 2 1 0 2.625209661737 120.26061806 0.00000000 + C 3 2 1 2.581699813544 119.60307576 0.00000000 + C 4 3 2 2.629662801371 120.13630618 0.00000000 + H 2 1 5 2.069094289827 119.89927090 180.00000000 + H 3 2 1 2.071112385057 119.94428410 180.00000000 + H 5 4 3 2.069094289827 119.89927090 180.00000000 + C 4 3 2 2.807854924012 119.97332138 180.00000000 + C 9 4 3 2.537761999074 123.60169362 360.00000000 + H 10 9 4 2.085403986965 119.56877435 0.00000000 + H 9 4 3 2.075482452331 115.51294680 0.00000000 + H 10 9 4 2.022006963296 122.34164357 180.00000000 + C 1 2 3 2.807854924012 119.89037245 180.00000000 + H 14 1 2 2.075482452331 115.51294680 180.00000000 + C 14 1 2 2.537761999074 123.60169362 0.00000000 + H 16 14 1 2.085403986965 119.56877435 0.00000000 + H 16 14 1 2.022006963296 122.34164357 180.00000000 + C 5 4 3 2.625209661737 120.26061806 0.00000000 + H 19 5 4 2.071112385057 119.94428410 180.00000000 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.768e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -375.4234209689 0.000000000000 0.26063143 0.00914474 0.2424065 0.7000 + 1 -375.5089686891 -0.085547720197 0.20293850 0.00727093 0.1987304 0.7000 + ***Turning on DIIS*** + 2 -375.5777807801 -0.068812090975 0.14765713 0.00547970 0.1590552 0.7000 + 3 -375.5870462506 -0.009265470507 0.13566946 0.00456294 0.1269661 0.7000 + 4 -375.6354419805 -0.048395729910 0.39083209 0.01273674 0.0980008 0.0000 + 5 -375.8088600315 -0.173418051036 0.06077315 0.00278882 0.0306155 0.0000 + 6 -375.8270032905 -0.018143258977 0.06344022 0.00249683 0.0267124 0.0000 + 7 -375.8287069368 -0.001703646337 0.06391667 0.00225740 0.0199593 0.0000 + 8 -375.8262358079 0.002471128896 0.04501898 0.00149064 0.0119943 0.0000 + 9 -375.8260529564 0.000182851529 0.02527742 0.00082121 0.0059010 0.0000 + 10 -375.8254785497 0.000574406680 0.01161219 0.00039157 0.0023667 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 11 -375.82515373 0.0003248230 0.002533 0.002533 0.006897 0.000268 + *** Restarting incremental Fock matrix formation *** + 12 -375.82505963 0.0000940946 0.000170 0.000388 0.000398 0.000024 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -375.82506009 Eh -10226.71980 eV + Last Energy change ... -4.5307e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 3.6816e-04 Tolerance : 1.0000e-05 + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_scan.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_scan.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_scan.scfp) **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -375.825060085150 +------------------------- -------------------- + +Storing actual gbw-file in dvb_scan.012.gbw ... done + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_scan.gbw +Electron density file ... dvb_scan.scfp +The origin for moment calculation is the CENTER OF MASS = ( 1.747488, 2.009123 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -3.18437 0.81231 0.00009 +Nuclear contribution : 3.12131 -1.79414 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.06305 -0.98183 0.00009 + ----------------------------------------- +Magnitude (a.u.) : 0.98385 +Magnitude (Debye) : 2.50076 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.138319 0.025058 0.021215 +Rotational constants in MHz : 4146.692775 751.230231 636.008563 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.874152 0.451471 0.000095 +x,y,z [Debye]: -2.221917 1.147548 0.000241 + + + **** TRAJECTORY DONE *** + + SUMMARY OF THE CALCULATED SURFACE + +------------------ +TRAJECTORY RESULTS +------------------ + +Column 1: D7 + +The Calculated Surface using the 'Actual Energy' + 0.00000000 -375.82506020 + 32.72727273 -379.15452391 + 65.45454545 -379.56823943 + 98.18181818 -379.64330386 + 130.90909091 -379.72490801 + 163.63636364 -379.76193585 + 196.36363636 -379.76193583 + 229.09090909 -379.72490807 + 261.81818182 -379.64330387 + 294.54545455 -379.56823948 + 327.27272727 -379.15452405 + 360.00000000 -375.82506009 + +The Calculated Surface using the SCF energy + 0.00000000 -375.82506020 + 32.72727273 -379.15452391 + 65.45454545 -379.56823943 + 98.18181818 -379.64330386 + 130.90909091 -379.72490801 + 163.63636364 -379.76193585 + 196.36363636 -379.76193583 + 229.09090909 -379.72490807 + 261.81818182 -379.64330387 + 294.54545455 -379.56823948 + 327.27272727 -379.15452405 + 360.00000000 -375.82506009 + + +Timings for individual modules: + +Sum of individual times ... 93.863 sec (= 1.564 min) +GTO integral calculation ... 4.289 sec (= 0.071 min) 4.6 % +SCF iterations ... 89.574 sec (= 1.493 min) 95.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 36 seconds 475 msec +============================================================================ + JOB STATISTICS +============================================================================ + SubmitTime: 2020-05-23T19:05:21 + EndTime: 2020-05-29T19:05:21 + RunTime: 00:01:38 + JobId: 4054645 + TRES: cpu=1,mem=10G,node=1,billing=1 + Partition: smp + NodeList: smp-n57 + Command: /ihome/kjordan/shu8/projects/code_tests/cclib/orca_scan_dvb_unrelaxed/job.slurm + StdOut: /ihome/kjordan/shu8/projects/code_tests/cclib/orca_scan_dvb_unrelaxed/orca.out +More information: + - `sacct -M smp -j 4054645 -S 2020-05-23T19:05:21 -E 2020-05-29T19:05:21` + Print control: + - List of all possible fields: `sacct --helpformat` + - Add `--format=` with fields of interest +============================================================================ diff --git a/ORCA/ORCA4.2/dvb_sp.inp b/ORCA/ORCA4.2/dvb_sp.inp new file mode 100644 index 0000000..030c3aa --- /dev/null +++ b/ORCA/ORCA4.2/dvb_sp.inp @@ -0,0 +1,35 @@ +! rks b3lyp sto-3g usesym + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 + print[ p_overlap ] 1 + print[ p_hirshfeld ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_sp.out b/ORCA/ORCA4.2/dvb_sp.out new file mode 100644 index 0000000..4f1ae97 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_sp.out @@ -0,0 +1,3042 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_sp.inp +| 1> ! rks b3lyp sto-3g usesym +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> print[ p_overlap ] 1 +| 8> print[ p_hirshfeld ] 1 +| 9> end +| 10> +| 11> * xyz 0 1 +| 12> C -1.4152533224 0.2302217854 0.0000000000 +| 13> C 1.4152533224 -0.2302217854 0.0000000000 +| 14> C -0.4951331558 1.3144608674 0.0000000000 +| 15> C 0.4951331558 -1.3144608674 0.0000000000 +| 16> C 0.8894090436 1.0909493743 0.0000000000 +| 17> C -0.8894090436 -1.0909493743 0.0000000000 +| 18> H -0.8795511985 2.3437343748 0.0000000000 +| 19> H 0.8795511985 -2.3437343748 0.0000000000 +| 20> H 1.5779041557 1.9450061275 0.0000000000 +| 21> H -1.5779041557 -1.9450061275 0.0000000000 +| 22> C 2.8845844962 -0.5210893778 0.0000000000 +| 23> C -2.8845844962 0.5210893778 0.0000000000 +| 24> H 3.1403356810 -1.5919605685 0.0000000000 +| 25> H -3.1403356810 1.5919605685 0.0000000000 +| 26> C 3.8800428103 0.3822535424 0.0000000000 +| 27> C -3.8800428103 -0.3822535424 0.0000000000 +| 28> H 3.6946765858 1.4624389570 0.0000000000 +| 29> H -3.6946765858 -1.4624389570 0.0000000000 +| 30> H 4.9316453546 0.0711049543 0.0000000000 +| 31> H -4.9316453546 -0.0711049543 0.0000000000 +| 32> * +| 33> %pal +| 34> nprocs 4 +| 35> end +| 36> +| 37> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_sp.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_sp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.028 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.029 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 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0.000000 + 59 0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.090 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619951972 Eh + Energy Change : -381.997619951972 Eh + MAX-DP : 0.042342933710 + RMS-DP : 0.003173453043 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218578059 Eh + Energy Change : -0.020598626087 Eh + MAX-DP : 0.033285425295 + RMS-DP : 0.002506839235 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550226648 Eh + Energy Change : -0.011331648589 Eh + MAX-DP : 0.065303228262 + RMS-DP : 0.004968923608 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615054 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119511195 Eh + Energy Change : -0.017569284547 Eh + MAX-DP : 0.022074655270 + RMS-DP : 0.001613364856 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200469 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575633181 Eh + Energy Change : -0.002456121986 Eh + MAX-DP : 0.005535724845 + RMS-DP : 0.000389105000 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131409 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694504729 Eh + Energy Change : -0.000118871548 Eh + MAX-DP : 0.000973742467 + RMS-DP : 0.000076250254 + Orbital gradient : 0.000380605826 + Orbital Rotation : 0.000380605826 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665121 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701305950 Eh + Energy Change : -0.000006801221 Eh + MAX-DP : 0.000886957115 + RMS-DP : 0.000047907994 + Orbital gradient : 0.000224537467 + Orbital Rotation : 0.000899180113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719970 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701433236 Eh + Energy Change : -0.000000127286 Eh + MAX-DP : 0.000638200789 + RMS-DP : 0.000027655444 + Orbital gradient : 0.000167855092 + Orbital Rotation : 0.000354419113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701902724 Eh + Energy Change : -0.000000469487 Eh + MAX-DP : 0.000205552646 + RMS-DP : 0.000013838800 + Orbital gradient : 0.000054580198 + Orbital Rotation : 0.000118663483 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077809 electrons +E(X) : -43.808373149416 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672973 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9949e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_sp.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_sp.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_sp.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 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0.273216 0.034397 + 15C 1py -0.482283 -0.078871 0.605308 -0.478067 0.304100 -0.216305 + 16H 1s -0.362882 0.289154 -0.262932 -0.009827 -0.032400 -0.137205 + 17H 1s 0.362882 0.289154 -0.262932 0.009827 -0.032400 0.137205 + 18H 1s 0.338924 -0.330795 0.115970 -0.093374 -0.047917 0.064768 + 19H 1s -0.338924 -0.330795 0.115970 0.093374 -0.047917 -0.064768 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9779 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9779 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01614 -10.01609 -10.00407 -10.00407 -10.00303 -10.00302 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 3 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 4 C s 0.0 0.0 0.0 0.0 29.4 30.3 + 5 C s 0.0 0.0 0.0 0.0 29.4 30.3 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00238 -10.00224 -9.98841 -9.98841 -0.80588 -0.75029 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71419 -0.69628 -0.66367 -0.58491 -0.55554 -0.52782 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 0.2 6.4 +13 H s 2.6 0.0 0.5 1.7 0.2 6.4 +14 C s 14.8 0.2 12.0 6.2 1.3 5.7 +14 C px 0.6 0.0 0.0 0.3 0.7 1.2 +14 C py 1.1 0.0 0.4 0.6 0.0 4.6 +15 C s 14.8 0.2 12.0 6.2 1.3 5.7 +15 C px 0.6 0.0 0.0 0.3 0.7 1.2 +15 C py 1.1 0.0 0.4 0.6 0.0 4.6 +16 H s 2.4 0.1 2.2 3.0 0.1 5.8 +17 H s 2.4 0.1 2.2 3.0 0.1 5.8 +18 H s 2.5 0.0 3.0 2.6 1.1 3.6 +19 H s 2.5 0.0 3.0 2.6 1.1 3.6 + + 18 19 20 21 22 23 + -0.50632 -0.45395 -0.43556 -0.40741 -0.39407 -0.39242 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 0 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 0 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 1 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 1 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 1 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 2 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 2 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 2 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 3 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 3 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 3 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 4 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 4 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 4 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 5 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 5 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 5 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 6 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 7 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 8 H s 5.8 1.4 0.6 8.0 2.6 1.9 + 9 H s 5.8 1.4 0.6 8.0 2.6 1.9 +10 C s 2.7 1.2 0.2 0.1 0.0 0.4 +10 C px 0.0 7.4 3.5 2.2 4.5 0.2 +10 C py 1.0 1.5 7.1 0.5 0.7 10.5 +11 C s 2.7 1.2 0.2 0.1 0.0 0.4 +11 C px 0.0 7.4 3.5 2.2 4.5 0.2 +11 C py 1.0 1.5 7.1 0.5 0.7 10.5 +12 H s 2.6 4.1 3.9 0.1 0.0 3.0 +13 H s 2.6 4.1 3.9 0.1 0.0 3.0 +14 C s 2.4 0.3 0.1 0.2 0.0 0.0 +14 C px 1.0 0.4 9.1 2.3 1.2 17.9 +14 C py 1.9 8.4 0.6 1.5 9.4 0.6 +15 C s 2.4 0.3 0.1 0.2 0.0 0.0 +15 C px 1.0 0.4 9.1 2.3 1.2 17.9 +15 C py 1.9 8.4 0.6 1.5 9.4 0.6 +16 H s 1.9 5.6 0.8 0.3 6.8 0.1 +17 H s 1.9 5.6 0.8 0.3 6.8 0.1 +18 H s 2.0 0.1 5.2 1.7 1.0 10.0 +19 H s 2.0 0.1 5.2 1.7 1.0 10.0 + + 24 25 26 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py 0.0 0.0 0.0 0.0 0.5 3.2 +16 H s 0.0 0.0 0.0 0.0 0.5 4.3 +17 H s 0.0 0.0 0.0 0.0 0.5 4.3 +18 H s 0.0 0.0 0.0 0.0 5.0 3.2 +19 H s 0.0 0.0 0.0 0.0 5.0 3.2 + + 42 43 44 45 46 47 + 0.38319 0.38481 0.41397 0.41485 0.42940 0.44304 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 0 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 0 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 1 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 1 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 1 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 2 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 2 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 2 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 3 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 3 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 3 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 4 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 4 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 4 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 5 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 5 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 5 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 6 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 7 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 8 H s 6.4 3.3 1.5 4.1 0.1 1.1 + 9 H s 6.4 3.3 1.5 4.1 0.1 1.1 +10 C s 6.7 3.3 0.7 1.7 4.7 5.9 +10 C px 5.3 0.6 1.4 0.6 0.0 0.2 +10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58007 0.60208 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.2 7.3 2.0 4.2 0.2 0.0 +19 H s 3.2 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 -0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 34.998292189 +Total integrated beta density = 34.998292189 + + ATOM CHARGE SPIN + 0 C -0.003594 0.000000 + 1 C -0.003594 0.000000 + 2 C -0.037578 0.000000 + 3 C -0.037578 0.000000 + 4 C -0.036528 0.000000 + 5 C -0.036528 0.000000 + 6 H 0.038737 0.000000 + 7 H 0.038737 0.000000 + 8 H 0.039011 0.000000 + 9 H 0.039011 0.000000 + 10 C -0.037160 0.000000 + 11 C -0.037160 0.000000 + 12 H 0.036858 0.000000 + 13 H 0.036858 0.000000 + 14 C -0.073300 0.000000 + 15 C -0.073300 0.000000 + 16 H 0.037115 0.000000 + 17 H 0.037115 0.000000 + 18 H 0.038147 0.000000 + 19 H 0.038147 0.000000 + + TOTAL 0.003416 0.000000 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.464 sec +Sum of individual times .... 2.268 sec ( 92.0%) + +Fock matrix formation .... 1.671 sec ( 67.8%) + XC integration .... 0.227 sec ( 13.6% of F) + Basis function eval. .... 0.082 sec ( 35.9% of XC) + Density eval. .... 0.048 sec ( 21.3% of XC) + XC-Functional eval. .... 0.026 sec ( 11.3% of XC) + XC-Potential eval. .... 0.030 sec ( 13.0% of XC) +Diagonalization .... 0.004 sec ( 0.2%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.028 sec ( 1.2%) +Initial guess .... 0.090 sec ( 3.7%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.002 sec ( 0.1%) +SOSCF solution .... 0.031 sec ( 1.2%) +Grid generation .... 0.442 sec ( 17.9%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -382.050758039646 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_sp.gbw +Electron density file ... dvb_sp.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 13.479 sec (= 0.225 min) +GTO integral calculation ... 10.693 sec (= 0.178 min) 79.3 % +SCF iterations ... 2.786 sec (= 0.046 min) 20.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 14 seconds 124 msec diff --git a/ORCA/ORCA4.2/dvb_sp_un.inp b/ORCA/ORCA4.2/dvb_sp_un.inp new file mode 100644 index 0000000..ee54682 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_sp_un.inp @@ -0,0 +1,35 @@ +! uks b3lyp sto-3g usesym + +%output + printlevel normal + print[ p_basis ] 2 + print[ p_mos ] 1 + print[ p_overlap ] 1 + print[ p_hirshfeld ] 1 + end + +* xyz 1 2 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_sp_un.out b/ORCA/ORCA4.2/dvb_sp_un.out new file mode 100644 index 0000000..2f30d87 --- /dev/null +++ b/ORCA/ORCA4.2/dvb_sp_un.out @@ -0,0 +1,4319 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_sp_un.inp +| 1> ! uks b3lyp sto-3g usesym +| 2> +| 3> %output +| 4> printlevel normal +| 5> print[ p_basis ] 2 +| 6> print[ p_mos ] 1 +| 7> print[ p_overlap ] 1 +| 8> print[ p_hirshfeld ] 1 +| 9> end +| 10> +| 11> * xyz 1 2 +| 12> C -1.4152533224 0.2302217854 0.0000000000 +| 13> C 1.4152533224 -0.2302217854 0.0000000000 +| 14> C -0.4951331558 1.3144608674 0.0000000000 +| 15> C 0.4951331558 -1.3144608674 0.0000000000 +| 16> C 0.8894090436 1.0909493743 0.0000000000 +| 17> C -0.8894090436 -1.0909493743 0.0000000000 +| 18> H -0.8795511985 2.3437343748 0.0000000000 +| 19> H 0.8795511985 -2.3437343748 0.0000000000 +| 20> H 1.5779041557 1.9450061275 0.0000000000 +| 21> H -1.5779041557 -1.9450061275 0.0000000000 +| 22> C 2.8845844962 -0.5210893778 0.0000000000 +| 23> C -2.8845844962 0.5210893778 0.0000000000 +| 24> H 3.1403356810 -1.5919605685 0.0000000000 +| 25> H -3.1403356810 1.5919605685 0.0000000000 +| 26> C 3.8800428103 0.3822535424 0.0000000000 +| 27> C -3.8800428103 -0.3822535424 0.0000000000 +| 28> H 3.6946765858 1.4624389570 0.0000000000 +| 29> H -3.6946765858 -1.4624389570 0.0000000000 +| 30> H 4.9316453546 0.0711049543 0.0000000000 +| 31> H -4.9316453546 -0.0711049543 0.0000000000 +| 32> * +| 33> %pal +| 34> nprocs 4 +| 35> end +| 36> +| 37> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_sp_un.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_sp_un + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 1 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 69 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 0.000000 -0.000826 0.000000 1.000000 + 6 0.000303 0.021870 0.000000 -0.035735 0.000000 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+DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.055 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 2-Bg +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 +Irrep occupations for operator 1 + Ag - 15 + Bg - 2 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.802867955625 Eh + Energy Change : -381.802867955625 Eh + MAX-DP : 0.013395195318 + RMS-DP : 0.001076806099 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99642394 (UP= 34.99788397 DN= 33.99853997) + Exchange : -43.49874459 + Correlation : -2.68323352 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -381.812319176284 Eh + Energy Change : -0.009451220659 Eh + MAX-DP : 0.011042533632 + RMS-DP : 0.000821245661 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99663555 (UP= 34.99797936 DN= 33.99865619) + Exchange : -43.48185427 + Correlation : -2.68125907 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -381.817078858219 Eh + Energy Change : -0.004759681935 Eh + MAX-DP : 0.022087411634 + RMS-DP : 0.001572418114 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99680591 (UP= 34.99805292 DN= 33.99875298) + Exchange : -43.46921528 + Correlation : -2.67967860 + DIIS-Error : 0.014517102928 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -381.824537073419 Eh + Energy Change : -0.007458215200 Eh + MAX-DP : 0.010525482733 + RMS-DP : 0.000637399304 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99713504 (UP= 34.99818527 DN= 33.99894978) + Exchange : -43.44699309 + Correlation : -2.67641278 + DIIS-Error : 0.010794760542 + DIIS coefficients: + 0.43959 0.56041 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -381.826161289225 Eh + Energy Change : -0.001624215805 Eh + MAX-DP : 0.005121262349 + RMS-DP : 0.000223786582 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 68.99702666 (UP= 34.99812924 DN= 33.99889742) + Exchange : -43.45531847 + Correlation : -2.67712289 + DIIS-Error : 0.002587989626 + DIIS coefficients: + 0.12690 0.06513 0.80798 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -381.826373011782 Eh + Energy Change : -0.000211722557 Eh + MAX-DP : 0.009977180399 + RMS-DP : 0.000310011669 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700433 (UP= 34.99811310 DN= 33.99889123) + Exchange : -43.45849248 + Correlation : -2.67731465 + DIIS-Error : 0.000762580241 + DIIS coefficients: + 0.00832 -0.01753 0.01810 0.99111 + + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -381.826559429198 Eh + Energy Change : -0.000186417416 Eh + MAX-DP : 0.003565499752 + RMS-DP : 0.000127332395 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99699790 (UP= 34.99810059 DN= 33.99889730) + Exchange : -43.45953156 + Correlation : -2.67719321 + DIIS-Error : 0.000683403928 + DIIS coefficients: + -0.00341 -0.00190 -0.08578 0.46706 0.62403 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -381.826611966622 Eh + Energy Change : -0.000052537425 Eh + MAX-DP : 0.006202005779 + RMS-DP : 0.000198632005 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700018 (UP= 34.99809766 DN= 33.99890252) + Exchange : -43.45977894 + Correlation : -2.67711524 + DIIS-Error : 0.000283554135 + DIIS coefficients: + 1.15828 0.01428 -0.03964 -0.23919 0.10627 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -381.826660909600 Eh + Energy Change : -0.000048942978 Eh + MAX-DP : 0.003616720757 + RMS-DP : 0.000120184162 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700153 (UP= 34.99809202 DN= 33.99890951) + Exchange : -43.46033263 + Correlation : -2.67700336 + DIIS-Error : 0.000173751600 + DIIS coefficients: + 0.35395 1.05879 0.00826 -0.12350 -0.29751 + + + ---------------------------- + ! ITERATION 9 ! + ---------------------------- + Total Energy : -381.826672697306 Eh + Energy Change : -0.000011787706 Eh + MAX-DP : 0.000607505135 + RMS-DP : 0.000021437061 + Actual Damping : 0.0000 + Actual Level Shift : 0.0000 Eh + Int. Num. El. : 68.99700276 (UP= 34.99808860 DN= 33.99891417) + Exchange : -43.46065012 + Correlation : -2.67692942 + DIIS-Error : 0.000088864586 + DIIS coefficients: + 0.09282 0.46978 0.62524 -0.03615 -0.15169 + + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.000957169 +Integrated number of electrons ... 68.999946034 +Previous integrated no of electrons ... 68.997002825 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -381.82763056 Eh -10390.05805 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.76460843 Eh -22524.62012 eV +One Electron Energy: -1386.62712642 Eh -37732.04237 eV +Two Electron Energy: 558.86251799 Eh 15207.42224 eV + +Virial components: +Potential Energy : -756.71467186 Eh -20591.25306 eV +Kinetic Energy : 374.88704130 Eh 10201.19501 eV +Virial Ratio : 2.01851381 + + +DFT components: +N(Alpha) : 34.999971838513 electrons +N(Beta) : 33.999974194988 electrons +N(Total) : 68.999946033501 electrons +E(X) : -43.461685561527 Eh +E(C) : -2.676885498358 Eh +E(XC) : -46.138571059884 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9590e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 6.6549e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 2.2466e-05 Tolerance : 1.0000e-06 + Last DIIS Error ... 5.0543e-05 Tolerance : 1.0000e-06 + + **** THE GBW FILE WAS UPDATED (dvb_sp_un.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp_un.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_sp_un.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Warning: in a DFT calculation there is little theoretical justification to + calculate as in Hartree-Fock theory. We will do it anyways + but you should keep in mind that the values have only limited relevance + +Expectation value of : 0.777724 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.027724 + + **** THE GBW FILE WAS UPDATED (dvb_sp_un.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_sp_un.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) Irrep + 0 1.0000 -10.249527 -278.9038 1-Bu + 1 1.0000 -10.249477 -278.9024 1-Ag + 2 1.0000 -10.215645 -277.9818 2-Bu + 3 1.0000 -10.215603 -277.9807 2-Ag + 4 1.0000 -10.214100 -277.9398 3-Bu + 5 1.0000 -10.214003 -277.9372 3-Ag + 6 1.0000 -10.213656 -277.9277 4-Bu + 7 1.0000 -10.213652 -277.9276 4-Ag + 8 1.0000 -10.211543 -277.8702 5-Bu + 9 1.0000 -10.211543 -277.8702 5-Ag + 10 1.0000 -1.017165 -27.6785 6-Ag + 11 1.0000 -0.958294 -26.0765 6-Bu + 12 1.0000 -0.917955 -24.9788 7-Ag + 13 1.0000 -0.895559 -24.3694 7-Bu + 14 1.0000 -0.873086 -23.7579 8-Bu + 15 1.0000 -0.783503 -21.3202 8-Ag + 16 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0.000000 0.000000 -0.000000 + 14C 1px -0.338864 0.574652 -0.047986 0.478367 -0.279577 0.035044 + 14C 1py 0.501495 -0.047122 -0.621320 0.474122 -0.310010 -0.238015 + 15C 1s 0.020755 -0.031291 0.045963 0.070461 0.041514 -0.010634 + 15C 2s -0.144775 0.230882 -0.344007 -0.532092 -0.324679 0.089688 + 15C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 15C 1px -0.338864 -0.574652 0.047986 0.478367 0.279577 0.035044 + 15C 1py 0.501495 0.047122 0.621320 0.474122 0.310010 -0.238015 + 16H 1s 0.384722 -0.277615 -0.302033 0.005312 -0.036020 -0.153194 + 17H 1s -0.384722 -0.277615 -0.302033 -0.005312 -0.036020 0.153194 + 18H 1s -0.372041 0.353245 0.152579 0.106139 -0.053368 0.072272 + 19H 1s 0.372041 0.353245 0.152579 -0.106139 -0.053368 -0.072272 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : 0.055876 0.213562 + 1 C : 0.055876 0.213562 + 2 C : -0.038304 0.017217 + 3 C : -0.038304 0.017217 + 4 C : -0.040330 0.027392 + 5 C : -0.040330 0.027392 + 6 H : 0.126958 -0.001184 + 7 H : 0.126958 -0.001184 + 8 H : 0.122901 -0.001637 + 9 H : 0.122901 -0.001637 + 10 C : -0.040040 -0.055494 + 11 C : -0.040040 -0.055494 + 12 H : 0.124268 0.001895 + 13 H : 0.124268 0.001895 + 14 C : -0.076120 0.327415 + 15 C : -0.076120 0.327415 + 16 H : 0.123399 -0.014383 + 17 H : 0.123399 -0.014383 + 18 H : 0.141392 -0.014784 + 19 H : 0.141392 -0.014784 +Sum of atomic charges : 1.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.153889 s : 3.153889 + pz : 0.875835 p : 2.790235 + px : 0.953831 + py : 0.960568 + 1 C s : 3.153889 s : 3.153889 + pz : 0.875835 p : 2.790235 + px : 0.953831 + py : 0.960568 + 2 C s : 3.158587 s : 3.158587 + pz : 0.933682 p : 2.879717 + px : 0.960647 + py : 0.985388 + 3 C s : 3.158587 s : 3.158587 + pz : 0.933682 p : 2.879717 + px : 0.960647 + py : 0.985388 + 4 C s : 3.156475 s : 3.156475 + pz : 0.934925 p : 2.883855 + px : 0.962467 + py : 0.986463 + 5 C s : 3.156475 s : 3.156475 + pz : 0.934925 p : 2.883855 + px : 0.962467 + py : 0.986463 + 6 H s : 0.873042 s : 0.873042 + 7 H s : 0.873042 s : 0.873042 + 8 H s : 0.877099 s : 0.877099 + 9 H s : 0.877099 s : 0.877099 + 10 C s : 3.159155 s : 3.159155 + pz : 0.938284 p : 2.880885 + px : 0.923944 + py : 1.018658 + 11 C s : 3.159155 s : 3.159155 + pz : 0.938284 p : 2.880885 + px : 0.923944 + py : 1.018658 + 12 H s : 0.875732 s : 0.875732 + 13 H s : 0.875732 s : 0.875732 + 14 C s : 3.201562 s : 3.201562 + pz : 0.817274 p : 2.874558 + px : 1.041525 + py : 1.015759 + 15 C s : 3.201562 s : 3.201562 + pz : 0.817274 p : 2.874558 + px : 1.041525 + py : 1.015759 + 16 H s : 0.876601 s : 0.876601 + 17 H s : 0.876601 s : 0.876601 + 18 H s : 0.858608 s : 0.858608 + 19 H s : 0.858608 s : 0.858608 + +SPIN + 0 C s : 0.013680 s : 0.013680 + pz : 0.188991 p : 0.199882 + px : 0.006850 + py : 0.004041 + 1 C s : 0.013680 s : 0.013680 + pz : 0.188991 p : 0.199882 + px : 0.006850 + py : 0.004041 + 2 C s : -0.001239 s : -0.001239 + pz : 0.023769 p : 0.018457 + px : -0.001672 + py : -0.003641 + 3 C s : -0.001239 s : -0.001239 + pz : 0.023769 p : 0.018457 + px : -0.001672 + py : -0.003641 + 4 C s : -0.000416 s : -0.000416 + pz : 0.032271 p : 0.027808 + px : -0.001180 + py : -0.003283 + 5 C s : -0.000416 s : -0.000416 + pz : 0.032271 p : 0.027808 + px : -0.001180 + py : -0.003283 + 6 H s : -0.001184 s : -0.001184 + 7 H s : -0.001184 s : -0.001184 + 8 H s : -0.001637 s : -0.001637 + 9 H s : -0.001637 s : -0.001637 + 10 C s : -0.008844 s : -0.008844 + pz : -0.030511 p : -0.046650 + px : -0.009490 + py : -0.006650 + 11 C s : -0.008844 s : -0.008844 + pz : -0.030511 p : -0.046650 + px : -0.009490 + py : -0.006650 + 12 H s : 0.001895 s : 0.001895 + 13 H s : 0.001895 s : 0.001895 + 14 C s : 0.021997 s : 0.021997 + pz : 0.285479 p : 0.305418 + px : 0.010205 + py : 0.009733 + 15 C s : 0.021997 s : 0.021997 + pz : 0.285479 p : 0.305418 + px : 0.010205 + py : 0.009733 + 16 H s : -0.014383 s : -0.014383 + 17 H s : -0.014383 s : -0.014383 + 18 H s : -0.014784 s : -0.014784 + 19 H s : -0.014784 s : -0.014784 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9330 B( 0-C , 3-C ) : -0.0526 B( 0-C , 4-C ) : -0.0527 +B( 0-C , 5-C ) : 0.9284 B( 0-C , 11-C ) : 0.8562 B( 0-C , 13-H ) : -0.0505 +B( 1-C , 2-C ) : -0.0526 B( 1-C , 3-C ) : 0.9330 B( 1-C , 4-C ) : 0.9284 +B( 1-C , 5-C ) : -0.0527 B( 1-C , 10-C ) : 0.8562 B( 1-C , 12-H ) : -0.0505 +B( 2-C , 4-C ) : 1.0383 B( 2-C , 5-C ) : -0.0657 B( 2-C , 6-H ) : 0.7780 +B( 2-C , 11-C ) : -0.0556 B( 3-C , 4-C ) : -0.0657 B( 3-C , 5-C ) : 1.0383 +B( 3-C , 7-H ) : 0.7780 B( 3-C , 10-C ) : -0.0556 B( 4-C , 8-H ) : 0.7780 +B( 5-C , 9-H ) : 0.7780 B( 10-C , 12-H ) : 0.7750 B( 10-C , 14-C ) : 1.1079 +B( 11-C , 13-H ) : 0.7750 B( 11-C , 15-C ) : 1.1079 B( 12-H , 14-C ) : -0.0541 +B( 13-H , 15-C ) : -0.0541 B( 14-C , 16-H ) : 0.7675 B( 14-C , 18-H ) : 0.7734 +B( 15-C , 17-H ) : 0.7675 B( 15-C , 19-H ) : 0.7734 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.079911 0.203703 + 1 C : 0.079911 0.203703 + 2 C : -0.000305 0.020454 + 3 C : -0.000305 0.020454 + 4 C : -0.001828 0.029925 + 5 C : -0.001828 0.029925 + 6 H : 0.079889 -0.000878 + 7 H : 0.079889 -0.000878 + 8 H : 0.077144 -0.001203 + 9 H : 0.077144 -0.001203 + 10 C : 0.001786 -0.044233 + 11 C : 0.001786 -0.044233 + 12 H : 0.077293 0.001435 + 13 H : 0.077293 0.001435 + 14 C : 0.014943 0.312033 + 15 C : 0.014943 0.312033 + 16 H : 0.078735 -0.010444 + 17 H : 0.078735 -0.010444 + 18 H : 0.092431 -0.010790 + 19 H : 0.092431 -0.010790 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 3.044038 s : 3.044038 + pz : 0.873103 p : 2.876050 + px : 0.994527 + py : 1.008420 + 1 C s : 3.044038 s : 3.044038 + pz : 0.873103 p : 2.876050 + px : 0.994527 + py : 1.008420 + 2 C s : 3.036877 s : 3.036877 + pz : 0.934857 p : 2.963428 + px : 1.009459 + py : 1.019112 + 3 C s : 3.036877 s : 3.036877 + pz : 0.934857 p : 2.963428 + px : 1.009459 + py : 1.019112 + 4 C s : 3.034690 s : 3.034690 + pz : 0.935878 p : 2.967138 + px : 1.010659 + py : 1.020601 + 5 C s : 3.034690 s : 3.034690 + pz : 0.935878 p : 2.967138 + px : 1.010659 + py : 1.020601 + 6 H s : 0.920111 s : 0.920111 + 7 H s : 0.920111 s : 0.920111 + 8 H s : 0.922856 s : 0.922856 + 9 H s : 0.922856 s : 0.922856 + 10 C s : 3.037030 s : 3.037030 + pz : 0.938144 p : 2.961185 + px : 0.973944 + py : 1.049097 + 11 C s : 3.037030 s : 3.037030 + pz : 0.938144 p : 2.961185 + px : 0.973944 + py : 1.049097 + 12 H s : 0.922707 s : 0.922707 + 13 H s : 0.922707 s : 0.922707 + 14 C s : 3.053896 s : 3.053896 + pz : 0.818018 p : 2.931160 + px : 1.064249 + py : 1.048893 + 15 C s : 3.053896 s : 3.053896 + pz : 0.818018 p : 2.931160 + px : 1.064249 + py : 1.048893 + 16 H s : 0.921265 s : 0.921265 + 17 H s : 0.921265 s : 0.921265 + 18 H s : 0.907569 s : 0.907569 + 19 H s : 0.907569 s : 0.907569 + +SPIN + 0 C s : 0.008855 s : 0.008855 + pz : 0.186427 p : 0.194848 + px : 0.005325 + py : 0.003095 + 1 C s : 0.008855 s : 0.008855 + pz : 0.186427 p : 0.194848 + px : 0.005325 + py : 0.003095 + 2 C s : -0.000617 s : -0.000617 + pz : 0.024831 p : 0.021070 + px : -0.001175 + py : -0.002585 + 3 C s : -0.000617 s : -0.000617 + pz : 0.024831 p : 0.021070 + px : -0.001175 + py : -0.002585 + 4 C s : -0.000108 s : -0.000108 + pz : 0.033171 p : 0.030033 + px : -0.000825 + py : -0.002314 + 5 C s : -0.000108 s : -0.000108 + pz : 0.033171 p : 0.030033 + px : -0.000825 + py : -0.002314 + 6 H s : -0.000878 s : -0.000878 + 7 H s : -0.000878 s : -0.000878 + 8 H s : -0.001203 s : -0.001203 + 9 H s : -0.001203 s : -0.001203 + 10 C s : -0.005197 s : -0.005197 + pz : -0.027433 p : -0.039036 + px : -0.006989 + py : -0.004614 + 11 C s : -0.005197 s : -0.005197 + pz : -0.027433 p : -0.039036 + px : -0.006989 + py : -0.004614 + 12 H s : 0.001435 s : 0.001435 + 13 H s : 0.001435 s : 0.001435 + 14 C s : 0.013791 s : 0.013791 + pz : 0.283004 p : 0.298242 + px : 0.007839 + py : 0.007399 + 15 C s : 0.013791 s : 0.013791 + pz : 0.283004 p : 0.298242 + px : 0.007839 + py : 0.007399 + 16 H s : -0.010444 s : -0.010444 + 17 H s : -0.010444 s : -0.010444 + 18 H s : -0.010790 s : -0.010790 + 19 H s : -0.010790 s : -0.010790 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 2-C ) : 1.2683 B( 0-C , 5-C ) : 1.2662 B( 0-C , 11-C ) : 1.1707 +B( 1-C , 3-C ) : 1.2683 B( 1-C , 4-C ) : 1.2662 B( 1-C , 10-C ) : 1.1707 +B( 2-C , 3-C ) : 0.0679 B( 2-C , 4-C ) : 1.5615 B( 2-C , 6-H ) : 0.9696 +B( 3-C , 5-C ) : 1.5615 B( 3-C , 7-H ) : 0.9696 B( 4-C , 5-C ) : 0.0683 +B( 4-C , 8-H ) : 0.9678 B( 5-C , 9-H ) : 0.9678 B( 10-C , 12-H ) : 0.9671 +B( 10-C , 14-C ) : 1.7037 B( 11-C , 13-H ) : 0.9671 B( 11-C , 15-C ) : 1.7037 +B( 14-C , 16-H ) : 0.9735 B( 14-C , 18-H ) : 0.9745 B( 15-C , 17-H ) : 0.9735 +B( 15-C , 19-H ) : 0.9745 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% +SPIN UP + 0 1 2 3 4 5 + -10.24953 -10.24948 -10.21565 -10.21560 -10.21410 -10.21400 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.9 49.9 0.0 0.0 0.0 0.0 + 1 C s 49.9 49.9 0.0 0.0 0.0 0.0 + 2 C s 0.0 0.0 2.2 3.0 47.7 46.6 + 3 C s 0.0 0.0 2.2 3.0 47.7 46.6 + 4 C s 0.0 0.0 47.7 47.0 2.2 2.9 + 5 C s 0.0 0.0 47.7 47.0 2.2 2.9 +10 C s 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 0.0 0.4 + + 6 7 8 9 10 11 + -10.21366 -10.21365 -10.21154 -10.21154 -1.01716 -0.95829 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 15.4 14.2 + 0 C px 0.0 0.0 0.0 0.0 0.9 0.4 + 1 C s 0.0 0.0 0.0 0.0 15.4 14.2 + 1 C px 0.0 0.0 0.0 0.0 0.9 0.4 + 2 C s 0.0 0.3 0.0 0.0 11.4 1.9 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.4 + 2 C py 0.0 0.0 0.0 0.0 1.6 0.7 + 3 C s 0.0 0.3 0.0 0.0 11.4 1.9 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.4 + 3 C py 0.0 0.0 0.0 0.0 1.6 0.7 + 4 C s 0.0 0.0 0.0 0.0 11.6 2.5 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.4 + 4 C py 0.0 0.0 0.0 0.0 1.6 0.7 + 5 C s 0.0 0.0 0.0 0.0 11.6 2.5 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.4 + 5 C py 0.0 0.0 0.0 0.0 1.6 0.7 + 6 H s 0.0 0.0 0.0 0.0 1.0 0.3 + 7 H s 0.0 0.0 0.0 0.0 1.0 0.3 + 8 H s 0.0 0.0 0.0 0.0 1.1 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.1 0.5 +10 C s 49.5 49.1 0.5 0.5 2.9 13.5 +10 C px 0.0 0.0 0.0 0.0 0.6 0.2 +10 C py 0.0 0.0 0.0 0.0 0.0 0.5 +11 C s 49.5 49.1 0.5 0.5 2.9 13.5 +11 C px 0.0 0.0 0.0 0.0 0.6 0.2 +11 C py 0.0 0.0 0.0 0.0 0.0 0.5 +12 H s 0.0 0.0 0.0 0.0 0.3 1.8 +13 H s 0.0 0.0 0.0 0.0 0.3 1.8 +14 C s 0.5 0.5 49.5 49.5 0.7 6.6 +14 C px 0.0 0.0 0.0 0.0 0.2 0.8 +14 C py 0.0 0.0 0.0 0.0 0.1 0.7 +15 C s 0.5 0.5 49.5 49.5 0.7 6.6 +15 C px 0.0 0.0 0.0 0.0 0.2 0.8 +15 C py 0.0 0.0 0.0 0.0 0.1 0.7 +16 H s 0.0 0.0 0.0 0.0 0.1 1.0 +17 H s 0.0 0.0 0.0 0.0 0.1 1.0 +18 H s 0.0 0.0 0.0 0.0 0.1 0.7 +19 H s 0.0 0.0 0.0 0.0 0.1 0.7 + + 12 13 14 15 16 17 + -0.91796 -0.89556 -0.87309 -0.78350 -0.75623 -0.71890 + 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.1 0.3 8.6 4.8 2.2 0.0 + 0 C px 3.7 0.0 1.3 2.7 0.4 5.9 + 0 C py 0.0 6.4 0.1 3.4 10.3 0.2 + 1 C s 0.1 0.3 8.6 4.8 2.2 0.0 + 1 C px 3.7 0.0 1.3 2.7 0.4 5.9 + 1 C py 0.0 6.4 0.1 3.4 10.3 0.2 + 2 C s 1.9 18.7 1.0 0.0 10.6 2.1 + 2 C px 0.5 0.9 2.2 7.0 0.6 0.0 + 2 C py 0.1 0.0 0.9 0.9 0.9 0.0 + 3 C s 1.9 18.7 1.0 0.0 10.6 2.1 + 3 C px 0.5 0.9 2.2 7.0 0.6 0.0 + 3 C py 0.1 0.0 0.9 0.9 0.9 0.0 + 4 C s 1.5 14.5 5.6 6.2 2.7 0.7 + 4 C px 0.8 1.8 0.8 0.4 8.9 1.6 + 4 C py 0.0 0.2 0.7 0.9 0.7 0.2 + 5 C s 1.5 14.5 5.6 6.2 2.7 0.7 + 5 C px 0.8 1.8 0.8 0.4 8.9 1.6 + 5 C py 0.0 0.2 0.7 0.9 0.7 0.2 + 6 H s 0.2 3.5 0.2 0.1 5.6 0.4 + 7 H s 0.2 3.5 0.2 0.1 5.6 0.4 + 8 H s 0.1 2.8 0.9 2.7 1.5 0.6 + 9 H s 0.1 2.8 0.9 2.7 1.5 0.6 +10 C s 15.0 0.0 3.5 2.3 0.0 8.4 +10 C px 0.8 0.1 4.4 4.1 1.9 0.5 +10 C py 1.3 0.3 1.3 2.6 0.2 3.5 +11 C s 15.0 0.0 3.5 2.3 0.0 8.4 +11 C px 0.8 0.1 4.4 4.1 1.9 0.5 +11 C py 1.3 0.3 1.3 2.6 0.2 3.5 +12 H s 2.2 0.0 0.6 1.3 0.2 5.6 +13 H s 2.2 0.0 0.6 1.3 0.2 5.6 +14 C s 15.3 0.3 12.8 5.8 1.5 6.3 +14 C px 0.9 0.0 0.1 0.2 0.5 1.2 +14 C py 1.2 0.0 0.6 0.3 0.0 4.1 +15 C s 15.3 0.3 12.8 5.8 1.5 6.3 +15 C px 0.9 0.0 0.1 0.2 0.5 1.2 +15 C py 1.2 0.0 0.6 0.3 0.0 4.1 +16 H s 2.3 0.1 2.0 2.3 0.1 5.3 +17 H s 2.3 0.1 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C py 0.0 0.0 0.0 0.0 3.2 4.6 + 3 C s 0.0 0.0 0.0 0.0 0.7 0.1 + 3 C pz 26.6 4.5 1.6 12.7 0.0 0.0 + 3 C px 0.0 0.0 0.0 0.0 0.2 0.4 + 3 C py 0.0 0.0 0.0 0.0 3.2 4.6 + 4 C s 0.0 0.0 0.0 0.0 1.8 0.2 + 4 C pz 23.2 4.2 2.4 12.8 0.0 0.0 + 4 C px 0.0 0.0 0.0 0.0 0.2 0.6 + 4 C py 0.0 0.0 0.0 0.0 1.7 3.0 + 5 C s 0.0 0.0 0.0 0.0 1.8 0.2 + 5 C pz 23.2 4.2 2.4 12.8 0.0 0.0 + 5 C px 0.0 0.0 0.0 0.0 0.2 0.6 + 5 C py 0.0 0.0 0.0 0.0 1.7 3.0 + 6 H s 0.0 0.0 0.0 0.0 6.2 4.1 + 7 H s 0.0 0.0 0.0 0.0 6.2 4.1 + 8 H s 0.0 0.0 0.0 0.0 6.3 2.2 + 9 H s 0.0 0.0 0.0 0.0 6.3 2.2 +10 C s 0.0 0.0 0.0 0.0 2.5 0.2 +10 C pz 0.0 17.7 18.7 5.2 0.0 0.0 +10 C px 0.0 0.0 0.0 0.0 7.4 4.6 +10 C py 0.0 0.0 0.0 0.0 1.3 3.4 +11 C s 0.0 0.0 0.0 0.0 2.5 0.2 +11 C pz 0.0 17.7 18.7 5.2 0.0 0.0 +11 C px 0.0 0.0 0.0 0.0 7.4 4.6 +11 C py 0.0 0.0 0.0 0.0 1.3 3.4 +12 H s 0.0 0.0 0.0 0.0 0.9 5.9 +13 H s 0.0 0.0 0.0 0.0 0.9 5.9 +14 C s 0.0 0.0 0.0 0.0 0.9 0.1 +14 C pz 0.0 23.5 12.0 1.8 0.0 0.0 +14 C px 0.0 0.0 0.0 0.0 1.0 1.5 +14 C py 0.0 0.0 0.0 0.0 0.6 3.3 +15 C s 0.0 0.0 0.0 0.0 0.9 0.1 +15 C pz 0.0 23.5 12.0 1.8 0.0 0.0 +15 C px 0.0 0.0 0.0 0.0 1.0 1.5 +15 C py 0.0 0.0 0.0 0.0 0.6 3.3 +16 H s 0.0 0.0 0.0 0.0 0.8 4.3 +17 H s 0.0 0.0 0.0 0.0 0.8 4.3 +18 H s 0.0 0.0 0.0 0.0 4.6 3.6 +19 H s 0.0 0.0 0.0 0.0 4.6 3.6 + + 42 43 44 45 46 47 + 0.18484 0.20146 0.22400 0.22940 0.24564 0.25004 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.7 4.3 5.1 0.2 10.6 + 0 C px 7.6 0.2 0.2 0.5 1.2 0.7 + 0 C py 2.5 0.8 3.8 0.5 0.3 0.2 + 1 C s 2.5 0.7 4.3 5.1 0.2 10.6 + 1 C px 7.6 0.2 0.2 0.5 1.2 0.7 + 1 C py 2.5 0.8 3.8 0.5 0.3 0.2 + 2 C s 0.4 5.1 3.0 4.7 1.2 9.3 + 2 C px 2.5 0.6 1.9 0.6 3.9 1.5 + 2 C py 2.2 0.1 0.0 0.5 2.0 0.1 + 3 C s 0.4 5.1 3.0 4.7 1.2 9.3 + 3 C px 2.5 0.6 1.9 0.6 3.9 1.5 + 3 C py 2.2 0.1 0.0 0.5 2.0 0.1 + 4 C s 0.1 0.4 13.3 8.5 0.4 0.8 + 4 C px 2.6 1.4 0.1 2.2 0.4 2.7 + 4 C py 4.3 1.7 0.3 0.0 2.2 1.8 + 5 C s 0.1 0.4 13.3 8.5 0.4 0.8 + 5 C px 2.6 1.4 0.1 2.2 0.4 2.7 + 5 C py 4.3 1.7 0.3 0.0 2.2 1.8 + 6 H s 0.8 3.5 0.4 6.4 8.9 4.0 + 7 H s 0.8 3.5 0.4 6.4 8.9 4.0 + 8 H s 6.5 3.6 3.0 6.2 1.2 0.2 + 9 H s 6.5 3.6 3.0 6.2 1.2 0.2 +10 C s 7.8 2.7 1.1 0.4 4.8 4.5 +10 C px 4.9 0.5 1.3 0.2 0.0 0.0 +10 C py 0.2 3.8 1.2 0.6 2.7 0.5 +11 C s 7.8 2.7 1.1 0.4 4.8 4.5 +11 C px 4.9 0.5 1.3 0.2 0.0 0.0 +11 C py 0.2 3.8 1.2 0.6 2.7 0.5 +12 H s 2.2 11.5 1.8 0.6 8.3 3.9 +13 H s 2.2 11.5 1.8 0.6 8.3 3.9 +14 C s 0.6 0.1 5.8 4.4 1.4 4.1 +14 C px 0.3 2.6 0.0 0.0 4.2 0.1 +14 C py 0.1 2.9 1.4 1.9 0.0 0.4 +15 C s 0.6 0.1 5.8 4.4 1.4 4.1 +15 C px 0.3 2.6 0.0 0.0 4.2 0.1 +15 C py 0.1 2.9 1.4 1.9 0.0 0.4 +16 H s 0.0 5.5 5.6 4.9 0.0 3.6 +17 H s 0.0 5.5 5.6 4.9 0.0 3.6 +18 H s 1.8 2.5 1.5 1.7 6.8 1.0 +19 H s 1.8 2.5 1.5 1.7 6.8 1.0 + + 48 49 50 51 52 53 + 0.27375 0.29416 0.32725 0.35142 0.38516 0.40370 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.1 0.4 2.6 0.0 0.0 4.2 + 0 C px 0.3 0.0 13.5 0.0 0.0 0.1 + 0 C py 1.6 3.0 0.0 9.7 0.8 1.1 + 1 C s 2.1 0.4 2.6 0.0 0.0 4.2 + 1 C px 0.3 0.0 13.5 0.0 0.0 0.1 + 1 C py 1.6 3.0 0.0 9.7 0.8 1.1 + 2 C s 2.5 5.8 0.0 8.8 0.1 1.8 + 2 C px 0.8 0.8 0.0 0.6 2.2 13.5 + 2 C py 1.0 0.4 7.3 0.0 8.7 3.5 + 3 C s 2.5 5.8 0.0 8.8 0.1 1.8 + 3 C px 0.8 0.8 0.0 0.6 2.2 13.5 + 3 C py 1.0 0.4 7.3 0.0 8.7 3.5 + 4 C s 1.4 6.3 1.1 2.0 0.1 6.9 + 4 C px 0.2 1.0 0.0 7.9 2.6 7.1 + 4 C py 0.8 0.0 4.1 0.3 10.5 2.6 + 5 C s 1.4 6.3 1.1 2.0 0.1 6.9 + 5 C px 0.2 1.0 0.0 7.9 2.6 7.1 + 5 C py 0.8 0.0 4.1 0.3 10.5 2.6 + 6 H s 0.2 0.2 3.0 3.4 7.9 0.3 + 7 H s 0.2 0.2 3.0 3.4 7.9 0.3 + 8 H s 4.4 2.0 0.7 2.0 9.5 1.9 + 9 H s 4.4 2.0 0.7 2.0 9.5 1.9 +10 C s 3.0 1.0 6.8 0.6 1.7 2.8 +10 C px 0.5 0.1 0.0 0.0 0.5 0.0 +10 C py 0.0 0.1 0.6 1.8 0.6 0.1 +11 C s 3.0 1.0 6.8 0.6 1.7 2.8 +11 C px 0.5 0.1 0.0 0.0 0.5 0.0 +11 C py 0.0 0.1 0.6 1.8 0.6 0.1 +12 H s 2.3 0.3 3.1 0.6 0.2 1.3 +13 H s 2.3 0.3 3.1 0.6 0.2 1.3 +14 C s 12.6 6.5 0.5 0.0 1.6 0.0 +14 C px 0.0 5.1 0.8 7.0 1.7 0.2 +14 C py 1.3 1.8 2.6 0.3 0.2 1.6 +15 C s 12.6 6.5 0.5 0.0 1.6 0.0 +15 C px 0.0 5.1 0.8 7.0 1.7 0.2 +15 C py 1.3 1.8 2.6 0.3 0.2 1.6 +16 H s 11.2 4.3 1.0 0.0 0.8 1.0 +17 H s 11.2 4.3 1.0 0.0 0.8 1.0 +18 H s 3.7 10.8 2.0 4.8 0.1 0.0 +19 H s 3.7 10.8 2.0 4.8 0.1 0.0 + + 54 55 56 57 58 59 + 0.43346 0.44441 0.48520 0.51513 0.57506 0.58862 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 5.8 0.1 0.4 0.4 0.0 1.3 + 0 C px 0.0 2.8 4.3 0.1 0.2 11.8 + 0 C py 1.2 0.3 1.2 5.8 13.5 0.1 + 1 C s 5.8 0.1 0.4 0.4 0.0 1.3 + 1 C px 0.0 2.8 4.3 0.1 0.2 11.8 + 1 C py 1.2 0.3 1.2 5.8 13.5 0.1 + 2 C s 0.1 0.6 0.3 1.9 0.0 1.8 + 2 C px 0.0 6.3 3.5 0.2 7.0 2.8 + 2 C py 1.7 0.7 1.0 1.4 3.0 7.3 + 3 C s 0.1 0.6 0.3 1.9 0.0 1.8 + 3 C px 0.0 6.3 3.5 0.2 7.0 2.8 + 3 C py 1.7 0.7 1.0 1.4 3.0 7.3 + 4 C s 1.0 0.9 0.2 0.5 0.0 2.2 + 4 C px 0.8 4.2 5.2 1.3 6.7 2.4 + 4 C py 2.7 0.3 0.3 0.0 3.8 8.3 + 5 C s 1.0 0.9 0.2 0.5 0.0 2.2 + 5 C px 0.8 4.2 5.2 1.3 6.7 2.4 + 5 C py 2.7 0.3 0.3 0.0 3.8 8.3 + 6 H s 0.6 1.4 0.1 0.0 0.0 2.4 + 7 H s 0.6 1.4 0.1 0.0 0.0 2.4 + 8 H s 0.0 0.0 1.3 0.3 0.1 2.5 + 9 H s 0.0 0.0 1.3 0.3 0.1 2.5 +10 C s 1.0 1.2 1.6 3.3 0.6 0.1 +10 C px 7.9 1.5 12.5 3.2 1.5 4.2 +10 C py 2.0 8.7 0.7 12.8 6.1 0.0 +11 C s 1.0 1.2 1.6 3.3 0.6 0.1 +11 C px 7.9 1.5 12.5 3.2 1.5 4.2 +11 C py 2.0 8.7 0.7 12.8 6.1 0.0 +12 H s 4.5 3.6 0.9 1.2 0.8 0.1 +13 H s 4.5 3.6 0.9 1.2 0.8 0.1 +14 C s 0.3 0.9 1.9 4.5 1.7 0.1 +14 C px 3.9 10.2 0.0 6.4 2.1 0.0 +14 C py 7.8 0.1 11.3 6.1 2.5 1.6 +15 C s 0.3 0.9 1.9 4.5 1.7 0.1 +15 C px 3.9 10.2 0.0 6.4 2.1 0.0 +15 C py 7.8 0.1 11.3 6.1 2.5 1.6 +16 H s 4.6 2.2 2.9 0.0 0.1 0.6 +17 H s 4.6 2.2 2.9 0.0 0.1 0.6 +18 H s 4.1 4.0 0.6 0.5 0.1 0.1 +19 H s 4.1 4.0 0.6 0.5 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.9441 6.0000 0.0559 3.9572 3.9212 0.0360 + 1 C 5.9441 6.0000 0.0559 3.9572 3.9212 0.0360 + 2 C 6.0383 6.0000 -0.0383 3.9562 3.9556 0.0006 + 3 C 6.0383 6.0000 -0.0383 3.9562 3.9556 0.0006 + 4 C 6.0403 6.0000 -0.0403 3.9582 3.9571 0.0011 + 5 C 6.0403 6.0000 -0.0403 3.9582 3.9571 0.0011 + 6 H 0.8730 1.0000 0.1270 0.9839 0.9839 0.0000 + 7 H 0.8730 1.0000 0.1270 0.9839 0.9839 0.0000 + 8 H 0.8771 1.0000 0.1229 0.9849 0.9849 0.0000 + 9 H 0.8771 1.0000 0.1229 0.9849 0.9849 0.0000 + 10 C 6.0400 6.0000 -0.0400 3.9557 3.9545 0.0012 + 11 C 6.0400 6.0000 -0.0400 3.9557 3.9545 0.0012 + 12 H 0.8757 1.0000 0.1243 0.9846 0.9846 0.0000 + 13 H 0.8757 1.0000 0.1243 0.9846 0.9846 0.0000 + 14 C 6.0761 6.0000 -0.0761 3.9110 3.8288 0.0822 + 15 C 6.0761 6.0000 -0.0761 3.9110 3.8288 0.0822 + 16 H 0.8766 1.0000 0.1234 0.9848 0.9846 0.0002 + 17 H 0.8766 1.0000 0.1234 0.9848 0.9846 0.0002 + 18 H 0.8586 1.0000 0.1414 0.9800 0.9798 0.0002 + 19 H 0.8586 1.0000 0.1414 0.9800 0.9798 0.0002 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.2633 B( 0-C , 5-C ) : 1.2622 B( 0-C , 11-C ) : 1.1686 +B( 1-C , 3-C ) : 1.2633 B( 1-C , 4-C ) : 1.2622 B( 1-C , 10-C ) : 1.1686 +B( 2-C , 4-C ) : 1.5533 B( 2-C , 6-H ) : 0.9525 B( 3-C , 5-C ) : 1.5533 +B( 3-C , 7-H ) : 0.9525 B( 4-C , 8-H ) : 0.9517 B( 5-C , 9-H ) : 0.9517 +B( 10-C , 12-H ) : 0.9501 B( 10-C , 14-C ) : 1.7049 B( 11-C , 13-H ) : 0.9501 +B( 11-C , 15-C ) : 1.7049 B( 14-C , 16-H ) : 0.9574 B( 14-C , 18-H ) : 0.9560 +B( 15-C , 17-H ) : 0.9574 B( 15-C , 19-H ) : 0.9560 + + +------------------ +HIRSHFELD ANALYSIS +------------------ + +Total integrated alpha density = 34.998087990 +Total integrated beta density = 33.998914834 + + ATOM CHARGE SPIN + 0 C 0.069898 0.161466 + 1 C 0.069898 0.161466 + 2 C 0.014653 0.032802 + 3 C 0.014653 0.032802 + 4 C 0.013818 0.039874 + 5 C 0.013818 0.039874 + 6 H 0.068488 0.000631 + 7 H 0.068488 0.000631 + 8 H 0.065523 0.000792 + 9 H 0.065523 0.000792 + 10 C 0.017958 0.003472 + 11 C 0.017958 0.003472 + 12 H 0.065329 -0.000009 + 13 H 0.065329 -0.000009 + 14 C 0.039757 0.245652 + 15 C 0.039757 0.245652 + 16 H 0.067996 0.007496 + 17 H 0.067996 0.007496 + 18 H 0.078081 0.007410 + 19 H 0.078081 0.007410 + + TOTAL 1.002997 0.999173 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.544 sec +Sum of individual times .... 2.416 sec ( 94.9%) + +Fock matrix formation .... 1.866 sec ( 73.4%) + XC integration .... 0.333 sec ( 17.8% of F) + Basis function eval. .... 0.088 sec ( 26.4% of XC) + Density eval. .... 0.101 sec ( 30.3% of XC) + XC-Functional eval. .... 0.041 sec ( 12.5% of XC) + XC-Potential eval. .... 0.062 sec ( 18.8% of XC) +Diagonalization .... 0.009 sec ( 0.4%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.045 sec ( 1.8%) +Initial guess .... 0.082 sec ( 3.2%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.2%) +Grid generation .... 0.408 sec ( 16.0%) + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -381.827630562180 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_sp_un.gbw +Electron density file ... dvb_sp_un.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 0.00000 0.00000 -0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : 0.00000 0.00000 -0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 +x,y,z [Debye]: -0.000000 -0.000000 -0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 3.179 sec (= 0.053 min) +GTO integral calculation ... 0.390 sec (= 0.006 min) 12.3 % +SCF iterations ... 2.790 sec (= 0.046 min) 87.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 533 msec diff --git a/ORCA/ORCA4.2/dvb_td.inp b/ORCA/ORCA4.2/dvb_td.inp new file mode 100644 index 0000000..14e8b1a --- /dev/null +++ b/ORCA/ORCA4.2/dvb_td.inp @@ -0,0 +1,38 @@ +! rks b3lyp sto-3g usesym + +%tddft + nroots 5 + triplets true + end + +%output + printlevel normal + print[ p_mos ] 1 + print[ p_overlap ] 1 + end + +* xyz 0 1 + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +* +%pal + nprocs 4 +end diff --git a/ORCA/ORCA4.2/dvb_td.out b/ORCA/ORCA4.2/dvb_td.out new file mode 100644 index 0000000..a12f3ce --- /dev/null +++ b/ORCA/ORCA4.2/dvb_td.out @@ -0,0 +1,3369 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +INFO : Checking CIS options ... + +WARNING: CIS/ROCIS methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_td.inp +| 1> ! rks b3lyp sto-3g usesym +| 2> +| 3> %tddft +| 4> nroots 5 +| 5> triplets true +| 6> end +| 7> +| 8> %output +| 9> printlevel normal +| 10> print[ p_mos ] 1 +| 11> print[ p_overlap ] 1 +| 12> end +| 13> +| 14> * xyz 0 1 +| 15> C -1.4152533224 0.2302217854 0.0000000000 +| 16> C 1.4152533224 -0.2302217854 0.0000000000 +| 17> C -0.4951331558 1.3144608674 0.0000000000 +| 18> C 0.4951331558 -1.3144608674 0.0000000000 +| 19> C 0.8894090436 1.0909493743 0.0000000000 +| 20> C -0.8894090436 -1.0909493743 0.0000000000 +| 21> H -0.8795511985 2.3437343748 0.0000000000 +| 22> H 0.8795511985 -2.3437343748 0.0000000000 +| 23> H 1.5779041557 1.9450061275 0.0000000000 +| 24> H -1.5779041557 -1.9450061275 0.0000000000 +| 25> C 2.8845844962 -0.5210893778 0.0000000000 +| 26> C -2.8845844962 0.5210893778 0.0000000000 +| 27> H 3.1403356810 -1.5919605685 0.0000000000 +| 28> H -3.1403356810 1.5919605685 0.0000000000 +| 29> C 3.8800428103 0.3822535424 0.0000000000 +| 30> C -3.8800428103 -0.3822535424 0.0000000000 +| 31> H 3.6946765858 1.4624389570 0.0000000000 +| 32> H -3.6946765858 -1.4624389570 0.0000000000 +| 33> H 4.9316453546 0.0711049543 0.0000000000 +| 34> H -4.9316453546 -0.0711049543 0.0000000000 +| 35> * +| 36> %pal +| 37> nprocs 4 +| 38> end +| 39> +| 40> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Total Mass ... 130.1900 amu +Center of Mass ... 0.00000000 0.00000000 0.00000000 +Moving molecule to center of mass ... done +Searching for symmetry axes ... + + # N FMOD D1 D2 D3 AX AY AZ + 1. 2 ZNOR -0.00000000 0.00000000 1.00000000 + +Axis search ... found 1 axis +Sorting Axes ... done +Point group main block by axes ... Cn/S2n (rotational) Block +Rotation reflection to main axis ... no +Reflection perp. to main axis ... yes + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning asymmetric atoms and generating dependant atoms trough symmetry: + + ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS + 0 ... 1 + 2 ... 3 + 4 ... 5 + 6 ... 7 + 8 ... 9 + 10 ... 11 + 12 ... 13 + 14 ... 15 + 16 ... 17 + 18 ... 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.70959582 -0.00000000 0.00000000 + 1 C -2.70959582 0.00000000 0.00000000 + 2 C 1.32235614 -2.30151198 0.00000000 + 3 C -1.32235614 2.30151198 0.00000000 + 4 C -1.32792101 -2.30470981 0.00000000 + 5 C 1.32792101 2.30470981 0.00000000 + 6 H 2.35167487 -4.10468288 0.00000000 + 7 H -2.35167487 4.10468288 0.00000000 + 8 H -2.35297283 -4.10660479 0.00000000 + 9 H 2.35297283 4.10660479 0.00000000 + 10 C -5.53845907 0.09670895 0.00000000 + 11 C 5.53845907 -0.09670895 0.00000000 + 12 H -6.34040870 2.01650789 0.00000000 + 13 H 6.34040870 -2.01650789 0.00000000 + 14 C -7.12110704 -1.89025282 0.00000000 + 15 C 7.12110704 1.89025282 0.00000000 + 16 H -6.44761395 -3.84878071 0.00000000 + 17 H 6.44761395 3.84878071 0.00000000 + 18 H -9.17697286 -1.62896969 0.00000000 + 19 H 9.17697286 1.62896969 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------------- +CHARACTER TABLE OF GROUP C2h +---------------------------- +GAMMA O1 O2 O3 O4 + Ag : 1.0 1.0 1.0 1.0 + Bg : 1.0 -1.0 1.0 -1.0 + Au : 1.0 1.0 -1.0 -1.0 + Bu : 1.0 -1.0 -1.0 1.0 + +--------------------------------- +DIRECT PRODUCT TABLE OF GROUP C2h +--------------------------------- + ** Ag Bg Au Bu + + Ag Ag Bg Au Bu + Bg Bg Ag Bu Au + Au Au Bu Ag Bg + Bu Bu Au Bg Ag + +------------------- +ATOM TRANSFER TABLE +------------------- + O01 O02 O03 O04 + 0 : 0 1 1 0 + 1 : 1 0 0 1 + 2 : 2 3 3 2 + 3 : 3 2 2 3 + 4 : 4 5 5 4 + 5 : 5 4 4 5 + 6 : 6 7 7 6 + 7 : 7 6 6 7 + 8 : 8 9 9 8 + 9 : 9 8 8 9 + 10 : 10 11 11 10 + 11 : 11 10 10 11 + 12 : 12 13 13 12 + 13 : 13 12 12 13 + 14 : 14 15 15 14 + 15 : 15 14 14 15 + 16 : 16 17 17 16 + 17 : 17 16 16 17 + 18 : 18 19 19 18 + 19 : 19 18 18 19 + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.70959582 -0.00000000 0.00000000 0 + 2 C 12.0110 1.32235614 -2.30151198 0.00000000 0 + 4 C 12.0110 -1.32792101 -2.30470981 0.00000000 0 + 6 H 1.0080 2.35167487 -4.10468288 0.00000000 0 + 8 H 1.0080 -2.35297283 -4.10660479 0.00000000 0 + 10 C 12.0110 -5.53845907 0.09670895 0.00000000 0 + 12 H 1.0080 -6.34040870 2.01650789 0.00000000 0 + 14 C 12.0110 -7.12110704 -1.89025282 0.00000000 0 + 16 H 1.0080 -6.44761395 -3.84878071 0.00000000 0 + 18 H 1.0080 -9.17697286 -1.62896969 0.00000000 0 + +---------------------- +SYMMETRY ADAPTED BASIS +---------------------- +The coefficients for the symmetry adapted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done + +Gamma(red) = { 60, 0, 0, 40} + +Reducing Gamma(red) ... done + +Gamma(red) = 25 Ag + 5 Bg + 5 Au + 25 Bu + +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_td.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.433856 -0.000000 0.000000 + C -1.433856 0.000000 0.000000 + C 0.699761 -1.217908 0.000000 + C -0.699761 1.217908 0.000000 + C -0.702706 -1.219600 0.000000 + C 0.702706 1.219600 0.000000 + H 1.244453 -2.172105 0.000000 + H -1.244453 2.172105 0.000000 + H -1.245140 -2.173122 0.000000 + H 1.245140 2.173122 0.000000 + C -2.930826 0.051176 0.000000 + C 2.930826 -0.051176 0.000000 + H -3.355200 1.067090 0.000000 + H 3.355200 -1.067090 0.000000 + C -3.768328 -1.000279 0.000000 + C 3.768328 1.000279 0.000000 + H -3.411930 -2.036687 0.000000 + H 3.411930 2.036687 0.000000 + H -4.856245 -0.862014 0.000000 + H 4.856245 0.862014 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.709596 -0.000000 0.000000 + 1 C 6.0000 0 12.011 -2.709596 0.000000 0.000000 + 2 C 6.0000 0 12.011 1.322356 -2.301512 0.000000 + 3 C 6.0000 0 12.011 -1.322356 2.301512 0.000000 + 4 C 6.0000 0 12.011 -1.327921 -2.304710 0.000000 + 5 C 6.0000 0 12.011 1.327921 2.304710 0.000000 + 6 H 1.0000 0 1.008 2.351675 -4.104683 0.000000 + 7 H 1.0000 0 1.008 -2.351675 4.104683 0.000000 + 8 H 1.0000 0 1.008 -2.352973 -4.106605 0.000000 + 9 H 1.0000 0 1.008 2.352973 4.106605 0.000000 + 10 C 6.0000 0 12.011 -5.538459 0.096709 0.000000 + 11 C 6.0000 0 12.011 5.538459 -0.096709 0.000000 + 12 H 1.0000 0 1.008 -6.340409 2.016508 0.000000 + 13 H 1.0000 0 1.008 6.340409 -2.016508 0.000000 + 14 C 6.0000 0 12.011 -7.121107 -1.890253 0.000000 + 15 C 6.0000 0 12.011 7.121107 1.890253 0.000000 + 16 H 1.0000 0 1.008 -6.447614 -3.848781 0.000000 + 17 H 1.0000 0 1.008 6.447614 3.848781 0.000000 + 18 H 1.0000 0 1.008 -9.176973 -1.628970 0.000000 + 19 H 1.0000 0 1.008 9.176973 1.628970 0.000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.867712703209 0.00000000 0.00000000 + C 1 2 0 1.422039207589 58.92046780 0.00000000 + C 2 1 3 1.422039207589 58.92046780 180.00000085 + C 3 1 2 1.402467286416 121.14866524 0.00000000 + C 4 2 1 1.402467286416 121.14866524 0.00000000 + H 3 1 2 1.098717973180 119.20109491 180.00000000 + H 4 2 1 1.098717973180 119.20109491 180.00000000 + H 5 3 1 1.097013426113 119.70357006 180.00000000 + H 6 4 2 1.097013426113 119.70357006 180.00000000 + C 2 1 3 1.497844469432 178.04202002 180.00000000 + C 1 2 3 1.497844469432 178.04202002 0.00000000 + H 11 2 5 1.100987636442 114.62953459 180.00000000 + H 12 1 6 1.100987636442 114.62953459 180.00000000 + C 11 2 5 1.344234237991 126.57992264 0.00000000 + C 12 1 6 1.344234237991 126.57992264 0.00000000 + H 15 11 2 1.095974984705 122.48517186 0.00000000 + H 16 12 1 1.095974984705 122.48517186 0.00000000 + H 15 11 2 1.096668297643 121.29492471 180.00000085 + H 16 12 1 1.096668297643 121.29492471 180.00000085 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 5.419191639833 0.00000000 0.00000000 + C 1 2 0 2.687264654042 58.92046780 0.00000000 + C 2 1 3 2.687264654042 58.92046780 180.00000085 + C 3 1 2 2.650279083110 121.14866524 0.00000000 + C 4 2 1 2.650279083110 121.14866524 0.00000000 + H 3 1 2 2.076276067727 119.20109491 180.00000000 + H 4 2 1 2.076276067727 119.20109491 180.00000000 + H 5 3 1 2.073054940588 119.70357006 180.00000000 + H 6 4 2 2.073054940588 119.70357006 180.00000000 + C 2 1 3 2.830515838436 178.04202002 180.00000000 + C 1 2 3 2.830515838436 178.04202002 0.00000000 + H 11 2 5 2.080565109708 114.62953459 180.00000000 + H 12 1 6 2.080565109708 114.62953459 180.00000000 + C 11 2 5 2.540234569643 126.57992264 0.00000000 + C 12 1 6 2.540234569643 126.57992264 0.00000000 + H 15 11 2 2.071092570722 122.48517186 0.00000000 + H 16 12 1 2.071092570722 122.48517186 0.00000000 + H 15 11 2 2.072402742299 121.29492471 180.00000085 + H 16 12 1 2.072402742299 121.29492471 180.00000085 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14C basis set group => 1 +Atom 15C basis set group => 1 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shells ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_td + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 445.9369778699 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.815e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.001 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 0.000000 -0.000000 0.000000 + 1 0.248362 1.000000 0.000000 -0.000000 -0.000000 0.000303 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000826 + 4 -0.000000 -0.000000 0.000000 -0.000000 1.000000 0.000000 + 5 0.000000 0.000303 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0.000000 0.000015 0.000083 -0.001684 + 39 0.000000 0.029550 0.000000 0.049261 -0.001684 0.000000 + 40 0.029550 0.317606 0.000000 0.351783 -0.012026 0.000000 + 41 0.000000 0.000000 0.177906 0.000000 0.000000 0.000000 + 42 -0.049261 -0.351783 0.000000 -0.319315 0.016998 -0.000000 + 43 0.001684 0.012026 0.000000 0.016998 0.177325 0.000000 + 44 0.000000 0.000082 0.000000 -0.000171 0.000038 0.004869 + 45 0.004869 0.090067 0.000000 0.102588 -0.056976 0.000000 + 46 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 + 47 0.000000 0.000007 0.000000 -0.000019 -0.000004 0.001159 + 48 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 + 49 0.000000 0.000019 0.000000 -0.000046 -0.000009 0.002575 + 50 0.000000 0.000004 0.000000 -0.000009 0.000000 0.001103 + 51 0.000000 0.001159 0.000000 0.002575 0.001103 0.000000 + 52 0.001159 0.046884 0.000000 0.065343 0.027998 0.000000 + 53 0.000000 0.000000 0.019082 0.000000 0.000000 0.000000 + 54 -0.002575 -0.065343 0.000000 -0.080600 -0.042712 -0.000000 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0.000000 + 59 0.461265 -0.058623 0.000000 0.148966 0.000000 1.000000 +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22568 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 22568 +Total number of batches ... 364 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1128 +Average number of shells per batch ... 32.03 (80.08%) +Average number of basis functions per batch ... 51.79 (86.32%) +Average number of large shells per batch ... 26.07 (81.37%) +Average number of large basis fcns per batch ... 43.52 (84.03%) +Maximum spatial batch extension ... 3.47, 4.11, 22.17 au +Average spatial batch extension ... 0.44, 0.51, 1.04 au + +Time for grid setup = 0.061 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 69.999709806 + EX = -54.264197362 + EC = -2.295190364 + EX+EC = -56.559387727 +done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done +The symmetry of the initial guess is 1-Ag +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -381.997619951972 Eh + Energy Change : -381.997619951972 Eh + MAX-DP : 0.042342933710 + RMS-DP : 0.003173453043 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99576793 (UP= 34.99788397 DN= 34.99788397) + Exchange : -43.89571174 + Correlation : -2.72812585 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -382.018218578060 Eh + Energy Change : -0.020598626088 Eh + MAX-DP : 0.033285425295 + RMS-DP : 0.002506839235 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99606569 (UP= 34.99803284 DN= 34.99803284) + Exchange : -43.86075536 + Correlation : -2.72442450 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -382.029550226649 Eh + Energy Change : -0.011331648589 Eh + MAX-DP : 0.065303228262 + RMS-DP : 0.004968923608 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99630249 (UP= 34.99815125 DN= 34.99815125) + Exchange : -43.83444227 + Correlation : -2.72149653 + DIIS-Error : 0.025950615054 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -382.047119511195 Eh + Energy Change : -0.017569284546 Eh + MAX-DP : 0.022074655270 + RMS-DP : 0.001613364856 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99676867 (UP= 34.99838433 DN= 34.99838433) + Exchange : -43.78665526 + Correlation : -2.71568773 + DIIS-Error : 0.017364200469 + DIIS coefficients: + 0.36890 0.63110 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -382.049575633181 Eh + Energy Change : -0.002456121987 Eh + MAX-DP : 0.005535724845 + RMS-DP : 0.000389105000 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 69.99661815 (UP= 34.99830907 DN= 34.99830907) + Exchange : -43.80316370 + Correlation : -2.71741499 + DIIS-Error : 0.003855131409 + DIIS coefficients: + 0.12882 0.07873 0.79245 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -382.049694504730 Eh + Energy Change : -0.000118871549 Eh + MAX-DP : 0.000973742467 + RMS-DP : 0.000076250254 + Orbital gradient : 0.000380605826 + Orbital Rotation : 0.000380605826 + Actual Damping : 0.0000 + Int. Num. El. : 69.99659306 (UP= 34.99829653 DN= 34.99829653) + Exchange : -43.80665121 + Correlation : -2.71779528 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -382.049701305951 Eh + Energy Change : -0.000006801221 Eh + MAX-DP : 0.000886957115 + RMS-DP : 0.000047907994 + Orbital gradient : 0.000224537467 + Orbital Rotation : 0.000899180113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658652 (UP= 34.99829326 DN= 34.99829326) + Exchange : -43.80719970 + Correlation : -2.71785350 + + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -382.049701433236 Eh + Energy Change : -0.000000127285 Eh + MAX-DP : 0.000638200789 + RMS-DP : 0.000027655444 + Orbital gradient : 0.000167855092 + Orbital Rotation : 0.000354419113 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658258 (UP= 34.99829129 DN= 34.99829129) + Exchange : -43.80740289 + Correlation : -2.71787386 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -382.049701902724 Eh + Energy Change : -0.000000469488 Eh + MAX-DP : 0.000205552646 + RMS-DP : 0.000013838800 + Orbital gradient : 0.000054580198 + Orbital Rotation : 0.000118663483 + Actual Damping : 0.0000 + Int. Num. El. : 69.99658352 (UP= 34.99829176 DN= 34.99829176) + Exchange : -43.80738197 + Correlation : -2.71787237 + + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Setting up the final grid: + +General Integration Accuracy IntAcc ... 4.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-302 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 96060 ( 0.0 sec) +# of grid points (after weights+screening) ... 87162 ( 0.1 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.2 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 87162 +Total number of batches ... 1374 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Average number of shells per batch ... 30.60 (76.49%) +Average number of basis functions per batch ... 49.74 (82.90%) +Average number of large shells per batch ... 23.98 (78.38%) +Average number of large basis fcns per batch ... 40.60 (81.63%) +Maximum spatial batch extension ... 3.77, 3.93, 16.34 au +Average spatial batch extension ... 0.33, 0.35, 0.49 au + +Final grid set up in 0.4 sec +Final integration ... done ( 0.1 sec) +Change in XC energy ... -0.001056117 +Integrated number of electrons ... 69.999944078 +Previous integrated no of electrons ... 69.996584380 + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -382.05075804 Eh -10396.12966 eV + +Components: +Nuclear Repulsion : 445.93697787 Eh 12134.56208 eV +Electronic Energy : -827.98773591 Eh -22530.69173 eV +One Electron Energy: -1400.63627758 Eh -38113.25075 eV +Two Electron Energy: 572.64854167 Eh 15582.55902 eV + +Virial components: +Potential Energy : -757.89248248 Eh -20623.30292 eV +Kinetic Energy : 375.84172444 Eh 10227.17326 eV +Virial Ratio : 2.01652034 + + +DFT components: +N(Alpha) : 34.999972038905 electrons +N(Beta) : 34.999972038905 electrons +N(Total) : 69.999944077809 electrons +E(X) : -43.808373149416 Eh +E(C) : -2.717837523557 Eh +E(XC) : -46.526210672973 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9949e-08 Tolerance : 1.0000e-06 + Last MAX-Density change ... 9.9654e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 6.5341e-06 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 3.7275e-05 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 3.7888e-05 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (dvb_td.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_td.scfp) **** + **** ENERGY FILE WAS UPDATED (dvb_td.en.tmp) **** + **** THE GBW FILE WAS UPDATED (dvb_td.gbw) **** + **** DENSITY FILE WAS UPDATED (dvb_td.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) Irrep + 0 2.0000 -10.016142 -272.5531 1-Bu + 1 2.0000 -10.016094 -272.5518 1-Ag + 2 2.0000 -10.004066 -272.2245 2-Bu + 3 2.0000 -10.004065 -272.2244 2-Ag + 4 2.0000 -10.003025 -272.1962 3-Ag + 5 2.0000 -10.003023 -272.1961 3-Bu + 6 2.0000 -10.002383 -272.1787 4-Bu + 7 2.0000 -10.002239 -272.1748 4-Ag + 8 2.0000 -9.988406 -271.7983 5-Bu + 9 2.0000 -9.988406 -271.7983 5-Ag + 10 2.0000 -0.805883 -21.9292 6-Ag + 11 2.0000 -0.750292 -20.4165 6-Bu + 12 2.0000 -0.714193 -19.4342 7-Ag + 13 2.0000 -0.696284 -18.9468 7-Bu + 14 2.0000 -0.663668 -18.0593 8-Bu + 15 2.0000 -0.584912 -15.9163 8-Ag + 16 2.0000 -0.555536 -15.1169 9-Ag + 17 2.0000 -0.527824 -14.3628 9-Bu + 18 2.0000 -0.506319 -13.7776 10-Ag + 19 2.0000 -0.453953 -12.3527 11-Ag + 20 2.0000 -0.435562 -11.8522 10-Bu + 21 2.0000 -0.407413 -11.0863 11-Bu + 22 2.0000 -0.394066 -10.7231 12-Bu + 23 2.0000 -0.392418 -10.6782 12-Ag + 24 2.0000 -0.370812 -10.0903 13-Bu + 25 2.0000 -0.347391 -9.4530 14-Bu + 26 2.0000 -0.343436 -9.3454 13-Ag + 27 2.0000 -0.320811 -8.7297 1-Au + 28 2.0000 -0.307432 -8.3657 15-Bu + 29 2.0000 -0.289362 -7.8740 14-Ag + 30 2.0000 -0.283862 -7.7243 15-Ag + 31 2.0000 -0.259765 -7.0686 1-Bg + 32 2.0000 -0.208591 -5.6760 2-Au + 33 2.0000 -0.191511 -5.2113 2-Bg + 34 2.0000 -0.149275 -4.0620 3-Bg + 35 0.0000 0.041213 1.1215 3-Au + 36 0.0000 0.093845 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0.555146 + 5C 1s -0.035163 -0.031813 -0.016558 0.020786 -0.007595 0.056741 + 5C 2s 0.232139 0.218869 0.120003 -0.155163 0.051520 -0.413741 + 5C 1pz -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 5C 1px 0.243872 -0.329667 -0.439083 -0.218830 0.477453 0.308304 + 5C 1py -0.330488 0.120262 -0.095984 0.010737 -0.362215 0.555146 + 6H 1s 0.140906 -0.209556 0.041682 -0.020932 -0.007351 -0.269639 + 7H 1s -0.140906 -0.209556 0.041682 0.020932 -0.007351 0.269639 + 8H 1s 0.002128 -0.057208 0.196177 -0.104543 0.039207 0.277875 + 9H 1s -0.002128 -0.057208 0.196177 0.104543 0.039207 -0.277875 + 10C 1s -0.023247 -0.041179 -0.041820 -0.061513 -0.027358 0.012747 + 10C 2s 0.178792 0.285862 0.327786 0.466392 0.217404 -0.078484 + 10C 1pz -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + 10C 1px -0.525480 0.260344 -0.636001 -0.358037 -0.243814 -0.359171 + 10C 1py 0.226378 -0.513421 -0.218850 -0.676392 -0.476488 -0.038081 + 11C 1s 0.023247 -0.041179 -0.041820 0.061513 -0.027358 -0.012747 + 11C 2s -0.178792 0.285862 0.327786 -0.466392 0.217404 0.078484 + 11C 1pz 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11C 1px -0.525480 -0.260344 0.636001 -0.358037 0.243814 -0.359171 + 11C 1py 0.226378 0.513421 0.218850 -0.676392 0.476488 -0.038081 + 12H 1s -0.350379 0.314720 -0.147474 0.170984 0.157508 -0.048116 + 13H 1s 0.350379 0.314720 -0.147474 -0.170984 0.157508 0.048116 + 14C 1s 0.018568 0.031377 0.049033 0.071309 0.041650 0.009594 + 14C 2s -0.131759 -0.227445 -0.366744 -0.538034 -0.325573 -0.081838 + 14C 1pz -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 + 14C 1px 0.320976 -0.555354 -0.100654 -0.467918 -0.273216 0.034397 + 14C 1py -0.482283 0.078871 -0.605308 -0.478067 -0.304100 -0.216305 + 15C 1s -0.018568 0.031377 0.049033 -0.071309 0.041650 -0.009594 + 15C 2s 0.131759 -0.227445 -0.366744 0.538034 -0.325573 0.081838 + 15C 1pz -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15C 1px 0.320976 0.555354 0.100654 -0.467918 0.273216 0.034397 + 15C 1py -0.482283 -0.078871 0.605308 -0.478067 0.304100 -0.216305 + 16H 1s -0.362882 0.289154 -0.262932 -0.009827 -0.032400 -0.137205 + 17H 1s 0.362882 0.289154 -0.262932 0.009827 -0.032400 0.137205 + 18H 1s 0.338924 -0.330795 0.115970 -0.093374 -0.047917 0.064768 + 19H 1s -0.338924 -0.330795 0.115970 0.093374 -0.047917 -0.064768 + + + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.004652 + 1 C : -0.004652 + 2 C : -0.076267 + 3 C : -0.076267 + 4 C : -0.076747 + 5 C : -0.076747 + 6 H : 0.077593 + 7 H : 0.077593 + 8 H : 0.079009 + 9 H : 0.079009 + 10 C : -0.075985 + 11 C : -0.075985 + 12 H : 0.076343 + 13 H : 0.076343 + 14 C : -0.154107 + 15 C : -0.154107 + 16 H : 0.075842 + 17 H : 0.075842 + 18 H : 0.078969 + 19 H : 0.078969 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 1 C s : 3.136800 s : 3.136800 + pz : 0.993642 p : 2.867852 + px : 0.928811 + py : 0.945398 + 2 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 3 C s : 3.150854 s : 3.150854 + pz : 1.001304 p : 2.925413 + px : 0.956099 + py : 0.968011 + 4 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 5 C s : 3.148642 s : 3.148642 + pz : 1.000873 p : 2.928105 + px : 0.955561 + py : 0.971670 + 6 H s : 0.922407 s : 0.922407 + 7 H s : 0.922407 s : 0.922407 + 8 H s : 0.920991 s : 0.920991 + 9 H s : 0.920991 s : 0.920991 + 10 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 11 C s : 3.153757 s : 3.153757 + pz : 0.998063 p : 2.922228 + px : 0.934958 + py : 0.989208 + 12 H s : 0.923657 s : 0.923657 + 13 H s : 0.923657 s : 0.923657 + 14 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 15 C s : 3.168744 s : 3.168744 + pz : 1.006118 p : 2.985363 + px : 0.992094 + py : 0.987151 + 16 H s : 0.924158 s : 0.924158 + 17 H s : 0.924158 s : 0.924158 + 18 H s : 0.921031 s : 0.921031 + 19 H s : 0.921031 s : 0.921031 + +------------------------ +MULLIKEN OVERLAP CHARGES +------------------------ +B( 0-C , 2-C ) : 0.9779 B( 0-C , 3-C ) : -0.0541 B( 0-C , 4-C ) : -0.0544 +B( 0-C , 5-C ) : 0.9763 B( 0-C , 6-H ) : -0.0503 B( 0-C , 11-C ) : 0.8237 +B( 0-C , 13-H ) : -0.0518 B( 1-C , 2-C ) : -0.0541 B( 1-C , 3-C ) : 0.9779 +B( 1-C , 4-C ) : 0.9763 B( 1-C , 5-C ) : -0.0544 B( 1-C , 7-H ) : -0.0503 +B( 1-C , 10-C ) : 0.8237 B( 1-C , 12-H ) : -0.0518 B( 2-C , 4-C ) : 1.0177 +B( 2-C , 5-C ) : -0.0610 B( 2-C , 6-H ) : 0.7758 B( 2-C , 8-H ) : -0.0501 +B( 2-C , 11-C ) : -0.0577 B( 3-C , 4-C ) : -0.0610 B( 3-C , 5-C ) : 1.0177 +B( 3-C , 7-H ) : 0.7758 B( 3-C , 9-H ) : -0.0501 B( 3-C , 10-C ) : -0.0577 +B( 4-C , 6-H ) : -0.0503 B( 4-C , 8-H ) : 0.7760 B( 5-C , 7-H ) : -0.0503 +B( 5-C , 9-H ) : 0.7760 B( 10-C , 12-H ) : 0.7722 B( 10-C , 14-C ) : 1.1722 +B( 11-C , 13-H ) : 0.7722 B( 11-C , 15-C ) : 1.1722 B( 12-H , 14-C ) : -0.0556 +B( 13-H , 15-C ) : -0.0556 B( 14-C , 16-H ) : 0.7718 B( 14-C , 18-H ) : 0.7765 +B( 15-C , 17-H ) : 0.7718 B( 15-C , 19-H ) : 0.7765 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.003486 + 1 C : 0.003486 + 2 C : -0.043575 + 3 C : -0.043575 + 4 C : -0.043919 + 5 C : -0.043919 + 6 H : 0.041923 + 7 H : 0.041923 + 8 H : 0.043522 + 9 H : 0.043522 + 10 C : -0.038740 + 11 C : -0.038740 + 12 H : 0.040786 + 13 H : 0.040786 + 14 C : -0.091127 + 15 C : -0.091127 + 16 H : 0.042841 + 17 H : 0.042841 + 18 H : 0.044802 + 19 H : 0.044802 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 1 C s : 3.032296 s : 3.032296 + pz : 0.992720 p : 2.964218 + px : 0.974603 + py : 0.996896 + 2 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 3 C s : 3.031729 s : 3.031729 + pz : 1.001622 p : 3.011845 + px : 1.005621 + py : 1.004603 + 4 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 5 C s : 3.029393 s : 3.029393 + pz : 1.001285 p : 3.014526 + px : 1.005050 + py : 1.008192 + 6 H s : 0.958077 s : 0.958077 + 7 H s : 0.958077 s : 0.958077 + 8 H s : 0.956478 s : 0.956478 + 9 H s : 0.956478 s : 0.956478 + 10 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 11 C s : 3.033471 s : 3.033471 + pz : 0.997440 p : 3.005268 + px : 0.982674 + py : 1.025154 + 12 H s : 0.959214 s : 0.959214 + 13 H s : 0.959214 s : 0.959214 + 14 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 15 C s : 3.033012 s : 3.033012 + pz : 1.006934 p : 3.058115 + px : 1.024929 + py : 1.026252 + 16 H s : 0.957159 s : 0.957159 + 17 H s : 0.957159 s : 0.957159 + 18 H s : 0.955198 s : 0.955198 + 19 H s : 0.955198 s : 0.955198 + +--------------------------------- +LOEWDIN BOND ORDERS (THRESH 0.050000) +--------------------------------- +B( 0-C , 1-C ) : 0.0987 B( 0-C , 2-C ) : 1.3768 B( 0-C , 5-C ) : 1.3785 +B( 0-C , 11-C ) : 1.0836 B( 1-C , 3-C ) : 1.3768 B( 1-C , 4-C ) : 1.3785 +B( 1-C , 10-C ) : 1.0836 B( 2-C , 3-C ) : 0.0989 B( 2-C , 4-C ) : 1.4781 +B( 2-C , 6-H ) : 0.9740 B( 3-C , 5-C ) : 1.4781 B( 3-C , 7-H ) : 0.9740 +B( 4-C , 5-C ) : 0.1024 B( 4-C , 8-H ) : 0.9717 B( 5-C , 9-H ) : 0.9717 +B( 10-C , 12-H ) : 0.9714 B( 10-C , 14-C ) : 1.9130 B( 11-C , 13-H ) : 0.9714 +B( 11-C , 15-C ) : 1.9130 B( 14-C , 16-H ) : 0.9778 B( 14-C , 18-H ) : 0.9815 +B( 15-C , 17-H ) : 0.9778 B( 15-C , 19-H ) : 0.9815 + +------------------------------------------ +LOEWDIN REDUCED ORBITAL POPULATIONS PER MO +------------------------------------------- +THRESHOLD FOR PRINTING IS 0.1% + 0 1 2 3 4 5 + -10.01614 -10.01609 -10.00407 -10.00407 -10.00303 -10.00302 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 1 C s 49.8 49.8 0.1 0.1 0.0 0.1 + 2 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 3 C s 0.0 0.0 0.0 0.0 20.5 19.6 + 4 C s 0.0 0.0 0.0 0.0 29.4 30.3 + 5 C s 0.0 0.0 0.0 0.0 29.4 30.3 +10 C s 0.1 0.1 49.8 49.8 0.0 0.0 +11 C s 0.1 0.1 49.8 49.8 0.0 0.0 + + 6 7 8 9 10 11 + -10.00238 -10.00224 -9.98841 -9.98841 -0.80588 -0.75029 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 0 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 1 C s 0.0 0.1 0.0 0.0 14.5 12.3 + 1 C px 0.0 0.0 0.0 0.0 0.7 0.6 + 2 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 2 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 2 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 3 C s 30.3 29.4 0.0 0.0 11.9 1.7 + 3 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 3 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 4 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 4 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 4 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 5 C s 19.6 20.5 0.0 0.0 11.8 2.1 + 5 C px 0.0 0.0 0.0 0.0 0.2 1.3 + 5 C py 0.0 0.0 0.0 0.0 1.2 0.5 + 6 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 7 H s 0.0 0.0 0.0 0.0 1.3 0.4 + 8 H s 0.0 0.0 0.0 0.0 1.3 0.5 + 9 H s 0.0 0.0 0.0 0.0 1.3 0.5 +10 C s 0.0 0.0 0.0 0.0 3.2 14.8 +10 C px 0.0 0.0 0.0 0.0 0.5 0.1 +10 C py 0.0 0.0 0.0 0.0 0.0 0.4 +11 C s 0.0 0.0 0.0 0.0 3.2 14.8 +11 C px 0.0 0.0 0.0 0.0 0.5 0.1 +11 C py 0.0 0.0 0.0 0.0 0.0 0.4 +12 H s 0.0 0.0 0.0 0.0 0.4 2.3 +13 H s 0.0 0.0 0.0 0.0 0.4 2.3 +14 C s 0.0 0.0 49.9 49.9 0.8 7.5 +14 C px 0.0 0.0 0.0 0.0 0.2 0.7 +14 C py 0.0 0.0 0.0 0.0 0.1 0.8 +15 C s 0.0 0.0 49.9 49.9 0.8 7.5 +15 C px 0.0 0.0 0.0 0.0 0.2 0.7 +15 C py 0.0 0.0 0.0 0.0 0.1 0.8 +16 H s 0.0 0.0 0.0 0.0 0.1 1.2 +17 H s 0.0 0.0 0.0 0.0 0.1 1.2 +18 H s 0.0 0.0 0.0 0.0 0.1 1.0 +19 H s 0.0 0.0 0.0 0.0 0.1 1.0 + + 12 13 14 15 16 17 + -0.71419 -0.69628 -0.66367 -0.58491 -0.55554 -0.52782 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 0 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 0 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 1 C s 0.0 0.2 9.6 4.4 2.4 0.1 + 1 C px 3.6 0.0 1.0 2.3 0.3 4.5 + 1 C py 0.0 5.8 0.0 3.0 9.0 0.2 + 2 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 2 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 2 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 3 C s 2.2 18.2 1.6 0.0 10.1 2.2 + 3 C px 0.6 1.0 2.3 6.1 0.7 0.0 + 3 C py 0.0 0.1 0.9 0.8 1.6 0.0 + 4 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 4 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 4 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 5 C s 1.8 15.0 5.3 5.6 2.8 0.7 + 5 C px 0.8 1.7 1.1 0.2 8.2 1.6 + 5 C py 0.0 0.3 0.6 1.1 0.7 0.1 + 6 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 7 H s 0.2 3.9 0.4 0.1 6.9 0.6 + 8 H s 0.1 3.3 1.0 3.0 1.7 0.7 + 9 H s 0.1 3.3 1.0 3.0 1.7 0.7 +10 C s 14.9 0.0 2.5 2.7 0.1 8.2 +10 C px 0.8 0.1 4.7 3.5 1.8 0.1 +10 C py 1.0 0.3 1.1 2.8 0.3 3.6 +11 C s 14.9 0.0 2.5 2.7 0.1 8.2 +11 C px 0.8 0.1 4.7 3.5 1.8 0.1 +11 C py 1.0 0.3 1.1 2.8 0.3 3.6 +12 H s 2.6 0.0 0.5 1.7 0.2 6.4 +13 H s 2.6 0.0 0.5 1.7 0.2 6.4 +14 C s 14.8 0.2 12.0 6.2 1.3 5.7 +14 C px 0.6 0.0 0.0 0.3 0.7 1.2 +14 C py 1.1 0.0 0.4 0.6 0.0 4.6 +15 C s 14.8 0.2 12.0 6.2 1.3 5.7 +15 C px 0.6 0.0 0.0 0.3 0.7 1.2 +15 C py 1.1 0.0 0.4 0.6 0.0 4.6 +16 H s 2.4 0.1 2.2 3.0 0.1 5.8 +17 H s 2.4 0.1 2.2 3.0 0.1 5.8 +18 H s 2.5 0.0 3.0 2.6 1.1 3.6 +19 H s 2.5 0.0 3.0 2.6 1.1 3.6 + + 18 19 20 21 22 23 + -0.50632 -0.45395 -0.43556 -0.40741 -0.39407 -0.39242 + 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 0 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 0 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 1 C s 2.0 0.9 0.4 3.5 0.4 0.3 + 1 C px 3.7 3.4 2.2 0.0 4.8 0.0 + 1 C py 0.4 0.2 3.6 1.7 5.7 0.0 + 2 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 2 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 2 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 3 C s 0.1 0.3 0.4 1.8 0.0 0.4 + 3 C px 0.7 4.8 6.0 0.1 2.2 1.0 + 3 C py 8.2 2.3 0.0 8.9 0.0 0.0 + 4 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 4 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 4 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 5 C s 2.5 0.2 1.4 1.6 0.1 0.4 + 5 C px 0.0 2.5 2.2 4.1 1.4 2.7 + 5 C py 9.1 2.0 1.1 3.5 9.0 0.6 + 6 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 7 H s 2.0 3.2 1.7 7.8 0.2 0.0 + 8 H s 5.8 1.4 0.6 8.0 2.6 1.9 + 9 H s 5.8 1.4 0.6 8.0 2.6 1.9 +10 C s 2.7 1.2 0.2 0.1 0.0 0.4 +10 C px 0.0 7.4 3.5 2.2 4.5 0.2 +10 C py 1.0 1.5 7.1 0.5 0.7 10.5 +11 C s 2.7 1.2 0.2 0.1 0.0 0.4 +11 C px 0.0 7.4 3.5 2.2 4.5 0.2 +11 C py 1.0 1.5 7.1 0.5 0.7 10.5 +12 H s 2.6 4.1 3.9 0.1 0.0 3.0 +13 H s 2.6 4.1 3.9 0.1 0.0 3.0 +14 C s 2.4 0.3 0.1 0.2 0.0 0.0 +14 C px 1.0 0.4 9.1 2.3 1.2 17.9 +14 C py 1.9 8.4 0.6 1.5 9.4 0.6 +15 C s 2.4 0.3 0.1 0.2 0.0 0.0 +15 C px 1.0 0.4 9.1 2.3 1.2 17.9 +15 C py 1.9 8.4 0.6 1.5 9.4 0.6 +16 H s 1.9 5.6 0.8 0.3 6.8 0.1 +17 H s 1.9 5.6 0.8 0.3 6.8 0.1 +18 H s 2.0 0.1 5.2 1.7 1.0 10.0 +19 H s 2.0 0.1 5.2 1.7 1.0 10.0 + + 24 25 26 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0.0 10.0 21.5 0.0 17.6 17.2 +14 C px 0.4 0.0 0.0 0.0 0.0 0.0 +14 C py 1.3 0.0 0.0 0.0 0.0 0.0 +15 C pz 0.0 10.0 21.5 0.0 17.6 17.2 +15 C px 0.4 0.0 0.0 0.0 0.0 0.0 +15 C py 1.3 0.0 0.0 0.0 0.0 0.0 +16 H s 1.4 0.0 0.0 0.0 0.0 0.0 +17 H s 1.4 0.0 0.0 0.0 0.0 0.0 +18 H s 0.9 0.0 0.0 0.0 0.0 0.0 +19 H s 0.9 0.0 0.0 0.0 0.0 0.0 + + 36 37 38 39 40 41 + 0.09384 0.11444 0.18591 0.27604 0.33608 0.34418 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 0.0 0.0 0.0 0.0 4.4 1.0 + 0 C pz 0.1 0.0 16.5 17.5 0.0 0.0 + 0 C px 0.0 0.0 0.0 0.0 3.5 1.6 + 0 C py 0.0 0.0 0.0 0.0 0.1 3.1 + 1 C s 0.0 0.0 0.0 0.0 4.4 1.0 + 1 C pz 0.1 0.0 16.5 17.5 0.0 0.0 + 1 C px 0.0 0.0 0.0 0.0 3.5 1.6 + 1 C py 0.0 0.0 0.0 0.0 0.1 3.1 + 2 C s 0.0 0.0 0.0 0.0 1.0 0.0 + 2 C pz 26.2 4.3 1.9 12.9 0.0 0.0 + 2 C px 0.0 0.0 0.0 0.0 0.4 0.2 + 2 C py 0.0 0.0 0.0 0.0 3.4 5.2 + 3 C s 0.0 0.0 0.0 0.0 1.0 0.0 + 3 C pz 26.2 4.3 1.9 12.9 0.0 0.0 + 3 C px 0.0 0.0 0.0 0.0 0.4 0.2 + 3 C py 0.0 0.0 0.0 0.0 3.4 5.2 + 4 C s 0.0 0.0 0.0 0.0 2.2 0.2 + 4 C pz 23.7 4.0 2.7 13.1 0.0 0.0 + 4 C px 0.0 0.0 0.0 0.0 0.3 0.2 + 4 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 5 C s 0.0 0.0 0.0 0.0 2.2 0.2 + 5 C pz 23.7 4.0 2.7 13.1 0.0 0.0 + 5 C px 0.0 0.0 0.0 0.0 0.3 0.2 + 5 C py 0.0 0.0 0.0 0.0 1.9 3.7 + 6 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 7 H s 0.0 0.0 0.0 0.0 6.7 4.3 + 8 H s 0.0 0.0 0.0 0.0 6.9 3.0 + 9 H s 0.0 0.0 0.0 0.0 6.9 3.0 +10 C s 0.0 0.0 0.0 0.0 1.8 0.0 +10 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +10 C px 0.0 0.0 0.0 0.0 6.5 3.3 +10 C py 0.0 0.0 0.0 0.0 1.4 4.0 +11 C s 0.0 0.0 0.0 0.0 1.8 0.0 +11 C pz 0.0 20.6 19.0 4.9 0.0 0.0 +11 C px 0.0 0.0 0.0 0.0 6.5 3.3 +11 C py 0.0 0.0 0.0 0.0 1.4 4.0 +12 H s 0.0 0.0 0.0 0.0 1.0 7.7 +13 H s 0.0 0.0 0.0 0.0 1.0 7.7 +14 C s 0.0 0.0 0.0 0.0 1.2 0.0 +14 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +14 C px 0.0 0.0 0.0 0.0 1.4 2.0 +14 C py 0.0 0.0 0.0 0.0 0.5 3.2 +15 C s 0.0 0.0 0.0 0.0 1.2 0.0 +15 C pz 0.0 21.0 10.0 1.5 0.0 0.0 +15 C px 0.0 0.0 0.0 0.0 1.4 2.0 +15 C py 0.0 0.0 0.0 0.0 0.5 3.2 +16 H s 0.0 0.0 0.0 0.0 0.5 4.3 +17 H s 0.0 0.0 0.0 0.0 0.5 4.3 +18 H s 0.0 0.0 0.0 0.0 5.0 3.2 +19 H s 0.0 0.0 0.0 0.0 5.0 3.2 + + 42 43 44 45 46 47 + 0.38319 0.38481 0.41397 0.41485 0.42940 0.44304 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 0 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 0 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 1 C s 2.5 0.4 2.2 4.3 0.4 12.3 + 1 C px 8.2 0.1 0.5 0.0 2.4 0.0 + 1 C py 1.4 0.5 2.7 0.5 0.3 0.0 + 2 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 2 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 2 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 3 C s 0.4 3.6 4.3 3.6 2.8 5.2 + 3 C px 1.9 0.6 0.7 0.0 5.2 2.6 + 3 C py 1.3 0.0 0.2 0.5 2.7 0.0 + 4 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 4 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 4 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 5 C s 0.0 0.4 8.0 7.6 0.0 3.6 + 5 C px 3.2 1.0 0.0 0.8 1.0 2.5 + 5 C py 3.9 1.8 0.0 0.1 1.4 1.3 + 6 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 7 H s 0.5 2.9 1.6 3.5 12.7 3.4 + 8 H s 6.4 3.3 1.5 4.1 0.1 1.1 + 9 H s 6.4 3.3 1.5 4.1 0.1 1.1 +10 C s 6.7 3.3 0.7 1.7 4.7 5.9 +10 C px 5.3 0.6 1.4 0.6 0.0 0.2 +10 C py 0.0 4.4 1.0 1.2 2.0 0.8 +11 C s 6.7 3.3 0.7 1.7 4.7 5.9 +11 C px 5.3 0.6 1.4 0.6 0.0 0.2 +11 C py 0.0 4.4 1.0 1.2 2.0 0.8 +12 H s 0.7 12.3 1.0 1.5 6.4 4.3 +13 H s 0.7 12.3 1.0 1.5 6.4 4.3 +14 C s 1.7 0.2 9.5 6.8 0.5 3.2 +14 C px 1.2 3.2 0.0 0.3 3.3 0.2 +14 C py 0.1 3.1 2.4 2.8 0.0 0.0 +15 C s 1.7 0.2 9.5 6.8 0.5 3.2 +15 C px 1.2 3.2 0.0 0.3 3.3 0.2 +15 C py 0.1 3.1 2.4 2.8 0.0 0.0 +16 H s 0.0 5.9 8.9 6.8 0.1 1.4 +17 H s 0.0 5.9 8.9 6.8 0.1 1.4 +18 H s 4.5 2.5 3.3 3.3 4.0 2.2 +19 H s 4.5 2.5 3.3 3.3 4.0 2.2 + + 48 49 50 51 52 53 + 0.45744 0.48203 0.52926 0.55002 0.58007 0.60208 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 0 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 0 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 1 C s 2.3 1.1 4.1 0.0 0.0 3.7 + 1 C px 0.3 0.0 12.9 0.0 0.2 0.0 + 1 C py 1.1 3.8 0.0 10.3 1.3 1.9 + 2 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 2 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 2 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 3 C s 2.4 9.8 0.1 8.8 0.0 1.1 + 3 C px 0.5 0.5 0.2 0.4 2.7 14.2 + 3 C py 1.0 0.2 7.6 0.0 8.4 3.5 + 4 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 4 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 4 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 5 C s 3.1 7.7 1.9 1.5 0.0 7.2 + 5 C px 0.5 1.1 0.0 8.2 3.2 6.2 + 5 C py 1.6 0.4 3.5 0.5 11.4 2.1 + 6 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 7 H s 0.2 1.3 2.2 2.5 6.3 0.1 + 8 H s 7.5 3.2 0.2 1.3 8.4 1.7 + 9 H s 7.5 3.2 0.2 1.3 8.4 1.7 +10 C s 3.2 1.1 5.2 0.8 2.2 3.1 +10 C px 0.5 0.1 0.0 0.0 0.5 0.2 +10 C py 0.2 0.0 0.8 2.5 0.6 0.1 +11 C s 3.2 1.1 5.2 0.8 2.2 3.1 +11 C px 0.5 0.1 0.0 0.0 0.5 0.2 +11 C py 0.2 0.0 0.8 2.5 0.6 0.1 +12 H s 2.9 0.1 2.7 0.8 0.2 1.5 +13 H s 2.9 0.1 2.7 0.8 0.2 1.5 +14 C s 10.1 3.7 0.2 0.1 1.4 0.0 +14 C px 0.0 4.6 1.3 7.9 1.9 0.1 +14 C py 1.0 1.3 3.2 0.1 0.4 2.3 +15 C s 10.1 3.7 0.2 0.1 1.4 0.0 +15 C px 0.0 4.6 1.3 7.9 1.9 0.1 +15 C py 1.0 1.3 3.2 0.1 0.4 2.3 +16 H s 8.7 2.6 1.8 0.3 0.5 1.3 +17 H s 8.7 2.6 1.8 0.3 0.5 1.3 +18 H s 3.2 7.3 2.0 4.2 0.2 0.0 +19 H s 3.2 7.3 2.0 4.2 0.2 0.0 + + 54 55 56 57 58 59 + 0.62854 0.64348 0.68646 0.72098 0.78271 0.79795 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + -------- -------- -------- -------- -------- -------- + 0 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 0 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 0 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 1 C s 7.3 0.1 0.3 0.4 0.0 1.5 + 1 C px 0.0 4.6 4.3 0.1 0.2 12.4 + 1 C py 1.4 0.2 1.3 6.3 14.1 0.1 + 2 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 2 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 2 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 3 C s 0.2 0.7 0.3 2.0 0.0 2.1 + 3 C px 0.1 5.5 4.2 0.2 6.9 2.8 + 3 C py 1.9 1.1 1.0 1.3 3.0 7.3 + 4 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 4 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 4 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 5 C s 0.9 0.8 0.3 0.6 0.0 2.6 + 5 C px 1.8 3.4 5.8 1.3 6.7 2.5 + 5 C py 3.2 0.5 0.3 0.0 3.9 8.3 + 6 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 7 H s 0.6 1.4 0.0 0.0 0.0 2.1 + 8 H s 0.0 0.1 1.1 0.2 0.0 2.2 + 9 H s 0.0 0.1 1.1 0.2 0.0 2.2 +10 C s 0.6 1.5 1.6 3.4 0.7 0.2 +10 C px 8.5 2.5 12.1 3.3 1.5 3.9 +10 C py 1.8 8.2 1.2 12.6 6.0 0.0 +11 C s 0.6 1.5 1.6 3.4 0.7 0.2 +11 C px 8.5 2.5 12.1 3.3 1.5 3.9 +11 C py 1.8 8.2 1.2 12.6 6.0 0.0 +12 H s 3.5 3.2 0.5 1.0 0.7 0.1 +13 H s 3.5 3.2 0.5 1.0 0.7 0.1 +14 C s 0.3 0.8 2.2 4.6 1.7 0.1 +14 C px 3.5 9.5 0.2 6.1 2.0 0.0 +14 C py 7.3 0.3 10.7 6.2 2.4 1.3 +15 C s 0.3 0.8 2.2 4.6 1.7 0.1 +15 C px 3.5 9.5 0.2 6.1 2.0 0.0 +15 C py 7.3 0.3 10.7 6.2 2.4 1.3 +16 H s 4.0 2.3 2.2 0.0 0.1 0.5 +17 H s 4.0 2.3 2.2 0.0 0.1 0.5 +18 H s 3.3 3.4 0.3 0.4 0.1 0.1 +19 H s 3.3 3.4 0.3 0.4 0.1 0.1 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 1 C 6.0047 6.0000 -0.0047 3.9731 3.9731 -0.0000 + 2 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 3 C 6.0763 6.0000 -0.0763 3.9693 3.9693 -0.0000 + 4 C 6.0767 6.0000 -0.0767 3.9701 3.9701 0.0000 + 5 C 6.0767 6.0000 -0.0767 3.9701 3.9701 -0.0000 + 6 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 7 H 0.9224 1.0000 0.0776 0.9940 0.9940 -0.0000 + 8 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 9 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 10 C 6.0760 6.0000 -0.0760 3.9682 3.9682 0.0000 + 11 C 6.0760 6.0000 -0.0760 3.9682 3.9682 -0.0000 + 12 H 0.9237 1.0000 0.0763 0.9942 0.9942 0.0000 + 13 H 0.9237 1.0000 0.0763 0.9942 0.9942 -0.0000 + 14 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 15 C 6.1541 6.0000 -0.1541 3.9649 3.9649 0.0000 + 16 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 17 H 0.9242 1.0000 0.0758 0.9942 0.9942 0.0000 + 18 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + 19 H 0.9210 1.0000 0.0790 0.9938 0.9938 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 2-C ) : 1.3631 B( 0-C , 5-C ) : 1.3652 B( 0-C , 11-C ) : 1.0665 +B( 1-C , 3-C ) : 1.3631 B( 1-C , 4-C ) : 1.3652 B( 1-C , 10-C ) : 1.0665 +B( 2-C , 4-C ) : 1.4652 B( 2-C , 6-H ) : 0.9614 B( 3-C , 5-C ) : 1.4652 +B( 3-C , 7-H ) : 0.9614 B( 4-C , 5-C ) : 0.1022 B( 4-C , 8-H ) : 0.9595 +B( 5-C , 9-H ) : 0.9595 B( 10-C , 12-H ) : 0.9592 B( 10-C , 14-C ) : 1.9013 +B( 11-C , 13-H ) : 0.9592 B( 11-C , 15-C ) : 1.9013 B( 14-C , 16-H ) : 0.9664 +B( 14-C , 18-H ) : 0.9693 B( 15-C , 17-H ) : 0.9664 B( 15-C , 19-H ) : 0.9693 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.638 sec +Sum of individual times .... 2.499 sec ( 94.7%) + +Fock matrix formation .... 1.934 sec ( 73.3%) + XC integration .... 0.307 sec ( 15.9% of F) + Basis function eval. .... 0.163 sec ( 53.1% of XC) + Density eval. .... 0.038 sec ( 12.5% of XC) + XC-Functional eval. .... 0.040 sec ( 13.2% of XC) + XC-Potential eval. .... 0.032 sec ( 10.3% of XC) +Diagonalization .... 0.002 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.005 sec ( 0.2%) +Initial guess .... 0.102 sec ( 3.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.001 sec ( 0.0%) +SOSCF solution .... 0.001 sec ( 0.0%) +Grid generation .... 0.454 sec ( 17.2%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA TD-DFT/TDA CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... dvb_td.gbw +CI-vector output ... dvb_td.cis +Tamm-Dancoff approximation ... operative +CIS-Integral strategy ... AO-integrals +Integral handling ... AO integral Direct +Max. core memory used ... 512 MB +Reference state ... RHF +Generation of triplets ... on +Follow IRoot ... off +Number of operators ... 1 +Orbital ranges used for CIS calculation: + Operator 0: Orbitals 10... 34 to 35... 59 +XAS localization array: + Operator 0: Orbitals -1... -1 +------------------- +XC-INTEGRATION GRID +------------------- + +General Integration Accuracy IntAcc ... 3.670 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-50 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 11420 ( 0.0 sec) +# of grid points (after weights+screening) ... 10606 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 10606 +Total number of batches ... 178 +Average number of points per batch ... 59 +Average number of grid points per atom ... 530 +Average number of shells per batch ... 32.33 (80.82%) +Average number of basis functions per batch ... 51.89 (86.49%) +Average number of large shells per batch ... 26.61 (82.31%) +Average number of large basis fcns per batch ... 44.30 (85.38%) +Maximum spatial batch extension ... 3.59, 3.91, 30.56 au +Average spatial batch extension ... 0.55, 0.60, 1.57 au + + +--------------- +TD-DFT XC SETUP +--------------- + +DFT calculation ... on +Name of the grid file ... dvb_td.grid_cis.tmp +Exchange functional (TD-DFT) ... B88 + X-Alpha parameter XAlpha (TD-DFT) ... 0.666667 + Becke's b parameter XBeta (TD-DFT) ... 0.004200 +Correlation functional (TD-DFT) ... LYP + LDA part of GGA corr. LDAOpt (TD-DFT) ... VWN-5 +Hybrid DFT ... on + Exchange mixing (TD-DFT) ... 0.200 + GGA exch. scaling (TD-DFT) ... 0.720 + GGA corr. scaling (TD-DFT) ... 0.810 + +Building densities ... done +Calculating rho(r) on the grid ... done +Building xc-kernel on the grid ... done + *** TD-DFT CALCULATION INITIALIZED *** + + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 625 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 50 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 50 + + + ****Iteration 0**** + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 1 MB + Memory available ... 512 MB + Number of vectors per batch ... 512 + Number of batches ... 1 + Time for densities: 0.001 + Using LibInt in JK Direct + Time for J+K (Direct): 0.282 + Time for XC-Integration: 0.055 + Time for Sigma-Completion: 0.001 + Size of expansion space: 15 + Lowest Energy : 0.197132658558 + Maximum Energy change : 0.279431336942 (vector 4) + Maximum residual norm : 0.014788114454 + + ****Iteration 1**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for J+K (Direct): 0.212 + Time for XC-Integration: 0.026 + Time for Sigma-Completion: 0.000 + Size of expansion space: 20 + Lowest Energy : 0.196691302341 + Maximum Energy change : 0.018067359070 (vector 1) + Maximum residual norm : 0.000090421147 + + ****Iteration 2**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for J+K (Direct): 0.211 + Time for XC-Integration: 0.026 + Time for Sigma-Completion: 0.000 + Size of expansion space: 25 + Lowest Energy : 0.196686068655 + Maximum Energy change : 0.000185849465 (vector 1) + Maximum residual norm : 0.000003982494 + + ****Iteration 3**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for J+K (Direct): 0.218 + Time for XC-Integration: 0.026 + Time for Sigma-Completion: 0.000 + Size of expansion space: 30 + Lowest Energy : 0.196686042197 + Maximum Energy change : 0.000005196691 (vector 1) + Maximum residual norm : 0.000000097746 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_td.cis1 + + *** DAVIDSON DONE *** + +Total time for solving the CIS problem: 1.078sec + +------------------------------------ +TD-DFT/TDA EXCITED STATES (SINGLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.196686 au 5.352 eV 43167.6 cm**-1 + 33a -> 35a : 0.563723 (c= -0.75081502) + 34a -> 36a : 0.426027 (c= 0.65270750) + +STATE 2: E= 0.210307 au 5.723 eV 46157.0 cm**-1 + 32a -> 37a : 0.016157 (c= 0.12710909) + 33a -> 36a : 0.016653 (c= 0.12904490) + 34a -> 35a : 0.933873 (c= 0.96637110) + +STATE 3: E= 0.228729 au 6.224 eV 50200.3 cm**-1 + 32a -> 35a : 0.592376 (c= -0.76965979) + 34a -> 37a : 0.400940 (c= -0.63319832) + +STATE 4: E= 0.261252 au 7.109 eV 57338.1 cm**-1 + 31a -> 36a : 0.107563 (c= 0.32796846) + 33a -> 35a : 0.331992 (c= -0.57618761) + 33a -> 38a : 0.057008 (c= 0.23876372) + 34a -> 36a : 0.479204 (c= -0.69224593) + +STATE 5: E= 0.272502 au 7.415 eV 59807.2 cm**-1 + 32a -> 36a : 0.645508 (c= -0.80343543) + 33a -> 37a : 0.352743 (c= -0.59392160) + + + ******************************** + * Entering triplet calculation * + ******************************** + +------------------------ +DAVIDSON-DIAGONALIZATION +------------------------ + +Dimension of the eigenvalue problem ... 625 +Number of roots to be determined ... 5 +Maximum size of the expansion space ... 50 +Maximum number of iterations ... 100 +Convergence tolerance for the residual ... 1.000e-06 +Convergence tolerance for the energies ... 1.000e-06 +Orthogonality tolerance ... 1.000e-14 +Level Shift ... 0.000e+00 +Constructing the preconditioner ... o.k. +Building the initial guess ... o.k. +Number of trial vectors determined ... 50 + + + ****Iteration 0**** + <<< Triplet sigma vectors requested >>> + + Memory handling for direct AO based CIS: + Memory per vector needed ... 1 MB + Memory needed ... 1 MB + Memory available ... 512 MB + Number of vectors per batch ... 512 + Number of batches ... 1 + Time for densities: 0.001 + Using LibInt in JK Direct + Time for K (Direct): 0.223 + Time for XC-Integration: 0.056 + Time for Sigma-Completion: 0.001 + Size of expansion space: 15 + Lowest Energy : 0.121994056621 + Maximum Energy change : 0.195011300536 (vector 4) + Maximum residual norm : 0.002685596962 + + ****Iteration 1**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for K (Direct): 0.198 + Time for XC-Integration: 0.025 + Time for Sigma-Completion: 0.000 + Size of expansion space: 20 + Lowest Energy : 0.115262981712 + Maximum Energy change : 0.016627016541 (vector 1) + Maximum residual norm : 0.000068661960 + + ****Iteration 2**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for K (Direct): 0.197 + Time for XC-Integration: 0.025 + Time for Sigma-Completion: 0.000 + Size of expansion space: 25 + Lowest Energy : 0.115234990308 + Maximum Energy change : 0.000279615910 (vector 1) + Maximum residual norm : 0.000004104416 + + ****Iteration 3**** + Time for densities: 0.000 + Using LibInt in JK Direct + Time for K (Direct): 0.197 + Time for XC-Integration: 0.028 + Time for Sigma-Completion: 0.000 + Size of expansion space: 30 + Lowest Energy : 0.115234737049 + Maximum Energy change : 0.000013060364 (vector 1) + Maximum residual norm : 0.000000066664 + + *** CONVERGENCE OF RESIDUAL NORM REACHED *** + +Storing the converged CI vectors ... dvb_td.cis3 + + *** DAVIDSON DONE *** + +------------------------------------ +TD-DFT/TDA EXCITED STATES (TRIPLETS) +------------------------------------ + +the weight of the individual excitations are printed if larger than 1.0e-02 + +STATE 1: E= 0.115235 au 3.136 eV 25291.1 cm**-1 + 31a -> 38a : 0.016453 (c= 0.12827064) + 32a -> 37a : 0.058849 (c= -0.24258902) + 33a -> 36a : 0.029514 (c= 0.17179782) + 34a -> 35a : 0.888237 (c= 0.94246310) + +STATE 2: E= 0.155991 au 4.245 eV 34236.1 cm**-1 + 31a -> 37a : 0.056038 (c= 0.23672380) + 32a -> 35a : 0.521949 (c= 0.72246045) + 32a -> 38a : 0.045759 (c= -0.21391281) + 34a -> 37a : 0.365010 (c= -0.60416057) + +STATE 3: E= 0.173154 au 4.712 eV 38002.8 cm**-1 + 31a -> 36a : 0.010051 (c= 0.10025710) + 33a -> 35a : 0.701007 (c= 0.83726145) + 33a -> 38a : 0.012811 (c= 0.11318401) + 34a -> 36a : 0.263354 (c= 0.51318019) + +STATE 4: E= 0.182685 au 4.971 eV 40094.8 cm**-1 + 27a -> 37a : 0.014342 (c= 0.11975759) + 31a -> 35a : 0.092932 (c= -0.30484671) + 32a -> 37a : 0.025876 (c= -0.16086038) + 33a -> 36a : 0.762884 (c= -0.87343223) + 34a -> 35a : 0.013509 (c= 0.11623004) + 34a -> 36a : 0.016503 (c= -0.12846287) + 34a -> 38a : 0.050226 (c= -0.22411215) + +STATE 5: E= 0.194722 au 5.299 eV 42736.5 cm**-1 + 31a -> 36a : 0.010525 (c= 0.10259021) + 33a -> 35a : 0.282043 (c= -0.53107685) + 34a -> 36a : 0.698269 (c= 0.83562470) + + +----------------------------- +TD-DFT/TDA-EXCITATION SPECTRA +----------------------------- + +Center of mass = ( 0.0000, 0.0000, 0.0000) +Calculating the Dipole integrals ... done +Transforming integrals ... done +Calculating the Linear Momentum integrals ... done +Transforming integrals ... done +Calculating angular momentum integrals ... done +Transforming integrals ... done + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc T2 TX TY TZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43167.6 231.7 0.005629700 0.04293 -0.15576 -0.13665 -0.00000 + 2 46157.0 216.7 1.165369790 8.31192 2.83128 0.54387 0.00000 + 3 50200.3 199.2 0.000000000 0.00000 -0.00000 -0.00000 -0.00000 + 4 57338.1 174.4 0.220313769 1.26495 -0.26711 -1.09252 -0.00000 + 5 59807.2 167.2 0.000000000 0.00000 0.00000 0.00000 -0.00000 + 6 25291.1 395.4 spin forbidden (mult=3) + 7 34236.1 292.1 spin forbidden (mult=3) + 8 38002.8 263.1 spin forbidden (mult=3) + 9 40094.8 249.4 spin forbidden (mult=3) + 10 42736.5 234.0 spin forbidden (mult=3) + +----------------------------------------------------------------------------- + ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS +----------------------------------------------------------------------------- +State Energy Wavelength fosc P2 PX PY PZ + (cm-1) (nm) (au**2) (au) (au) (au) +----------------------------------------------------------------------------- + 1 43167.6 231.7 0.000205421 0.00006 0.00770 -0.00115 -0.00000 + 2 46157.0 216.7 0.086136273 0.02717 -0.16446 -0.01115 -0.00000 + 3 50200.3 199.2 0.000000000 0.00000 0.00000 0.00000 0.00000 + 4 57338.1 174.4 0.004865056 0.00191 0.01564 -0.04077 0.00000 + 5 59807.2 167.2 0.000000000 0.00000 -0.00000 0.00000 0.00000 + 6 25291.1 395.4 spin forbidden (mult=3) + 7 34236.1 292.1 spin forbidden (mult=3) + 8 38002.8 263.1 spin forbidden (mult=3) + 9 40094.8 249.4 spin forbidden (mult=3) + 10 42736.5 234.0 spin forbidden (mult=3) + +------------------------------------------------------------------- + CD SPECTRUM +------------------------------------------------------------------- +State Energy Wavelength R MX MY MZ + (cm-1) (nm) (1e40*cgs) (au) (au) (au) +------------------------------------------------------------------- + 1 43167.6 231.7 0.00000 0.00000 -0.00000 0.00000 + 2 46157.0 216.7 -0.00000 -0.00000 0.00000 0.00000 + 3 50200.3 199.2 0.00000 0.00000 -0.00000 -0.00706 + 4 57338.1 174.4 -0.00000 0.00000 0.00000 0.00000 + 5 59807.2 167.2 -0.00000 -0.00000 -0.00000 0.07934 + 6 25291.1 395.4 spin forbidden + 7 34236.1 292.1 spin forbidden + 8 38002.8 263.1 spin forbidden + 9 40094.8 249.4 spin forbidden + 10 42736.5 234.0 spin forbidden + +Total run time: 2.221 sec + + *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** + +----------------------- +CIS/TD-DFT TOTAL ENERGY +----------------------- + + E(SCF) = -382.050758040 Eh + DE(CIS) = 0.196686042 Eh (Root 1) + ----------------------------- --------- + E(tot) = -381.854071997 Eh + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -381.854071997449 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... dvb_td.gbw +Electron density file ... dvb_td.scfp +The origin for moment calculation is the CENTER OF MASS = ( 0.000000, 0.000000 0.000000) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.00000 -0.00000 0.00000 +Nuclear contribution : 0.00000 0.00000 0.00000 + ----------------------------------------- +Total Dipole Moment : -0.00000 -0.00000 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 0.00000 +Magnitude (Debye) : 0.00000 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.153923 0.022856 0.019901 +Rotational constants in MHz : 4614.497946 685.205544 596.614430 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000000 -0.000000 0.000000 +x,y,z [Debye]: 0.000000 -0.000000 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 7.227 sec (= 0.120 min) +GTO integral calculation ... 0.723 sec (= 0.012 min) 10.0 % +SCF iterations ... 3.189 sec (= 0.053 min) 44.1 % +CIS module ... 3.315 sec (= 0.055 min) 45.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 7 seconds 872 msec diff --git a/ORCA/ORCA4.2/water_ccsd.inp b/ORCA/ORCA4.2/water_ccsd.inp new file mode 100644 index 0000000..dcbcc84 --- /dev/null +++ b/ORCA/ORCA4.2/water_ccsd.inp @@ -0,0 +1,7 @@ +! ccsd sto-3g noautostart + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.2/water_ccsd.out b/ORCA/ORCA4.2/water_ccsd.out new file mode 100644 index 0000000..9854f83 --- /dev/null +++ b/ORCA/ORCA4.2/water_ccsd.out @@ -0,0 +1,855 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_ccsd.inp +| 1> ! ccsd sto-3g noautostart +| 2> +| 3> *xyz 0 1 +| 4> O 1.784914 1.262422 0.511985 +| 5> H 2.648237 1.072929 0.131631 +| 6> H 1.183168 1.256816 -0.238835 +| 7> * +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_ccsd + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.000 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.54 (90.74%) +Average number of basis functions per batch ... 6.50 (92.86%) +Average number of large shells per batch ... 4.37 (96.33%) +Average number of large basis fcns per batch ... 6.33 (97.44%) +Maximum spatial batch extension ... 15.12, 21.59, 19.73 au +Average spatial batch extension ... 4.82, 6.08, 4.99 au + +Time for grid setup = 0.008 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_ccsd.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd.scfp) **** + **** ENERGY FILE WAS UPDATED (water_ccsd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (water_ccsd.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.382 sec +Sum of individual times .... 0.301 sec ( 78.7%) + +Fock matrix formation .... 0.235 sec ( 61.6%) +Diagonalization .... 0.000 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.000 sec ( 0.1%) +Initial guess .... 0.057 sec ( 14.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.1%) +SOSCF solution .... 0.000 sec ( 0.0%) + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... OFF +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.010 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.030 ms/b) +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.001 sec +Reference energy ... -74.963574242 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 150 b 0 skpd 0.000 s ( 0.002 ms/b) +: 60 b 0 skpd 0.000 s ( 0.004 ms/b) +: 15 b 0 skpd 0.000 s ( 0.008 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.000 sec) +Integral sorting ... ok ( 0.000 sec) + +------------------ +CLOSED SHELL GUESS +------------------ + +Initial guess performed in 0.000 sec +E(0) ... -74.963574242 +E(MP2) ... -0.035800129 +Initial E(tot) ... -74.999374371 + ... 0.013348790 +Number of pairs included ... 10 +Total number of pairs ... 10 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 48 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -74.999374371 -0.035800129 0.000000000 0.040406831 0.00 + *** Turning on DIIS *** + 1 -75.008194425 -0.044620183 -0.008820054 0.014339480 0.00 + 2 -75.012989561 -0.049415319 -0.004795136 0.002527443 0.00 + 3 -75.013415028 -0.049840786 -0.000425467 0.000791144 0.00 + 4 -75.013474822 -0.049900579 -0.000059794 0.000277750 0.00 + 5 -75.013485071 -0.049910829 -0.000010249 0.000082350 0.00 + 6 -75.013487814 -0.049913571 -0.000002743 0.000011706 0.00 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -74.963574242 +E(CORR) ... -0.049913571 +E(TOT) ... -75.013487814 +Singles Norm **1/2 ... 0.013928689 +T1 diagnostic ... 0.004924535 + +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.078651 + 3-> 5 2-> 6 0.047955 + 3-> 5 3-> 5 0.047346 + 2-> 5 2-> 5 0.044037 + 3-> 6 3-> 6 0.042375 + 3-> 6 2-> 5 0.035283 + 3-> 5 1-> 5 0.033436 + 1-> 5 1-> 5 0.032387 + 2-> 6 1-> 5 0.031433 + 4-> 5 4-> 5 0.026183 + 2-> 5 1-> 6 0.020657 + 1-> 6 1-> 6 0.016722 + 3-> 5 -1-> -1 0.013552 + 4-> 6 4-> 6 0.010724 + 3-> 6 1-> 6 0.003653 + 2-> 6 -1-> -1 0.003215 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Trace of internal density part = -0.054440119 +Trace of external density part = 0.054440119 +NORM = 1.027414068 sqrt= 1.013614358 +W(HF) = 0.973317411 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... water_ccsd.mdcip +BaseName (.gbw .S,...) ... water_ccsd + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.329397 + 1 H : 0.164693 + 2 H : 0.164703 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.836712 s : 3.836712 + pz : 1.419556 p : 4.492684 + px : 1.103950 + py : 1.969178 + 1 H s : 0.835307 s : 0.835307 + 2 H s : 0.835297 s : 0.835297 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.222996 + 1 H : 0.111495 + 2 H : 0.111500 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.686201 s : 3.686201 + pz : 1.435237 p : 4.536794 + px : 1.131541 + py : 1.970017 + 1 H s : 0.888505 s : 0.888505 + 2 H s : 0.888500 s : 0.888500 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3294 8.0000 -0.3294 1.9292 1.8202 0.1090 + 1 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + 2 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9101 B( 0-O , 2-H ) : 0.9101 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.096 sec + +Fock Matrix Formation ... 0.001 sec ( 0.8%) +Initial Guess ... 0.000 sec ( 0.0%) +DIIS Solver ... 0.000 sec ( 0.3%) +State Vector Update ... 0.000 sec ( 0.0%) +Sigma-vector construction ... 0.005 sec ( 5.7%) + Fock-dressing ... 0.003 sec ( 53.7% of sigma) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.013487813642 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd.gbw +Electron density file ... water_ccsd.scfp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd.gbw +Electron density file ... water_ccsd.mdcip +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.07774 0.05797 0.33609 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.13999 -0.10442 -0.60545 + ----------------------------------------- +Magnitude (a.u.) : 0.63014 +Magnitude (Debye) : 1.60168 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000016 -0.630137 0.000000 +x,y,z [Debye]: 0.000040 -1.601682 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 0.648 sec (= 0.011 min) +GTO integral calculation ... 0.111 sec (= 0.002 min) 17.2 % +SCF iterations ... 0.410 sec (= 0.007 min) 63.3 % +MDCI module ... 0.126 sec (= 0.002 min) 19.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 829 msec diff --git a/ORCA/ORCA4.2/water_ccsd_t.inp b/ORCA/ORCA4.2/water_ccsd_t.inp new file mode 100644 index 0000000..5d0531b --- /dev/null +++ b/ORCA/ORCA4.2/water_ccsd_t.inp @@ -0,0 +1,7 @@ +! ccsd(t) sto-3g noautostart + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.2/water_ccsd_t.out b/ORCA/ORCA4.2/water_ccsd_t.out new file mode 100644 index 0000000..47b88b5 --- /dev/null +++ b/ORCA/ORCA4.2/water_ccsd_t.out @@ -0,0 +1,884 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_ccsd_t.inp +| 1> ! ccsd(t) sto-3g noautostart +| 2> +| 3> *xyz 0 1 +| 4> O 1.784914 1.262422 0.511985 +| 5> H 2.648237 1.072929 0.131631 +| 6> H 1.183168 1.256816 -0.238835 +| 7> * +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_ccsd_t + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.54 (90.74%) +Average number of basis functions per batch ... 6.50 (92.86%) +Average number of large shells per batch ... 4.37 (96.33%) +Average number of large basis fcns per batch ... 6.33 (97.44%) +Maximum spatial batch extension ... 15.12, 21.59, 19.73 au +Average spatial batch extension ... 4.82, 6.08, 4.99 au + +Time for grid setup = 0.008 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_ccsd_t.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd_t.scfp) **** + **** ENERGY FILE WAS UPDATED (water_ccsd_t.en.tmp) **** + **** THE GBW FILE WAS UPDATED (water_ccsd_t.gbw) **** + **** DENSITY FILE WAS UPDATED (water_ccsd_t.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 -0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.461 sec +Sum of individual times .... 0.367 sec ( 79.6%) + +Fock matrix formation .... 0.301 sec ( 65.4%) +Diagonalization .... 0.000 sec ( 0.1%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.000 sec ( 0.1%) +Initial guess .... 0.056 sec ( 12.2%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.1%) +SOSCF solution .... 0.000 sec ( 0.0%) + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.002 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.005 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.011 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.034 ms/b) +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.001 sec +Reference energy ... -74.963574242 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 150 b 0 skpd 0.000 s ( 0.002 ms/b) +: 60 b 0 skpd 0.000 s ( 0.004 ms/b) +: 15 b 0 skpd 0.000 s ( 0.008 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.000 sec) +Integral sorting ... ok ( 0.000 sec) + +------------------ +CLOSED SHELL GUESS +------------------ + +Initial guess performed in 0.000 sec +E(0) ... -74.963574242 +E(MP2) ... -0.035800129 +Initial E(tot) ... -74.999374371 + ... 0.013348790 +Number of pairs included ... 10 +Total number of pairs ... 10 + +------------------------------------------------ + RHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 48 + +Iter E(tot) E(Corr) Delta-E Residual Time + 0 -74.999374371 -0.035800129 0.000000000 0.040406831 0.00 + *** Turning on DIIS *** + 1 -75.008194425 -0.044620183 -0.008820054 0.014339480 0.00 + 2 -75.012989561 -0.049415319 -0.004795136 0.002527443 0.00 + 3 -75.013415028 -0.049840786 -0.000425467 0.000791144 0.00 + 4 -75.013474822 -0.049900579 -0.000059794 0.000277750 0.00 + 5 -75.013485071 -0.049910829 -0.000010249 0.000082350 0.00 + 6 -75.013487814 -0.049913571 -0.000002743 0.000011706 0.00 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -74.963574242 +E(CORR) ... -0.049913571 +E(TOT) ... -75.013487814 +Singles Norm **1/2 ... 0.013928689 +T1 diagnostic ... 0.004924535 + +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.078651 + 3-> 5 2-> 6 0.047955 + 3-> 5 3-> 5 0.047346 + 2-> 5 2-> 5 0.044037 + 3-> 6 3-> 6 0.042375 + 3-> 6 2-> 5 0.035283 + 3-> 5 1-> 5 0.033436 + 1-> 5 1-> 5 0.032387 + 2-> 6 1-> 5 0.031433 + 4-> 5 4-> 5 0.026183 + 2-> 5 1-> 6 0.020657 + 1-> 6 1-> 6 0.016722 + 3-> 5 -1-> -1 0.013552 + 4-> 6 4-> 6 0.010724 + 3-> 6 1-> 6 0.003653 + 2-> 6 -1-> -1 0.003215 + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Trace of internal density part = -0.054440119 +Trace of external density part = 0.054440119 +---------------------- +RHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + +Triples Correction (T) ... -0.000068496 +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.000068496 + +Final correlation energy ... -0.049982067 +E(CCSD) ... -75.013487814 +E(CCSD(T)) ... -75.013556310 + +NORM = 1.027414068 sqrt= 1.013614358 +W(HF) = 0.973317411 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... water_ccsd_t.mdcip +BaseName (.gbw .S,...) ... water_ccsd_t + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.329397 + 1 H : 0.164693 + 2 H : 0.164703 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.836712 s : 3.836712 + pz : 1.419556 p : 4.492684 + px : 1.103950 + py : 1.969178 + 1 H s : 0.835307 s : 0.835307 + 2 H s : 0.835297 s : 0.835297 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.222996 + 1 H : 0.111495 + 2 H : 0.111500 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.686201 s : 3.686201 + pz : 1.435237 p : 4.536794 + px : 1.131541 + py : 1.970017 + 1 H s : 0.888505 s : 0.888505 + 2 H s : 0.888500 s : 0.888500 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3294 8.0000 -0.3294 1.9292 1.8202 0.1090 + 1 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + 2 H 0.8353 1.0000 0.1647 0.9729 0.9206 0.0523 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9101 B( 0-O , 2-H ) : 0.9101 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.084 sec + +Fock Matrix Formation ... 0.001 sec ( 1.0%) +Initial Guess ... 0.000 sec ( 0.0%) +DIIS Solver ... 0.000 sec ( 0.3%) +State Vector Update ... 0.000 sec ( 0.0%) +Sigma-vector construction ... 0.004 sec ( 4.4%) + Fock-dressing ... 0.002 sec ( 54.2% of sigma) +Total Time for computing (T) ... 0.000 sec ( 0.1% of ALL) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.013556309605 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd_t.gbw +Electron density file ... water_ccsd_t.scfp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_ccsd_t.gbw +Electron density file ... water_ccsd_t.mdcip +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.07774 0.05797 0.33609 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.13999 -0.10442 -0.60545 + ----------------------------------------- +Magnitude (a.u.) : 0.63014 +Magnitude (Debye) : 1.60168 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000016 -0.630137 0.000000 +x,y,z [Debye]: 0.000040 -1.601682 0.000000 + + + +Timings for individual modules: + +Sum of individual times ... 0.739 sec (= 0.012 min) +GTO integral calculation ... 0.126 sec (= 0.002 min) 17.1 % +SCF iterations ... 0.492 sec (= 0.008 min) 66.6 % +MDCI module ... 0.121 sec (= 0.002 min) 16.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 928 msec diff --git a/ORCA/ORCA4.2/water_mp2.inp b/ORCA/ORCA4.2/water_mp2.inp new file mode 100644 index 0000000..8763c65 --- /dev/null +++ b/ORCA/ORCA4.2/water_mp2.inp @@ -0,0 +1,11 @@ +! MP2 STO-3G + +%pal nprocs 4 end + +%scf ConvForced True end + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.2/water_mp2.out b/ORCA/ORCA4.2/water_mp2.out new file mode 100644 index 0000000..1a88baa --- /dev/null +++ b/ORCA/ORCA4.2/water_mp2.out @@ -0,0 +1,641 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: No MP2 level density has been requested! + To caclulate MP2 level properties use + %mp2 Density relaxed end + or + %mp2 Density unrelaxed end + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_mp2.inp +| 1> ! MP2 STO-3G +| 2> +| 3> %pal nprocs 4 end +| 4> +| 5> %scf ConvForced True end +| 6> +| 7> *xyz 0 1 +| 8> O 1.784914 1.262422 0.511985 +| 9> H 2.648237 1.072929 0.131631 +| 10> H 1.183168 1.256816 -0.238835 +| 11> * +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_mp2 + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.035 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.042 sec +Total time needed ... 0.078 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.40 (88.00%) +Average number of basis functions per batch ... 6.27 (89.52%) +Average number of large shells per batch ... 4.33 (98.48%) +Average number of large basis fcns per batch ... 6.20 (98.94%) +Maximum spatial batch extension ... 15.12, 16.41, 14.11 au +Average spatial batch extension ... 1.41, 1.49, 1.38 au + +Time for grid setup = 0.037 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_mp2.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp2.scfp) **** + **** ENERGY FILE WAS UPDATED (water_mp2.en.tmp) **** + **** THE GBW FILE WAS UPDATED (water_mp2.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp2.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.901 sec +Sum of individual times .... 0.607 sec ( 67.4%) + +Fock matrix formation .... 0.399 sec ( 44.3%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.001 sec ( 0.1%) +Initial guess .... 0.169 sec ( 18.8%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.000 sec ( 0.0%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +Freezing NCore=2 chemical core electrons + +---------- +MP2 ENERGY (disk based algorithm) +---------- + +Dimension of the basis ... 7 +Memory devoted to MP2 ... 256 MB +Data format for buffers ... DOUBLE +Compression type for matrix containers ... UNCOMPRESSED + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... one-operator +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... OFF +Generation of integrals (i,mue|a,nue) ... OFF +Dimension of the basis ... 7 +Number of internal MOs ... 4 ( 1- 4) +Pair cutoff ... 1.000e-11 Eh +Number of AO pairs in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 684784 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK ( 0.00 GB; CompressionRatio= 0.72) +Collecting buffer AOK +Number of MO pairs included in the trafo ... 10 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +IBATCH = 1 of 1 +Closing buffer KAO ( 0.00 GB; CompressionRatio= 0.97) +Collecting buffer KAO +Process 2: Internal MO 3 +N(AO-Batches) Done ... 50 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 0.105 sec +AO-integral generation ... 0.000 sec +Half transformation ... 0.094 sec +K-integral sorting ... 0.011 sec + +Finished integral transformation - now doing MP2 part + +OPERATOR COMBINATION 0 0: ij=( 1.. 4, 1.. 4) +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.035799716 Eh +----------------------------------------------- + + +------- +TIMINGS +------- +Total time : 0.264 sec +Integral trafo : 0.105 sec ( 40.0%) +K(i,j) : 0.000 sec ( 0.0%) +T(i,j) : 0.000 sec ( 0.0%) + +--------------------------------------- +MP2 TOTAL ENERGY: -74.999373814 Eh +--------------------------------------- + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -74.999373813841 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + + WARNING: The energy has been calculated at the MP2 level but the densities + used in the property calculations are still SCF densities + MP2 response densities have not been calculated + use %mp2 Density relaxed end + or %mp2 Density unrelaxed end + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_mp2.gbw +Electron density file ... water_mp2.scfp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + +Timings for individual modules: + +Sum of individual times ... 18.533 sec (= 0.309 min) +GTO integral calculation ... 7.032 sec (= 0.117 min) 37.9 % +SCF iterations ... 6.652 sec (= 0.111 min) 35.9 % +MP2 module ... 4.849 sec (= 0.081 min) 26.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 22 seconds 677 msec diff --git a/ORCA/ORCA4.2/water_mp3.inp b/ORCA/ORCA4.2/water_mp3.inp new file mode 100644 index 0000000..590ed65 --- /dev/null +++ b/ORCA/ORCA4.2/water_mp3.inp @@ -0,0 +1,11 @@ +! MP3 STO-3G + +%pal nprocs 4 end + +%scf ConvForced True end + +*xyz 0 1 + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 +* diff --git a/ORCA/ORCA4.2/water_mp3.out b/ORCA/ORCA4.2/water_mp3.out new file mode 100644 index 0000000..de6bd2f --- /dev/null +++ b/ORCA/ORCA4.2/water_mp3.out @@ -0,0 +1,720 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 4.2.0 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLED + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM Hessian, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : AUTO-CI + Lucas Lang : DCDCAS + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, + C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel, MM, QM/MM, CI optimization + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 4.2.3 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +----- Orbital basis set information ----- +Your calculation utilizes the basis: STO-3G + H-Ne : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969). + Na-Ar : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970). + K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980). + Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = water_mp3.inp +| 1> ! MP3 STO-3G +| 2> +| 3> %pal nprocs 4 end +| 4> +| 5> %scf ConvForced True end +| 6> +| 7> *xyz 0 1 +| 8> O 1.784914 1.262422 0.511985 +| 9> H 2.648237 1.072929 0.131631 +| 10> H 1.183168 1.256816 -0.238835 +| 11> * +| 12> +| 13> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 1.784914 1.262422 0.511985 + H 2.648237 1.072929 0.131631 + H 1.183168 1.256816 -0.238835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 3.372999 2.385632 0.967511 + 1 H 1.0000 0 1.008 5.004443 2.027542 0.248747 + 2 H 1.0000 0 1.008 2.235863 2.375038 -0.451333 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 0.962238725418 0.00000000 0.00000000 + H 1 2 0 0.962216372835 104.56643206 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000000000 0.00000000 0.00000000 + H 1 0 0 1.818367666493 0.00000000 0.00000000 + H 1 2 0 1.818325426233 104.56643206 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0O basis set group => 1 +Atom 1H basis set group => 2 +Atom 2H basis set group => 2 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 15 + # of primitive gaussian functions ... 21 + # of contracted shells ... 5 + # of contracted basis functions ... 7 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + +------------------------------ INTEGRAL EVALUATION ---------------------------- + + + * One electron integrals + Pre-screening matrix ... done + Shell pair data ... done ( 0.000 sec) + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... water_mp3 + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 10 + Basis Dimension Dim .... 7 + Nuclear Repulsion ENuc .... 9.1468129872 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.455e-01 +Time for diagonalization ... 0.000 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 3304 ( 0.0 sec) +# of grid points (after weights+screening) ... 3279 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.0 sec + +Total number of grid points ... 3279 +Total number of batches ... 53 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1093 +Average number of shells per batch ... 4.40 (88.00%) +Average number of basis functions per batch ... 6.27 (89.52%) +Average number of large shells per batch ... 4.33 (98.48%) +Average number of large basis fcns per batch ... 6.20 (98.94%) +Maximum spatial batch extension ... 15.12, 16.41, 14.11 au +Average spatial batch extension ... 1.41, 1.49, 1.38 au + +Time for grid setup = 0.007 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -74.9043980748 0.000000000000 0.07435289 0.01858003 0.1929599 0.7000 + 1 -74.9223395594 -0.017941484567 0.06240773 0.01591093 0.1422352 0.7000 + ***Turning on DIIS*** + 2 -74.9350030044 -0.012663445047 0.14873057 0.03818335 0.0989798 0.0000 + 3 -74.9406580038 -0.005654999422 0.01233754 0.00244052 0.0076985 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 4 -74.95946282 -0.0188048117 0.002948 0.002948 0.005581 0.000960 + *** Restarting incremental Fock matrix formation *** + 5 -74.96357318 -0.0041103623 0.000572 0.000393 0.001634 0.000306 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -74.96357410 Eh -2039.86256 eV + +Components: +Nuclear Repulsion : 9.14681299 Eh 248.89744 eV +Electronic Energy : -84.11038709 Eh -2288.75999 eV +One Electron Energy: -122.28764576 Eh -3327.61601 eV +Two Electron Energy: 38.17725867 Eh 1038.85602 eV + +Virial components: +Potential Energy : -149.54075322 Eh -4069.21077 eV +Kinetic Energy : 74.57717912 Eh 2029.34821 eV +Virial Ratio : 2.00518114 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.2023e-07 Tolerance : 1.0000e-06 + Last MAX-Density change ... 8.6322e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 1.8081e-04 Tolerance : 1.0000e-06 + Last Orbital Gradient ... 1.8631e-04 Tolerance : 5.0000e-05 + Last Orbital Rotation ... 2.7907e-04 Tolerance : 5.0000e-05 + + **** THE GBW FILE WAS UPDATED (water_mp3.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp3.scfp) **** + **** ENERGY FILE WAS UPDATED (water_mp3.en.tmp) **** + **** THE GBW FILE WAS UPDATED (water_mp3.gbw) **** + **** DENSITY FILE WAS UPDATED (water_mp3.scfp) **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.242233 -550.8192 + 1 2.0000 -1.265747 -34.4427 + 2 2.0000 -0.615339 -16.7442 + 3 2.0000 -0.452291 -12.3075 + 4 2.0000 -0.390844 -10.6354 + 5 0.0000 0.600569 16.3423 + 6 0.0000 0.736617 20.0444 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.361723 + 1 H : 0.180857 + 2 H : 0.180866 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.828439 s : 3.828439 + pz : 1.449933 p : 4.533284 + px : 1.111652 + py : 1.971699 + 1 H s : 0.819143 s : 0.819143 + 2 H s : 0.819134 s : 0.819134 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : -0.250698 + 1 H : 0.125347 + 2 H : 0.125351 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.675400 s : 3.675400 + pz : 1.463598 p : 4.575298 + px : 1.139222 + py : 1.972478 + 1 H s : 0.874653 s : 0.874653 + 2 H s : 0.874649 s : 0.874649 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3617 8.0000 -0.3617 1.9097 1.9097 0.0000 + 1 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + 2 H 0.8191 1.0000 0.1809 0.9673 0.9673 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-H ) : 0.9549 B( 0-O , 2-H ) : 0.9549 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.185 sec +Sum of individual times .... 0.894 sec ( 75.4%) + +Fock matrix formation .... 0.703 sec ( 59.3%) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.000 sec ( 0.0%) +Population analysis .... 0.013 sec ( 1.1%) +Initial guess .... 0.157 sec ( 13.3%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.000 sec ( 0.0%) +SOSCF solution .... 0.013 sec ( 1.1%) + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 256.00 MB +Memory needed for S+T ... 0.00 MB +Memory needed for J+K ... 0.00 MB +Memory needed for DIIS ... 0.01 MB +Memory needed for 3-ext ... 0.00 MB +Memory needed for 4-ext ... 0.00 MB +Memory needed for triples ... 0.00 MB + -> Final InCoreLevel ... 5 + +Wavefunction type +----------------- +Correlation treatment ... MP +Order of perturbation theory ... 3 +Single excitations ... OFF +Orbital optimization ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... OFF +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (2 el) +Reference Wavefunction ... RHF + Internal Orbitals: 1 ... 4 ( 4 MO's/ 8 electrons) + Virtual Orbitals: 5 ... 6 ( 2 MO's ) +Number of AO's ... 7 +Number of electrons ... 10 +Number of correlated electrons ... 8 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 2.500e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 256 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +CLOSED-SHELL FOCK OPERATOR +-------------------------- + +: 55 b 0 skpd ( 0.0%) 0.000 s ( 0.001 ms/b) +: 40 b 0 skpd ( 0.0%) 0.000 s ( 0.002 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.007 ms/b) +: 10 b 0 skpd ( 0.0%) 0.000 s ( 0.003 ms/b) +: 4 b 0 skpd ( 0.0%) 0.000 s ( 0.014 ms/b) +: 1 b 0 skpd ( 0.0%) 0.000 s ( 0.041 ms/b) +Recanonicalizing the internal orbitals +: : Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.100 sec +Reference energy ... -74.963574242 + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... one-operator +Dimension of the basis ... 7 +Number of internal MOs ... 6 (1-6) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 28 +Total Number of distinct AO pairs ... 28 +Memory devoted for trafo ... 256.0 MB +Max. Number of MO pairs treated together ... 1198372 +Max. Number of MOs treated per batch ... 171196 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 150 b 0 skpd 0.000 s ( 0.002 ms/b) + 60 b 0 skpd 0.000 s ( 0.003 ms/b) + 15 b 0 skpd 0.000 s ( 0.017 ms/b) +Closing buffer AOJ ( 0.00 GB; CompressionRatio= 0.93) +Collecting buffer AOJ + ... done with AO integral generation +Number of MO pairs included in the trafo ... 21 + ... Now sorting integrals +IBATCH = 1 of 1 +Closing buffer JAO ( 0.00 GB; CompressionRatio= 0.95) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.001 sec +AO-integral generation ... 0.001 sec +Half transformation ... 0.000 sec +J-integral sorting ... 0.000 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (pq|rs) ... ok ( 0.000 sec) +Integral sorting ... : ok ( 0.013 sec) + +---------------------- +MOELLER-PLESSET THEORY +---------------------- + +Making MP2 energy and amplitudes ... 0.011 sec +Number of amplitudes ... 40 +Forming H*T(1) ... 0.096 sec +E(MP2) = -74.999374371 EC(MP2)= -0.035800129 +E(MP3) = -75.009120635 EC(MP3)= -0.045546392 E3= -0.009746263 +------------------ +LARGEST AMPLITUDES +------------------ + 2-> 6 2-> 6 0.056463 + 3-> 5 3-> 5 0.032998 + 3-> 5 2-> 6 0.032905 + 2-> 5 2-> 5 0.029259 + 3-> 6 3-> 6 0.029020 + 1-> 5 1-> 5 0.027235 + 2-> 6 1-> 5 0.023787 + 3-> 5 1-> 5 0.020917 + 4-> 5 4-> 5 0.019394 + 3-> 6 2-> 5 0.018627 + 1-> 6 1-> 6 0.015510 + 2-> 5 1-> 6 0.010933 + 4-> 6 4-> 6 0.010815 + 3-> 6 1-> 6 0.005239 + 3-> 5 2-> 5 0.000005 + 3-> 6 2-> 6 0.000004 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 0.445 sec + +Fock Matrix Formation ... 0.100 sec ( 22.4%) +Initial Guess ... 0.011 sec ( 2.4%) +Sigma-vector construction ... 0.096 sec ( 21.6%) + (2-ext Fock) ... 0.049 sec ( 51.0% of sigma) + (4-ext) ... 0.011 sec ( 11.6% of sigma) + Pair energies ... 0.014 sec ( 14.5% of sigma) + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -75.009120634600 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... water_mp3.gbw +Electron density file ... water_mp3.scfp +The origin for moment calculation is the CENTER OF MASS = ( 3.400657, 2.365003 0.847905) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -0.06749 0.05033 0.29178 +Nuclear contribution : 0.21773 -0.16239 -0.94154 + ----------------------------------------- +Total Dipole Moment : 0.15024 -0.11207 -0.64976 + ----------------------------------------- +Magnitude (a.u.) : 0.67625 +Magnitude (Debye) : 1.71890 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 27.172637 14.432751 9.426085 +Rotational constants in MHz : 814615.168427 432682.991980 282586.906303 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000020 -0.676253 -0.000000 +x,y,z [Debye]: 0.000051 -1.718900 -0.000001 + + + +Timings for individual modules: + +Sum of individual times ... 10.467 sec (= 0.174 min) +GTO integral calculation ... 2.931 sec (= 0.049 min) 28.0 % +SCF iterations ... 2.776 sec (= 0.046 min) 26.5 % +MDCI module ... 4.760 sec (= 0.079 min) 45.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 11 seconds 901 msec diff --git a/regressionfiles.yaml b/regressionfiles.yaml index eb26f71..02447ca 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -750,6 +750,62 @@ regressions: - loc_entry: ORCA/ORCA4.1/porphine.out - loc_entry: ORCA/ORCA4.1/raw_failed_run_from_issue_426.out - loc_entry: ORCA/ORCA4.1/single_atom_freq.out + - loc_entry: ORCA/ORCA4.1/Trp_polar.out + - loc_entry: ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out + - loc_entry: ORCA/ORCA4.1/dvb_gopt.inp + - loc_entry: ORCA/ORCA4.1/dvb_gopt.out + - loc_entry: ORCA/ORCA4.1/dvb_ir.inp + - loc_entry: ORCA/ORCA4.1/dvb_ir.out + - loc_entry: ORCA/ORCA4.1/dvb_nmr.inp + - loc_entry: ORCA/ORCA4.1/dvb_nmr.out + - loc_entry: ORCA/ORCA4.1/dvb_raman.inp + - loc_entry: ORCA/ORCA4.1/dvb_raman.out + - loc_entry: ORCA/ORCA4.1/dvb_rocis.inp + - loc_entry: ORCA/ORCA4.1/dvb_rocis.out + - loc_entry: ORCA/ORCA4.1/dvb_sp.inp + - loc_entry: ORCA/ORCA4.1/dvb_sp.out + - loc_entry: ORCA/ORCA4.1/dvb_sp_un.inp + - loc_entry: ORCA/ORCA4.1/dvb_sp_un.out + - loc_entry: ORCA/ORCA4.1/dvb_td.inp + - loc_entry: ORCA/ORCA4.1/dvb_td.out + - loc_entry: ORCA/ORCA4.1/water_ccsd.inp + - loc_entry: ORCA/ORCA4.1/water_ccsd.out + - loc_entry: ORCA/ORCA4.1/water_ccsd_t.inp + - loc_entry: ORCA/ORCA4.1/water_ccsd_t.out + - loc_entry: ORCA/ORCA4.1/water_mp2.inp + - loc_entry: ORCA/ORCA4.1/water_mp2.out + - loc_entry: ORCA/ORCA4.1/water_mp3.inp + - loc_entry: ORCA/ORCA4.1/water_mp3.out + - loc_entry: ORCA/ORCA4.2/Trp_polar.out + - loc_entry: ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out + - loc_entry: ORCA/ORCA4.2/dvb_gopt.inp + - loc_entry: ORCA/ORCA4.2/dvb_gopt.out + - loc_entry: ORCA/ORCA4.2/dvb_ir.inp + - loc_entry: ORCA/ORCA4.2/dvb_ir.out + - loc_entry: ORCA/ORCA4.2/dvb_nmr.inp + - loc_entry: ORCA/ORCA4.2/dvb_nmr.out + - loc_entry: ORCA/ORCA4.2/dvb_raman.inp + - loc_entry: ORCA/ORCA4.2/dvb_raman.out + - loc_entry: ORCA/ORCA4.2/dvb_rocis.inp + - loc_entry: ORCA/ORCA4.2/dvb_rocis.out + - loc_entry: ORCA/ORCA4.2/dvb_scan.inp + - loc_entry: ORCA/ORCA4.2/dvb_scan.out + - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.inp + - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.out + - loc_entry: ORCA/ORCA4.2/dvb_sp.inp + - loc_entry: ORCA/ORCA4.2/dvb_sp.out + - loc_entry: ORCA/ORCA4.2/dvb_sp_un.inp + - loc_entry: ORCA/ORCA4.2/dvb_sp_un.out + - loc_entry: ORCA/ORCA4.2/dvb_td.inp + - loc_entry: ORCA/ORCA4.2/dvb_td.out + - loc_entry: ORCA/ORCA4.2/water_ccsd.inp + - loc_entry: ORCA/ORCA4.2/water_ccsd.out + - loc_entry: ORCA/ORCA4.2/water_ccsd_t.inp + - loc_entry: ORCA/ORCA4.2/water_ccsd_t.out + - loc_entry: ORCA/ORCA4.2/water_mp2.inp + - loc_entry: ORCA/ORCA4.2/water_mp2.out + - loc_entry: ORCA/ORCA4.2/water_mp3.inp + - loc_entry: ORCA/ORCA4.2/water_mp3.out - loc_entry: ORCA/ORCA4.2/947.out - loc_entry: ORCA/ORCA4.2/MP2-gradient.out - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt From 9b737e0bdbd9f6583bbd7798e48093286aa64e12 Mon Sep 17 00:00:00 2001 From: oliver-s-lee Date: Mon, 20 Jan 2025 16:46:47 +0000 Subject: [PATCH 2/3] Fixed order --- regressionfiles.yaml | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 02447ca..e27a401 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -746,10 +746,6 @@ regressions: - loc_entry: ORCA/ORCA4.0/miniprint.out - loc_entry: ORCA/ORCA4.1/725.out - loc_entry: ORCA/ORCA4.1/750.out - - loc_entry: ORCA/ORCA4.1/orca_from_issue_736.out - - loc_entry: ORCA/ORCA4.1/porphine.out - - loc_entry: ORCA/ORCA4.1/raw_failed_run_from_issue_426.out - - loc_entry: ORCA/ORCA4.1/single_atom_freq.out - loc_entry: ORCA/ORCA4.1/Trp_polar.out - loc_entry: ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out - loc_entry: ORCA/ORCA4.1/dvb_gopt.inp @@ -768,6 +764,10 @@ regressions: - loc_entry: ORCA/ORCA4.1/dvb_sp_un.out - loc_entry: ORCA/ORCA4.1/dvb_td.inp - loc_entry: ORCA/ORCA4.1/dvb_td.out + - loc_entry: ORCA/ORCA4.1/orca_from_issue_736.out + - loc_entry: ORCA/ORCA4.1/porphine.out + - loc_entry: ORCA/ORCA4.1/raw_failed_run_from_issue_426.out + - loc_entry: ORCA/ORCA4.1/single_atom_freq.out - loc_entry: ORCA/ORCA4.1/water_ccsd.inp - loc_entry: ORCA/ORCA4.1/water_ccsd.out - loc_entry: ORCA/ORCA4.1/water_ccsd_t.inp @@ -776,7 +776,12 @@ regressions: - loc_entry: ORCA/ORCA4.1/water_mp2.out - loc_entry: ORCA/ORCA4.1/water_mp3.inp - loc_entry: ORCA/ORCA4.1/water_mp3.out + - loc_entry: ORCA/ORCA4.2/947.out + - loc_entry: ORCA/ORCA4.2/MP2-gradient.out - loc_entry: ORCA/ORCA4.2/Trp_polar.out + - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt + - loc_entry: ORCA/ORCA4.2/casscf.out + - loc_entry: ORCA/ORCA4.2/cope.out - loc_entry: ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out - loc_entry: ORCA/ORCA4.2/dvb_gopt.inp - loc_entry: ORCA/ORCA4.2/dvb_gopt.out @@ -798,23 +803,18 @@ regressions: - loc_entry: ORCA/ORCA4.2/dvb_sp_un.out - loc_entry: ORCA/ORCA4.2/dvb_td.inp - loc_entry: ORCA/ORCA4.2/dvb_td.out + - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out + - loc_entry: ORCA/ORCA4.2/long-input.out + - loc_entry: ORCA/ORCA4.2/longer-input.out - loc_entry: ORCA/ORCA4.2/water_ccsd.inp - loc_entry: ORCA/ORCA4.2/water_ccsd.out - loc_entry: ORCA/ORCA4.2/water_ccsd_t.inp - loc_entry: ORCA/ORCA4.2/water_ccsd_t.out + - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out - loc_entry: ORCA/ORCA4.2/water_mp2.inp - loc_entry: ORCA/ORCA4.2/water_mp2.out - loc_entry: ORCA/ORCA4.2/water_mp3.inp - loc_entry: ORCA/ORCA4.2/water_mp3.out - - loc_entry: ORCA/ORCA4.2/947.out - - loc_entry: ORCA/ORCA4.2/MP2-gradient.out - - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt - - loc_entry: ORCA/ORCA4.2/casscf.out - - loc_entry: ORCA/ORCA4.2/cope.out - - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out - - loc_entry: ORCA/ORCA4.2/long-input.out - - loc_entry: ORCA/ORCA4.2/longer-input.out - - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log - loc_entry: ORCA/ORCA5.0/dvb_soc.log From d6ba876041b8236b255b4a7582b90cf85277b36a Mon Sep 17 00:00:00 2001 From: oliver-s-lee Date: Wed, 9 Apr 2025 15:56:55 +0100 Subject: [PATCH 3/3] remove .inp files and added tests --- regressionfiles.yaml | 88 +++++++++++++++++++++++++++++++------------- 1 file changed, 62 insertions(+), 26 deletions(-) diff --git a/regressionfiles.yaml b/regressionfiles.yaml index e27a401..33991ca 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -747,74 +747,110 @@ regressions: - loc_entry: ORCA/ORCA4.1/725.out - loc_entry: ORCA/ORCA4.1/750.out - loc_entry: ORCA/ORCA4.1/Trp_polar.out + tests: + - ReferencePolarTest - loc_entry: ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out - - loc_entry: ORCA/ORCA4.1/dvb_gopt.inp + tests: + - GenericDispersionTest - loc_entry: ORCA/ORCA4.1/dvb_gopt.out - - loc_entry: ORCA/ORCA4.1/dvb_ir.inp + tests: + - OrcaGeoOptTest - loc_entry: ORCA/ORCA4.1/dvb_ir.out - - loc_entry: ORCA/ORCA4.1/dvb_nmr.inp + tests: + - OrcaIRTest - loc_entry: ORCA/ORCA4.1/dvb_nmr.out - - loc_entry: ORCA/ORCA4.1/dvb_raman.inp + tests: + - GenericNMRTest - loc_entry: ORCA/ORCA4.1/dvb_raman.out - - loc_entry: ORCA/ORCA4.1/dvb_rocis.inp + tests: + - OrcaRamanTest - loc_entry: ORCA/ORCA4.1/dvb_rocis.out - - loc_entry: ORCA/ORCA4.1/dvb_sp.inp + tests: + - OrcaROCISTest - loc_entry: ORCA/ORCA4.1/dvb_sp.out - - loc_entry: ORCA/ORCA4.1/dvb_sp_un.inp + tests: + - GenericBasisTest + - OrcaSPTest - loc_entry: ORCA/ORCA4.1/dvb_sp_un.out - - loc_entry: ORCA/ORCA4.1/dvb_td.inp + tests: + - GenericSPunTest - loc_entry: ORCA/ORCA4.1/dvb_td.out + tests: + - OrcaTDDFTTest - loc_entry: ORCA/ORCA4.1/orca_from_issue_736.out - loc_entry: ORCA/ORCA4.1/porphine.out - loc_entry: ORCA/ORCA4.1/raw_failed_run_from_issue_426.out - loc_entry: ORCA/ORCA4.1/single_atom_freq.out - - loc_entry: ORCA/ORCA4.1/water_ccsd.inp - loc_entry: ORCA/ORCA4.1/water_ccsd.out - - loc_entry: ORCA/ORCA4.1/water_ccsd_t.inp + tests: + - OrcaCCSDTest - loc_entry: ORCA/ORCA4.1/water_ccsd_t.out - - loc_entry: ORCA/ORCA4.1/water_mp2.inp + tests: + - OrcaCCSDPTTest - loc_entry: ORCA/ORCA4.1/water_mp2.out - - loc_entry: ORCA/ORCA4.1/water_mp3.inp + tests: + - GenericMP2Test - loc_entry: ORCA/ORCA4.1/water_mp3.out + tests: + - GenericMP3Test - loc_entry: ORCA/ORCA4.2/947.out - loc_entry: ORCA/ORCA4.2/MP2-gradient.out - loc_entry: ORCA/ORCA4.2/Trp_polar.out + tests: + - ReferencePolarTest - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt - loc_entry: ORCA/ORCA4.2/casscf.out - loc_entry: ORCA/ORCA4.2/cope.out - loc_entry: ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out - - loc_entry: ORCA/ORCA4.2/dvb_gopt.inp + tests: + - GenericDispersionTest - loc_entry: ORCA/ORCA4.2/dvb_gopt.out - - loc_entry: ORCA/ORCA4.2/dvb_ir.inp + tests: + - OrcaGeoOptTest - loc_entry: ORCA/ORCA4.2/dvb_ir.out - - loc_entry: ORCA/ORCA4.2/dvb_nmr.inp + tests: + - OrcaIRTest - loc_entry: ORCA/ORCA4.2/dvb_nmr.out - - loc_entry: ORCA/ORCA4.2/dvb_raman.inp + tests: + - GenericNMRTest - loc_entry: ORCA/ORCA4.2/dvb_raman.out - - loc_entry: ORCA/ORCA4.2/dvb_rocis.inp + tests: + - OrcaRamanTest - loc_entry: ORCA/ORCA4.2/dvb_rocis.out - - loc_entry: ORCA/ORCA4.2/dvb_scan.inp + tests: + - OrcaROCISTest - loc_entry: ORCA/ORCA4.2/dvb_scan.out - - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.inp + tests: + - GenericRelaxedScanTest - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.out - - loc_entry: ORCA/ORCA4.2/dvb_sp.inp + tests: + - GenericUnrelaxedScanTest - loc_entry: ORCA/ORCA4.2/dvb_sp.out - - loc_entry: ORCA/ORCA4.2/dvb_sp_un.inp + tests: + - GenericBasisTest + - OrcaSPTest - loc_entry: ORCA/ORCA4.2/dvb_sp_un.out - - loc_entry: ORCA/ORCA4.2/dvb_td.inp + tests: + - GenericSPunTest - loc_entry: ORCA/ORCA4.2/dvb_td.out + tests: + - OrcaTDDFTTest - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out - loc_entry: ORCA/ORCA4.2/long-input.out - loc_entry: ORCA/ORCA4.2/longer-input.out - - loc_entry: ORCA/ORCA4.2/water_ccsd.inp - loc_entry: ORCA/ORCA4.2/water_ccsd.out - - loc_entry: ORCA/ORCA4.2/water_ccsd_t.inp + tests: + - OrcaCCSDTest - loc_entry: ORCA/ORCA4.2/water_ccsd_t.out + tests: + - OrcaCCSDPTTest - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out - - loc_entry: ORCA/ORCA4.2/water_mp2.inp - loc_entry: ORCA/ORCA4.2/water_mp2.out - - loc_entry: ORCA/ORCA4.2/water_mp3.inp + tests: + - GenericMP2Test - loc_entry: ORCA/ORCA4.2/water_mp3.out + tests: + - GenericMP3Test - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log - loc_entry: ORCA/ORCA5.0/dvb_soc.log