diff --git a/QChem/QChem6.1/td_bnparaben+h.out b/QChem/QChem6.1/td_bnparaben+h.out new file mode 100644 index 0000000..d735fc9 --- /dev/null +++ b/QChem/QChem6.1/td_bnparaben+h.out @@ -0,0 +1,1346 @@ + +Running Job 1 of 1 td_bnparaben+h.inp +qchem td_bnparaben+h.inp_27741.0 /scratch/qchem27741/ 1 +/opt/qchem/6.1/exe/qcprog.exe_s td_bnparaben+h.inp_27741.0 /scratch/qchem27741/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Mon Jul 8 10:12:23 2024 + + Host: +0 + + Scratch files written to /scratch/qchem27741// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM NFFI + Processing $rem in /opt/qchem/6.1/config/preferences: + Processing $rem in /home/matthew/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$MOLECULE +1 1 +H 3.23008 -2.20472 0.10253 +C 3.12316 -1.12656 0.05584 +C 1.86227 -0.50559 -0.01003 +C 1.79673 0.90358 -0.05567 +H 0.83298 1.38956 -0.10310 +C 2.94188 1.65639 -0.04275 +H 2.90580 2.73608 -0.08138 +C 4.19244 1.02301 0.02122 +C 4.27423 -0.37759 0.07313 +H 5.24025 -0.86348 0.12628 +O 5.26755 1.81073 0.03045 +C 0.65056 -1.26470 -0.03233 +O 0.60338 -2.57416 -0.04081 +O -0.47243 -0.65817 -0.04655 +C -4.92060 1.45550 0.07649 +H -5.72011 2.18349 0.11707 +C -4.41115 1.05460 -1.15391 +H -3.00250 -0.20512 -2.16744 +C -3.39197 0.11488 -1.20820 +C -2.87700 -0.42698 -0.03035 +H -4.81384 1.46839 -2.06878 +C -3.39448 -0.02348 1.20025 +H -3.00612 -0.45221 2.11647 +C -4.41398 0.91573 1.25379 +H -4.81840 1.22075 2.20959 +C -1.78032 -1.42226 -0.08175 +H 6.09216 1.30769 0.07653 +H -1.76064 -2.08581 0.77905 +H -1.75974 -1.99835 -1.00383 +H 1.48154 -2.98262 -0.04210 +$END + +$REM +cis_n_roots 50 +method b3lyp +dft_d d4 +basis def2-tzvpd +gui 2 +scf_convergence 7 +$END +-------------------------------------------------------------- + Adding empirical dispersion correction + ---------------------------------------------------------------- + Doing -D4(BJ) with B3LYP parameters: + s6 = 1.00000 + s8 = 2.02929 + s10 = 0.00000 + s9 = 1.00000 + a1 = 0.40868 + a2 = 4.53807 + -D4 energy including 3body term = -0.0529907873 hartrees + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 H 3.2300802242 -2.2047189138 0.1025308794 + 2 C 3.1231597902 -1.1265589552 0.0558409157 + 3 C 1.8622695516 -0.5055894744 -0.0100294103 + 4 C 1.7967289799 0.9035805012 -0.0556693414 + 5 H 0.8329787920 1.3895601042 -0.1030995899 + 6 C 2.9418786638 1.6563909757 -0.0427489633 + 7 H 2.9057982268 2.7360809631 -0.0813789065 + 8 C 4.1924389081 1.0230114907 0.0212213589 + 9 C 4.2742294744 -0.3775884786 0.0731312953 + 10 H 5.2402496607 -0.8634780810 0.1262815444 + 11 O 5.2675485785 1.8107319363 0.0304517189 + 12 C 0.6505598731 -1.2646999759 -0.0323298080 + 13 O 0.6033804190 -2.5741599950 -0.0408099032 + 14 O -0.4724303745 -0.6581704411 -0.0465500950 + 15 C -4.9206012873 1.4554977051 0.0764887503 + 16 H -5.7201116012 2.1834873708 0.1170685644 + 17 C -4.4111507651 1.0545979932 -1.1539111274 + 18 H -3.0024999492 -0.2051213590 -2.1674407985 + 19 C -3.3919703594 0.1148784196 -1.2082008912 + 20 C -2.8770004752 -0.4269814401 -0.0303507760 + 21 H -4.8138406723 1.4683878831 -2.0687812181 + 22 C -3.3944809985 -0.0234817315 1.2002490995 + 23 H -3.0061210856 -0.4522116274 2.1164691851 + 24 C -4.4139814038 0.9157278420 1.2537888631 + 25 H -4.8184018068 1.2207476146 2.2095887652 + 26 C -1.7803200472 -1.4222609817 -0.0817505208 + 27 H 6.0921587740 1.3076922757 0.0765319260 + 28 H -1.7606400208 -2.0858110272 0.7790494435 + 29 H -1.7597395415 -1.9983509157 -1.0038305508 + 30 H 1.4815405889 -2.9826196304 -0.0420996747 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 1088.61857221 hartrees + There are 60 alpha and 60 beta electrons + Requested basis set is def2-TZVPD + There are 289 shells and 755 basis functions + + Total QAlloc Memory Limit 16000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + A cutoff of 1.0D-11 yielded 31537 shell pairs + There are 213651 function pairs ( 272170 Cartesian) + Smallest overlap matrix eigenvalue = 4.60E-07 + + Q-Chem warning in module stvman/mkSTV.C, line 305: + + Overlap eigenvalue is smaller than square root of threshold + Use THRESH >= 12 to get rid of this warning + + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 751 + Maximum deviation from orthogonality = 1.789E-10 + + Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000140 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 121.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Dispersion: Grimme D4 + using 8 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-07 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -771.4524298976 1.94e-02 + 2 -766.8126725983 2.12e-03 + 3 -766.5006744297 2.99e-03 + 4 -767.0679830598 7.19e-04 + 5 -767.1032201746 2.83e-04 + 6 -767.1084307536 1.05e-04 + 7 -767.1091078602 3.03e-05 + 8 -767.1091550479 1.03e-05 + 9 -767.1091609545 2.39e-06 + 10 -767.1091611920 1.29e-06 + 11 -767.1091612836 3.52e-07 + 12 -767.1091612714 1.34e-07 + 13 -767.1091612568 2.56e-08 Convergence criterion met + --------------------------------------- + SCF time: CPU 6792.38s wall 860.00s + SCF energy in the final basis set = -767.1091612568 + Total energy in the final basis set = -767.1091612568 + MAX_CIS_SUBSPACE fits in available memory + Direct TDDFT/TDA calculation will be performed + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Dispersion: Grimme D4 + Triplet excitation energies requested + Singlet excitation energies requested + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 50 0.003307 0.000207 + 2 0 50 0.000894 0.000152 + 3 10 40 0.000515 0.000078 + 4 31 19 0.000361 0.000099 + 5 38 12 0.000176 0.000056 + 6 43 7 0.000044 0.000010 + 7 48 2 0.000015 0.000002 + 8 50 0 0.000010 0.000001 Roots Converged + --------------------------------------------------- + Triplets done: starting singlet calculation + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 9 0 50 0.010209 0.000841 + 10 0 50 0.001845 0.000148 + 11 5 45 0.000623 0.000110 + 12 23 27 0.000421 0.000127 + 13 36 14 0.000234 0.000065 + 14 42 8 0.000086 0.000029 + 15 46 4 0.000026 0.000008 + 16 49 1 0.000012 0.000001 + 17 50 0 0.000011 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + TDDFT/TDA Excitation Energies + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 2.9365 + Total energy for state 1: -767.00124751 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 1) amplitude = 0.9707 + + Excited state 2: excitation energy (eV) = 3.1244 + Total energy for state 2: -766.99434002 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 1) amplitude = 0.9776 + + Excited state 3: excitation energy (eV) = 3.1336 + Total energy for state 3: -766.99400529 au + Multiplicity: Singlet + Trans. Mom.: -0.3587 X 0.0399 Y 0.0042 Z + Strength : 0.0100031694 + D( 60) --> V( 1) amplitude = 0.9993 + + Excited state 4: excitation energy (eV) = 3.1622 + Total energy for state 4: -766.99295381 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 1) amplitude = 0.9979 + + Excited state 5: excitation energy (eV) = 3.1812 + Total energy for state 5: -766.99225506 au + Multiplicity: Singlet + Trans. Mom.: -0.0186 X 0.0063 Y -0.0308 Z + Strength : 0.0001040373 + D( 59) --> V( 1) amplitude = 0.9984 + + Excited state 6: excitation energy (eV) = 3.7177 + Total energy for state 6: -766.97253904 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 1) amplitude = 0.9866 + + Excited state 7: excitation energy (eV) = 4.0666 + Total energy for state 7: -766.95971534 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 3) amplitude = 0.4920 + D( 59) --> V( 4) amplitude = 0.6813 + D( 60) --> V( 5) amplitude = -0.4336 + D( 60) --> V( 6) amplitude = -0.2429 + + Excited state 8: excitation energy (eV) = 4.4320 + Total energy for state 8: -766.94628843 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 3) amplitude = 0.5938 + D( 60) --> V( 4) amplitude = 0.7657 + + Excited state 9: excitation energy (eV) = 4.5116 + Total energy for state 9: -766.94336294 au + Multiplicity: Singlet + Trans. Mom.: 0.9045 X -0.0096 Y 0.0221 Z + Strength : 0.0904878133 + D( 57) --> V( 1) amplitude = 0.8758 + D( 58) --> V( 1) amplitude = -0.3376 + D( 58) --> V( 2) amplitude = 0.2923 + + Excited state 10: excitation energy (eV) = 4.5446 + Total energy for state 10: -766.94215060 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 2) amplitude = -0.6600 + D( 58) --> V( 2) amplitude = 0.7085 + + Excited state 11: excitation energy (eV) = 4.5792 + Total energy for state 11: -766.94087875 au + Multiplicity: Singlet + Trans. Mom.: -2.2775 X -0.9694 Y -0.0202 Z + Strength : 0.6873858926 + D( 57) --> V( 1) amplitude = 0.3286 + D( 57) --> V( 2) amplitude = -0.2225 + D( 58) --> V( 1) amplitude = 0.8789 + + Excited state 12: excitation energy (eV) = 4.5953 + Total energy for state 12: -766.94028583 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 2) amplitude = 0.6895 + D( 58) --> V( 2) amplitude = 0.6766 + + Excited state 13: excitation energy (eV) = 4.6644 + Total energy for state 13: -766.93774592 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 3) amplitude = 0.3110 + D( 59) --> V( 4) amplitude = 0.4025 + D( 60) --> V( 5) amplitude = 0.7504 + D( 60) --> V( 6) amplitude = 0.4034 + + Excited state 14: excitation energy (eV) = 4.9257 + Total energy for state 14: -766.92814555 au + Multiplicity: Singlet + Trans. Mom.: -0.0030 X 0.0513 Y -0.0062 Z + Strength : 0.0003229567 + D( 60) --> V( 2) amplitude = 0.9981 + + Excited state 15: excitation energy (eV) = 4.9289 + Total energy for state 15: -766.92802605 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 2) amplitude = 0.9893 + + Excited state 16: excitation energy (eV) = 5.0085 + Total energy for state 16: -766.92510146 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 2) amplitude = 0.9952 + + Excited state 17: excitation energy (eV) = 5.0100 + Total energy for state 17: -766.92504639 au + Multiplicity: Singlet + Trans. Mom.: 0.0139 X -0.0065 Y 0.0056 Z + Strength : 0.0000328029 + D( 59) --> V( 2) amplitude = 0.9993 + + Excited state 18: excitation energy (eV) = 5.1212 + Total energy for state 18: -766.92096153 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 5) amplitude = 0.8612 + D( 59) --> V( 6) amplitude = 0.4422 + + Excited state 19: excitation energy (eV) = 5.2214 + Total energy for state 19: -766.91727992 au + Multiplicity: Singlet + Trans. Mom.: 0.0024 X 0.0113 Y -0.2776 Z + Strength : 0.0098727325 + D( 59) --> V( 5) amplitude = 0.5059 + D( 59) --> V( 6) amplitude = 0.2571 + D( 60) --> V( 3) amplitude = 0.6067 + D( 60) --> V( 4) amplitude = 0.5492 + + Excited state 20: excitation energy (eV) = 5.4413 + Total energy for state 20: -766.90919707 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 53) --> V( 1) amplitude = -0.3720 + D( 56) --> V( 1) amplitude = 0.8932 + + Excited state 21: excitation energy (eV) = 5.5028 + Total energy for state 21: -766.90693722 au + Multiplicity: Singlet + Trans. Mom.: -0.0661 X -0.0103 Y 0.0002 Z + Strength : 0.0006026269 + D( 56) --> V( 1) amplitude = 0.9961 + + Excited state 22: excitation energy (eV) = 5.5519 + Total energy for state 22: -766.90513218 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 3) amplitude = 0.7839 + D( 60) --> V( 4) amplitude = -0.6119 + + Excited state 23: excitation energy (eV) = 5.5600 + Total energy for state 23: -766.90483450 au + Multiplicity: Singlet + Trans. Mom.: 0.0022 X 0.0024 Y 0.0443 Z + Strength : 0.0002690511 + D( 60) --> V( 3) amplitude = 0.7338 + D( 60) --> V( 4) amplitude = -0.6565 + + Excited state 24: excitation energy (eV) = 5.6078 + Total energy for state 24: -766.90307711 au + Multiplicity: Singlet + Trans. Mom.: 0.4117 X -0.1776 Y -0.0143 Z + Strength : 0.0276466057 + D( 59) --> V( 3) amplitude = 0.9224 + D( 59) --> V( 4) amplitude = -0.3514 + + Excited state 25: excitation energy (eV) = 5.6213 + Total energy for state 25: -766.90258314 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 3) amplitude = 0.8047 + D( 59) --> V( 4) amplitude = -0.5828 + + Excited state 26: excitation energy (eV) = 5.6256 + Total energy for state 26: -766.90242602 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 53) --> V( 1) amplitude = -0.2204 + D( 55) --> V( 1) amplitude = 0.9226 + + Excited state 27: excitation energy (eV) = 5.6506 + Total energy for state 27: -766.90150631 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 53) --> V( 1) amplitude = 0.6122 + D( 55) --> V( 1) amplitude = 0.3281 + D( 56) --> V( 1) amplitude = 0.3769 + D( 58) --> V( 5) amplitude = 0.3232 + D( 58) --> V( 6) amplitude = -0.4773 + + Excited state 28: excitation energy (eV) = 5.6506 + Total energy for state 28: -766.90150467 au + Multiplicity: Singlet + Trans. Mom.: -0.0139 X -0.0266 Y -0.0026 Z + Strength : 0.0001257700 + D( 55) --> V( 1) amplitude = 0.9916 + + Excited state 29: excitation energy (eV) = 5.6880 + Total energy for state 29: -766.90013222 au + Multiplicity: Singlet + Trans. Mom.: -0.1611 X 0.7509 Y -0.0334 Z + Strength : 0.0823438335 + D( 57) --> V( 1) amplitude = -0.2825 + D( 57) --> V( 6) amplitude = -0.2575 + D( 58) --> V( 2) amplitude = 0.8796 + + Excited state 30: excitation energy (eV) = 5.9116 + Total energy for state 30: -766.89191234 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 51) --> V( 1) amplitude = 0.4772 + D( 53) --> V( 1) amplitude = 0.4778 + D( 58) --> V( 5) amplitude = -0.3758 + D( 58) --> V( 6) amplitude = 0.5080 + + Excited state 31: excitation energy (eV) = 5.9509 + Total energy for state 31: -766.89046896 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 3) amplitude = 0.9315 + D( 58) --> V( 4) amplitude = -0.2937 + + Excited state 32: excitation energy (eV) = 5.9647 + Total energy for state 32: -766.88996317 au + Multiplicity: Singlet + Trans. Mom.: 0.7970 X -0.5386 Y -0.0102 Z + Strength : 0.1352222365 + D( 59) --> V( 3) amplitude = 0.2444 + D( 59) --> V( 4) amplitude = 0.7883 + D( 60) --> V( 5) amplitude = -0.4837 + + Excited state 33: excitation energy (eV) = 5.9767 + Total energy for state 33: -766.88952023 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 52) --> V( 1) amplitude = 0.9573 + + Excited state 34: excitation energy (eV) = 5.9878 + Total energy for state 34: -766.88911484 au + Multiplicity: Singlet + Trans. Mom.: 0.0291 X -0.0163 Y 0.0533 Z + Strength : 0.0005795153 + D( 58) --> V( 3) amplitude = 0.9462 + D( 58) --> V( 4) amplitude = -0.3068 + + Excited state 35: excitation energy (eV) = 6.1447 + Total energy for state 35: -766.88334631 au + Multiplicity: Singlet + Trans. Mom.: 0.0088 X 0.0129 Y -0.0425 Z + Strength : 0.0003084177 + D( 52) --> V( 1) amplitude = 0.9551 + D( 54) --> V( 1) amplitude = -0.2466 + + Excited state 36: excitation energy (eV) = 6.1553 + Total energy for state 36: -766.88295722 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 54) --> V( 1) amplitude = 0.9470 + + Excited state 37: excitation energy (eV) = 6.1829 + Total energy for state 37: -766.88194365 au + Multiplicity: Singlet + Trans. Mom.: 0.0089 X -0.0016 Y 0.0504 Z + Strength : 0.0003967719 + D( 52) --> V( 1) amplitude = 0.2579 + D( 54) --> V( 1) amplitude = 0.9301 + + Excited state 38: excitation energy (eV) = 6.2272 + Total energy for state 38: -766.88031403 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 51) --> V( 1) amplitude = 0.7533 + D( 53) --> V( 1) amplitude = -0.3273 + D( 58) --> V( 6) amplitude = -0.2559 + D( 60) --> V( 6) amplitude = -0.2755 + + Excited state 39: excitation energy (eV) = 6.2982 + Total energy for state 39: -766.87770725 au + Multiplicity: Singlet + Trans. Mom.: -0.4544 X 0.2376 Y 0.0229 Z + Strength : 0.0406611131 + D( 60) --> V( 5) amplitude = -0.5077 + D( 60) --> V( 6) amplitude = 0.8344 + + Excited state 40: excitation energy (eV) = 6.3058 + Total energy for state 40: -766.87742770 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 51) --> V( 1) amplitude = 0.2267 + D( 60) --> V( 5) amplitude = -0.4474 + D( 60) --> V( 6) amplitude = 0.8224 + + Excited state 41: excitation energy (eV) = 6.3234 + Total energy for state 41: -766.87677998 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 3) amplitude = 0.2922 + D( 58) --> V( 4) amplitude = 0.9264 + + Excited state 42: excitation energy (eV) = 6.3620 + Total energy for state 42: -766.87536231 au + Multiplicity: Singlet + Trans. Mom.: -0.0078 X 0.0037 Y -0.0302 Z + Strength : 0.0001535457 + D( 58) --> V( 3) amplitude = 0.3054 + D( 58) --> V( 4) amplitude = 0.9452 + + Excited state 43: excitation energy (eV) = 6.3710 + Total energy for state 43: -766.87503005 au + Multiplicity: Singlet + Trans. Mom.: 0.0058 X 0.0075 Y -0.1430 Z + Strength : 0.0032043391 + D( 54) --> V( 1) amplitude = 0.2439 + D( 59) --> V( 5) amplitude = -0.5335 + D( 59) --> V( 6) amplitude = 0.8017 + + Excited state 44: excitation energy (eV) = 6.3739 + Total energy for state 44: -766.87492432 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 54) --> V( 1) amplitude = 0.2254 + D( 59) --> V( 5) amplitude = -0.4399 + D( 59) --> V( 6) amplitude = 0.8637 + + Excited state 45: excitation energy (eV) = 6.5122 + Total energy for state 45: -766.86984245 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 8) amplitude = 0.9569 + D( 60) --> V( 11) amplitude = 0.2233 + + Excited state 46: excitation energy (eV) = 6.5397 + Total energy for state 46: -766.86883268 au + Multiplicity: Singlet + Trans. Mom.: -0.0112 X 0.0044 Y -0.0182 Z + Strength : 0.0000758898 + D( 60) --> V( 8) amplitude = 0.9655 + + Excited state 47: excitation energy (eV) = 6.5673 + Total energy for state 47: -766.86781860 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 7) amplitude = 0.3735 + D( 60) --> V( 7) amplitude = 0.9174 + + Excited state 48: excitation energy (eV) = 6.5759 + Total energy for state 48: -766.86750188 au + Multiplicity: Singlet + Trans. Mom.: 0.0116 X 0.0017 Y -0.0589 Z + Strength : 0.0005804630 + D( 60) --> V( 7) amplitude = 0.9821 + + Excited state 49: excitation energy (eV) = 6.5932 + Total energy for state 49: -766.86686624 au + Multiplicity: Singlet + Trans. Mom.: 1.6444 X -0.0263 Y 0.0105 Z + Strength : 0.4369181658 + D( 53) --> V( 1) amplitude = 0.8348 + D( 57) --> V( 2) amplitude = -0.3397 + D( 60) --> V( 5) amplitude = 0.2136 + D( 60) --> V( 6) amplitude = 0.2433 + + Excited state 50: excitation energy (eV) = 6.6186 + Total energy for state 50: -766.86593350 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 8) amplitude = 0.9652 + + Excited state 51: excitation energy (eV) = 6.6312 + Total energy for state 51: -766.86546749 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 3) amplitude = 0.8524 + D( 57) --> V( 4) amplitude = -0.3403 + D( 58) --> V( 7) amplitude = 0.3123 + + Excited state 52: excitation energy (eV) = 6.6407 + Total energy for state 52: -766.86511890 au + Multiplicity: Singlet + Trans. Mom.: -0.1018 X 0.0200 Y 0.0015 Z + Strength : 0.0017503703 + D( 59) --> V( 8) amplitude = 0.9681 + + Excited state 53: excitation energy (eV) = 6.6573 + Total energy for state 53: -766.86450846 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 3) amplitude = -0.3392 + D( 58) --> V( 7) amplitude = 0.8494 + D( 60) --> V( 7) amplitude = -0.3303 + + Excited state 54: excitation energy (eV) = 6.6724 + Total energy for state 54: -766.86395378 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 7) amplitude = 0.9850 + + Excited state 55: excitation energy (eV) = 6.6785 + Total energy for state 55: -766.86373128 au + Multiplicity: Singlet + Trans. Mom.: 0.0127 X -0.0641 Y -0.0047 Z + Strength : 0.0007025741 + D( 59) --> V( 7) amplitude = 0.9920 + + Excited state 56: excitation energy (eV) = 6.6808 + Total energy for state 56: -766.86364464 au + Multiplicity: Singlet + Trans. Mom.: -0.0131 X -0.0344 Y -0.1017 Z + Strength : 0.0019163389 + D( 57) --> V( 3) amplitude = 0.9279 + D( 57) --> V( 4) amplitude = -0.3417 + + Excited state 57: excitation energy (eV) = 6.7126 + Total energy for state 57: -766.86247636 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 47) --> V( 1) amplitude = -0.4663 + D( 48) --> V( 1) amplitude = -0.2577 + D( 50) --> V( 1) amplitude = 0.7846 + + Excited state 58: excitation energy (eV) = 6.7647 + Total energy for state 58: -766.86056481 au + Multiplicity: Singlet + Trans. Mom.: 0.0162 X 0.0047 Y -0.0058 Z + Strength : 0.0000528611 + D( 58) --> V( 7) amplitude = 0.9767 + + Excited state 59: excitation energy (eV) = 6.8186 + Total energy for state 59: -766.85858165 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 5) amplitude = 0.5691 + D( 57) --> V( 6) amplitude = -0.7664 + + Excited state 60: excitation energy (eV) = 6.8802 + Total energy for state 60: -766.85631672 au + Multiplicity: Singlet + Trans. Mom.: 1.1341 X 0.0699 Y -0.0097 Z + Strength : 0.2176352859 + D( 53) --> V( 1) amplitude = -0.2493 + D( 57) --> V( 2) amplitude = -0.4745 + D( 58) --> V( 5) amplitude = 0.7095 + D( 58) --> V( 6) amplitude = -0.3050 + + Excited state 61: excitation energy (eV) = 6.9248 + Total energy for state 61: -766.85467935 au + Multiplicity: Singlet + Trans. Mom.: 0.0064 X 0.0309 Y -0.8601 Z + Strength : 0.1256855116 + D( 59) --> V( 5) amplitude = -0.4132 + D( 59) --> V( 6) amplitude = -0.3423 + D( 60) --> V( 4) amplitude = 0.3393 + D( 60) --> V( 9) amplitude = 0.4460 + D( 60) --> V( 11) amplitude = 0.2850 + D( 60) --> V( 13) amplitude = 0.3092 + + Excited state 62: excitation energy (eV) = 6.9571 + Total energy for state 62: -766.85349323 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 54) --> V( 4) amplitude = -0.2190 + D( 56) --> V( 4) amplitude = -0.2413 + D( 59) --> V( 9) amplitude = 0.6295 + D( 59) --> V( 11) amplitude = 0.2725 + D( 59) --> V( 13) amplitude = 0.3898 + D( 59) --> V( 14) amplitude = 0.2247 + + Excited state 63: excitation energy (eV) = 6.9588 + Total energy for state 63: -766.85343144 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 56) --> V( 3) amplitude = 0.5772 + D( 56) --> V( 4) amplitude = 0.7320 + + Excited state 64: excitation energy (eV) = 6.9637 + Total energy for state 64: -766.85325007 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 9) amplitude = 0.8726 + D( 60) --> V( 13) amplitude = 0.3162 + + Excited state 65: excitation energy (eV) = 6.9805 + Total energy for state 65: -766.85263151 au + Multiplicity: Singlet + Trans. Mom.: -0.0153 X -0.0154 Y -0.0116 Z + Strength : 0.0001033558 + D( 47) --> V( 1) amplitude = -0.3377 + D( 50) --> V( 1) amplitude = 0.8661 + + Excited state 66: excitation energy (eV) = 7.0229 + Total energy for state 66: -766.85107416 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 5) amplitude = 0.8086 + D( 58) --> V( 6) amplitude = 0.5771 + + Excited state 67: excitation energy (eV) = 7.0294 + Total energy for state 67: -766.85083431 au + Multiplicity: Singlet + Trans. Mom.: -0.3534 X 0.1859 Y 0.7506 Z + Strength : 0.1244782155 + D( 59) --> V( 5) amplitude = 0.2313 + D( 60) --> V( 9) amplitude = 0.7663 + D( 60) --> V( 12) amplitude = 0.2204 + + Excited state 68: excitation energy (eV) = 7.0309 + Total energy for state 68: -766.85078085 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 45) --> V( 1) amplitude = 0.3604 + D( 48) --> V( 1) amplitude = -0.8431 + D( 50) --> V( 1) amplitude = -0.2974 + + Excited state 69: excitation energy (eV) = 7.0367 + Total energy for state 69: -766.85056747 au + Multiplicity: Singlet + Trans. Mom.: -0.7757 X 0.5404 Y -0.2745 Z + Strength : 0.1670654395 + D( 58) --> V( 5) amplitude = 0.4973 + D( 58) --> V( 6) amplitude = 0.3907 + D( 59) --> V( 9) amplitude = -0.4882 + D( 60) --> V( 5) amplitude = -0.2490 + D( 60) --> V( 9) amplitude = -0.3035 + + Excited state 70: excitation energy (eV) = 7.0513 + Total energy for state 70: -766.85003091 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 55) --> V( 3) amplitude = 0.5478 + D( 55) --> V( 4) amplitude = 0.6987 + D( 59) --> V( 9) amplitude = 0.3315 + + Excited state 71: excitation energy (eV) = 7.0952 + Total energy for state 71: -766.84841760 au + Multiplicity: Singlet + Trans. Mom.: -0.2610 X -0.8283 Y -0.0092 Z + Strength : 0.1311171307 + D( 57) --> V( 2) amplitude = 0.3441 + D( 58) --> V( 5) amplitude = 0.3237 + D( 58) --> V( 6) amplitude = 0.5748 + D( 59) --> V( 9) amplitude = 0.5695 + + Excited state 72: excitation energy (eV) = 7.1057 + Total energy for state 72: -766.84802984 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 10) amplitude = 0.8292 + + Excited state 73: excitation energy (eV) = 7.1086 + Total energy for state 73: -766.84792530 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 57) --> V( 3) amplitude = 0.3597 + D( 57) --> V( 4) amplitude = 0.8964 + + Excited state 74: excitation energy (eV) = 7.1150 + Total energy for state 74: -766.84769064 au + Multiplicity: Singlet + Trans. Mom.: -0.0059 X -0.0403 Y 0.0469 Z + Strength : 0.0006717866 + D( 57) --> V( 3) amplitude = 0.3318 + D( 57) --> V( 4) amplitude = 0.9003 + + Excited state 75: excitation energy (eV) = 7.1333 + Total energy for state 75: -766.84701639 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 60) --> V( 9) amplitude = -0.3276 + D( 60) --> V( 10) amplitude = -0.2496 + D( 60) --> V( 11) amplitude = 0.6622 + D( 60) --> V( 12) amplitude = -0.2813 + D( 60) --> V( 14) amplitude = 0.3587 + + Excited state 76: excitation energy (eV) = 7.1373 + Total energy for state 76: -766.84687062 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 54) --> V( 3) amplitude = 0.3417 + D( 54) --> V( 4) amplitude = 0.4723 + D( 55) --> V( 4) amplitude = -0.2158 + D( 59) --> V( 9) amplitude = 0.4542 + D( 60) --> V( 10) amplitude = 0.3237 + + Excited state 77: excitation energy (eV) = 7.1409 + Total energy for state 77: -766.84673786 au + Multiplicity: Singlet + Trans. Mom.: 0.2891 X 0.0257 Y 0.0341 Z + Strength : 0.0149434718 + D( 60) --> V( 10) amplitude = 0.9497 + + Excited state 78: excitation energy (eV) = 7.1503 + Total energy for state 78: -766.84639172 au + Multiplicity: Singlet + Trans. Mom.: 0.0008 X 0.0158 Y -0.0333 Z + Strength : 0.0002384764 + D( 56) --> V( 3) amplitude = 0.6065 + D( 56) --> V( 4) amplitude = 0.7337 + D( 57) --> V( 4) amplitude = -0.2499 + + Excited state 79: excitation energy (eV) = 7.2062 + Total energy for state 79: -766.84433706 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 58) --> V( 8) amplitude = 0.9143 + D( 58) --> V( 11) amplitude = -0.2179 + + Excited state 80: excitation energy (eV) = 7.2081 + Total energy for state 80: -766.84426941 au + Multiplicity: Singlet + Trans. Mom.: 0.0791 X -0.6365 Y 0.0153 Z + Strength : 0.0726802361 + D( 51) --> V( 1) amplitude = 0.8777 + D( 59) --> V( 9) amplitude = -0.2602 + + Excited state 81: excitation energy (eV) = 7.2279 + Total energy for state 81: -766.84354197 au + Multiplicity: Singlet + Trans. Mom.: 0.1529 X -0.1984 Y 0.3976 Z + Strength : 0.0391133886 + D( 58) --> V( 8) amplitude = -0.4065 + D( 60) --> V( 11) amplitude = 0.6714 + D( 60) --> V( 13) amplitude = -0.3110 + D( 60) --> V( 14) amplitude = 0.2160 + + Excited state 82: excitation energy (eV) = 7.2431 + Total energy for state 82: -766.84298241 au + Multiplicity: Singlet + Trans. Mom.: 0.5122 X -0.6881 Y 0.0203 Z + Strength : 0.1306506660 + D( 48) --> V( 1) amplitude = -0.2805 + D( 51) --> V( 1) amplitude = -0.2213 + D( 58) --> V( 8) amplitude = 0.4290 + D( 59) --> V( 9) amplitude = -0.3505 + D( 59) --> V( 11) amplitude = 0.4144 + D( 60) --> V( 5) amplitude = 0.2843 + + Excited state 83: excitation energy (eV) = 7.2478 + Total energy for state 83: -766.84280980 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 59) --> V( 10) amplitude = 0.9657 + + Excited state 84: excitation energy (eV) = 7.2491 + Total energy for state 84: -766.84276175 au + Multiplicity: Singlet + Trans. Mom.: -0.3178 X 0.4661 Y 0.2508 Z + Strength : 0.0676835346 + D( 48) --> V( 1) amplitude = -0.3281 + D( 58) --> V( 8) amplitude = 0.4771 + D( 59) --> V( 9) amplitude = 0.2499 + D( 59) --> V( 10) amplitude = 0.4518 + D( 59) --> V( 11) amplitude = -0.2149 + D( 60) --> V( 11) amplitude = 0.3212 + + Excited state 85: excitation energy (eV) = 7.2569 + Total energy for state 85: -766.84247616 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 54) --> V( 5) amplitude = 0.2428 + D( 58) --> V( 8) amplitude = -0.2435 + D( 60) --> V( 11) amplitude = -0.4113 + D( 60) --> V( 12) amplitude = -0.3754 + D( 60) --> V( 13) amplitude = 0.5781 + D( 60) --> V( 16) amplitude = -0.2576 + + Excited state 86: excitation energy (eV) = 7.2576 + Total energy for state 86: -766.84244849 au + Multiplicity: Singlet + Trans. Mom.: 0.0357 X -0.1040 Y -0.1034 Z + Strength : 0.0040520099 + D( 48) --> V( 1) amplitude = 0.2460 + D( 59) --> V( 10) amplitude = 0.8369 + D( 60) --> V( 11) amplitude = -0.3134 + + Excited state 87: excitation energy (eV) = 7.2661 + Total energy for state 87: -766.84213650 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 45) --> V( 1) amplitude = 0.5529 + D( 47) --> V( 1) amplitude = -0.5171 + D( 48) --> V( 1) amplitude = 0.3322 + D( 52) --> V( 2) amplitude = 0.2379 + D( 59) --> V( 11) amplitude = 0.3354 + + Excited state 88: excitation energy (eV) = 7.2670 + Total energy for state 88: -766.84210545 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 45) --> V( 1) amplitude = -0.2594 + D( 47) --> V( 1) amplitude = 0.2421 + D( 54) --> V( 4) amplitude = 0.2645 + D( 59) --> V( 11) amplitude = 0.7179 + D( 59) --> V( 14) amplitude = 0.2685 + + Excited state 89: excitation energy (eV) = 7.2824 + Total energy for state 89: -766.84153927 au + Multiplicity: Singlet + Trans. Mom.: -0.0302 X -0.0533 Y -0.0414 Z + Strength : 0.0009761749 + D( 48) --> V( 1) amplitude = 0.7864 + D( 58) --> V( 8) amplitude = 0.5502 + + Excited state 90: excitation energy (eV) = 7.2866 + Total energy for state 90: -766.84138205 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 53) --> V( 2) amplitude = -0.2593 + D( 56) --> V( 2) amplitude = 0.9416 + + Excited state 91: excitation energy (eV) = 7.3041 + Total energy for state 91: -766.84074222 au + Multiplicity: Singlet + Trans. Mom.: -0.0189 X -0.0260 Y -0.0025 Z + Strength : 0.0001861193 + D( 56) --> V( 2) amplitude = 0.9970 + + Excited state 92: excitation energy (eV) = 7.3545 + Total energy for state 92: -766.83888696 au + Multiplicity: Singlet + Trans. Mom.: -0.3940 X 0.6941 Y 0.0305 Z + Strength : 0.1149505129 + D( 55) --> V( 4) amplitude = 0.2251 + D( 59) --> V( 11) amplitude = 0.6893 + D( 59) --> V( 13) amplitude = -0.3827 + D( 60) --> V( 5) amplitude = -0.2249 + + Excited state 93: excitation energy (eV) = 7.3574 + Total energy for state 93: -766.83878038 au + Multiplicity: Triplet + Trans. Mom.: 0.0000 X 0.0000 Y 0.0000 Z + Strength : 0.0000000000 + D( 48) --> V( 1) amplitude = 0.2128 + D( 52) --> V( 2) amplitude = -0.8814 + D( 55) --> V( 2) amplitude = 0.2827 + + Excited state 94: excitation energy (eV) = 7.3808 + Total energy for state 94: -766.83792224 au + Multiplicity: Singlet + Trans. Mom.: 0.1686 X -0.1380 Y -0.0037 Z + Strength : 0.0085875829 + D( 55) --> V( 3) amplitude = 0.6132 + D( 55) --> V( 4) amplitude = 0.7218 + + Excited state 95: excitation energy (eV) = 7.4750 + Total energy for state 95: -766.83445944 au + Multiplicity: Singlet + Trans. Mom.: -0.0238 X -0.0099 Y 0.0098 Z + Strength : 0.0001392773 + D( 55) --> V( 2) amplitude = 0.9869 + + Excited state 96: excitation energy (eV) = 7.4925 + Total energy for state 96: -766.83381577 au + Multiplicity: Singlet + Trans. Mom.: 0.0485 X 0.0421 Y 0.0519 Z + Strength : 0.0012512107 + D( 45) --> V( 1) amplitude = -0.6184 + D( 47) --> V( 1) amplitude = 0.7126 + + Excited state 97: excitation energy (eV) = 7.5665 + Total energy for state 97: -766.83109761 au + Multiplicity: Singlet + Trans. Mom.: -0.0540 X -0.0279 Y 0.9390 Z + Strength : 0.1641485753 + D( 59) --> V( 5) amplitude = 0.2341 + D( 60) --> V( 11) amplitude = 0.3400 + D( 60) --> V( 12) amplitude = -0.3828 + D( 60) --> V( 13) amplitude = 0.6317 + D( 60) --> V( 14) amplitude = -0.3515 + + Excited state 98: excitation energy (eV) = 7.5961 + Total energy for state 98: -766.83000880 au + Multiplicity: Singlet + Trans. Mom.: 0.0987 X 0.0248 Y -0.0530 Z + Strength : 0.0024505422 + D( 57) --> V( 7) amplitude = 0.9729 + + Excited state 99: excitation energy (eV) = 7.6117 + Total energy for state 99: -766.82943634 au + Multiplicity: Singlet + Trans. Mom.: 0.0884 X 0.0612 Y 0.0805 Z + Strength : 0.0033644714 + D( 58) --> V( 9) amplitude = -0.9195 + + Excited state 100: excitation energy (eV) = 7.6368 + Total energy for state100: -766.82851376 au + Multiplicity: Singlet + Trans. Mom.: 1.2331 X 0.1774 Y 0.0276 Z + Strength : 0.2905238922 + D( 49) --> V( 1) amplitude = 0.2973 + D( 57) --> V( 2) amplitude = -0.2904 + D( 58) --> V( 6) amplitude = 0.3075 + D( 59) --> V( 11) amplitude = -0.2310 + D( 59) --> V( 12) amplitude = 0.4570 + D( 59) --> V( 13) amplitude = -0.3935 + D( 59) --> V( 14) amplitude = 0.2999 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 200451.59s + System time 0.04s + Wall time 26454.83s + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3728 -19.3564 -19.3157 -10.5092 -10.4070 -10.3834 -10.3571 -10.3546 +-10.3435 -10.3353 -10.3253 -10.3011 -10.2895 -10.2894 -10.2822 -10.2810 +-10.2809 -1.3229 -1.2423 -1.2278 -1.0285 -0.9817 -0.9445 -0.9200 + -0.9069 -0.8598 -0.8491 -0.8224 -0.8044 -0.7828 -0.7297 -0.7233 + -0.7139 -0.7077 -0.6989 -0.6678 -0.6425 -0.6327 -0.6114 -0.5993 + -0.5985 -0.5937 -0.5784 -0.5750 -0.5562 -0.5508 -0.5469 -0.5401 + -0.5334 -0.5247 -0.5174 -0.4995 -0.4988 -0.4818 -0.4612 -0.4548 + -0.4231 -0.3965 -0.3711 -0.3674 + -- Virtual -- + -0.2337 -0.1712 -0.1496 -0.1424 -0.1246 -0.1172 -0.1147 -0.1031 + -0.0890 -0.0797 -0.0782 -0.0708 -0.0679 -0.0604 -0.0512 -0.0450 + -0.0394 -0.0386 -0.0283 -0.0258 -0.0255 -0.0220 -0.0195 -0.0111 + -0.0028 -0.0014 0.0052 0.0098 0.0103 0.0185 0.0203 0.0244 + 0.0274 0.0335 0.0378 0.0392 0.0469 0.0487 0.0507 0.0563 + 0.0595 0.0613 0.0663 0.0754 0.0776 0.0793 0.0835 0.0860 + 0.0887 0.0934 0.0959 0.0983 0.1031 0.1094 0.1107 0.1123 + 0.1150 0.1204 0.1225 0.1249 0.1277 0.1309 0.1329 0.1366 + 0.1387 0.1414 0.1452 0.1504 0.1543 0.1571 0.1587 0.1593 + 0.1616 0.1646 0.1674 0.1740 0.1746 0.1792 0.1817 0.1849 + 0.1858 0.1876 0.1900 0.1922 0.1958 0.2029 0.2070 0.2081 + 0.2088 0.2152 0.2163 0.2184 0.2208 0.2223 0.2232 0.2246 + 0.2306 0.2378 0.2412 0.2454 0.2480 0.2518 0.2536 0.2583 + 0.2610 0.2623 0.2699 0.2705 0.2733 0.2771 0.2788 0.2823 + 0.2834 0.2865 0.2884 0.2902 0.2945 0.2958 0.3004 0.3051 + 0.3093 0.3115 0.3126 0.3157 0.3182 0.3305 0.3325 0.3377 + 0.3430 0.3465 0.3483 0.3507 0.3588 0.3633 0.3654 0.3677 + 0.3698 0.3754 0.3785 0.3814 0.3830 0.3866 0.3920 0.3950 + 0.4010 0.4068 0.4130 0.4193 0.4203 0.4227 0.4279 0.4334 + 0.4377 0.4425 0.4482 0.4500 0.4526 0.4551 0.4580 0.4619 + 0.4658 0.4726 0.4738 0.4750 0.4777 0.4796 0.4847 0.4886 + 0.4896 0.4983 0.4990 0.5047 0.5102 0.5122 0.5130 0.5174 + 0.5197 0.5231 0.5268 0.5304 0.5330 0.5378 0.5393 0.5452 + 0.5483 0.5521 0.5538 0.5610 0.5672 0.5683 0.5688 0.5728 + 0.5735 0.5750 0.5784 0.5820 0.5835 0.5886 0.5910 0.5921 + 0.5934 0.5991 0.6034 0.6062 0.6082 0.6114 0.6162 0.6186 + 0.6233 0.6257 0.6302 0.6319 0.6382 0.6421 0.6441 0.6445 + 0.6500 0.6507 0.6569 0.6584 0.6595 0.6655 0.6678 0.6710 + 0.6749 0.6809 0.6881 0.6938 0.6997 0.7000 0.7091 0.7127 + 0.7220 0.7293 0.7362 0.7442 0.7484 0.7581 0.7627 0.7673 + 0.7695 0.7826 0.7895 0.7936 0.8009 0.8047 0.8099 0.8125 + 0.8163 0.8210 0.8269 0.8310 0.8339 0.8472 0.8479 0.8520 + 0.8549 0.8632 0.8699 0.8707 0.8826 0.8871 0.8917 0.8928 + 0.8983 0.9010 0.9101 0.9173 0.9410 0.9432 0.9696 0.9718 + 0.9795 0.9896 0.9990 1.0061 1.0343 1.0417 1.0461 1.0492 + 1.0612 1.0736 1.0847 1.1007 1.1047 1.1064 1.1113 1.1384 + 1.1460 1.1522 1.1584 1.1620 1.1753 1.1805 1.1862 1.1989 + 1.2041 1.2075 1.2236 1.2343 1.2387 1.2464 1.2616 1.2740 + 1.2751 1.2767 1.2883 1.2971 1.3215 1.3269 1.3436 1.3452 + 1.3612 1.3780 1.3820 1.4130 1.4165 1.4221 1.4254 1.4263 + 1.4372 1.4530 1.4579 1.4758 1.4833 1.4893 1.5113 1.5465 + 1.5500 1.5600 1.5636 1.5664 1.5762 1.5827 1.5932 1.6047 + 1.6113 1.6149 1.6202 1.6287 1.6434 1.6541 1.6658 1.6666 + 1.6728 1.6892 1.6959 1.6980 1.7002 1.7103 1.7249 1.7268 + 1.7448 1.7512 1.7528 1.7586 1.7665 1.7767 1.7798 1.7900 + 1.7998 1.8057 1.8059 1.8169 1.8250 1.8335 1.8473 1.8557 + 1.8634 1.8757 1.8788 1.8936 1.9002 1.9089 1.9155 1.9433 + 1.9509 1.9521 1.9586 1.9682 1.9761 1.9805 1.9945 2.0002 + 2.0314 2.0338 2.0497 2.0639 2.0721 2.0783 2.0854 2.1019 + 2.1051 2.1166 2.1243 2.1294 2.1579 2.1591 2.1811 2.1855 + 2.1938 2.2006 2.2247 2.2424 2.2562 2.2592 2.2644 2.2973 + 2.3173 2.3286 2.3365 2.3531 2.3555 2.3622 2.3908 2.3983 + 2.4042 2.4171 2.4229 2.4332 2.4487 2.4583 2.4609 2.4709 + 2.4832 2.4942 2.5059 2.5140 2.5308 2.5366 2.5449 2.5525 + 2.5625 2.5854 2.5963 2.5998 2.6117 2.6192 2.6293 2.6331 + 2.6455 2.6588 2.6631 2.6802 2.6909 2.7004 2.7051 2.7068 + 2.7080 2.7173 2.7217 2.7268 2.7322 2.7408 2.7449 2.7486 + 2.7818 2.7991 2.8011 2.8079 2.8170 2.8184 2.8265 2.8363 + 2.8593 2.8617 2.8710 2.8725 2.8778 2.8838 2.8852 2.8979 + 2.9062 2.9125 2.9378 2.9461 2.9516 2.9701 2.9723 2.9852 + 2.9961 3.0053 3.0149 3.0173 3.0242 3.0414 3.0463 3.0487 + 3.0719 3.0878 3.0936 3.1106 3.1145 3.1160 3.1389 3.1525 + 3.1583 3.1618 3.1659 3.1784 3.1921 3.1935 3.1974 3.2124 + 3.2162 3.2229 3.2348 3.2384 3.2494 3.2500 3.2533 3.2636 + 3.2649 3.2675 3.2713 3.2786 3.2899 3.2940 3.2978 3.3003 + 3.3077 3.3085 3.3154 3.3276 3.3352 3.3391 3.3423 3.3453 + 3.3469 3.3587 3.3612 3.3726 3.3736 3.3880 3.3979 3.4012 + 3.4324 3.4372 3.4428 3.4475 3.4521 3.4681 3.4713 3.4937 + 3.5043 3.5082 3.5187 3.5373 3.5512 3.5523 3.5847 3.6049 + 3.6097 3.6316 3.6586 3.6801 3.6837 3.6971 3.7187 3.7427 + 3.7459 3.7683 3.7752 3.7900 3.8016 3.8085 3.8406 3.8613 + 3.8645 3.8758 3.9093 3.9340 4.0004 4.0083 4.0348 4.0423 + 4.0459 4.0468 4.0529 4.0731 4.0755 4.0881 4.0926 4.1112 + 4.1146 4.1150 4.1377 4.1468 4.1495 4.1618 4.1687 4.1712 + 4.1982 4.2092 4.2217 4.2312 4.2557 4.2586 4.2845 4.3136 + 4.3549 4.4608 4.4715 4.4726 4.4875 4.5075 4.5160 4.5247 + 4.5577 4.5947 4.6397 4.6580 4.6756 4.6903 4.7170 4.7471 + 4.7783 4.8023 4.8041 4.8241 4.8483 4.8695 4.8904 4.9401 + 4.9605 5.0414 5.0471 5.0657 5.1011 5.1231 5.1361 5.1656 + 5.1679 5.1823 5.2332 5.2712 5.2981 5.3111 5.3661 5.3776 + 5.3967 5.4072 5.4825 5.4921 5.5005 5.5098 5.6437 5.7345 + 5.7675 5.8040 5.9003 5.9212 5.9706 6.0380 6.2511 6.2998 + 6.3307 6.3502 6.3612 6.4424 6.4950 6.6061 6.6255 6.6585 + 6.7402 6.7611 6.7936 6.8209 7.0246 7.0652 7.2013 7.2175 + 7.2839 7.4547 22.4653 22.4979 22.5849 22.6687 22.6731 22.7533 + 22.7794 22.7968 22.8093 22.8748 22.9162 23.2197 23.2379 23.4494 + 44.1298 44.2052 44.4946 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 H 0.156703 + 2 C -0.719692 + 3 C 1.052692 + 4 C -0.322325 + 5 H 0.429414 + 6 C -0.699265 + 7 H 0.415791 + 8 C 0.722711 + 9 C -0.873262 + 10 H 0.299114 + 11 O -0.439374 + 12 C 0.624140 + 13 O -0.394782 + 14 O -0.122373 + 15 C -0.434319 + 16 H 0.332485 + 17 C -0.523745 + 18 H 0.335136 + 19 C -0.461617 + 20 C 0.932729 + 21 H 0.326792 + 22 C -0.428357 + 23 H 0.331754 + 24 C -0.523322 + 25 H 0.327078 + 26 C -0.793511 + 27 H 0.297053 + 28 H 0.412892 + 29 H 0.419398 + 30 H 0.320064 + ---------------------------------------- + Sum of atomic charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 4.8032 + Dipole Moment (Debye) + X 5.8099 Y -3.3610 Z 0.0053 + Tot 6.7120 + Quadrupole Moments (Debye-Ang) + XX -24.6411 XY -10.4095 YY -78.2139 + XZ 0.6606 YZ -0.2754 ZZ -92.1803 + Octopole Moments (Debye-Ang^2) + XXX 224.7779 XXY 33.3124 XYY 23.1772 + YYY -39.4598 XXZ 8.4566 XYZ 0.2140 + YYZ -1.0745 XZZ -21.5883 YZZ -2.5859 + ZZZ -0.3106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -4390.5299 XXXY -195.6880 XXYY -1142.9054 + XYYY -56.1496 YYYY -891.7523 XXXZ 23.9347 + XXYZ -0.2053 XYYZ 2.0449 YYYZ -1.0470 + XXZZ -1102.8085 XYZZ -7.2515 YYZZ -228.4529 + XZZZ -2.1358 YZZZ 0.4236 ZZZZ -331.7713 + ----------------------------------------------------------------- + Total job time: 27327.46s(wall), 207265.16s(cpu) + Mon Jul 8 17:47:51 2024 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 0815560..63fffbc 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1077,6 +1077,7 @@ regressions: - loc_entry: QChem/QChem5.4/fsm_ring_closing_10_3_bfgs.out - loc_entry: QChem/QChem5.4/fsm_ring_closing_10_3_cg.out - loc_entry: QChem/QChem5.4/fsm_ring_closing_4_3_cg.out + - loc_entry: QChem/QChem6.1/td_bnparaben+h.out - loc_entry: Turbomole/Turbomole7.2/au2_n22_cl_+_bp86-d3bj-deftzvp - loc_entry: Turbomole/Turbomole7.2/dvb_gopt_b3-lyp_Gaussian - loc_entry: Turbomole/Turbomole7.4/benzene_cubes