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Added tests for MN15 and MN15-L. Test for PBE0-DH fails.
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| Original file line number | Diff line number | Diff line change |
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| Entering Link 1 = C:\G16W\l1.exe PID= 12120. | ||
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| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, | ||
| Gaussian, Inc. All Rights Reserved. | ||
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| This is part of the Gaussian(R) 16 program. It is based on | ||
| the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), | ||
| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), | ||
| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), | ||
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| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), | ||
| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), | ||
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| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon | ||
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| Gaussian, Inc. | ||
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| --------------------------------------------------------------- | ||
| Warning -- This program may not be used in any manner that | ||
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| --------------------------------------------------------------- | ||
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| Cite this work as: | ||
| Gaussian 16, Revision A.03, | ||
| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, | ||
| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, | ||
| G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, | ||
| J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, | ||
| J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, | ||
| F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, | ||
| T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, | ||
| G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, | ||
| J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, | ||
| T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, | ||
| F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, | ||
| V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, | ||
| K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, | ||
| J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, | ||
| J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, | ||
| J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. | ||
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| ****************************************** | ||
| Gaussian 16: IA32W-G16RevA.03 25-Dec-2016 | ||
| 02-Feb-2018 | ||
| ****************************************** | ||
| ------------------------------------- | ||
| # cc-pvdz 5d int=grid=99770 pbe0dh sp | ||
| ------------------------------------- | ||
| 1/38=1,172=1/1; | ||
| 2/12=2,17=6,18=5,40=1/2; | ||
| 3/5=16,8=1,11=9,25=1,30=1,74=-78,75=99770/1,2,3; | ||
| 4//1; | ||
| 5/5=2,38=5/2; | ||
| 8/10=1/1; | ||
| 9/16=-3/6; | ||
| 6/7=2,8=2,9=2,10=2/1; | ||
| 99/5=1,9=1/99; | ||
| -- | ||
| Ne | ||
| -- | ||
| Symbolic Z-matrix: | ||
| Charge = 0 Multiplicity = 1 | ||
| Ne 0. 0. 0. | ||
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| Input orientation: | ||
| --------------------------------------------------------------------- | ||
| Center Atomic Atomic Coordinates (Angstroms) | ||
| Number Number Type X Y Z | ||
| --------------------------------------------------------------------- | ||
| 1 10 0 0.000000 0.000000 0.000000 | ||
| --------------------------------------------------------------------- | ||
| Stoichiometry Ne | ||
| Framework group OH[O(Ne)] | ||
| Deg. of freedom 0 | ||
| Full point group OH NOp 48 | ||
| Largest Abelian subgroup D2H NOp 8 | ||
| Largest concise Abelian subgroup C1 NOp 1 | ||
| Standard orientation: | ||
| --------------------------------------------------------------------- | ||
| Center Atomic Atomic Coordinates (Angstroms) | ||
| Number Number Type X Y Z | ||
| --------------------------------------------------------------------- | ||
| 1 10 0 0.000000 0.000000 0.000000 | ||
| --------------------------------------------------------------------- | ||
| Standard basis: CC-pVDZ (5D, 7F) | ||
| There are 6 symmetry adapted cartesian basis functions of AG symmetry. | ||
| There are 1 symmetry adapted cartesian basis functions of B1G symmetry. | ||
| There are 1 symmetry adapted cartesian basis functions of B2G symmetry. | ||
| There are 1 symmetry adapted cartesian basis functions of B3G symmetry. | ||
| There are 0 symmetry adapted cartesian basis functions of AU symmetry. | ||
| There are 2 symmetry adapted cartesian basis functions of B1U symmetry. | ||
| There are 2 symmetry adapted cartesian basis functions of B2U symmetry. | ||
| There are 2 symmetry adapted cartesian basis functions of B3U symmetry. | ||
| There are 5 symmetry adapted basis functions of AG symmetry. | ||
| There are 1 symmetry adapted basis functions of B1G symmetry. | ||
| There are 1 symmetry adapted basis functions of B2G symmetry. | ||
| There are 1 symmetry adapted basis functions of B3G symmetry. | ||
| There are 0 symmetry adapted basis functions of AU symmetry. | ||
| There are 2 symmetry adapted basis functions of B1U symmetry. | ||
| There are 2 symmetry adapted basis functions of B2U symmetry. | ||
| There are 2 symmetry adapted basis functions of B3U symmetry. | ||
| 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions | ||
| 5 alpha electrons 5 beta electrons | ||
| nuclear repulsion energy 0.0000000000 Hartrees. | ||
| NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F | ||
| Integral buffers will be 262144 words long. | ||
| Regular integral format. | ||
| Two-electron integral symmetry is turned on. | ||
| One-electron integrals computed using PRISM. | ||
| NBasis= 14 RedAO= T EigKep= 2.11D-01 NBF= 5 1 1 1 0 2 2 2 | ||
| NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 | ||
| ExpMin= 4.32D-01 ExpMax= 1.79D+04 ExpMxC= 6.12D+02 IAcc=4 IRadAn= 199770 AccDes= 0.00D+00 | ||
| Harris functional with IExCor= 1009 and IRadAn= 199770 diagonalized for initial guess. | ||
| HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 199770 IDoV= 1 UseB2=F ITyADJ=14 | ||
| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 | ||
| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 | ||
| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T | ||
| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 | ||
| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 | ||
| Petite list used in FoFCou. | ||
| Initial guess orbital symmetries: | ||
| Occupied (A1G) (A1G) (T1U) (T1U) (T1U) | ||
| Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) | ||
| (T2G) | ||
| The electronic state of the initial guess is 1-A1G. | ||
| Keep R1 ints in memory in symmetry-blocked form, NReq=865958. | ||
| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. | ||
| Requested convergence on MAX density matrix=1.00D-06. | ||
| Requested convergence on energy=1.00D-06. | ||
| No special actions if energy rises. | ||
| Integral accuracy reduced to 1.0D-05 until final iterations. | ||
| Initial convergence to 1.0D-05 achieved. Increase integral accuracy. | ||
| SCF Done: E(RPBE0DH) = -128.773106818 A.U. after 6 cycles | ||
| NFock= 6 Conv=0.28D-08 -V/T= 2.0027 | ||
| DoSCS=T DFT=T ScalE2(SS,OS)= 0.125000 0.125000 | ||
| ExpMin= 4.32D-01 ExpMax= 1.79D+04 ExpMxC= 6.12D+02 IAcc=4 IRadAn= 199770 AccDes= 0.00D+00 | ||
| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 199770 IDoV=-2 UseB2=F ITyADJ=14 | ||
| ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 | ||
| Range of M.O.s used for correlation: 2 14 | ||
| NBasis= 14 NAE= 5 NBE= 5 NFC= 1 NFV= 0 | ||
| NROrb= 13 NOA= 4 NOB= 4 NVA= 9 NVB= 9 | ||
| DoSCS=T DFT=T ScalE2(SS,OS)= 0.125000 0.125000 | ||
| Fully in-core method, ICMem= 6025296. | ||
| JobTyp=1 Pass 1 fully in-core, NPsUse= 1. | ||
| Spin components of T(2) and E(2): | ||
| alpha-alpha T2 = 0.4884296092D-02 E2= -0.3612562526D-02 | ||
| alpha-beta T2 = 0.2577501317D-01 E2= -0.1919192034D-01 | ||
| beta-beta T2 = 0.4884296092D-02 E2= -0.3612562526D-02 | ||
| E2(PBE0DH) = -0.2641704539D-01 E(PBE0DH) = -0.12879952386314D+03 | ||
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| ********************************************************************** | ||
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| Population analysis using the SCF density. | ||
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| ********************************************************************** | ||
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| Orbital symmetries: | ||
| Occupied (A1G) (A1G) (T1U) (T1U) (T1U) | ||
| Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) | ||
| (T2G) | ||
| The electronic state is 1-A1G. | ||
| Alpha occ. eigenvalues -- -31.62497 -1.62331 -0.65406 -0.65406 -0.65406 | ||
| Alpha virt. eigenvalues -- 1.49103 1.49103 1.49103 1.94543 4.88798 | ||
| Alpha virt. eigenvalues -- 4.88798 4.88798 4.88798 4.88798 | ||
| Condensed to atoms (all electrons): | ||
| 1 | ||
| 1 Ne 10.000000 | ||
| Mulliken charges: | ||
| 1 | ||
| 1 Ne 0.000000 | ||
| Sum of Mulliken charges = 0.00000 | ||
| Mulliken charges with hydrogens summed into heavy atoms: | ||
| 1 | ||
| 1 Ne 0.000000 | ||
| Electronic spatial extent (au): <R**2>= 9.0735 | ||
| Charge= 0.0000 electrons | ||
| Dipole moment (field-independent basis, Debye): | ||
| X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 | ||
| Quadrupole moment (field-independent basis, Debye-Ang): | ||
| XX= -4.0681 YY= -4.0681 ZZ= -4.0681 | ||
| XY= 0.0000 XZ= 0.0000 YZ= 0.0000 | ||
| Traceless Quadrupole moment (field-independent basis, Debye-Ang): | ||
| XX= 0.0000 YY= 0.0000 ZZ= 0.0000 | ||
| XY= 0.0000 XZ= 0.0000 YZ= 0.0000 | ||
| Octapole moment (field-independent basis, Debye-Ang**2): | ||
| XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 | ||
| XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 | ||
| YYZ= 0.0000 XYZ= 0.0000 | ||
| Hexadecapole moment (field-independent basis, Debye-Ang**3): | ||
| XXXX= -1.7051 YYYY= -1.7051 ZZZZ= -1.7051 XXXY= 0.0000 | ||
| XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 | ||
| ZZZY= 0.0000 XXYY= -0.5684 XXZZ= -0.5684 YYZZ= -0.5684 | ||
| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 | ||
| N-N= 0.000000000000D+00 E-N=-3.110406132965D+02 KE= 1.284234347917D+02 | ||
| Symmetry AG KE= 1.028582595447D+02 | ||
| Symmetry B1G KE= 1.523912270273D-61 | ||
| Symmetry B2G KE= 1.902577095038D-61 | ||
| Symmetry B3G KE= 1.944476951706D-61 | ||
| Symmetry AU KE= 0.000000000000D+00 | ||
| Symmetry B1U KE= 8.521725082336D+00 | ||
| Symmetry B2U KE= 8.521725082336D+00 | ||
| Symmetry B3U KE= 8.521725082336D+00 | ||
| 1|1|UNPC-THIRTY|SP|RPBE0DH-FC|CC-pVDZ|Ne1|DANIEL OBENCHAIN|02-Feb-2018 | ||
| |0||# cc-pvdz 5d int=grid=99770 pbe0dh sp||Ne||0,1|Ne,0,0.,0.,0.||Vers | ||
| ion=IA32W-G16RevA.03|State=1-A1G|HF=-128.7731068|MP2=-128.7995239|RMSD | ||
| =2.841e-009|PG=OH [O(Ne1)]||@ | ||
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| COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. | ||
| Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. | ||
| Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. | ||
| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 | ||
| Normal termination of Gaussian 16 at Fri Feb 02 10:53:04 2018. |
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