Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129600.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129601. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li H 1 R Variables: R 1.61453 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 7 1 AtmWgt= 7.0160045 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 Leave Link 101 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.614530 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.403632 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 Leave Link 202 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 43 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 0.5988000000D+04 0.1746665620D-03 0.8989000000D+03 0.1348687098D-02 0.2059000000D+03 0.6961571010D-02 0.5924000000D+02 0.2742024687D-01 0.1987000000D+02 0.8698793269D-01 0.7406000000D+01 0.2118377189D+00 0.2930000000D+01 0.3948138846D+00 0.1189000000D+01 0.4034615581D+00 Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 0.2059000000D+03 0.6657355503D-04 0.5924000000D+02 -0.3177819442D-03 0.1987000000D+02 -0.8127802512D-03 0.7406000000D+01 -0.1693763873D-01 0.2930000000D+01 -0.5309571794D-01 0.1189000000D+01 -0.3079847608D+00 0.4798000000D+00 -0.6765232842D+00 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051 0.7594920000D-02 0.1000000000D+01 Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.762754751051 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.762754751051 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.762754751051 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.762754751051 0.9101490000D-02 0.1000000000D+01 Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.762754751051 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.762754751051 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.762754751051 0.3676776000D-01 0.1000000000D+01 Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.762754751051 0.1829000000D+00 0.1000000000D+01 Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.762754751051 0.8078950000D-01 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.288264253153 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.288264253153 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.288264253153 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.288264253153 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.288264253153 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.288264253153 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.288264253153 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.288264253153 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.288264253153 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 101 primitive gaussians, 80 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 69 RedAO= T EigKep= 2.00D-03 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Harris En= -8.04296117386459 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928190. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.95904439438306 DIIS: error= 2.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.95904439438306 IErMin= 1 ErrMin= 2.19D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.76D-02 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.265 Goal= None Shift= 0.000 GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.40D-03 MaxDP=5.87D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -7.97172782119135 Delta-E= -0.012683426808 Rises=F Damp=T DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.97172782119135 IErMin= 2 ErrMin= 1.13D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.76D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.113D+01 0.213D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.100D+01 0.200D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=3.53D-02 DE=-1.27D-02 OVMax= 2.43D-02 Cycle 3 Pass 1 IDiag 1: E= -7.98672381322225 Delta-E= -0.014995992031 Rises=F Damp=F DIIS: error= 8.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.98672381322225 IErMin= 3 ErrMin= 8.27D-04 ErrMax= 8.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 5.05D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03 Coeff-Com: 0.406D+00-0.767D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.403D+00-0.760D+00 0.136D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.85D-03 DE=-1.50D-02 OVMax= 1.10D-02 Cycle 4 Pass 1 IDiag 1: E= -7.98681454988064 Delta-E= -0.000090736658 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.98681454988064 IErMin= 4 ErrMin= 2.12D-04 ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.174D+00 0.335D+00-0.823D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.334D+00-0.822D+00 0.166D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=6.24D-05 MaxDP=1.52D-03 DE=-9.07D-05 OVMax= 4.86D-03 Cycle 5 Pass 1 IDiag 1: E= -7.98682453499579 Delta-E= -0.000009985115 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.98682453499579 IErMin= 5 ErrMin= 5.12D-05 ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01 Coeff: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=3.23D-04 DE=-9.99D-06 OVMax= 5.42D-04 Cycle 6 Pass 1 IDiag 1: E= -7.98682472127751 Delta-E= -0.000000186282 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.98682472127751 IErMin= 6 ErrMin= 8.53D-06 ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01 Coeff: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=5.11D-05 DE=-1.86D-07 OVMax= 1.86D-04 Cycle 7 Pass 1 IDiag 1: E= -7.98682473256578 Delta-E= -0.000000011288 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.98682473256578 IErMin= 7 ErrMin= 6.82D-07 ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00 Coeff-Com: 0.118D+01 Coeff: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00 Coeff: 0.118D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=4.00D-06 DE=-1.13D-08 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: E= -7.98682473263318 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.98682473263318 IErMin= 8 ErrMin= 8.99D-08 ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01 Coeff-Com: -0.294D+00 0.126D+01 Coeff: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01 Coeff: -0.294D+00 0.126D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=7.03D-07 DE=-6.74D-11 OVMax= 1.06D-06 Cycle 9 Pass 1 IDiag 1: E= -7.98682473263383 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.99D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.98682473263383 IErMin= 9 ErrMin= 5.99D-09 ErrMax= 5.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02 Coeff-Com: 0.520D-01-0.272D+00 0.123D+01 Coeff: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02 Coeff: 0.520D-01-0.272D+00 0.123D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=4.17D-08 DE=-6.52D-13 OVMax= 1.14D-07 SCF Done: E(ROHF) = -7.98682473263 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.980470346271D+00 PE=-2.042408250047D+01 EE= 3.473509377131D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 14.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.73D-04 Largest core mixing into a valence orbital is 9.51D-05 Largest valence mixing into a core orbital is 5.73D-04 Largest core mixing into a valence orbital is 9.51D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 2 NBE= 2 NFC= 1 NFV= 0 NROrb= 68 NOA= 1 NOB= 1 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.12181437D+02 **** Warning!!: The largest beta MO coefficient is 0.12181437D+02 Singles contribution to E2= -0.1069130817D-15 Leave Link 801 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 7.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 13421457867 LASXX= 40321 LTotXX= 40321 LenRXX= 40321 LTotAB= 42960 MaxLAS= 220320 LenRXY= 220320 NonZer= 232968 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 981537 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 13421457867 LASXX= 40321 LTotXX= 40321 LenRXX= 40321 LTotAB= 41558 MaxLAS= 220320 LenRXY= 220320 NonZer= 232968 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 981537 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.1535565622D-01 E2= -0.2817678880D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007648578D+01 E2 = -0.2817678880D-01 EUMP2 = -0.80150015214299D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79868247326D+01 E(PMP2)= -0.80150015214D+01 Leave Link 804 at Fri Apr 5 07:50:53 2019, MaxMem= 13421772800 cpu: 9.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.61656680D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7179912D-03 conv= 1.00D-05. RLE energy= -0.0277506592 E3= -0.57329949D-02 EROMP3= -0.80207345163D+01 E4(SDQ)= -0.16890878D-02 ROMP4(SDQ)= -0.80224236041D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27744116E-01 E(Corr)= -8.0145688483 NORM(A)= 0.10073517D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.6914499D-02 conv= 1.00D-05. RLE energy= -0.0282294896 DE(Corr)= -0.33380446E-01 E(CORR)= -8.0202051784 Delta=-5.64D-03 NORM(A)= 0.10076726D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.4930007D-02 conv= 1.00D-05. RLE energy= -0.0306904773 DE(Corr)= -0.33542004E-01 E(CORR)= -8.0203667368 Delta=-1.62D-04 NORM(A)= 0.10095343D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4690679D-02 conv= 1.00D-05. RLE energy= -0.0345281733 DE(Corr)= -0.34387176E-01 E(CORR)= -8.0212119088 Delta=-8.45D-04 NORM(A)= 0.10131248D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 8.2565699D-03 conv= 1.00D-05. RLE energy= -0.0332071262 DE(Corr)= -0.35730082E-01 E(CORR)= -8.0225548145 Delta=-1.34D-03 NORM(A)= 0.10118978D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.3710593D-02 conv= 1.00D-05. RLE energy= -0.0363990845 DE(Corr)= -0.35281943E-01 E(CORR)= -8.0221066757 Delta= 4.48D-04 NORM(A)= 0.10153478D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 3.2740324D-04 conv= 1.00D-05. RLE energy= -0.0363696926 DE(Corr)= -0.36381620E-01 E(CORR)= -8.0232063526 Delta=-1.10D-03 NORM(A)= 0.10153062D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.1941986D-04 conv= 1.00D-05. RLE energy= -0.0363696842 DE(Corr)= -0.36371314E-01 E(CORR)= -8.0231960464 Delta= 1.03D-05 NORM(A)= 0.10153058D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0835921D-05 conv= 1.00D-05. RLE energy= -0.0363718921 DE(Corr)= -0.36370947E-01 E(CORR)= -8.0231956795 Delta= 3.67D-07 NORM(A)= 0.10153100D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2095461D-05 conv= 1.00D-05. RLE energy= -0.0363719339 DE(Corr)= -0.36371878E-01 E(CORR)= -8.0231966101 Delta=-9.31D-07 NORM(A)= 0.10153105D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8804722D-06 conv= 1.00D-05. RLE energy= -0.0363719656 DE(Corr)= -0.36371935E-01 E(CORR)= -8.0231966673 Delta=-5.72D-08 NORM(A)= 0.10153106D+01 CI/CC converged in 11 iterations to DelEn=-5.72D-08 Conv= 1.00D-07 ErrA1= 4.88D-06 Conv= 1.00D-05 Largest amplitude= 4.05D-02 Time for triples= 0.04 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.80231966673D+01 Discarding MO integrals. Leave Link 913 at Fri Apr 5 07:50:56 2019, MaxMem= 13421772800 cpu: 87.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.44782 -0.30048 Alpha virt. eigenvalues -- -0.00756 0.01611 0.01611 0.02360 0.02611 Alpha virt. eigenvalues -- 0.05185 0.05185 0.07678 0.09973 0.10389 Alpha virt. eigenvalues -- 0.10389 0.11181 0.11181 0.11734 0.15107 Alpha virt. eigenvalues -- 0.15107 0.21230 0.26833 0.30234 0.30234 Alpha virt. eigenvalues -- 0.30421 0.30421 0.31992 0.31992 0.32013 Alpha virt. eigenvalues -- 0.33217 0.33663 0.33663 0.34029 0.34029 Alpha virt. eigenvalues -- 0.42301 0.42301 0.46504 0.54417 0.54417 Alpha virt. eigenvalues -- 0.64646 0.81118 0.81118 0.81213 0.81213 Alpha virt. eigenvalues -- 0.81973 0.84882 0.88446 0.88446 0.93844 Alpha virt. eigenvalues -- 0.93844 0.94989 0.94989 1.06714 1.09459 Alpha virt. eigenvalues -- 1.09459 1.29282 1.29834 1.29834 1.54817 Alpha virt. eigenvalues -- 1.58350 1.58350 3.26030 3.48113 4.09846 Alpha virt. eigenvalues -- 4.09846 4.16803 4.16803 4.25484 4.53050 Alpha virt. eigenvalues -- 4.53050 4.67599 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.44782 -0.30048 -0.00756 0.01611 0.01611 1 1 Li 1S 0.75914 -0.08374 -0.03336 0.00000 0.00000 2 2S -0.28277 0.10398 0.04478 0.00000 0.00000 3 3S -0.04575 0.28676 0.00334 0.00000 0.00000 4 4S 0.00848 0.05498 0.10112 0.00000 0.00000 5 5S -0.00039 -0.00575 0.63018 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.01765 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.01765 8 6PZ 0.02789 -0.14736 0.07225 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.18179 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.18179 11 7PZ 0.01750 -0.11643 0.23775 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.40834 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.40834 14 8PZ -0.00758 0.00709 0.16481 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 1.24928 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 1.24928 17 9PZ 0.00214 -0.00115 0.33745 0.00000 0.00000 18 10D 0 -0.00914 0.02934 0.00809 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00930 0.00000 20 10D-1 0.00000 0.00000 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0.00000 0.00000 0.00091 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00091 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00205 0.00698 -0.00118 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00688 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00688 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02360 0.02611 0.05185 0.05185 0.07678 1 1 Li 1S -0.03753 0.00013 0.00000 0.00000 0.04402 2 2S 0.05754 0.00148 0.00000 0.00000 -0.03927 3 3S 0.19106 -0.36540 0.00000 0.00000 0.81357 4 4S -1.19568 -1.37791 0.00000 0.00000 -6.04342 5 5S -1.56911 -1.00105 0.00000 0.00000 -0.52986 6 6PX 0.00000 0.00000 0.09554 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.09554 0.00000 8 6PZ 0.06671 0.01250 0.00000 0.00000 -0.12420 9 7PX 0.00000 0.00000 -0.25357 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.25357 0.00000 11 7PZ 0.01051 0.60523 0.00000 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12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00685 -0.01586 0.00000 0.00000 -0.04237 34 13F+1 0.00000 0.00000 -0.01327 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 -0.01327 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00310 0.06311 0.00000 0.00000 0.11215 41 14F+1 0.00000 0.00000 -0.02809 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 -0.02809 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S -0.01726 0.01812 0.00000 0.00000 0.02956 48 2S -0.02064 -0.02559 0.00000 0.00000 0.02252 49 3S -0.22352 0.67989 0.00000 0.00000 -0.13430 50 4S 3.01510 2.04117 0.00000 0.00000 6.38228 51 5PX 0.00000 0.00000 0.00087 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00087 0.00000 53 5PZ -0.00026 0.00077 0.00000 0.00000 0.00381 54 6PX 0.00000 0.00000 0.00634 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00634 0.00000 56 6PZ 0.00289 -0.00641 0.00000 0.00000 -0.03595 57 7PX 0.00000 0.00000 0.14743 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.14743 0.00000 59 7PZ -0.01421 0.17205 0.00000 0.00000 -0.16141 60 8D 0 -0.00034 -0.00068 0.00000 0.00000 0.00143 61 8D+1 0.00000 0.00000 -0.00130 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 -0.00130 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00360 0.01123 0.00000 0.00000 -0.02317 66 9D+1 0.00000 0.00000 0.02469 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.02469 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.09973 0.10389 0.10389 0.11181 0.11181 1 1 Li 1S 0.03322 0.00000 0.00000 0.00000 0.00000 2 2S -0.04165 0.00000 0.00000 0.00000 0.00000 3 3S -0.44731 0.00000 0.00000 0.00000 0.00000 4 4S -7.52155 0.00000 0.00000 0.00000 0.00000 5 5S -1.47168 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 -0.06907 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.06907 8 6PZ 0.05041 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.07245 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.07245 11 7PZ 1.11403 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.35159 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.35159 14 8PZ 3.10585 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.18021 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.18021 17 9PZ 0.21542 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.10090 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.13991 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.13991 21 10D+2 0.00000 0.11729 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.11729 0.00000 0.00000 23 11D 0 0.10024 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0.00001 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00000 62 8D-1 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 66 9D+1 0.00000 67 9D-1 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50225 0.75112 0.75112 0.00000 2 2S 0.47847 0.23923 0.23923 0.00000 3 3S 0.32151 0.16076 0.16076 0.00000 4 4S 0.06556 0.03278 0.03278 0.00000 5 5S -0.00378 -0.00189 -0.00189 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.16005 0.08002 0.08002 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.12941 0.06471 0.06471 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.00460 -0.00230 -0.00230 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00037 0.00019 0.00019 0.00000 18 10D 0 0.01890 0.00945 0.00945 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.01435 0.00717 0.00717 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00230 0.00115 0.00115 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00433 0.00217 0.00217 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00156 0.00078 0.00078 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.20417 0.10208 0.10208 0.00000 48 2S 0.52108 0.26054 0.26054 0.00000 49 3S 0.50754 0.25377 0.25377 0.00000 50 4S 0.06132 0.03066 0.03066 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00024 0.00012 0.00012 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00410 0.00205 0.00205 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00998 0.00499 0.00499 0.00000 60 8D 0 0.00005 0.00002 0.00002 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00083 0.00041 0.00041 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.260433 0.430255 2 H 0.430255 0.879057 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.309312 0.000000 2 H -0.309312 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 0.000000 Electronic spatial extent (au): = 20.3762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.0503 Tot= 6.0503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2835 YY= -5.2835 ZZ= -7.4492 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7219 YY= 0.7219 ZZ= -1.4438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5572 XYY= 0.0000 XXY= 0.0000 XXZ= 4.3384 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7409 YYYY= -11.7409 ZZZZ= -38.1875 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9136 XXZZ= -8.0292 YYZZ= -8.0292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.832780444388D-01 E-N=-2.042408252974D+01 KE= 7.980470346271D+00 Symmetry A1 KE= 7.980470346271D+00 Symmetry A2 KE=-9.203432476627D-53 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.447821 3.605017 2 O -0.300475 0.385218 3 V -0.007565 0.052463 4 V 0.016112 0.022250 5 V 0.016112 0.022250 6 V 0.023603 0.072458 7 V 0.026110 0.023175 8 V 0.051850 0.080783 9 V 0.051850 0.080783 10 V 0.076777 0.126772 11 V 0.099726 0.122006 12 V 0.103890 0.113564 13 V 0.103890 0.113564 14 V 0.111809 0.112850 15 V 0.111809 0.112850 16 V 0.117336 0.134580 17 V 0.151066 0.220265 18 V 0.151066 0.220265 19 V 0.212303 0.343162 20 V 0.268330 0.360980 21 V 0.302336 0.340383 22 V 0.302336 0.340383 23 V 0.304209 0.344454 24 V 0.304209 0.344454 25 V 0.319925 0.335577 26 V 0.319925 0.335577 27 V 0.320133 0.401036 28 V 0.332173 0.354078 29 V 0.336634 0.345371 30 V 0.336634 0.345371 31 V 0.340292 0.342475 32 V 0.340292 0.342475 33 V 0.423013 0.526615 34 V 0.423013 0.526615 35 V 0.465045 0.560489 36 V 0.544167 0.705959 37 V 0.544167 0.705959 38 V 0.646464 0.917601 39 V 0.811183 0.942319 40 V 0.811183 0.942319 41 V 0.812135 0.936565 42 V 0.812135 0.936565 43 V 0.819728 1.033477 44 V 0.848821 0.993516 45 V 0.884456 0.970892 46 V 0.884456 0.970892 47 V 0.938439 1.016188 48 V 0.938439 1.016188 49 V 0.949891 1.002292 50 V 0.949891 1.002292 51 V 1.067139 1.319667 52 V 1.094593 1.065535 53 V 1.094593 1.065535 54 V 1.292815 1.641679 55 V 1.298336 1.336144 56 V 1.298336 1.336144 57 V 1.548174 1.894056 58 V 1.583503 1.706682 59 V 1.583503 1.706682 60 V 3.260295 4.496281 61 V 3.481130 7.559070 62 V 4.098462 4.196219 63 V 4.098462 4.196219 64 V 4.168031 4.289166 65 V 4.168031 4.289166 66 V 4.254841 4.543839 67 V 4.530497 4.923316 68 V 4.530497 4.923316 69 V 4.675993 5.467277 Total kinetic energy from orbitals= 7.980470346271D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1Li1\LOOS\05-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452 972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868247\MP2=-8.0150015\ MP3=-8.0207345\PUHF=-7.9868247\PMP2-0=-8.0150015\MP4SDQ=-8.0224236\CCS D=-8.0231967\CCSD(T)=-8.0231967\RMSD=2.556e-09\PG=C*V [C*(H1Li1)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 2 minutes 23.4 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 07:50:57 2019.