Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out AtFile(1): Li.gbs AtFile(1): H.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35934.inp" -scrdir="/mnt/beegfs/tmpdir/44040/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35935. 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 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:56:57 2019, MaxMem= 0 cpu: 0.0 (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 Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.1 (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 Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04 Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03 Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03 Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02 Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02 Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01 Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01 Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01 Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01 S 9 1.00 Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05 Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04 Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04 Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03 Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02 Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02 Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02 Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02 Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01 S 1 1.00 Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03 Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02 Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01 P 1 1.00 Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 3 1.00 Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03 Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02 Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01 S 1 1.00 Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 41 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 0.1974000000D+01 0.1000000000D+01 Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.762754751051 0.6830000000D+00 0.1000000000D+01 Atom Li1 Shell 7 P 3 bf 7 - 9 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 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.762754751051 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.762754751051 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.762754751051 0.7320000000D+01 0.1000000000D+01 Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.762754751051 0.1875000000D+01 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.762754751051 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.762754751051 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.762754751051 0.4912000000D+01 0.1000000000D+01 Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.762754751051 0.1829000000D+00 0.1000000000D+01 Atom H2 Shell 16 S 3 bf 44 - 44 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 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.288264253153 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.288264253153 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.288264253153 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.288264253153 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.288264253153 0.1057000000D+01 0.1000000000D+01 There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 85 primitive gaussians, 64 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 Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1 (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= 57 RedAO= T EigKep= 2.24D-03 NBF= 26 5 13 13 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13 Leave Link 302 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 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= -8.04349847185144 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.2 (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=3365589. IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193 LenX= 32801193 LenY= 32796656 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.95849869044133 DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.95849869044133 IErMin= 1 ErrMin= 2.08D-02 ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02 IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-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=2.63D-03 MaxDP=6.15D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -7.97143068412023 Delta-E= -0.012931993679 Rises=F Damp=T DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.97143068412023 IErMin= 2 ErrMin= 1.26D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-03 BMatP= 1.85D-02 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.997D+00 0.200D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=3.70D-02 DE=-1.29D-02 OVMax= 2.42D-02 Cycle 3 Pass 1 IDiag 1: E= -7.98672961859568 Delta-E= -0.015298934475 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.98672961859568 IErMin= 3 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.40D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.377D+00-0.711D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.372D+00-0.701D+00 0.133D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=3.40D-03 DE=-1.53D-02 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: E= -7.98682156692803 Delta-E= -0.000091948332 Rises=F Damp=F DIIS: error= 2.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.98682156692803 IErMin= 4 ErrMin= 2.79D-04 ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: -0.147D+00 0.283D+00-0.766D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D+00 0.282D+00-0.763D+00 0.163D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=1.51D-03 DE=-9.19D-05 OVMax= 4.95D-03 Cycle 5 Pass 1 IDiag 1: E= -7.98683252329811 Delta-E= -0.000010956370 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.98683252329811 IErMin= 5 ErrMin= 4.28D-05 ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01 Coeff: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.30D-04 DE=-1.10D-05 OVMax= 6.90D-04 Cycle 6 Pass 1 IDiag 1: E= -7.98683278489231 Delta-E= -0.000000261594 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.98683278489231 IErMin= 6 ErrMin= 6.66D-06 ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01 Coeff: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=5.60D-05 DE=-2.62D-07 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: E= -7.98683279629660 Delta-E= -0.000000011404 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.98683279629660 IErMin= 7 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00 Coeff-Com: 0.115D+01 Coeff: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00 Coeff: 0.115D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=1.09D-05 DE=-1.14D-08 OVMax= 9.79D-06 Cycle 8 Pass 1 IDiag 1: E= -7.98683279636078 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.98683279636078 IErMin= 8 ErrMin= 7.31D-08 ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01 Coeff-Com: -0.308D+00 0.127D+01 Coeff: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01 Coeff: -0.308D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=5.11D-07 DE=-6.42D-11 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -7.98683279636160 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.77D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.98683279636160 IErMin= 9 ErrMin= 5.77D-09 ErrMax= 5.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02 Coeff-Com: 0.641D-01-0.328D+00 0.127D+01 Coeff: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02 Coeff: 0.641D-01-0.328D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=9.58D-08 DE=-8.15D-13 OVMax= 1.31D-07 SCF Done: E(ROHF) = -7.98683279636 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0006 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.982107287691D+00 PE=-2.042665908790D+01 EE= 3.474440959405D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.4 (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 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 2 NBE= 2 NFC= 0 NFV= 0 NROrb= 57 NOA= 2 NOB= 2 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.12564651D+02 **** Warning!!: The largest beta MO coefficient is 0.12564651D+02 Singles contribution to E2= -0.4680231467D-16 Leave Link 801 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 33268281 LASXX= 47957 LTotXX= 47957 LenRXX= 47957 LTotAB= 51894 MaxLAS= 237120 LenRXY= 237120 NonZer= 251484 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1005973 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (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= 2 LenV= 33268281 LASXX= 47957 LTotXX= 47957 LenRXX= 237120 LTotAB= 47841 MaxLAS= 237120 LenRXY= 47841 NonZer= 251484 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1005857 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.5549726780D-04 E2= -0.3228596048D-03 alpha-beta T2 = 0.1742603766D-01 E2= -0.6418392771D-01 beta-beta T2 = 0.5549726780D-04 E2= -0.3228596048D-03 ANorm= 0.1008730406D+01 E2 = -0.6482964692D-01 EUMP2 = -0.80516624432807D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79868327964D+01 E(PMP2)= -0.80516624433D+01 Leave Link 804 at Tue Apr 9 11:57:00 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=3313708. 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= 1653 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= 10 NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. MP4(R+Q)= 0.10204860D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.4293948D-03 conv= 1.00D-05. RLE energy= -0.0642890316 E3= -0.96596985D-02 EROMP3= -0.80613221418D+01 E4(SDQ)= -0.21631437D-02 ROMP4(SDQ)= -0.80634852855D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.64284486E-01 E(Corr)= -8.0511172819 NORM(A)= 0.10084185D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.8590868D-02 conv= 1.00D-05. RLE energy= -0.0652243288 DE(Corr)= -0.73828881E-01 E(CORR)= -8.0606616772 Delta=-9.54D-03 NORM(A)= 0.10088217D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.5343318D-02 conv= 1.00D-05. RLE energy= -0.0681946543 DE(Corr)= -0.74068324E-01 E(CORR)= -8.0609011208 Delta=-2.39D-04 NORM(A)= 0.10103797D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.4585808D-02 conv= 1.00D-05. RLE energy= -0.0854757010 DE(Corr)= -0.74884797E-01 E(CORR)= -8.0617175931 Delta=-8.16D-04 NORM(A)= 0.10234678D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.0121567D-02 conv= 1.00D-05. RLE energy= -0.0771239368 DE(Corr)= -0.79599655E-01 E(CORR)= -8.0664324516 Delta=-4.71D-03 NORM(A)= 0.10164658D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.7084918D-03 conv= 1.00D-05. RLE energy= -0.0774439691 DE(Corr)= -0.77354976E-01 E(CORR)= -8.0641877725 Delta= 2.24D-03 NORM(A)= 0.10168297D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 2.9584015D-04 conv= 1.00D-05. RLE energy= -0.0774665067 DE(Corr)= -0.77451951E-01 E(CORR)= -8.0642847474 Delta=-9.70D-05 NORM(A)= 0.10168765D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.1920008D-04 conv= 1.00D-05. RLE energy= -0.0774552806 DE(Corr)= -0.77460597E-01 E(CORR)= -8.0642933931 Delta=-8.65D-06 NORM(A)= 0.10168614D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.0999893D-05 conv= 1.00D-05. RLE energy= -0.0774569280 DE(Corr)= -0.77456322E-01 E(CORR)= -8.0642891186 Delta= 4.27D-06 NORM(A)= 0.10168637D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.0366922D-05 conv= 1.00D-05. RLE energy= -0.0774568773 DE(Corr)= -0.77456974E-01 E(CORR)= -8.0642897703 Delta=-6.52D-07 NORM(A)= 0.10168635D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.3711644D-06 conv= 1.00D-05. RLE energy= -0.0774569196 DE(Corr)= -0.77456898E-01 E(CORR)= -8.0642896947 Delta= 7.56D-08 NORM(A)= 0.10168635D+01 CI/CC converged in 11 iterations to DelEn= 7.56D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05 Largest amplitude= 4.40D-02 Time for triples= 2.11 seconds. T4(CCSD)= -0.11245185D-03 T5(CCSD)= 0.16140678D-05 CCSD(T)= -0.80644005325D+01 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 3.6 (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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.44743 -0.30041 Alpha virt. eigenvalues -- -0.00036 0.03484 0.03484 0.07519 0.12819 Alpha virt. eigenvalues -- 0.12819 0.12855 0.19609 0.22837 0.22837 Alpha virt. eigenvalues -- 0.23353 0.23353 0.31172 0.45331 0.45331 Alpha virt. eigenvalues -- 0.46349 0.56837 0.71991 0.71991 0.72081 Alpha virt. eigenvalues -- 0.72081 0.75333 0.75333 0.75416 0.75416 Alpha virt. eigenvalues -- 0.77728 0.77728 0.80284 0.93899 1.07281 Alpha virt. eigenvalues -- 1.31858 1.31858 1.60457 3.03561 3.42762 Alpha virt. eigenvalues -- 3.42762 3.60563 3.68796 3.68796 3.76145 Alpha virt. eigenvalues -- 3.79147 3.79147 4.17538 4.37686 4.37686 Alpha virt. eigenvalues -- 4.67235 14.88309 14.88309 14.88839 14.88839 Alpha virt. eigenvalues -- 14.90465 15.87941 18.26579 18.26579 18.59040 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.44743 -0.30041 -0.00036 0.03484 0.03484 1 1 Li 1S 0.75939 -0.08618 -0.05071 0.00000 0.00000 2 2S -0.28499 0.03335 -0.05050 0.00000 0.00000 3 3S -0.00425 0.25255 -0.09486 0.00000 0.00000 4 4S -0.00082 0.09637 0.90357 0.00000 0.00000 5 5S -0.00121 -0.01045 -0.01329 0.00000 0.00000 6 6S -0.00060 -0.05047 -0.07917 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.09958 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.09958 9 7PZ 0.01382 -0.14533 0.09781 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.12014 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.12014 12 8PZ 0.00061 -0.09121 0.07938 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 1.05386 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 1.05386 15 9PZ 0.00068 -0.01866 0.49565 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00038 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00038 18 10PZ -0.00011 -0.00036 0.00040 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 -0.00335 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00335 21 11PZ 0.00406 -0.00169 -0.00081 0.00000 0.00000 22 12D 0 -0.00542 0.02493 -0.02137 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.01835 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01835 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 -0.00140 0.01823 0.09854 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.10333 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.10333 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00012 0.00032 0.00003 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00006 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00006 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00332 -0.00908 -0.00139 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 -0.00126 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00126 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 2 H 1S 0.00056 0.16808 -0.03029 0.00000 0.00000 45 2S 0.01127 0.28927 -0.02867 0.00000 0.00000 46 3S 0.00708 0.29987 -0.19513 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.00042 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 -0.00042 49 4PZ -0.00006 0.00291 -0.00122 0.00000 0.00000 50 5PX 0.00000 0.00000 0.00000 0.01200 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 0.01200 52 5PZ 0.00489 0.01156 0.00875 0.00000 0.00000 53 6D 0 0.00013 0.00229 -0.00007 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 -0.00035 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00035 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.07519 0.12819 0.12819 0.12855 0.19609 1 1 Li 1S 0.02754 0.00000 0.00000 0.04849 -0.04555 2 2S 0.05255 0.00000 0.00000 -1.02140 0.44060 3 3S 0.18417 0.00000 0.00000 -1.35626 1.13549 4 4S -0.39266 0.00000 0.00000 1.78564 -0.57758 5 5S 0.01116 0.00000 0.00000 -0.11467 0.05187 6 6S 0.05681 0.00000 0.00000 -0.63861 0.22167 7 7PX 0.00000 0.00000 0.05364 0.00000 0.00000 8 7PY 0.00000 0.05364 0.00000 0.00000 0.00000 9 7PZ -0.04772 0.00000 0.00000 -0.08590 -0.02495 10 8PX 0.00000 0.00000 1.40835 0.00000 0.00000 11 8PY 0.00000 1.40835 0.00000 0.00000 0.00000 12 8PZ -1.08370 0.00000 0.00000 -1.14690 -0.67488 13 9PX 0.00000 0.00000 -1.06241 0.00000 0.00000 14 9PY 0.00000 -1.06241 0.00000 0.00000 0.00000 15 9PZ 1.35558 0.00000 0.00000 0.30086 0.39206 16 10PX 0.00000 0.00000 -0.00004 0.00000 0.00000 17 10PY 0.00000 -0.00004 0.00000 0.00000 0.00000 18 10PZ -0.00009 0.00000 0.00000 -0.00019 -0.00022 19 11PX 0.00000 0.00000 0.01649 0.00000 0.00000 20 11PY 0.00000 0.01649 0.00000 0.00000 0.00000 21 11PZ -0.00585 0.00000 0.00000 -0.00055 0.00272 22 12D 0 -0.00978 0.00000 0.00000 -0.04024 0.28727 23 12D+1 0.00000 0.00000 -0.00468 0.00000 0.00000 24 12D-1 0.00000 -0.00468 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.23934 0.00000 0.00000 0.10183 -0.91729 28 13D+1 0.00000 0.00000 0.18001 0.00000 0.00000 29 13D-1 0.00000 0.18001 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00008 0.00000 0.00000 -0.00018 -0.00057 33 14D+1 0.00000 0.00000 0.00015 0.00000 0.00000 34 14D-1 0.00000 0.00015 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 -0.04483 0.00000 0.00000 -0.00827 -0.09224 38 15F+1 0.00000 0.00000 0.01144 0.00000 0.00000 39 15F-1 0.00000 0.01144 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 2 H 1S 0.05154 0.00000 0.00000 -0.03768 -0.03438 45 2S 0.01046 0.00000 0.00000 0.11433 -0.22706 46 3S -0.20983 0.00000 0.00000 -1.00715 -0.20542 47 4PX 0.00000 0.00000 0.00340 0.00000 0.00000 48 4PY 0.00000 0.00340 0.00000 0.00000 0.00000 49 4PZ 0.00158 0.00000 0.00000 -0.00042 0.01605 50 5PX 0.00000 0.00000 -0.00095 0.00000 0.00000 51 5PY 0.00000 -0.00095 0.00000 0.00000 0.00000 52 5PZ -0.00438 0.00000 0.00000 -0.00304 -0.12227 53 6D 0 0.00320 0.00000 0.00000 -0.00226 -0.00615 54 6D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 55 6D-1 0.00000 -0.00010 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.22837 0.22837 0.23353 0.23353 0.31172 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.01625 2 2S 0.00000 0.00000 0.00000 0.00000 -1.13848 3 3S 0.00000 0.00000 0.00000 0.00000 -3.26408 4 4S 0.00000 0.00000 0.00000 0.00000 -0.47940 5 5S 0.00000 0.00000 0.00000 0.00000 -0.14542 6 6S 0.00000 0.00000 0.00000 0.00000 -0.69702 7 7PX 0.00000 0.00000 0.00000 -0.08883 0.00000 8 7PY 0.00000 0.00000 -0.08883 0.00000 0.00000 9 7PZ 0.00000 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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 44 2 H 1S 0.00000 0.00000 0.00000 0.05650 45 2S 0.00000 0.00000 0.00000 0.06869 0.16760 46 3S 0.00000 0.00000 0.00000 0.03766 0.13699 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3S 0.17995 47 4PX 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00002 50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000 53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PY 0.00000 52 5PZ 0.00000 0.00032 53 6D 0 0.00000 0.00000 0.00001 54 6D+1 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 6D+2 0.00000 57 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50301 0.75151 0.75151 0.00000 2 2S 0.49828 0.24914 0.24914 0.00000 3 3S 0.30600 0.15300 0.15300 0.00000 4 4S 0.10976 0.05488 0.05488 0.00000 5 5S -0.00140 -0.00070 -0.00070 0.00000 6 6S -0.01046 -0.00523 -0.00523 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.15782 0.07891 0.07891 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.10136 0.05068 0.05068 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.01211 0.00605 0.00605 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00002 0.00001 0.00001 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00038 0.00019 0.00019 0.00000 22 12D 0 0.01608 0.00804 0.00804 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.01115 0.00558 0.00558 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00383 0.00191 0.00191 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 44 2 H 1S 0.20436 0.10218 0.10218 0.00000 45 2S 0.52450 0.26225 0.26225 0.00000 46 3S 0.55940 0.27970 0.27970 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 49 4PZ 0.00025 0.00013 0.00013 0.00000 50 5PX 0.00000 0.00000 0.00000 0.00000 51 5PY 0.00000 0.00000 0.00000 0.00000 52 5PZ 0.00351 0.00175 0.00175 0.00000 53 6D 0 0.00004 0.00002 0.00002 0.00000 54 6D+1 0.00000 0.00000 0.00000 0.00000 55 6D-1 0.00000 0.00000 0.00000 0.00000 56 6D+2 0.00000 0.00000 0.00000 0.00000 57 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.307023 0.400923 2 H 0.400923 0.891130 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 0.292053 0.000000 2 H -0.292053 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): = 20.3147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.0174 Tot= 6.0174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3051 YY= -5.3051 ZZ= -7.3234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6728 YY= 0.6728 ZZ= -1.3456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 15.1421 XYY= 0.0000 XXY= 0.0000 XXZ= 4.3060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.0417 YYYY= -12.0417 ZZZZ= -36.6456 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0139 XXZZ= -7.8830 YYZZ= -7.8830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.832780444388D-01 E-N=-2.042665913277D+01 KE= 7.982107287691D+00 Symmetry A1 KE= 7.982107287691D+00 Symmetry A2 KE= 1.502277802821D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.447429 3.605296 2 O -0.300406 0.385757 3 V -0.000356 0.090107 4 V 0.034841 0.054287 5 V 0.034841 0.054287 6 V 0.075186 0.115670 7 V 0.128189 0.199713 8 V 0.128189 0.199713 9 V 0.128548 0.250498 10 V 0.196086 0.284490 11 V 0.228372 0.257134 12 V 0.228372 0.257134 13 V 0.233525 0.257867 14 V 0.233525 0.257867 15 V 0.311717 0.405512 16 V 0.453308 0.710154 17 V 0.453308 0.710154 18 V 0.463488 0.622727 19 V 0.568374 0.778106 20 V 0.719913 0.838148 21 V 0.719913 0.838148 22 V 0.720806 0.846642 23 V 0.720806 0.846642 24 V 0.753333 0.823050 25 V 0.753333 0.823050 26 V 0.754162 0.831720 27 V 0.754162 0.831720 28 V 0.777283 0.833240 29 V 0.777283 0.833240 30 V 0.802836 0.975495 31 V 0.938985 1.560970 32 V 1.072809 1.400850 33 V 1.318583 1.367422 34 V 1.318583 1.367422 35 V 1.604566 2.005843 36 V 3.035613 4.183314 37 V 3.427616 4.832625 38 V 3.427616 4.832625 39 V 3.605632 5.649890 40 V 3.687964 3.781639 41 V 3.687964 3.781639 42 V 3.761454 4.170900 43 V 3.791473 4.056692 44 V 3.791473 4.056692 45 V 4.175378 5.457045 46 V 4.376861 4.740705 47 V 4.376861 4.740705 48 V 4.672351 5.186692 49 V 14.883086 17.216915 50 V 14.883086 17.216915 51 V 14.888387 17.219447 52 V 14.888387 17.219447 53 V 14.904646 17.234364 54 V 15.879405 26.571975 55 V 18.265793 22.930068 56 V 18.265793 22.930068 57 V 18.590398 23.249271 Total kinetic energy from orbitals= 7.982107287691D+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 Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\# p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H ,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868328\MP2=- 8.0516624\MP3=-8.0613221\PUHF=-7.9868328\PMP2-0=-8.0516624\MP4SDQ=-8.0 634853\CCSD=-8.0642897\CCSD(T)=-8.0644005\RMSD=4.575e-09\PG=C*V [C*(H1 Li1)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:57:21 2019.