Entering Gaussian System, Link 0=g09 Input=Li.inp Output=Li.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44192.inp" -scrdir="/mnt/beegfs/tmpdir/42184/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44193. 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 29-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Fri Mar 29 13:52:39 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Li NAtoms= 1 NQM= 1 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 IAtWgt= 7 AtmWgt= 7.0160045 NucSpn= 3 AtZEff= 0.0000000 NQMom= -4.0100000 NMagM= 3.2564240 AtZNuc= 3.0000000 Leave Link 101 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 (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 --------------------------------------------------------------------- Stoichiometry Li(2) Framework group OH[O(Li)] 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 3 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 33 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6601000000D+04 0.1534963359D-03 0.9897000000D+03 0.1189919425D-02 0.2257000000D+03 0.6164086158D-02 0.6429000000D+02 0.2499566437D-01 0.2118000000D+02 0.8150865025D-01 0.7724000000D+01 0.2084700247D+00 0.3003000000D+01 0.3876405408D+00 0.1212000000D+01 0.4220990342D+00 Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6429000000D+02 -0.9040079530D-04 0.2118000000D+02 -0.1929584503D-02 0.7724000000D+01 -0.1208533263D-01 0.3003000000D+01 -0.6395278008D-01 0.1212000000D+01 -0.2564906978D+00 0.4930000000D+00 -0.7197275438D+00 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9515000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4791000000D-01 0.1000000000D+01 Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.2220000000D-01 0.1000000000D+01 Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.6250000000D+01 0.3647646386D-01 0.1370000000D+01 0.2079632160D+00 0.3672000000D+00 0.8516629861D+00 Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1192000000D+00 0.1000000000D+01 Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.4474000000D-01 0.1000000000D+01 Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.1795000000D-01 0.1000000000D+01 Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.3440000000D+00 0.1000000000D+01 Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1530000000D+00 0.1000000000D+01 Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.6800000000D-01 0.1000000000D+01 Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.1292000000D+00 0.1000000000D+01 Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.2380000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 55 basis functions, 88 primitive gaussians, 70 cartesian basis functions 2 alpha electrons 1 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 (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= 55 RedAO= T EigKep= 3.36D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 13:52:40 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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= -7.38813887455993 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Mar 29 13:52:40 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=5757962. IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 LenX= 33204941 LenY= 33199600 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.42914043472551 DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551 IErMin= 1 ErrMin= 2.20D-02 ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.32D-03 MaxDP=3.35D-02 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: E= -7.43082377350320 Delta-E= -0.001683338778 Rises=F Damp=T DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320 IErMin= 2 ErrMin= 1.14D-02 ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-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= 0.079 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 1: E= -7.43266091752588 Delta-E= -0.001837144023 Rises=F Damp=F DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588 IErMin= 3 ErrMin= 7.54D-04 ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 Coeff-Com: -0.453D+00 0.838D+00 0.615D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D+00 0.832D+00 0.618D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03 Cycle 4 Pass 1 IDiag 1: E= -7.43269053717875 Delta-E= -0.000029619653 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875 IErMin= 4 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.627D-01 0.119D+00-0.418D+00 0.136D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03 Cycle 5 Pass 1 IDiag 1: E= -7.43269496273782 Delta-E= -0.000004425559 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782 IErMin= 5 ErrMin= 5.13D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 Coeff: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04 Cycle 6 Pass 1 IDiag 1: E= -7.43269512265423 Delta-E= -0.000000159916 Rises=F Damp=F DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423 IErMin= 6 ErrMin= 9.56D-06 ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 Coeff: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04 Cycle 7 Pass 1 IDiag 1: E= -7.43269512829637 Delta-E= -0.000000005642 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 Coeff-Com: 0.107D+01 Coeff: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 Coeff: 0.107D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06 Cycle 8 Pass 1 IDiag 1: E= -7.43269512830422 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422 IErMin= 8 ErrMin= 2.39D-08 ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 Coeff-Com: -0.593D-01 0.106D+01 Coeff: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 Coeff: -0.593D-01 0.106D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07 Cycle 9 Pass 1 IDiag 1: E= -7.43269512830426 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.98D-11 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426 IErMin= 9 ErrMin= 9.98D-11 ErrMax= 9.98D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 Coeff-Com: 0.840D-03-0.109D-03 0.999D+00 Coeff: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 Coeff: 0.840D-03-0.109D-03 0.999D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09 SCF Done: E(ROHF) = -7.43269512830 A.U. after 9 cycles NFock= 9 Conv=0.67D-10 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 0.5000 = 0.7500 S= 0.5000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 2 NBE= 1 NFC= 0 NFV= 0 NROrb= 55 NOA= 2 NOB= 1 NVA= 53 NVB= 54 Singles contribution to E2= -0.1599718209D-04 Leave Link 801 at Fri Mar 29 13:52:42 2019, MaxMem= 33554432 cpu: 0.6 (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= 33218040 LASXX= 20664 LTotXX= 20664 LenRXX= 20664 LTotAB= 22585 MaxLAS= 273350 LenRXY= 273350 NonZer= 301070 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1080446 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= 1 LenV= 33218040 LASXX= 10447 LTotXX= 10447 LenRXX= 10447 LTotAB= 10503 MaxLAS= 136675 LenRXY= 136675 NonZer= 150535 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 868018 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.8326508637D-04 E2= -0.3262586610D-03 alpha-beta T2 = 0.1693202915D-02 E2= -0.1432141513D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1000889573D+01 E2 = -0.1466367097D-01 EUMP2 = -0.74473587992744D+01 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.74326951283D+01 E(PMP2)= -0.74473587993D+01 Leave Link 804 at Fri Mar 29 13:52:45 2019, MaxMem= 33554432 cpu: 2.3 (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=5706150. 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= 1540 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= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.20529474D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5543732D-04 conv= 1.00D-05. RLE energy= -0.0146380992 E3= -0.20267973D-02 EROMP3= -0.74493855965D+01 E4(SDQ)= -0.33454339D-03 ROMP4(SDQ)= -0.74497201399D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14638053E-01 E(Corr)= -7.4473331811 NORM(A)= 0.10008860D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.0758134D-02 conv= 1.00D-05. RLE energy= -0.0155789110 DE(Corr)= -0.16660357E-01 E(CORR)= -7.4493554849 Delta=-2.02D-03 NORM(A)= 0.10010060D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 6.8741800D-03 conv= 1.00D-05. RLE energy= -0.0148781751 DE(Corr)= -0.16824394E-01 E(CORR)= -7.4495195228 Delta=-1.64D-04 NORM(A)= 0.10009160D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 9.7242740D-03 conv= 1.00D-05. RLE energy= -0.0163878202 DE(Corr)= -0.16703291E-01 E(CORR)= -7.4493984195 Delta= 1.21D-04 NORM(A)= 0.10011277D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.1374235D-03 conv= 1.00D-05. RLE energy= -0.0198714790 DE(Corr)= -0.16974638E-01 E(CORR)= -7.4496697667 Delta=-2.71D-04 NORM(A)= 0.10017695D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2120719D-02 conv= 1.00D-05. RLE energy= -0.0171017120 DE(Corr)= -0.17599201E-01 E(CORR)= -7.4502943291 Delta=-6.25D-04 NORM(A)= 0.10012428D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2849088D-05 conv= 1.00D-05. RLE energy= -0.0171030274 DE(Corr)= -0.17102757E-01 E(CORR)= -7.4497978857 Delta= 4.96D-04 NORM(A)= 0.10012432D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.7457832D-06 conv= 1.00D-05. RLE energy= -0.0171031167 DE(Corr)= -0.17103083E-01 E(CORR)= -7.4497982112 Delta=-3.25D-07 NORM(A)= 0.10012432D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.5143910D-07 conv= 1.00D-05. RLE energy= -0.0171031006 DE(Corr)= -0.17103105E-01 E(CORR)= -7.4497982329 Delta=-2.17D-08 NORM(A)= 0.10012432D+01 CI/CC converged in 9 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 2.51D-07 Conv= 1.00D-05 Largest amplitude= 3.11D-02 Time for triples= 2.25 seconds. T4(CCSD)= -0.29014140D-04 T5(CCSD)= -0.24333103D-07 CCSD(T)= -0.74498272713D+01 Discarding MO integrals. Leave Link 913 at Fri Mar 29 13:53:23 2019, MaxMem= 33554432 cpu: 3.9 (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 (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?B) (?B) (T2G) (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) The electronic state is 2-A1G. Alpha occ. eigenvalues -- -2.48486 -0.19632 Alpha virt. eigenvalues -- 0.01942 0.01942 0.01942 0.06561 0.08882 Alpha virt. eigenvalues -- 0.08882 0.08882 0.18191 0.18191 0.18191 Alpha virt. eigenvalues -- 0.18191 0.18191 0.31015 0.31015 0.31015 Alpha virt. eigenvalues -- 0.32559 0.48395 0.48395 0.48395 0.48395 Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57458 0.57458 Alpha virt. eigenvalues -- 0.57458 0.57458 0.57458 1.09301 1.09301 Alpha virt. eigenvalues -- 1.09301 1.23421 1.23421 1.23421 1.23421 Alpha virt. eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421 Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.32707 1.32707 Alpha virt. eigenvalues -- 1.32707 1.32707 1.50255 1.50255 1.50255 Alpha virt. eigenvalues -- 1.50255 1.50255 2.97398 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- -2.48486 -0.19632 0.01942 0.01942 0.01942 1 1 Li 1S 0.76702 -0.12021 0.00000 0.00000 0.00000 2 2S -0.27361 0.16824 0.00000 0.00000 0.00000 3 3S 0.00999 0.27661 0.00000 0.00000 0.00000 4 4S -0.00540 0.54955 0.00000 0.00000 0.00000 5 5S 0.00170 0.27738 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.02090 7 6PY 0.00000 0.00000 0.00000 0.02090 0.00000 8 6PZ 0.00000 0.00000 0.02090 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.16036 10 7PY 0.00000 0.00000 0.00000 0.16036 0.00000 11 7PZ 0.00000 0.00000 0.16036 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.13986 13 8PY 0.00000 0.00000 0.00000 -0.13986 0.00000 14 8PZ 0.00000 0.00000 -0.13986 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 1.04031 16 9PY 0.00000 0.00000 0.00000 1.04031 0.00000 17 9PZ 0.00000 0.00000 1.04031 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V Eigenvalues -- 0.06561 0.08882 0.08882 0.08882 0.18191 1 1 Li 1S -0.06735 0.00000 0.00000 0.00000 0.00000 2 2S 0.03713 0.00000 0.00000 0.00000 0.00000 3 3S -0.82100 0.00000 0.00000 0.00000 0.00000 4 4S 3.31943 0.00000 0.00000 0.00000 0.00000 5 5S -2.76023 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.09962 0.00000 7 6PY 0.00000 0.00000 0.09962 0.00000 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0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EG)--V (T2G)--V (EG)--V (T2G)--V (T1U)--V Eigenvalues -- 0.18191 0.18191 0.18191 0.18191 0.31015 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07519 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.64713 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 1.99351 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.82117 18 10D 0 0.09456 0.00000 0.07432 0.00000 0.00000 19 10D+1 0.00000 0.12027 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.12027 0.00000 21 10D+2 -0.07432 0.00000 0.09456 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.33467 0.00000 -0.26302 0.00000 0.00000 24 11D+1 0.00000 -0.42566 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.42566 0.00000 26 11D+2 0.26302 0.00000 -0.33467 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.98981 0.00000 0.77790 0.00000 0.00000 29 12D+1 0.00000 1.25891 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 1.25891 0.00000 31 12D+2 -0.77790 0.00000 0.98981 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T1U)--V (T1U)--V (A1G)--V V (A2U)--V Eigenvalues -- 0.31015 0.31015 0.32559 0.48395 0.48395 1 1 Li 1S 0.00000 0.00000 0.12758 0.00000 0.00000 2 2S 0.00000 0.00000 -0.44592 0.00000 0.00000 3 3S 0.00000 0.00000 -4.29411 0.00000 0.00000 4 4S 0.00000 0.00000 5.66285 0.00000 0.00000 5 5S 0.00000 0.00000 -2.10081 0.00000 0.00000 6 6PX 0.00000 -0.07519 0.00000 0.00000 0.00000 7 6PY -0.07519 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 -1.64713 0.00000 0.00000 0.00000 10 7PY -1.64713 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 1.99351 0.00000 0.00000 0.00000 13 8PY 1.99351 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 -0.82117 0.00000 0.00000 0.00000 16 9PY -0.82117 0.00000 0.00000 0.00000 0.00000 17 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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 0.00000 0.00000 0.00000 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 15G 0 0.00000 0.00000 0.00000 0.00000 48 15G+1 0.00000 0.00000 0.00000 0.00000 49 15G-1 0.00000 0.00000 0.00000 0.00000 50 15G+2 0.00000 0.00000 0.00000 0.00000 51 15G-2 0.00000 0.00000 0.00000 0.00000 52 15G+3 0.00000 0.00000 0.00000 0.00000 53 15G-3 0.00000 0.00000 0.00000 0.00000 54 15G+4 0.00000 0.00000 0.00000 0.00000 55 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Li 3.000000 Atomic-Atomic Spin Densities. 1 1 Li 1.000000 Mulliken charges and spin densities: 1 2 1 Li 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.000000 1.000000 Electronic spatial extent (au): = 18.6284 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= -8.3519 YY= -8.3519 ZZ= -8.3519 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= -42.6364 YYYY= -42.6364 ZZZZ= -42.6364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.2121 XXZZ= -14.2121 YYZZ= -14.2121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.714636070206D+01 KE= 7.432714474867D+00 Symmetry AG KE= 7.432714474867D+00 Symmetry B1G KE= 8.247684822883D-62 Symmetry B2G KE= 7.451203067924D-62 Symmetry B3G KE= 1.016406039566D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 Symmetry B3U KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -2.484864 3.611931 2 (A1G)--O -0.196318 0.208852 3 (T1U)--V 0.019422 0.050713 4 (T1U)--V 0.019422 0.050713 5 (T1U)--V 0.019422 0.050713 6 (A1G)--V 0.065614 0.115502 7 (T1U)--V 0.088819 0.162085 8 (T1U)--V 0.088819 0.162085 9 (T1U)--V 0.088819 0.162085 10 (T2G)--V 0.181907 0.209807 11 (EG)--V 0.181907 0.209807 12 (T2G)--V 0.181907 0.209807 13 (EG)--V 0.181907 0.209807 14 (T2G)--V 0.181907 0.209807 15 (T1U)--V 0.310150 0.461705 16 (T1U)--V 0.310150 0.461705 17 (T1U)--V 0.310150 0.461705 18 (A1G)--V 0.325590 0.624901 19 V 0.483951 0.517358 20 (A2U)--V 0.483951 0.517358 21 V 0.483951 0.517358 22 V 0.483951 0.517358 23 V 0.483951 0.517358 24 V 0.483951 0.517358 25 V 0.483951 0.517358 26 (EG)--V 0.574581 0.660392 27 (T2G)--V 0.574581 0.660392 28 (T2G)--V 0.574581 0.660392 29 (T2G)--V 0.574581 0.660392 30 (EG)--V 0.574581 0.660392 31 (T1U)--V 1.093015 1.763477 32 (T1U)--V 1.093015 1.763477 33 (T1U)--V 1.093015 1.763477 34 V 1.234214 1.309000 35 V 1.234214 1.309000 36 (T2G)--V 1.234214 1.309000 37 V 1.234214 1.309000 38 V 1.234214 1.309000 39 V 1.234214 1.309000 40 V 1.234214 1.309000 41 (T2G)--V 1.234214 1.309000 42 (T2G)--V 1.234214 1.309000 43 V 1.327073 1.452176 44 (A2U)--V 1.327073 1.452176 45 V 1.327073 1.452176 46 V 1.327073 1.452176 47 V 1.327073 1.452176 48 V 1.327073 1.452176 49 V 1.327073 1.452176 50 (EG)--V 1.502545 1.750727 51 (EG)--V 1.502545 1.750727 52 (T2G)--V 1.502545 1.750727 53 (T2G)--V 1.502545 1.750727 54 (T2G)--V 1.502545 1.750727 55 (A1G)--V 2.973981 7.528149 Total kinetic energy from orbitals= 7.641566932254D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.16323 283.57602 101.18697 94.59078 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 13:53:24 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Li1(2)\LOOS\29-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\ \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326951\MP2=-7.447 3588\MP3=-7.4493856\PUHF=-7.4326951\PMP2-0=-7.4473588\MP4SDQ=-7.449720 1\CCSD=-7.4497982\CCSD(T)=-7.4498273\RMSD=6.716e-11\PG=OH [O(Li1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 13:53:24 2019.