Entering Gaussian System, Link 0=g09 Input=Li2.inp Output=Li2.out AtFile(1): Li.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8809.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8810. 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 11:26:46 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li Li 1 R Variables: R 2.72128 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 7 AtmWgt= 7.0160045 7.0160045 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 -4.0100000 NMagM= 3.2564240 3.2564240 AtZNuc= 3.0000000 3.0000000 Leave Link 101 at Tue Apr 9 11:26:46 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 2 3 0 0.000000 0.000000 2.721280 --------------------------------------------------------------------- Stoichiometry Li2 Framework group D*H[C*(Li.Li)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 1.360640 2 3 0 0.000000 0.000000 -1.360640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 Leave Link 202 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 S 8 1.00 Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 S 8 1.00 Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 S 1 1.00 Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 P 1 1.00 Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 48 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 0.1424000000D+02 0.1092653906D+00 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 0.9060000000D+00 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 0.3242000000D+01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 0.1239000000D+00 0.1000000000D+01 Atom Li2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.571236842617 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 0.1424000000D+02 0.1092653906D+00 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 Atom Li2 Shell 10 S 6 bf 20 - 20 0.000000000000 0.000000000000 -2.571236842617 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 Atom Li2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.571236842617 0.2805000000D-01 0.1000000000D+01 Atom Li2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.571236842617 0.9060000000D+00 0.1000000000D+01 Atom Li2 Shell 13 P 3 bf 23 - 25 0.000000000000 0.000000000000 -2.571236842617 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li2 Shell 14 P 1 bf 26 - 28 0.000000000000 0.000000000000 -2.571236842617 0.2403000000D-01 0.1000000000D+01 Atom Li2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.571236842617 0.3242000000D+01 0.1000000000D+01 Atom Li2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.571236842617 0.1239000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 72 primitive gaussians, 38 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 1.7501304918 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= 1 SFac= 4.00D+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 11:26:46 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. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T EigKep= 6.18D-03 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Tue Apr 9 11:26:46 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 11:26:46 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+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= -14.8402699289356 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Tue Apr 9 11:26:47 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=1086722. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.8566366882741 DIIS: error= 2.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.8566366882741 IErMin= 1 ErrMin= 2.52D-02 ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.24D-02 IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.195 Goal= None Shift= 0.000 GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.55D-03 MaxDP=4.15D-02 OVMax= 1.02D-01 Cycle 2 Pass 1 IDiag 1: E= -14.8627558385810 Delta-E= -0.006119150307 Rises=F Damp=T DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.8627558385810 IErMin= 2 ErrMin= 1.33D-02 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.24D-02 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: -0.112D+01 0.212D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.975D+00 0.198D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.73D-03 MaxDP=3.10D-02 DE=-6.12D-03 OVMax= 3.01D-02 Cycle 3 Pass 1 IDiag 1: E= -14.8706409654069 Delta-E= -0.007885126826 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.8706409654069 IErMin= 3 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.57D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.619D+00-0.117D+01 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.612D+00-0.116D+01 0.155D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=5.44D-03 DE=-7.89D-03 OVMax= 1.51D-02 Cycle 4 Pass 1 IDiag 1: E= -14.8707370597044 Delta-E= -0.000096094297 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.8707370597044 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.130D+00 0.249D+00-0.390D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D+00 0.249D+00-0.389D+00 0.127D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=3.92D-04 DE=-9.61D-05 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: E= -14.8707388181280 Delta-E= -0.000001758424 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.8707388181280 IErMin= 5 ErrMin= 2.95D-05 ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01 Coeff: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=2.68D-04 DE=-1.76D-06 OVMax= 6.55D-04 Cycle 6 Pass 1 IDiag 1: E= -14.8707389734822 Delta-E= -0.000000155354 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.8707389734822 IErMin= 6 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01 Coeff: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=2.88D-05 DE=-1.55D-07 OVMax= 7.22D-05 Cycle 7 Pass 1 IDiag 1: E= -14.8707389751309 Delta-E= -0.000000001649 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -14.8707389751309 IErMin= 7 ErrMin= 5.13D-07 ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00 Coeff-Com: 0.133D+01 Coeff: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00 Coeff: 0.133D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.05D-06 DE=-1.65D-09 OVMax= 5.42D-06 Cycle 8 Pass 1 IDiag 1: E= -14.8707389751452 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -14.8707389751452 IErMin= 8 ErrMin= 4.49D-08 ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02 Coeff-Com: -0.258D-01 0.103D+01 Coeff: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02 Coeff: -0.258D-01 0.103D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.14D-07 DE=-1.42D-11 OVMax= 6.52D-07 Cycle 9 Pass 1 IDiag 1: E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -14.8707389751454 IErMin= 9 ErrMin= 1.22D-08 ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 2.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01 Coeff-Com: 0.548D-01-0.606D+00 0.156D+01 Coeff: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01 Coeff: 0.548D-01-0.606D+00 0.156D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=1.14D-07 DE=-2.10D-13 OVMax= 2.35D-07 Cycle 10 Pass 1 IDiag 1: E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.10D-10 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -14.8707389751454 IErMin=10 ErrMin= 8.10D-10 ErrMax= 8.10D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-18 BMatP= 2.00D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03 Coeff-Com: -0.379D-02 0.548D-01-0.198D+00 0.115D+01 Coeff: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03 Coeff: -0.379D-02 0.548D-01-0.198D+00 0.115D+01 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.40D-10 MaxDP=7.54D-09 DE=-5.33D-14 OVMax= 1.50D-08 SCF Done: E(ROHF) = -14.8707389751 A.U. after 10 cycles NFock= 10 Conv=0.64D-09 -V/T= 1.9991 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.488400934019D+01 PE=-3.794895048212D+01 EE= 6.444071674956D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 36 NBasis= 36 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 36 NOA= 3 NOB= 3 NVA= 33 NVB= 33 Singles contribution to E2= -0.1813374008D-19 Leave Link 801 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 3 LenV= 33358423 LASXX= 9129 LTotXX= 9129 LenRXX= 19551 LTotAB= 10422 MaxLAS= 45252 LenRXY= 0 NonZer= 28680 LenScr= 720896 LnRSAI= 45252 LnScr1= 720896 LExtra= 0 Total= 1506595 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 4 MOrb= 3 LenV= 33358423 LASXX= 9129 LTotXX= 9129 LenRXX= 17656 LTotAB= 8527 MaxLAS= 45252 LenRXY= 0 NonZer= 26785 LenScr= 720896 LnRSAI= 45252 LnScr1= 720896 LExtra= 0 Total= 1504700 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.4232406267D-04 E2= -0.2859002858D-03 alpha-beta T2 = 0.3651420301D-01 E2= -0.7726010397D-01 beta-beta T2 = 0.4232406267D-04 E2= -0.2859002858D-03 ANorm= 0.1018134987D+01 E2 = -0.7783190454D-01 EUMP2 = -0.14948570879683D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14870738975D+02 E(PMP2)= -0.14948570880D+02 Leave Link 804 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2 (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=1046801. 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= 666 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= 24 NAB= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.15257563D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.6059583D-03 conv= 1.00D-05. RLE energy= -0.0770016884 E3= -0.14418395D-01 EROMP3= -0.14962989275D+02 E4(SDQ)= -0.36549715D-02 ROMP4(SDQ)= -0.14966644246D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.76992737E-01 E(Corr)= -14.947731712 NORM(A)= 0.10168743D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.9474470D-02 conv= 1.00D-05. RLE energy= -0.0790863643 DE(Corr)= -0.91180804E-01 E(CORR)= -14.961919779 Delta=-1.42D-02 NORM(A)= 0.10186034D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.1219554D-02 conv= 1.00D-05. RLE energy= -0.0850776096 DE(Corr)= -0.91748748E-01 E(CORR)= -14.962487723 Delta=-5.68D-04 NORM(A)= 0.10268488D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 6.3104811D-02 conv= 1.00D-05. RLE energy= -0.6383537341 DE(Corr)= -0.93802426E-01 E(CORR)= -14.964541401 Delta=-2.05D-03 NORM(A)= 0.48054675D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.5219951D+00 conv= 1.00D-05. RLE energy= -0.0414970504 DE(Corr)= -0.68856733E-01 E(CORR)= -14.939595708 Delta= 2.49D-02 NORM(A)= 0.10094776D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.3997337D-01 conv= 1.00D-05. RLE energy= -0.0953166118 DE(Corr)= -0.79742795E-01 E(CORR)= -14.950481770 Delta=-1.09D-02 NORM(A)= 0.10409415D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.1008854D-02 conv= 1.00D-05. RLE energy= -0.0956504812 DE(Corr)= -0.96784561E-01 E(CORR)= -14.967523536 Delta=-1.70D-02 NORM(A)= 0.10422523D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.8436842D-02 conv= 1.00D-05. RLE energy= -0.0964845768 DE(Corr)= -0.96955990E-01 E(CORR)= -14.967694965 Delta=-1.71D-04 NORM(A)= 0.10454337D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2443384D-02 conv= 1.00D-05. RLE energy= -0.0980034392 DE(Corr)= -0.97360403E-01 E(CORR)= -14.968099378 Delta=-4.04D-04 NORM(A)= 0.10516926D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.3143245D-03 conv= 1.00D-05. RLE energy= -0.0981623808 DE(Corr)= -0.98090374E-01 E(CORR)= -14.968829349 Delta=-7.30D-04 NORM(A)= 0.10523854D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2224417D-04 conv= 1.00D-05. RLE energy= -0.0981706727 DE(Corr)= -0.98165141E-01 E(CORR)= -14.968904116 Delta=-7.48D-05 NORM(A)= 0.10524296D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.6688712D-05 conv= 1.00D-05. RLE energy= -0.0981688067 DE(Corr)= -0.98169522E-01 E(CORR)= -14.968908497 Delta=-4.38D-06 NORM(A)= 0.10524222D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.8792414D-05 conv= 1.00D-05. RLE energy= -0.0981685041 DE(Corr)= -0.98168675E-01 E(CORR)= -14.968907650 Delta= 8.48D-07 NORM(A)= 0.10524209D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 7.8066988D-06 conv= 1.00D-05. RLE energy= -0.0981685118 DE(Corr)= -0.98168526E-01 E(CORR)= -14.968907501 Delta= 1.49D-07 NORM(A)= 0.10524207D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.2881793D-06 conv= 1.00D-05. RLE energy= -0.0981685244 DE(Corr)= -0.98168519E-01 E(CORR)= -14.968907494 Delta= 6.90D-09 NORM(A)= 0.10524207D+01 CI/CC converged in 15 iterations to DelEn= 6.90D-09 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 3 3 5 5 -0.116665D+00 ABAB 3 3 6 6 -0.116665D+00 Largest amplitude= 1.17D-01 Time for triples= 3.56 seconds. T4(CCSD)= -0.27779931D-03 T5(CCSD)= 0.14907703D-05 CCSD(T)= -0.14969183803D+02 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 6.3 (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 (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -2.45398 -2.45371 -0.18071 Alpha virt. eigenvalues -- 0.00714 0.03154 0.03154 0.04359 0.06625 Alpha virt. eigenvalues -- 0.06625 0.07921 0.13113 0.16215 0.16215 Alpha virt. eigenvalues -- 0.16278 0.21400 0.21400 0.21412 0.30955 Alpha virt. eigenvalues -- 0.34328 0.34328 0.37002 0.37002 0.42038 Alpha virt. eigenvalues -- 0.42038 0.46696 0.54180 0.54180 0.75363 Alpha virt. eigenvalues -- 4.05858 4.14248 5.58322 5.58322 5.59405 Alpha virt. eigenvalues -- 5.63362 5.63362 6.00626 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -2.45398 -2.45371 -0.18071 0.00714 0.03154 1 1 Li 1S 0.70639 0.70650 -0.11708 -0.06136 0.00000 2 2S 0.00656 0.00384 0.25732 0.16639 0.00000 3 3S -0.00257 -0.01607 0.29464 -0.73730 0.00000 4 4S 0.00009 0.00009 -0.01932 -0.00684 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.11546 7 5PZ 0.00124 0.00652 -0.10488 0.10329 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.46553 10 6PZ -0.00069 0.00417 -0.00815 0.84942 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00202 13 7PZ 0.00102 0.00084 -0.00157 0.00048 0.00000 14 8D 0 0.00030 -0.00242 0.01067 -0.00367 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00362 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Li 1S 0.70639 -0.70650 -0.11708 0.06136 0.00000 20 2S 0.00656 -0.00384 0.25732 -0.16639 0.00000 21 3S -0.00257 0.01607 0.29464 0.73730 0.00000 22 4S 0.00009 -0.00009 -0.01932 0.00684 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.11546 25 5PZ -0.00124 0.00652 0.10488 0.10329 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.46553 28 6PZ 0.00069 0.00417 0.00815 0.84942 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00202 31 7PZ -0.00102 0.00084 0.00157 0.00048 0.00000 32 8D 0 0.00030 0.00242 0.01067 0.00367 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00362 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.03154 0.04359 0.06625 0.06625 0.07921 1 1 Li 1S 0.00000 0.01716 0.00000 0.00000 -0.07425 2 2S 0.00000 -0.15979 0.00000 0.00000 -0.28079 3 3S 0.00000 0.55574 0.00000 0.00000 6.09650 4 4S 0.00000 -0.01227 0.00000 0.00000 -0.07882 5 5PX 0.11546 0.00000 0.00000 0.01379 0.00000 6 5PY 0.00000 0.00000 0.01379 0.00000 0.00000 7 5PZ 0.00000 0.11139 0.00000 0.00000 0.10437 8 6PX 0.46553 0.00000 0.00000 1.33923 0.00000 9 6PY 0.00000 0.00000 1.33923 0.00000 0.00000 10 6PZ 0.00000 0.79860 0.00000 0.00000 -2.83004 11 7PX 0.00202 0.00000 0.00000 0.00207 0.00000 12 7PY 0.00000 0.00000 0.00207 0.00000 0.00000 13 7PZ 0.00000 0.00272 0.00000 0.00000 0.00041 14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.03561 15 8D+1 0.00362 0.00000 0.00000 0.00603 0.00000 16 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Li 1S 0.00000 0.01716 0.00000 0.00000 0.07425 20 2S 0.00000 -0.15979 0.00000 0.00000 0.28079 21 3S 0.00000 0.55574 0.00000 0.00000 -6.09650 22 4S 0.00000 -0.01227 0.00000 0.00000 0.07882 23 5PX 0.11546 0.00000 0.00000 -0.01379 0.00000 24 5PY 0.00000 0.00000 -0.01379 0.00000 0.00000 25 5PZ 0.00000 -0.11139 0.00000 0.00000 0.10437 26 6PX 0.46553 0.00000 0.00000 -1.33923 0.00000 27 6PY 0.00000 0.00000 -1.33923 0.00000 0.00000 28 6PZ 0.00000 -0.79860 0.00000 0.00000 -2.83004 29 7PX 0.00202 0.00000 0.00000 -0.00207 0.00000 30 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000 31 7PZ 0.00000 -0.00272 0.00000 0.00000 0.00041 32 8D 0 0.00000 -0.00022 0.00000 0.00000 -0.03561 33 8D+1 -0.00362 0.00000 0.00000 0.00603 0.00000 34 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.13113 0.16215 0.16215 0.16278 0.21400 1 1 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000 2 2S 1.05128 0.00000 0.00000 0.83304 0.00000 3 3S -0.75526 0.00000 0.00000 -0.74050 0.00000 4 4S 0.11308 0.00000 0.00000 0.08241 0.00000 5 5PX 0.00000 0.00000 0.81900 0.00000 0.00000 6 5PY 0.00000 0.81900 0.00000 0.00000 -0.95234 7 5PZ -0.34260 0.00000 0.00000 0.71539 0.00000 8 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000 9 6PY 0.00000 -0.55461 0.00000 0.00000 0.96170 10 6PZ 0.80812 0.00000 0.00000 -0.56988 0.00000 11 7PX 0.00000 0.00000 -0.00333 0.00000 0.00000 12 7PY 0.00000 -0.00333 0.00000 0.00000 0.00382 13 7PZ 0.00064 0.00000 0.00000 -0.00212 0.00000 14 8D 0 -0.04790 0.00000 0.00000 0.05092 0.00000 15 8D+1 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0.00000 10 6PZ 0.00000 0.00110 0.00000 0.00000 0.00017 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Li 1S 0.00000 -0.00188 0.00000 0.00000 0.00059 20 2S 0.00000 0.02617 0.00000 0.00000 0.00256 21 3S 0.00000 0.02119 0.00000 0.00000 0.00283 22 4S 0.00000 -0.00056 0.00000 0.00000 -0.00005 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00801 0.00000 0.00000 -0.00002 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00034 0.00000 0.00000 -0.00001 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 0.00000 0.00024 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Li 1S 0.00000 0.00000 0.00000 0.00018 0.00000 20 2S 0.00000 0.00000 0.00001 0.00150 0.00000 21 3S 0.00000 0.00000 0.00001 0.00060 0.00000 22 4S 0.00000 0.00000 0.00000 -0.00007 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00001 0.00034 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Li 1S 0.00000 0.00000 0.00000 2.02368 20 2S 0.00000 0.00000 0.00000 -0.00594 0.13254 21 3S 0.00000 0.00000 0.00000 -0.01506 0.13045 22 4S 0.00000 0.00000 0.00000 0.00437 -0.00195 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.17415 22 4S -0.00227 0.00075 23 5PX 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02209 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00110 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.00000 27 6PY 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00017 29 7PX 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.00001 32 8D 0 0.00000 0.00024 33 8D+1 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99903 0.99952 0.99952 0.00000 2 2S 0.41245 0.20623 0.20623 0.00000 3 3S 0.50360 0.25180 0.25180 0.00000 4 4S -0.00157 -0.00079 -0.00079 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.07648 0.03824 0.03824 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00715 0.00358 0.00358 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00007 0.00004 0.00004 0.00000 14 8D 0 0.00278 0.00139 0.00139 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 Li 1S 1.99903 0.99952 0.99952 0.00000 20 2S 0.41245 0.20623 0.20623 0.00000 21 3S 0.50360 0.25180 0.25180 0.00000 22 4S -0.00157 -0.00079 -0.00079 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.07648 0.03824 0.03824 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00715 0.00358 0.00358 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00007 0.00004 0.00004 0.00000 32 8D 0 0.00278 0.00139 0.00139 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.575129 0.424871 2 Li 0.424871 2.575129 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.000000 0.000000 2 Li 0.000000 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 2 Li 0.000000 0.000000 Electronic spatial extent (au): = 66.3009 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= -16.7531 YY= -16.7531 ZZ= -2.3166 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8122 YY= -4.8122 ZZ= 9.6244 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= -87.3689 YYYY= -87.3689 ZZZZ= -117.4819 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.1230 XXZZ= -39.5686 YYZZ= -39.5686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.750130491837D+00 E-N=-3.794895047049D+01 KE= 1.488400934019D+01 Symmetry AG KE= 7.657947657632D+00 Symmetry B1G KE=-8.816544038604D-53 Symmetry B2G KE= 4.990221261784D-34 Symmetry B3G KE= 4.990221261784D-34 Symmetry AU KE=-2.388234936877D-53 Symmetry B1U KE= 7.226061682553D+00 Symmetry B2U KE= 2.697883089435D-35 Symmetry B3U KE= 2.697883089435D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -2.453984 3.609484 2 (SGU)--O -2.453709 3.613031 3 (SGG)--O -0.180706 0.219490 4 (SGU)--V 0.007138 0.098632 5 (PIU)--V 0.031541 0.068795 6 (PIU)--V 0.031541 0.068795 7 (SGG)--V 0.043590 0.091490 8 (PIG)--V 0.066254 0.081610 9 (PIG)--V 0.066254 0.081610 10 (SGU)--V 0.079211 0.157451 11 (SGG)--V 0.131133 0.232600 12 (PIU)--V 0.162148 0.285976 13 (PIU)--V 0.162148 0.285976 14 (SGG)--V 0.162779 0.341649 15 (PIG)--V 0.214003 0.365746 16 (PIG)--V 0.214003 0.365746 17 (SGU)--V 0.214124 0.381529 18 (SGU)--V 0.309554 0.492401 19 (DLTG)--V 0.343275 0.400625 20 (DLTG)--V 0.343275 0.400625 21 (PIU)--V 0.370018 0.447675 22 (PIU)--V 0.370018 0.447675 23 (DLTU)--V 0.420376 0.482605 24 (DLTU)--V 0.420376 0.482605 25 (SGG)--V 0.466960 0.561985 26 (PIG)--V 0.541804 0.636686 27 (PIG)--V 0.541804 0.636686 28 (SGU)--V 0.753634 1.119312 29 (SGG)--V 4.058577 9.857082 30 (SGU)--V 4.142482 9.895197 31 (PIU)--V 5.583222 8.190177 32 (PIU)--V 5.583222 8.190177 33 (SGG)--V 5.594047 8.199441 34 (PIG)--V 5.633617 8.233479 35 (PIG)--V 5.633617 8.233479 36 (SGU)--V 6.006259 8.589758 Total kinetic energy from orbitals= 1.488400934019D+01 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 Li(7) 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 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 Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p R OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li,1 ,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.870739\MP2=-1 4.9485709\MP3=-14.9629893\PUHF=-14.870739\PMP2-0=-14.9485709\MP4SDQ=-1 4.9666442\CCSD=-14.9689075\CCSD(T)=-14.9691838\RMSD=6.401e-10\PG=D*H [ C*(Li1.Li1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:27:08 2019.