Entering Gaussian System, Link 0=g09 Input=Li2.inp Output=Li2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 03:51:37 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 Wed Mar 27 03:51:37 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 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 56 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 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 2.571236842617 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 2.571236842617 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 2.571236842617 0.1829000000D+00 0.1000000000D+01 Atom Li2 Shell 11 S 8 bf 31 - 31 0.000000000000 0.000000000000 -2.571236842617 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 Li2 Shell 12 S 7 bf 32 - 32 0.000000000000 0.000000000000 -2.571236842617 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 Li2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.571236842617 0.7509000000D-01 0.1000000000D+01 Atom Li2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -2.571236842617 0.2832000000D-01 0.1000000000D+01 Atom Li2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -2.571236842617 0.3266000000D+01 0.3554468856D-01 0.6511000000D+00 0.1957964548D+00 0.1696000000D+00 0.8639954123D+00 Atom Li2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.571236842617 0.5578000000D-01 0.1000000000D+01 Atom Li2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.571236842617 0.2050000000D-01 0.1000000000D+01 Atom Li2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.571236842617 0.1874000000D+00 0.1000000000D+01 Atom Li2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -2.571236842617 0.8010000000D-01 0.1000000000D+01 Atom Li2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -2.571236842617 0.1829000000D+00 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 108 primitive gaussians, 70 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 Wed Mar 27 03:51:37 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. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 03:51:37 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= -14.8429837908432 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) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 (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=3683585. IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 LenX= 33078773 LenY= 33073432 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -14.8551474175126 DIIS: error= 1.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -14.8551474175126 IErMin= 1 ErrMin= 1.71D-02 ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-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=3.31D-03 MaxDP=5.07D-02 OVMax= 1.06D-01 Cycle 2 Pass 1 IDiag 1: E= -14.8622995335484 Delta-E= -0.007152116036 Rises=F Damp=T DIIS: error= 9.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -14.8622995335484 IErMin= 2 ErrMin= 9.93D-03 ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.37D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.37D-03 MaxDP=3.94D-02 DE=-7.15D-03 OVMax= 3.22D-02 Cycle 3 Pass 1 IDiag 1: E= -14.8714863307931 Delta-E= -0.009186797245 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -14.8714863307931 IErMin= 3 ErrMin= 7.86D-04 ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.08D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: 0.639D+00-0.119D+01 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.634D+00-0.119D+01 0.155D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=5.77D-03 DE=-9.19D-03 OVMax= 1.48D-02 Cycle 4 Pass 1 IDiag 1: E= -14.8715821465980 Delta-E= -0.000095815805 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -14.8715821465980 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.123D+00 0.232D+00-0.361D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.232D+00-0.360D+00 0.125D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=4.49D-04 DE=-9.58D-05 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: E= -14.8715839937514 Delta-E= -0.000001847153 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -14.8715839937514 IErMin= 5 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 Coeff: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 7.20D-04 Cycle 6 Pass 1 IDiag 1: E= -14.8715841756905 Delta-E= -0.000000181939 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -14.8715841756905 IErMin= 6 ErrMin= 2.54D-06 ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 Coeff: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.17D-05 DE=-1.82D-07 OVMax= 6.97D-05 Cycle 7 Pass 1 IDiag 1: E= -14.8715841771710 Delta-E= -0.000000001480 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -14.8715841771710 IErMin= 7 ErrMin= 4.53D-07 ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 Coeff-Com: 0.136D+01 Coeff: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00 Coeff: 0.136D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.23D-06 DE=-1.48D-09 OVMax= 7.23D-06 Cycle 8 Pass 1 IDiag 1: E= -14.8715841771921 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -14.8715841771921 IErMin= 8 ErrMin= 3.58D-08 ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 Coeff-Com: -0.195D+00 0.116D+01 Coeff: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01 Coeff: -0.195D+00 0.116D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.95D-07 DE=-2.11D-11 OVMax= 6.64D-07 Cycle 9 Pass 1 IDiag 1: E= -14.8715841771923 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -14.8715841771923 IErMin= 9 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 Coeff-Com: 0.830D-01-0.535D+00 0.147D+01 Coeff: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01 Coeff: 0.830D-01-0.535D+00 0.147D+01 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.15D-07 DE=-2.06D-13 OVMax= 1.98D-07 SCF Done: E(ROHF) = -14.8715841772 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.9994 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3 (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 ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.20D-04 Largest core mixing into a valence orbital is 2.59D-04 Largest valence mixing into a core orbital is 6.20D-04 Largest core mixing into a valence orbital is 2.59D-04 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0 NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57 Singles contribution to E2= -0.2968453360D-16 Leave Link 801 at Wed Mar 27 03:51:38 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= 4 MOrb= 1 LenV= 33258778 LASXX= 12354 LTotXX= 12354 LenRXX= 25626 LTotAB= 13272 MaxLAS= 82824 LenRXY= 0 NonZer= 37980 LenScr= 720896 LnRSAI= 82824 LnScr1= 720896 LExtra= 0 Total= 1550242 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 1 LenV= 33258778 LASXX= 12354 LTotXX= 12354 LenRXX= 25124 LTotAB= 12770 MaxLAS= 82824 LenRXY= 0 NonZer= 37478 LenScr= 720896 LnRSAI= 82824 LnScr1= 720896 LExtra= 0 Total= 1549740 MaxDsk= -1 SrtSym= T 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 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1016649776D+01 E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02 Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. MP4(R+Q)= 0.62619947D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05. RLE energy= -0.0203088287 E3= -0.55571937D-02 EROMP3= -0.14898132104D+02 E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110 NORM(A)= 0.10154497D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05. RLE energy= -0.0206644413 DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03 NORM(A)= 0.10161338D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05. RLE energy= -0.0231878434 DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04 NORM(A)= 0.10217223D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05. RLE energy= 0.0111493729 DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03 NORM(A)= 0.10584579D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05. RLE energy= -0.0244204868 DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02 NORM(A)= 0.10253130D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05. RLE energy= -0.0326320391 DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02 NORM(A)= 0.10555031D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05. RLE energy= -0.0315441708 DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03 NORM(A)= 0.10504141D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05. RLE energy= -0.0316037335 DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04 NORM(A)= 0.10506980D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05. RLE energy= -0.0316087203 DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05 NORM(A)= 0.10507140D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05. RLE energy= -0.0315873296 DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06 NORM(A)= 0.10506113D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05. RLE energy= -0.0315875663 DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05 NORM(A)= 0.10506127D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05. RLE energy= -0.0315877467 DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07 NORM(A)= 0.10506132D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 2 NAB= 1 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05. RLE energy= -0.0315876962 DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08 NORM(A)= 0.10506130D+01 CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05 Largest amplitude= 9.58D-02 Time for triples= 0.00 seconds. T4(CCSD)= 0.00000000D+00 T5(CCSD)= 0.00000000D+00 CCSD(T)= -0.14903171909D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0 (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) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -2.45411 -2.45383 -0.18074 Alpha virt. eigenvalues -- 0.00598 0.02738 0.02738 0.03824 0.05577 Alpha virt. eigenvalues -- 0.05577 0.06567 0.11022 0.11697 0.11697 Alpha virt. eigenvalues -- 0.15033 0.15727 0.16321 0.16321 0.21761 Alpha virt. eigenvalues -- 0.21761 0.24438 0.25390 0.25390 0.27772 Alpha virt. eigenvalues -- 0.27772 0.31176 0.35796 0.35796 0.39274 Alpha virt. eigenvalues -- 0.47032 0.47032 0.48179 0.48179 0.51479 Alpha virt. eigenvalues -- 0.54088 0.69139 0.69139 0.70765 0.70765 Alpha virt. eigenvalues -- 0.73328 0.73328 0.74314 0.74314 0.76073 Alpha virt. eigenvalues -- 0.77089 0.77089 0.80790 0.80790 0.83579 Alpha virt. eigenvalues -- 0.83579 0.90131 0.90131 0.90343 0.93303 Alpha virt. eigenvalues -- 0.95020 0.95020 1.06354 1.13582 1.13582 Alpha virt. eigenvalues -- 2.86016 3.13108 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -2.45411 -2.45383 -0.18074 0.00598 0.02738 1 1 Li 1S 0.53734 0.53719 -0.08731 0.04343 0.00000 2 2S -0.19912 -0.20045 0.11513 -0.06193 0.00000 3 3S 0.00054 -0.00036 0.28811 -0.16022 0.00000 4 4S 0.00098 -0.00162 0.29095 0.79309 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08689 7 5PZ 0.00441 0.00548 -0.06009 -0.04274 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00208 10 6PZ -0.00440 0.00002 -0.05721 -0.19765 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.50592 13 7PZ 0.00112 0.00052 -0.01194 -0.76746 0.00000 14 8D 0 -0.00021 -0.00226 0.00481 -0.01136 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 -0.00492 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 9D 0 0.00255 -0.00046 0.00306 0.04134 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00746 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00110 0.00144 -0.00094 0.00081 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Li 1S 0.53734 -0.53719 -0.08731 -0.04343 0.00000 32 2S -0.19912 0.20045 0.11513 0.06193 0.00000 33 3S 0.00054 0.00036 0.28811 0.16022 0.00000 34 4S 0.00098 0.00162 0.29095 -0.79309 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08689 37 5PZ -0.00441 0.00548 0.06009 -0.04274 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00208 40 6PZ 0.00440 0.00002 0.05721 -0.19765 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.50592 43 7PZ -0.00112 0.00052 0.01194 -0.76746 0.00000 44 8D 0 -0.00021 0.00226 0.00481 0.01136 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00492 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00255 0.00046 0.00306 -0.04134 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00746 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00110 0.00144 0.00094 0.00081 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 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 -- 0.02738 0.03824 0.05577 0.05577 0.06567 1 1 Li 1S 0.00000 0.01047 0.00000 0.00000 -0.04713 2 2S 0.00000 -0.02432 0.00000 0.00000 0.06323 3 3S 0.00000 -0.23045 0.00000 0.00000 0.07456 4 4S 0.00000 0.63426 0.00000 0.00000 6.04448 5 5PX 0.08689 0.00000 0.06448 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.06448 0.00000 7 5PZ 0.00000 0.10596 0.00000 0.00000 0.03028 8 6PX 0.00208 0.00000 -0.23436 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.23436 0.00000 10 6PZ 0.00000 -0.04311 0.00000 0.00000 -0.80407 11 7PX 0.50592 0.00000 1.60496 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.60496 0.00000 13 7PZ 0.00000 0.98384 0.00000 0.00000 -2.24904 14 8D 0 0.00000 0.00331 0.00000 0.00000 -0.04869 15 8D+1 -0.00492 0.00000 0.01094 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.01094 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 9D 0 0.00000 0.01271 0.00000 0.00000 0.32818 20 9D+1 0.00746 0.00000 0.04673 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00686 0.00000 0.00000 -0.00584 25 10F+1 0.00281 0.00000 -0.01417 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 -0.01417 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Li 1S 0.00000 0.01047 0.00000 0.00000 0.04713 32 2S 0.00000 -0.02432 0.00000 0.00000 -0.06323 33 3S 0.00000 -0.23045 0.00000 0.00000 -0.07456 34 4S 0.00000 0.63426 0.00000 0.00000 -6.04448 35 5PX 0.08689 0.00000 -0.06448 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.06448 0.00000 37 5PZ 0.00000 -0.10596 0.00000 0.00000 0.03028 38 6PX 0.00208 0.00000 0.23436 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.23436 0.00000 40 6PZ 0.00000 0.04311 0.00000 0.00000 -0.80407 41 7PX 0.50592 0.00000 -1.60496 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 -1.60496 0.00000 43 7PZ 0.00000 -0.98384 0.00000 0.00000 -2.24904 44 8D 0 0.00000 0.00331 0.00000 0.00000 0.04869 45 8D+1 0.00492 0.00000 0.01094 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.01094 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.01271 0.00000 0.00000 -0.32818 50 9D+1 -0.00746 0.00000 0.04673 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00686 0.00000 0.00000 -0.00584 55 10F+1 0.00281 0.00000 0.01417 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.01417 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.11022 0.11697 0.11697 0.15033 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10F-1 0.00000 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.50459 0.75229 0.75229 0.00000 2 2S 0.47358 0.23679 0.23679 0.00000 3 3S 0.43325 0.21662 0.21662 0.00000 4 4S 0.49990 0.24995 0.24995 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.03039 0.01520 0.01520 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.04644 0.02322 0.02322 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00880 0.00440 0.00440 0.00000 14 8D 0 0.00099 0.00050 0.00050 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 9D 0 0.00161 0.00080 0.00080 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00045 0.00022 0.00022 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 Li 1S 1.50459 0.75229 0.75229 0.00000 32 2S 0.47358 0.23679 0.23679 0.00000 33 3S 0.43325 0.21662 0.21662 0.00000 34 4S 0.49990 0.24995 0.24995 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.03039 0.01520 0.01520 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.04644 0.02322 0.02322 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 43 7PZ 0.00880 0.00440 0.00440 0.00000 44 8D 0 0.00099 0.00050 0.00050 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00161 0.00080 0.00080 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00045 0.00022 0.00022 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.576903 0.423097 2 Li 0.423097 2.576903 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): = 66.1246 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= -16.6694 YY= -16.6694 ZZ= -2.2468 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8075 YY= -4.8075 ZZ= 9.6151 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= -86.1596 YYYY= -86.1596 ZZZZ= -112.0673 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.7199 XXZZ= -38.7408 YYZZ= -38.7408 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.750130491837D+00 E-N=-3.794614962811D+01 KE= 1.488009548978D+01 Symmetry AG KE= 7.654890694289D+00 Symmetry B1G KE=-6.811849401504D-54 Symmetry B2G KE= 7.796303674102D-33 Symmetry B3G KE= 7.796303674102D-33 Symmetry AU KE=-1.562418844002D-53 Symmetry B1U KE= 7.225204795492D+00 Symmetry B2U KE= 1.754277565050D-34 Symmetry B3U KE= 1.754277565050D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -2.454111 3.609742 2 (SGU)--O -2.453832 3.612602 3 (SGG)--O -0.180745 0.217703 4 (SGU)--V 0.005981 0.088954 5 (PIU)--V 0.027377 0.059259 6 (PIU)--V 0.027377 0.059259 7 (SGG)--V 0.038235 0.078021 8 (PIG)--V 0.055774 0.066815 9 (PIG)--V 0.055774 0.066815 10 (SGU)--V 0.065668 0.139084 11 (SGG)--V 0.110218 0.190434 12 (PIU)--V 0.116971 0.179302 13 (PIU)--V 0.116971 0.179302 14 (SGG)--V 0.150329 0.293450 15 (SGU)--V 0.157270 0.198343 16 (PIG)--V 0.163210 0.232723 17 (PIG)--V 0.163210 0.232723 18 (DLTG)--V 0.217607 0.236338 19 (DLTG)--V 0.217607 0.236338 20 (SGU)--V 0.244379 0.395915 21 (PIU)--V 0.253902 0.288206 22 (PIU)--V 0.253902 0.288206 23 (DLTU)--V 0.277719 0.298634 24 (DLTU)--V 0.277719 0.298634 25 (SGG)--V 0.311757 0.391924 26 (PIG)--V 0.357958 0.384300 27 (PIG)--V 0.357958 0.384300 28 (SGU)--V 0.392743 0.602265 29 (PIU)--V 0.470323 0.758716 30 (PIU)--V 0.470323 0.758716 31 (PIG)--V 0.481787 0.779247 32 (PIG)--V 0.481787 0.779247 33 (SGG)--V 0.514794 0.762062 34 (SGU)--V 0.540879 0.836801 35 (PIU)--V 0.691386 0.803547 36 (PIU)--V 0.691386 0.803547 37 (DLTG)--V 0.707651 0.776171 38 (DLTG)--V 0.707651 0.776171 39 (PHIU)--V 0.733278 0.786876 40 (PHIU)--V 0.733278 0.786876 41 (DLTG)--V 0.743142 0.843706 42 (DLTG)--V 0.743142 0.843706 43 (SGG)--V 0.760729 0.895631 44 (DLTU)--V 0.770895 0.887305 45 (DLTU)--V 0.770895 0.887305 46 (PHIG)--V 0.807896 0.866297 47 (PHIG)--V 0.807896 0.866297 48 (PIG)--V 0.835788 0.955408 49 (PIG)--V 0.835788 0.955408 50 (PIU)--V 0.901310 0.996587 51 (PIU)--V 0.901310 0.996587 52 (SGU)--V 0.903432 1.010103 53 (SGG)--V 0.933033 1.195574 54 (DLTU)--V 0.950199 1.017377 55 (DLTU)--V 0.950199 1.017377 56 (SGU)--V 1.063539 1.436724 57 (PIG)--V 1.135822 1.251416 58 (PIG)--V 1.135822 1.251416 59 (SGG)--V 2.860157 7.292796 60 (SGU)--V 3.131082 7.788339 Total kinetic energy from orbitals= 1.488009548978D+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 Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\# p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1 4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD= -14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019.