Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881. 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 03:51:47 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li F 1 LiF Variables: LiF 1.5636 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 19 AtmWgt= 7.0160045 18.9984033 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 Leave Link 101 at Wed Mar 27 03:51:47 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 9 0 0.000000 0.000000 1.563596 --------------------------------------------------------------------- Stoichiometry FLi Framework group C*V[C*(LiF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 -1.172697 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 Leave Link 202 at Wed Mar 27 03:51:47 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 54 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 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 -2.216075670803 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 -2.216075670803 0.7509000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 0.2832000000D-01 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 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 -2.216075670803 0.5578000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 0.2050000000D-01 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 0.1874000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 0.8010000000D-01 0.1000000000D+01 Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.216075670803 0.1829000000D+00 0.1000000000D+01 Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 0.738691890268 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 0.738691890268 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 0.738691890268 0.2257000000D+01 0.1000000000D+01 Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.738691890268 0.3041000000D+00 0.1000000000D+01 Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 0.738691890268 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.738691890268 0.9132000000D+00 0.1000000000D+01 Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 0.738691890268 0.2672000000D+00 0.1000000000D+01 Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.738691890268 0.3107000000D+01 0.1000000000D+01 Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.738691890268 0.8550000000D+00 0.1000000000D+01 Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 0.738691890268 0.1917000000D+01 0.1000000000D+01 There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 106 primitive gaussians, 70 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 9.1377746107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 03:51:48 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= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 Leave Link 302 at Wed Mar 27 03:51:48 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 03:51:48 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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= -107.017840614433 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 03:51:48 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=3681531. IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 LenX= 32648561 LenY= 32643220 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= -106.894453313541 DIIS: error= 5.67D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -106.894453313541 IErMin= 1 ErrMin= 5.67D-02 ErrMax= 5.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01 IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.320 Goal= None Shift= 0.000 GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.85D-03 MaxDP=4.69D-02 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -106.939581596439 Delta-E= -0.045128282898 Rises=F Damp=T DIIS: error= 2.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -106.939581596439 IErMin= 2 ErrMin= 2.42D-02 ErrMax= 2.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.15D-01 IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01 Coeff-Com: -0.271D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.205D+00 0.121D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=7.60D-04 MaxDP=1.77D-02 DE=-4.51D-02 OVMax= 5.91D-02 Cycle 3 Pass 1 IDiag 1: E= -106.979872226326 Delta-E= -0.040290629887 Rises=F Damp=F DIIS: error= 3.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -106.979872226326 IErMin= 3 ErrMin= 3.22D-03 ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.81D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: -0.595D-01 0.681D-01 0.991D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.575D-01 0.659D-01 0.992D+00 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03 Cycle 4 Pass 1 IDiag 1: E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.147D-01-0.216D-01-0.189D+00 0.120D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.51D-04 DE=-2.45D-04 OVMax= 9.47D-04 Cycle 5 Pass 1 IDiag 1: E= -106.980120200784 Delta-E= -0.000002896515 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.980120200784 IErMin= 5 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 Coeff: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=7.95D-05 DE=-2.90D-06 OVMax= 2.80D-04 Cycle 6 Pass 1 IDiag 1: E= -106.980120365701 Delta-E= -0.000000164917 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -106.980120365701 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 9.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 Coeff: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 Coeff-Com: 0.120D+01 Coeff: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00 Coeff: 0.120D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=3.14D-06 DE=-1.46D-08 OVMax= 1.02D-05 Cycle 8 Pass 1 IDiag 1: E= -106.980120380465 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -106.980120380465 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 7.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 Coeff-Com: -0.149D+00 0.114D+01 Coeff: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01 Coeff: -0.149D+00 0.114D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=3.21D-07 DE=-1.54D-10 OVMax= 6.52D-07 Cycle 9 Pass 1 IDiag 1: E= -106.980120380465 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.90D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -106.980120380465 IErMin= 9 ErrMin= 6.90D-09 ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 Coeff-Com: 0.206D-01-0.207D+00 0.119D+01 Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 Coeff: 0.206D-01-0.207D+00 0.119D+01 Gap= 0.470 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08 SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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 8.21D-04 Largest core mixing into a valence orbital is 2.47D-04 Largest valence mixing into a core orbital is 8.21D-04 Largest core mixing into a valence orbital is 2.47D-04 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 Singles contribution to E2= -0.1572752794D-15 Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33261317 LASXX= 93557 LTotXX= 93557 LenRXX= 93557 LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520 NonZer= 615496 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2111869 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 LenV= 33261317 LASXX= 93557 LTotXX= 93557 LenRXX= 576520 LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707 NonZer= 615496 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2105019 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.7800621784D-02 E2= -0.3692082973D-01 alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00 beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01 ANorm= 0.1027553861D+01 E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03 Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3 (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=3622503. 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= -0.44042051D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05. RLE energy= -0.2763253238 E3= 0.68541672D-02 EROMP3= -0.10725202015D+03 E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27630398 E(Corr)= -107.25642436 NORM(A)= 0.10269288D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05. RLE energy= -0.2750023950 DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03 NORM(A)= 0.10263704D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05. RLE energy= -0.2757870813 DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03 NORM(A)= 0.10267193D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05. RLE energy= -0.2750422323 DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03 NORM(A)= 0.10317072D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05. RLE energy= -0.2759067160 DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03 NORM(A)= 0.10283311D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05. RLE energy= -0.2757709636 DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03 NORM(A)= 0.10285490D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05. RLE energy= -0.2757510579 DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04 NORM(A)= 0.10285709D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05. RLE energy= -0.2757546213 DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06 NORM(A)= 0.10285768D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05. RLE energy= -0.2757545398 DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06 NORM(A)= 0.10285804D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05. RLE energy= -0.2757540610 DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06 NORM(A)= 0.10285796D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05. RLE energy= -0.2757545392 DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07 NORM(A)= 0.10285790D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05. RLE energy= -0.2757543422 DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07 NORM(A)= 0.10285789D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05. RLE energy= -0.2757544011 DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08 NORM(A)= 0.10285789D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05. RLE energy= -0.2757544311 DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08 NORM(A)= 0.10285789D+01 CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05 Largest amplitude= 2.95D-02 Time for triples= 58.16 seconds. T4(CCSD)= -0.84213139D-02 T5(CCSD)= 0.76114912D-03 CCSD(T)= -0.10726353496D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3 (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 (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381 Alpha occ. eigenvalues -- -0.47381 Alpha virt. eigenvalues -- -0.00355 0.03854 0.03854 0.06441 0.13426 Alpha virt. eigenvalues -- 0.13858 0.13858 0.20224 0.22828 0.22828 Alpha virt. eigenvalues -- 0.27905 0.27905 0.34234 0.47123 0.47123 Alpha virt. eigenvalues -- 0.55417 0.71897 0.71897 0.72152 0.72152 Alpha virt. eigenvalues -- 0.75430 0.75430 0.75546 0.77165 0.77165 Alpha virt. eigenvalues -- 0.92614 0.92614 0.93537 1.32015 1.32015 Alpha virt. eigenvalues -- 1.40000 2.07113 2.24579 2.51852 2.51852 Alpha virt. eigenvalues -- 2.74456 2.74456 3.54452 5.41273 5.41273 Alpha virt. eigenvalues -- 5.48162 7.54801 7.54801 7.55860 7.55860 Alpha virt. eigenvalues -- 7.55945 7.55945 7.57086 9.09271 9.09271 Alpha virt. eigenvalues -- 9.17569 9.24644 9.24644 11.56588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381 1 1 Li 1S 0.00006 0.75730 -0.05331 0.07675 0.00000 2 2S 0.00019 -0.28224 0.03001 -0.06621 0.00000 3 3S -0.00122 -0.01071 0.04172 -0.13315 0.00000 4 4S 0.00031 0.00396 -0.00600 0.06146 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.06291 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00083 -0.02587 0.04025 -0.13596 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.05245 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00044 0.00528 0.00841 0.04022 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00251 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00016 -0.00171 0.00015 0.00091 0.00000 14 8D 0 -0.00036 -0.01196 0.01714 -0.04502 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02254 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 9D 0 -0.00023 0.00193 0.00462 0.03598 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03701 21 9D-1 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00496 0.00874 -0.01358 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01460 26 10F-1 0.00000 0.00000 0.00000 0.00000 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 F 1S 0.97661 -0.00643 -0.22148 -0.01503 0.00000 32 2S -0.00828 0.00914 0.53699 0.03466 0.00000 33 3S 0.04357 0.00345 0.15945 0.01400 0.00000 34 4S 0.00459 0.03243 0.35884 0.08864 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.36154 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ -0.00037 -0.00528 -0.01034 0.36459 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.44600 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.00024 -0.00793 -0.01905 0.44944 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.35300 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ -0.00072 -0.01216 -0.00897 0.34481 0.00000 44 8D 0 -0.00001 0.00031 -0.00018 -0.00048 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00090 46 8D-1 0.00000 0.00000 0.00000 0.00000 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 0.00012 0.00214 0.00649 -0.01558 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 51 9D-1 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00041 -0.00072 0.00161 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00131 56 10F-1 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 O V V V V Eigenvalues -- -0.47381 -0.00355 0.03854 0.03854 0.06441 1 1 Li 1S 0.00000 -0.05742 0.00000 0.00000 -0.03909 2 2S 0.00000 0.06351 0.00000 0.00000 0.04516 3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069 4 4S 0.00000 0.95755 0.00000 0.00000 0.42035 5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000 6 5PY 0.06291 0.00000 0.00000 0.07382 0.00000 7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707 8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000 9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000 10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305 11 7PX 0.00000 0.00000 1.12087 0.00000 0.00000 12 7PY -0.00251 0.00000 0.00000 1.12087 0.00000 13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453 14 8D 0 0.00000 -0.02906 0.00000 0.00000 0.00365 15 8D+1 0.00000 0.00000 0.01844 0.00000 0.00000 16 8D-1 0.02254 0.00000 0.00000 0.01844 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 0.06397 0.00000 0.00000 -0.18348 20 9D+1 0.00000 0.00000 -0.15185 0.00000 0.00000 21 9D-1 0.03701 0.00000 0.00000 -0.15185 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 -0.00232 0.00000 0.00000 -0.03454 25 10F+1 0.00000 0.00000 -0.01164 0.00000 0.00000 26 10F-1 0.01460 0.00000 0.00000 -0.01164 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 F 1S 0.00000 0.00478 0.00000 0.00000 0.01036 32 2S 0.00000 -0.01804 0.00000 0.00000 -0.05476 33 3S 0.00000 -0.00498 0.00000 0.00000 -0.01248 34 4S 0.00000 0.01127 0.00000 0.00000 0.07574 35 5PX 0.00000 0.00000 -0.02852 0.00000 0.00000 36 5PY 0.36154 0.00000 0.00000 -0.02852 0.00000 37 5PZ 0.00000 0.00964 0.00000 0.00000 -0.00241 38 6PX 0.00000 0.00000 -0.03919 0.00000 0.00000 39 6PY 0.44600 0.00000 0.00000 -0.03919 0.00000 40 6PZ 0.00000 0.01597 0.00000 0.00000 -0.00365 41 7PX 0.00000 0.00000 -0.01334 0.00000 0.00000 42 7PY 0.35300 0.00000 0.00000 -0.01334 0.00000 43 7PZ 0.00000 -0.02251 0.00000 0.00000 -0.00238 44 8D 0 0.00000 -0.00070 0.00000 0.00000 0.00067 45 8D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 46 8D-1 -0.00090 0.00000 0.00000 -0.00015 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 0.00084 0.00000 0.00000 -0.00382 50 9D+1 0.00000 0.00000 0.00028 0.00000 0.00000 51 9D-1 -0.01157 0.00000 0.00000 0.00028 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 0.00012 0.00000 0.00000 0.00019 55 10F+1 0.00000 0.00000 -0.00013 0.00000 0.00000 56 10F-1 0.00131 0.00000 0.00000 -0.00013 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 V V V V V Eigenvalues -- 0.13426 0.13858 0.13858 0.20224 0.22828 1 1 Li 1S -0.06495 0.00000 0.00000 -0.06085 0.00000 2 2S 0.18805 0.00000 0.00000 0.18242 0.00000 3 3S 1.60737 0.00000 0.00000 1.62140 0.00000 4 4S -1.42570 0.00000 0.00000 -0.98707 0.00000 5 5PX 0.00000 0.04836 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.04836 0.00000 0.00000 7 5PZ -0.00162 0.00000 0.00000 0.03378 0.00000 8 6PX 0.00000 1.36287 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 1.36287 0.00000 0.00000 10 6PZ -0.78863 0.00000 0.00000 0.85750 0.00000 11 7PX 0.00000 -0.97746 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.97746 0.00000 0.00000 13 7PZ 0.43342 0.00000 0.00000 -0.59027 0.00000 14 8D 0 0.07434 0.00000 0.00000 0.35840 0.00000 15 8D+1 0.00000 0.03412 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.03412 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.23865 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.24382 0.00000 0.00000 -0.80327 0.00000 20 9D+1 0.00000 -0.35726 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.35726 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.16084 23 9D-2 0.00000 0.00000 0.00000 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0.00000 0.00000 54 10F 0 0.00001 0.00001 0.00001 0.00000 55 10F+1 0.00001 0.00000 0.00000 0.00000 56 10F-1 0.00001 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 2.107430 0.318143 2 F 0.318143 9.256284 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.574427 0.000000 2 F -0.574427 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 0.574427 0.000000 2 F -0.574427 0.000000 Electronic spatial extent (au): = 30.5887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.4180 Tot= 6.4180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0677 YY= -7.0677 ZZ= -0.5857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1607 YY= -2.1607 ZZ= 4.3213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4339 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5392 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2669 YYYY= -6.2669 ZZZZ= -4.9120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0890 XXZZ= -3.2525 YYZZ= -3.2525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02 Symmetry A1 KE= 9.545210827914D+01 Symmetry A2 KE= 2.657088157927D-52 Symmetry B1 KE= 5.746548092711D+00 Symmetry B2 KE= 5.746548092711D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.111379 37.242613 2 O -2.437115 3.589447 3 O -1.377205 3.887085 4 O -0.497821 3.006909 5 O -0.473811 2.873274 6 O -0.473811 2.873274 7 V -0.003554 0.091547 8 V 0.038543 0.071105 9 V 0.038543 0.071105 10 V 0.064408 0.091144 11 V 0.134261 0.270435 12 V 0.138576 0.246484 13 V 0.138576 0.246484 14 V 0.202244 0.367163 15 V 0.228277 0.257305 16 V 0.228277 0.257305 17 V 0.279045 0.468755 18 V 0.279045 0.468755 19 V 0.342341 0.601629 20 V 0.471226 0.804984 21 V 0.471226 0.804984 22 V 0.554173 1.051560 23 V 0.718970 0.841593 24 V 0.718970 0.841593 25 V 0.721516 0.845217 26 V 0.721516 0.845217 27 V 0.754296 0.823055 28 V 0.754296 0.823055 29 V 0.755463 0.969255 30 V 0.771652 0.836678 31 V 0.771652 0.836678 32 V 0.926140 1.286413 33 V 0.926140 1.286413 34 V 0.935374 1.668033 35 V 1.320151 2.478115 36 V 1.320151 2.478115 37 V 1.399997 2.843898 38 V 2.071129 4.438522 39 V 2.245794 3.884818 40 V 2.518521 3.094221 41 V 2.518521 3.094221 42 V 2.744560 3.422792 43 V 2.744560 3.422792 44 V 3.544524 7.129724 45 V 5.412729 12.155789 46 V 5.412729 12.155789 47 V 5.481615 12.246805 48 V 7.548010 8.639334 49 V 7.548010 8.639334 50 V 7.558599 8.628815 51 V 7.558599 8.628815 52 V 7.559450 8.640887 53 V 7.559450 8.640887 54 V 7.570863 8.715949 55 V 9.092708 12.493117 56 V 9.092708 12.493117 57 V 9.175694 12.994751 58 V 9.246435 12.646157 59 V 9.246435 12.646157 60 V 11.565880 34.940785 Total kinetic energy from orbitals= 1.069452044646D+02 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 F(19) 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 F(19) 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 03:57:04 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\F1Li1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3= -107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471 \CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1 )]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.