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/43352/Gau-7417.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7418. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:04:41 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 Fri Apr 5 16:04:41 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 Fri Apr 5 16:04:41 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 5 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 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 -2.216075670803 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 -2.216075670803 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 0.8634540000D-02 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 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 -2.216075670803 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 0.5627360000D-02 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 0.1239000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 0.7236143000D-01 0.1000000000D+01 Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 0.738691890268 0.3897000000D+00 0.1000000000D+01 Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.738691890268 0.9863000000D-01 0.1000000000D+01 Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 0.738691890268 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.738691890268 0.3471000000D+00 0.1000000000D+01 Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 0.738691890268 0.8502000000D-01 0.1000000000D+01 Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.738691890268 0.1640000000D+01 0.1000000000D+01 Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 0.738691890268 0.4640000000D+00 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 46 basis functions, 85 primitive gaussians, 50 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 Fri Apr 5 16:04:41 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= 46 RedAO= T EigKep= 9.76D-03 NBF= 22 4 10 10 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 Leave Link 302 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:04:42 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -106.985577361190 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 16:04:42 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=1455769. IVT= 26784 IEndB= 26784 NGot= 33554432 MDV= 33213123 LenX= 33213123 LenY= 33210182 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -106.884290050723 DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -106.884290050723 IErMin= 1 ErrMin= 4.83D-02 ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01 IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.05D-03 MaxDP=1.14D-01 OVMax= 1.27D-01 Cycle 2 Pass 1 IDiag 1: E= -106.922826190384 Delta-E= -0.038536139661 Rises=F Damp=T DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -106.922826190384 IErMin= 2 ErrMin= 1.33D-02 ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.21D-01 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: -0.200D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.117D+01 Gap= 0.465 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=3.02D-02 DE=-3.85D-02 OVMax= 5.42D-02 Cycle 3 Pass 1 IDiag 1: E= -106.957003864010 Delta-E= -0.034177673626 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -106.957003864010 IErMin= 3 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.264D-01-0.650D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D-01-0.640D-02 0.103D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=2.60D-03 DE=-3.42D-02 OVMax= 2.63D-03 Cycle 4 Pass 1 IDiag 1: E= -106.957089649793 Delta-E= -0.000085785783 Rises=F Damp=F DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -106.957089649793 IErMin= 4 ErrMin= 1.90D-04 ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.868D-02-0.842D-02-0.207D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.866D-02-0.840D-02-0.207D+00 0.121D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=6.62D-04 DE=-8.58D-05 OVMax= 8.85D-04 Cycle 5 Pass 1 IDiag 1: E= -106.957091950702 Delta-E= -0.000002300909 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.957091950702 IErMin= 5 ErrMin= 3.69D-05 ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 Coeff: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.69D-04 DE=-2.30D-06 OVMax= 2.68D-04 Cycle 6 Pass 1 IDiag 1: E= -106.957092085664 Delta-E= -0.000000134962 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -106.957092085664 IErMin= 6 ErrMin= 9.78D-06 ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 Coeff: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.74D-05 DE=-1.35D-07 OVMax= 8.45D-05 Cycle 7 Pass 1 IDiag 1: E= -106.957092094454 Delta-E= -0.000000008789 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -106.957092094454 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 Coeff-Com: 0.123D+01 Coeff: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 Coeff: 0.123D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=3.04D-06 DE=-8.79D-09 OVMax= 7.62D-06 Cycle 8 Pass 1 IDiag 1: E= -106.957092094539 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -106.957092094539 IErMin= 8 ErrMin= 6.06D-08 ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 Coeff-Com: -0.171D+00 0.115D+01 Coeff: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 Coeff: -0.171D+00 0.115D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=2.79D-07 DE=-8.59D-11 OVMax= 5.09D-07 Cycle 9 Pass 1 IDiag 1: E= -106.957092094540 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -106.957092094540 IErMin= 9 ErrMin= 2.08D-08 ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 Coeff-Com: 0.425D-01-0.463D+00 0.143D+01 Coeff: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 Coeff: 0.425D-01-0.463D+00 0.143D+01 Gap= 0.464 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=6.63D-08 DE=-4.97D-13 OVMax= 1.93D-07 SCF Done: E(ROHF) = -106.957092095 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.068483511145D+02 PE=-2.762379630726D+02 EE= 5.329474525291D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 16:04:42 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= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 46 NOA= 6 NOB= 6 NVA= 40 NVB= 40 Singles contribution to E2= -0.1116760028D-14 Leave Link 801 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 33343331 LASXX= 69147 LTotXX= 69147 LenRXX= 69147 LTotAB= 76866 MaxLAS= 351900 LenRXY= 351900 NonZer= 373428 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1469623 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 6. (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= 6 LenV= 33343331 LASXX= 69147 LTotXX= 69147 LenRXX= 351900 LTotAB= 57549 MaxLAS= 351900 LenRXY= 57549 NonZer= 373428 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1458025 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.7732920926D-02 E2= -0.3217706768D-01 alpha-beta T2 = 0.3941338380D-01 E2= -0.1729146104D+00 beta-beta T2 = 0.7732920926D-02 E2= -0.3217706768D-01 ANorm= 0.1027073135D+01 E2 = -0.2372687458D+00 EUMP2 = -0.10719436084034D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10695709209D+03 E(PMP2)= -0.10719436084D+03 Leave Link 804 at Fri Apr 5 16:04:43 2019, MaxMem= 33554432 cpu: 0.6 (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=1409935. 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= 1081 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= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= -0.30939908D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0831236D-02 conv= 1.00D-05. RLE energy= -0.2358583570 E3= 0.45128135D-02 EROMP3= -0.10718984803D+03 E4(SDQ)= -0.63022236D-02 ROMP4(SDQ)= -0.10719615025D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23584992 E(Corr)= -107.19294202 NORM(A)= 0.10266806D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.9332417D-01 conv= 1.00D-05. RLE energy= -0.2350419578 DE(Corr)= -0.23077437 E(CORR)= -107.18786647 Delta= 5.08D-03 NORM(A)= 0.10262451D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.5385615D-01 conv= 1.00D-05. RLE energy= -0.2361422627 DE(Corr)= -0.23187071 E(CORR)= -107.18896280 Delta=-1.10D-03 NORM(A)= 0.10267996D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.1616171D-01 conv= 1.00D-05. RLE energy= -0.2374917670 DE(Corr)= -0.23320515 E(CORR)= -107.19029725 Delta=-1.33D-03 NORM(A)= 0.10498199D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.6960766D-01 conv= 1.00D-05. RLE energy= -0.2372722417 DE(Corr)= -0.24947981 E(CORR)= -107.20657190 Delta=-1.63D-02 NORM(A)= 0.10289893D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.7235864D-02 conv= 1.00D-05. RLE energy= -0.2372906688 DE(Corr)= -0.23637973 E(CORR)= -107.19347182 Delta= 1.31D-02 NORM(A)= 0.10297079D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.9439558D-03 conv= 1.00D-05. RLE energy= -0.2372159797 DE(Corr)= -0.23716884 E(CORR)= -107.19426094 Delta=-7.89D-04 NORM(A)= 0.10297912D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 9.3515967D-04 conv= 1.00D-05. RLE energy= -0.2372204767 DE(Corr)= -0.23723055 E(CORR)= -107.19432264 Delta=-6.17D-05 NORM(A)= 0.10297981D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.2518869D-04 conv= 1.00D-05. RLE energy= -0.2372242390 DE(Corr)= -0.23722362 E(CORR)= -107.19431571 Delta= 6.93D-06 NORM(A)= 0.10297970D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.1565114D-04 conv= 1.00D-05. RLE energy= -0.2372218436 DE(Corr)= -0.23721909 E(CORR)= -107.19431119 Delta= 4.53D-06 NORM(A)= 0.10298018D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 5.6600696D-05 conv= 1.00D-05. RLE energy= -0.2372217714 DE(Corr)= -0.23722210 E(CORR)= -107.19431419 Delta=-3.01D-06 NORM(A)= 0.10298018D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.5790058D-05 conv= 1.00D-05. RLE energy= -0.2372220590 DE(Corr)= -0.23722203 E(CORR)= -107.19431413 Delta= 6.21D-08 NORM(A)= 0.10298018D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.3182329D-05 conv= 1.00D-05. RLE energy= -0.2372219498 DE(Corr)= -0.23722196 E(CORR)= -107.19431405 Delta= 7.54D-08 NORM(A)= 0.10298017D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.0009195D-06 conv= 1.00D-05. RLE energy= -0.2372220062 DE(Corr)= -0.23722204 E(CORR)= -107.19431414 Delta=-8.26D-08 NORM(A)= 0.10298016D+01 CI/CC converged in 14 iterations to DelEn=-8.26D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05 Largest amplitude= 3.23D-02 Time for triples= 17.51 seconds. T4(CCSD)= -0.61755588D-02 T5(CCSD)= 0.12010548D-02 CCSD(T)= -0.10719928864D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:05:59 2019, MaxMem= 33554432 cpu: 22.8 (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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 Alpha occ. eigenvalues -- -0.47430 Alpha virt. eigenvalues -- -0.01062 0.01230 0.01230 0.01723 0.03343 Alpha virt. eigenvalues -- 0.05547 0.05547 0.08853 0.17369 0.17658 Alpha virt. eigenvalues -- 0.17658 0.19518 0.19518 0.20695 0.24866 Alpha virt. eigenvalues -- 0.24866 0.36214 0.40640 0.40640 0.46012 Alpha virt. eigenvalues -- 0.55636 0.55636 0.60904 0.60904 0.65329 Alpha virt. eigenvalues -- 1.40755 1.50209 1.50209 1.60860 1.60860 Alpha virt. eigenvalues -- 1.73788 1.92144 1.92144 2.09497 2.67780 Alpha virt. eigenvalues -- 5.03912 5.03912 5.06392 5.11883 5.11883 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 1 1 Li 1S -0.00003 0.99121 -0.06778 0.09531 0.00000 2 2S 0.00000 -0.02508 0.06160 -0.22699 0.00000 3 3S -0.00049 -0.00559 -0.00691 0.01319 0.00000 4 4S 0.00012 0.00214 0.00017 -0.00127 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08196 7 5PZ 0.00043 -0.03345 0.05277 -0.22022 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02348 10 6PZ -0.00043 0.00519 -0.01008 0.03383 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00659 13 7PZ 0.00012 -0.00119 0.00197 -0.00808 0.00000 14 8D 0 0.00073 -0.00687 0.00690 -0.01945 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 0.02290 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 -0.00039 -0.00330 0.00656 -0.03434 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 0.00756 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 2 F 1S 0.99711 -0.00599 -0.23071 -0.01288 0.00000 25 2S 0.01492 0.01225 0.48408 0.04518 0.00000 26 3S -0.00429 0.01164 0.56645 0.01730 0.00000 27 4S 0.00170 0.04469 -0.02373 0.26913 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.62892 30 5PZ -0.00030 -0.01010 -0.02018 0.63287 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.45706 33 6PZ 0.00028 -0.00685 -0.02972 0.46067 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.07266 36 7PZ -0.00028 -0.01102 0.02110 0.01626 0.00000 37 8D 0 0.00001 0.00169 0.00099 -0.00226 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00270 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00005 -0.00128 0.00990 -0.02762 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02053 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O V V V V Eigenvalues -- -0.47430 -0.01062 0.01230 0.01230 0.01723 1 1 Li 1S 0.00000 -0.06208 0.00000 0.00000 -0.04333 2 2S 0.00000 0.18388 0.00000 0.00000 0.07882 3 3S 0.00000 0.16758 0.00000 0.00000 0.46506 4 4S 0.00000 0.63378 0.00000 0.00000 -0.16329 5 5PX 0.08196 0.00000 0.00000 0.03997 0.00000 6 5PY 0.00000 0.00000 0.03997 0.00000 0.00000 7 5PZ 0.00000 -0.09906 0.00000 0.00000 -0.01745 8 6PX -0.02348 0.00000 0.00000 -0.09302 0.00000 9 6PY 0.00000 0.00000 -0.09302 0.00000 0.00000 10 6PZ 0.00000 -0.30195 0.00000 0.00000 -0.43133 11 7PX 0.00659 0.00000 0.00000 1.04034 0.00000 12 7PY 0.00000 0.00000 1.04034 0.00000 0.00000 13 7PZ 0.00000 -0.23304 0.00000 0.00000 1.08870 14 8D 0 0.00000 0.00362 0.00000 0.00000 0.03399 15 8D+1 0.02290 0.00000 0.00000 0.02501 0.00000 16 8D-1 0.00000 0.00000 0.02501 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 0.00000 0.03281 0.00000 0.00000 -0.03487 20 9D+1 0.00756 0.00000 0.00000 -0.06834 0.00000 21 9D-1 0.00000 0.00000 -0.06834 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 2 F 1S 0.00000 0.00466 0.00000 0.00000 0.00451 25 2S 0.00000 -0.01128 0.00000 0.00000 -0.00879 26 3S 0.00000 -0.01423 0.00000 0.00000 -0.02304 27 4S 0.00000 -0.08315 0.00000 0.00000 -0.06817 28 5PX 0.62892 0.00000 0.00000 -0.01533 0.00000 29 5PY 0.00000 0.00000 -0.01533 0.00000 0.00000 30 5PZ 0.00000 0.01335 0.00000 0.00000 0.00492 31 6PX 0.45706 0.00000 0.00000 -0.01556 0.00000 32 6PY 0.00000 0.00000 -0.01556 0.00000 0.00000 33 6PZ 0.00000 0.01192 0.00000 0.00000 0.01185 34 7PX 0.07266 0.00000 0.00000 0.00585 0.00000 35 7PY 0.00000 0.00000 0.00585 0.00000 0.00000 36 7PZ 0.00000 0.06198 0.00000 0.00000 0.05779 37 8D 0 0.00000 0.00031 0.00000 0.00000 0.00057 38 8D+1 -0.00270 0.00000 0.00000 -0.00050 0.00000 39 8D-1 0.00000 0.00000 -0.00050 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00508 43 9D+1 -0.02053 0.00000 0.00000 0.00270 0.00000 44 9D-1 0.00000 0.00000 0.00270 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.03343 0.05547 0.05547 0.08853 0.17369 1 1 Li 1S -0.06442 0.00000 0.00000 -0.06484 0.04954 2 2S 0.03994 0.00000 0.00000 0.13638 -0.86522 3 3S 1.55535 0.00000 0.00000 0.90898 1.43269 4 4S -1.54277 0.00000 0.00000 -0.31093 -0.60740 5 5PX 0.00000 0.00000 0.07948 0.00000 0.00000 6 5PY 0.00000 0.07948 0.00000 0.00000 0.00000 7 5PZ -0.02515 0.00000 0.00000 -0.10121 0.86460 8 6PX 0.00000 0.00000 1.19930 0.00000 0.00000 9 6PY 0.00000 1.19930 0.00000 0.00000 0.00000 10 6PZ -0.15647 0.00000 0.00000 1.30934 -0.85141 11 7PX 0.00000 0.00000 -0.60350 0.00000 0.00000 12 7PY 0.00000 -0.60350 0.00000 0.00000 0.00000 13 7PZ -0.17121 0.00000 0.00000 -0.48895 0.21849 14 8D 0 -0.02077 0.00000 0.00000 0.09637 0.30551 15 8D+1 0.00000 0.00000 0.05578 0.00000 0.00000 16 8D-1 0.00000 0.05578 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 0.14608 0.00000 0.00000 -0.14401 -0.95995 20 9D+1 0.00000 0.00000 -0.16252 0.00000 0.00000 21 9D-1 0.00000 -0.16252 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 2 F 1S -0.00033 0.00000 0.00000 0.01593 0.00733 25 2S -0.00695 0.00000 0.00000 -0.05563 -0.00413 26 3S 0.03714 0.00000 0.00000 -0.00571 -0.07967 27 4S -0.33683 0.00000 0.00000 -0.56621 0.05144 28 5PX 0.00000 0.00000 -0.06033 0.00000 0.00000 29 5PY 0.00000 -0.06033 0.00000 0.00000 0.00000 30 5PZ 0.01570 0.00000 0.00000 0.00330 0.02425 31 6PX 0.00000 0.00000 -0.03293 0.00000 0.00000 32 6PY 0.00000 -0.03293 0.00000 0.00000 0.00000 33 6PZ 0.01288 0.00000 0.00000 0.03759 0.06968 34 7PX 0.00000 0.00000 -0.15505 0.00000 0.00000 35 7PY 0.00000 -0.15505 0.00000 0.00000 0.00000 36 7PZ 0.10197 0.00000 0.00000 -0.09294 0.38147 37 8D 0 0.00119 0.00000 0.00000 -0.00133 0.00443 38 8D+1 0.00000 0.00000 -0.00142 0.00000 0.00000 39 8D-1 0.00000 -0.00142 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00855 0.00000 0.00000 -0.00085 -0.02741 43 9D+1 0.00000 0.00000 0.00513 0.00000 0.00000 44 9D-1 0.00000 0.00513 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.17658 0.17658 0.19518 0.19518 0.20695 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.04473 2 2S 0.00000 0.00000 0.00000 0.00000 -0.89046 3 3S 0.00000 0.00000 0.00000 0.00000 2.36714 4 4S 0.00000 0.00000 0.00000 0.00000 -0.69311 5 5PX -0.59995 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.59995 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.80858 8 6PX 1.02492 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 1.02492 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47009 11 7PX -0.29445 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.29445 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12073 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.48640 15 8D+1 -0.32408 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.32408 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.56270 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.56270 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 1.58572 20 9D+1 1.30763 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 1.30763 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 1.46076 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 1.46076 0.00000 24 2 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00110 25 2S 0.00000 0.00000 0.00000 0.00000 -0.03743 26 3S 0.00000 0.00000 0.00000 0.00000 0.19370 27 4S 0.00000 0.00000 0.00000 0.00000 -1.77346 28 5PX 0.01810 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.01810 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8D 0 0.00000 0.00001 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00005 0.00000 0.00000 0.00004 43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 44 9D-1 0.00060 0.00000 0.00000 -0.00002 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00009 12 7PY 0.00000 0.00009 13 7PZ 0.00000 0.00000 0.00014 14 8D 0 0.00000 0.00000 0.00000 0.00095 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00105 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 0.00000 0.00000 0.00000 0.00130 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031 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 2 F 1S 0.00000 0.00000 0.00000 -0.00008 0.00000 25 2S 0.00000 0.00000 0.00002 0.00161 0.00000 26 3S 0.00000 0.00000 0.00009 0.00350 0.00000 27 4S 0.00000 0.00000 -0.00055 -0.00343 0.00000 28 5PX 0.00004 0.00000 0.00000 0.00000 0.00382 29 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 30 5PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 31 6PX 0.00018 0.00000 0.00000 0.00000 0.01052 32 6PY 0.00000 0.00018 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 -0.00020 -0.00215 0.00000 34 7PX 0.00015 0.00000 0.00000 0.00000 0.00174 35 7PY 0.00000 0.00015 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 -0.00008 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00105 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00247 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011 21 9D-1 0.00031 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 2 F 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 25 2S 0.00000 0.00000 0.00000 0.00070 0.00000 26 3S 0.00000 0.00000 0.00000 0.00233 0.00000 27 4S 0.00000 0.00000 0.00000 -0.00632 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00082 29 5PY 0.00382 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00267 32 6PY 0.01052 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.00000 -0.00682 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00067 35 7PY 0.00174 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00011 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 2 F 1S 0.00000 0.00000 0.00000 2.09532 25 2S 0.00000 0.00000 0.00000 -0.04510 0.47350 26 3S 0.00000 0.00000 0.00000 -0.05005 0.43435 27 4S 0.00000 0.00000 0.00000 0.00047 0.00094 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00082 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00267 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00067 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.64264 27 4S -0.01190 0.14999 28 5PX 0.00000 0.00000 0.79107 29 5PY 0.00000 0.00000 0.00000 0.79107 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.80207 31 6PX 0.00000 0.00000 0.28190 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.28190 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.28657 34 7PX 0.00000 0.00000 0.01138 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.01138 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00248 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 6PX 0.41780 32 6PY 0.00000 0.41780 33 6PZ 0.00000 0.00000 0.42629 34 7PX 0.03744 0.00000 0.00000 0.01056 35 7PY 0.00000 0.03744 0.00000 0.00000 0.01056 36 7PZ 0.00000 0.00000 0.00782 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PZ 0.00166 37 8D 0 0.00000 0.00002 38 8D+1 0.00000 0.00000 0.00001 39 8D-1 0.00000 0.00000 0.00000 0.00001 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00007 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00006 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00173 43 9D+1 0.00000 0.00000 0.00084 44 9D-1 0.00000 0.00000 0.00000 0.00084 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.98681 0.99340 0.99340 0.00000 2 2S 0.09092 0.04546 0.04546 0.00000 3 3S -0.00616 -0.00308 -0.00308 0.00000 4 4S 0.00035 0.00018 0.00018 0.00000 5 5PX 0.04925 0.02462 0.02462 0.00000 6 5PY 0.04925 0.02462 0.02462 0.00000 7 5PZ 0.09171 0.04586 0.04586 0.00000 8 6PX -0.00699 -0.00350 -0.00350 0.00000 9 6PY -0.00699 -0.00350 -0.00350 0.00000 10 6PZ 0.00101 0.00050 0.00050 0.00000 11 7PX 0.00047 0.00023 0.00023 0.00000 12 7PY 0.00047 0.00023 0.00023 0.00000 13 7PZ -0.00025 -0.00012 -0.00012 0.00000 14 8D 0 0.00154 0.00077 0.00077 0.00000 15 8D+1 0.01757 0.00879 0.00879 0.00000 16 8D-1 0.01757 0.00879 0.00879 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 -0.00857 -0.00429 -0.00429 0.00000 20 9D+1 0.00458 0.00229 0.00229 0.00000 21 9D-1 0.00458 0.00229 0.00229 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 2 F 1S 1.99900 0.99950 0.99950 0.00000 25 2S 0.87947 0.43974 0.43974 0.00000 26 3S 1.06245 0.53123 0.53123 0.00000 27 4S 0.00366 0.00183 0.00183 0.00000 28 5PX 1.09458 0.54729 0.54729 0.00000 29 5PY 1.09458 0.54729 0.54729 0.00000 30 5PZ 1.11418 0.55709 0.55709 0.00000 31 6PX 0.77064 0.38532 0.38532 0.00000 32 6PY 0.77064 0.38532 0.38532 0.00000 33 6PZ 0.76496 0.38248 0.38248 0.00000 34 7PX 0.06819 0.03409 0.03409 0.00000 35 7PY 0.06819 0.03409 0.03409 0.00000 36 7PZ 0.01889 0.00945 0.00945 0.00000 37 8D 0 0.00014 0.00007 0.00007 0.00000 38 8D+1 0.00009 0.00004 0.00004 0.00000 39 8D-1 0.00009 0.00004 0.00004 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00013 -0.00006 -0.00006 0.00000 43 9D+1 0.00162 0.00081 0.00081 0.00000 44 9D-1 0.00162 0.00081 0.00081 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.182475 0.104654 2 F 0.104654 9.608217 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 0.712871 0.000000 2 F -0.712871 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 0.712871 0.000000 2 F -0.712871 0.000000 Electronic spatial extent (au): = 30.7666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.5073 Tot= 6.5073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1682 YY= -7.1682 ZZ= -0.6239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1814 YY= -2.1814 ZZ= 4.3628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.6559 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5782 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5782 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5779 YYYY= -7.5779 ZZZZ= -7.1442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5260 XXZZ= -3.8677 YYZZ= -3.8677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.762379628889D+02 KE= 1.068483511145D+02 Symmetry A1 KE= 9.541868260727D+01 Symmetry A2 KE=-2.344440420573D-54 Symmetry B1 KE= 5.714834253603D+00 Symmetry B2 KE= 5.714834253603D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.126879 37.250125 2 O -2.442847 3.576177 3 O -1.382416 3.901450 4 O -0.499318 2.981589 5 O -0.474300 2.857417 6 O -0.474300 2.857417 7 V -0.010619 0.057734 8 V 0.012298 0.015981 9 V 0.012298 0.015981 10 V 0.017225 0.037346 11 V 0.033432 0.069333 12 V 0.055474 0.104737 13 V 0.055474 0.104737 14 V 0.088525 0.134846 15 V 0.173689 0.309265 16 V 0.176579 0.254482 17 V 0.176579 0.254482 18 V 0.195182 0.213944 19 V 0.195182 0.213944 20 V 0.206951 0.327388 21 V 0.248657 0.516907 22 V 0.248657 0.516907 23 V 0.362142 0.645975 24 V 0.406398 0.479409 25 V 0.406398 0.479409 26 V 0.460119 0.807431 27 V 0.556357 0.639911 28 V 0.556357 0.639911 29 V 0.609035 0.878672 30 V 0.609035 0.878672 31 V 0.653292 0.984990 32 V 1.407547 2.106480 33 V 1.502091 1.649365 34 V 1.502091 1.649365 35 V 1.608595 1.813097 36 V 1.608595 1.813097 37 V 1.737878 3.872374 38 V 1.921436 4.947416 39 V 1.921436 4.947416 40 V 2.094971 5.484766 41 V 2.677800 5.812567 42 V 5.039124 6.642209 43 V 5.039124 6.642209 44 V 5.063915 6.753256 45 V 5.118831 6.735919 46 V 5.118831 6.735919 Total kinetic energy from orbitals= 1.068483511145D+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 Fri Apr 5 16:05:59 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\F1Li1\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,1\Li\F,1,1.56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF= -106.9570921\MP2=-107.1943608\MP3=-107.189848\PUHF=-106.9570921\PMP2-0 =-107.1943608\MP4SDQ=-107.1961503\CCSD=-107.1943141\CCSD(T)=-107.19928 86\RMSD=5.774e-09\PG=C*V [C*(Li1F1)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:05:59 2019.