Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out AtFile(1): Li.gbs AtFile(1): F.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8811.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Apr-2019 ****************************************** ---------------------------------------------- #p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint ---------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=91,37=2/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:27:09 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 Tue Apr 9 11:27:09 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 Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 8 1.00 Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04 Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03 Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02 Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01 Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01 Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01 Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01 Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03 S 8 1.00 Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04 Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04 Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03 Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02 Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02 Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02 Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01 Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01 S 1 1.00 Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02 Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01 Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01 P 1 1.00 Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 8 1.00 Exponent= 1.4710000000D+04 Coefficients= 7.2100000000D-04 Exponent= 2.2070000000D+03 Coefficients= 5.5530000000D-03 Exponent= 5.0280000000D+02 Coefficients= 2.8267000000D-02 Exponent= 1.4260000000D+02 Coefficients= 1.0644400000D-01 Exponent= 4.6470000000D+01 Coefficients= 2.8681400000D-01 Exponent= 1.6700000000D+01 Coefficients= 4.4864100000D-01 Exponent= 6.3560000000D+00 Coefficients= 2.6476100000D-01 Exponent= 1.3160000000D+00 Coefficients= 1.5333000000D-02 S 8 1.00 Exponent= 1.4710000000D+04 Coefficients= -1.6500000000D-04 Exponent= 2.2070000000D+03 Coefficients= -1.3080000000D-03 Exponent= 5.0280000000D+02 Coefficients= -6.4950000000D-03 Exponent= 1.4260000000D+02 Coefficients= -2.6691000000D-02 Exponent= 4.6470000000D+01 Coefficients= -7.3690000000D-02 Exponent= 1.6700000000D+01 Coefficients= -1.7077600000D-01 Exponent= 6.3560000000D+00 Coefficients= -1.1232700000D-01 Exponent= 1.3160000000D+00 Coefficients= 5.6281400000D-01 S 1 1.00 Exponent= 3.8970000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 2.2670000000D+01 Coefficients= 4.4878000000D-02 Exponent= 4.9770000000D+00 Coefficients= 2.3571800000D-01 Exponent= 1.3470000000D+00 Coefficients= 5.0852100000D-01 P 1 1.00 Exponent= 3.4710000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.6400000000D+00 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 5 primitive shells out of 46 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 0.9060000000D+00 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 0.3242000000D+01 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 F2 Shell 9 S 7 bf 19 - 19 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 10 S 7 bf 20 - 20 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 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 0.738691890268 0.3897000000D+00 0.1000000000D+01 Atom F2 Shell 12 P 3 bf 22 - 24 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 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.738691890268 0.3471000000D+00 0.1000000000D+01 Atom F2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.738691890268 0.1640000000D+01 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 69 primitive gaussians, 34 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 Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 1.11D-01 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 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= -106.978175112861 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) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Apr 9 11:27:09 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=1001300. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -106.869563502051 DIIS: error= 6.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -106.869563502051 IErMin= 1 ErrMin= 6.15D-02 ErrMax= 6.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.314 Goal= None Shift= 0.000 GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.43D-03 MaxDP=1.18D-01 OVMax= 1.30D-01 Cycle 2 Pass 1 IDiag 1: E= -106.910474004782 Delta-E= -0.040910502731 Rises=F Damp=T DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -106.910474004782 IErMin= 2 ErrMin= 2.06D-02 ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.28D-01 IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01 Coeff-Com: -0.215D+00 0.122D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.60D-03 MaxDP=2.49D-02 DE=-4.09D-02 OVMax= 5.31D-02 Cycle 3 Pass 1 IDiag 1: E= -106.946334077654 Delta-E= -0.035860072872 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -106.946334077654 IErMin= 3 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.821D-02-0.399D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.811D-02-0.394D-01 0.105D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=1.99D-03 DE=-3.59D-02 OVMax= 2.27D-03 Cycle 4 Pass 1 IDiag 1: E= -106.946389055494 Delta-E= -0.000054977840 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -106.946389055494 IErMin= 4 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 6.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.671D-02-0.206D-02-0.256D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.669D-02-0.205D-02-0.255D+00 0.125D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=4.82D-04 DE=-5.50D-05 OVMax= 1.05D-03 Cycle 5 Pass 1 IDiag 1: E= -106.946391892677 Delta-E= -0.000002837184 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.946391892677 IErMin= 5 ErrMin= 4.61D-05 ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01 Coeff: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.03D-04 DE=-2.84D-06 OVMax= 2.77D-04 Cycle 6 Pass 1 IDiag 1: E= -106.946392008235 Delta-E= -0.000000115558 Rises=F Damp=F DIIS: error= 7.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -106.946392008235 IErMin= 6 ErrMin= 7.11D-06 ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01 Coeff: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=2.21D-05 DE=-1.16D-07 OVMax= 5.19D-05 Cycle 7 Pass 1 IDiag 1: E= -106.946392011489 Delta-E= -0.000000003254 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -106.946392011489 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00 Coeff-Com: 0.117D+01 Coeff: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00 Coeff: 0.117D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.99D-06 DE=-3.25D-09 OVMax= 6.52D-06 Cycle 8 Pass 1 IDiag 1: E= -106.946392011543 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -106.946392011543 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01 Coeff-Com: -0.424D+00 0.137D+01 Coeff: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01 Coeff: -0.424D+00 0.137D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=5.08D-07 DE=-5.41D-11 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 1: E= -106.946392011545 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -106.946392011545 IErMin= 9 ErrMin= 3.58D-08 ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 6.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02 Coeff-Com: 0.666D-01-0.453D+00 0.139D+01 Coeff: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02 Coeff: 0.666D-01-0.453D+00 0.139D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.93D-07 DE=-2.02D-12 OVMax= 2.79D-07 Cycle 10 Pass 1 IDiag 1: E= -106.946392011545 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.00D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -106.946392011545 IErMin=10 ErrMin= 2.00D-09 ErrMax= 2.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-16 BMatP= 3.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04 Coeff-Com: -0.280D-02 0.422D-01-0.204D+00 0.116D+01 Coeff: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04 Coeff: -0.280D-02 0.422D-01-0.204D+00 0.116D+01 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=1.64D-09 MaxDP=2.02D-08 DE=-7.11D-14 OVMax= 2.05D-08 SCF Done: E(ROHF) = -106.946392012 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.069101595534D+02 PE=-2.763748409931D+02 EE= 5.338051481750D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 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: 2 32 NBasis= 32 NAE= 6 NBE= 6 NFC= 1 NFV= 0 NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26 Singles contribution to E2= -0.3782640600D-17 Leave Link 801 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33366111 LASXX= 17016 LTotXX= 17016 LenRXX= 17016 LTotAB= 19855 MaxLAS= 92225 LenRXY= 92225 NonZer= 99200 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 830137 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33366111 LASXX= 17016 LTotXX= 17016 LenRXX= 92225 LTotAB= 13908 MaxLAS= 92225 LenRXY= 13908 NonZer= 99200 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 827029 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.6478454370D-02 E2= -0.2871429462D-01 alpha-beta T2 = 0.3524069303D-01 E2= -0.1785304073D+00 beta-beta T2 = 0.6478454370D-02 E2= -0.2871429462D-01 ANorm= 0.1023815219D+01 E2 = -0.2359589965D+00 EUMP2 = -0.10718235100807D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10694639201D+03 E(PMP2)= -0.10718235101D+03 Leave Link 804 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=963130. 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= 528 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= -0.26490260D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6336998D-02 conv= 1.00D-05. RLE energy= -0.2355315909 E3= 0.69308384D-03 EROMP3= -0.10718165792D+03 E4(SDQ)= -0.65028784D-02 ROMP4(SDQ)= -0.10718816080D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23553082 E(Corr)= -107.18192283 NORM(A)= 0.10237173D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.8329612D-01 conv= 1.00D-05. RLE energy= -0.2354130329 DE(Corr)= -0.23446481 E(CORR)= -107.18085683 Delta= 1.07D-03 NORM(A)= 0.10234141D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5319473D-01 conv= 1.00D-05. RLE energy= -0.2370517325 DE(Corr)= -0.23527257 E(CORR)= -107.18166458 Delta=-8.08D-04 NORM(A)= 0.10238244D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2450631D-01 conv= 1.00D-05. RLE energy= -0.2585899093 DE(Corr)= -0.23638816 E(CORR)= -107.18278017 Delta=-1.12D-03 NORM(A)= 0.11277216D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.0392251D+00 conv= 1.00D-05. RLE energy= -0.2394711977 DE(Corr)= -0.27617622 E(CORR)= -107.22256823 Delta=-3.98D-02 NORM(A)= 0.10252788D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.0700559D-02 conv= 1.00D-05. RLE energy= -0.2410368783 DE(Corr)= -0.23855834 E(CORR)= -107.18495036 Delta= 3.76D-02 NORM(A)= 0.10270772D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2471112D-02 conv= 1.00D-05. RLE energy= -0.2407029563 DE(Corr)= -0.24064298 E(CORR)= -107.18703499 Delta=-2.08D-03 NORM(A)= 0.10272594D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.7186602D-03 conv= 1.00D-05. RLE energy= -0.2407607419 DE(Corr)= -0.24086253 E(CORR)= -107.18725454 Delta=-2.20D-04 NORM(A)= 0.10272745D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.4399292D-03 conv= 1.00D-05. RLE energy= -0.2407993123 DE(Corr)= -0.24082851 E(CORR)= -107.18722052 Delta= 3.40D-05 NORM(A)= 0.10272540D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2035376D-04 conv= 1.00D-05. RLE energy= -0.2408003995 DE(Corr)= -0.24080089 E(CORR)= -107.18719290 Delta= 2.76D-05 NORM(A)= 0.10272622D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.8289819D-05 conv= 1.00D-05. RLE energy= -0.2408006091 DE(Corr)= -0.24080104 E(CORR)= -107.18719305 Delta=-1.51D-07 NORM(A)= 0.10272614D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.4342389D-05 conv= 1.00D-05. RLE energy= -0.2408005441 DE(Corr)= -0.24080065 E(CORR)= -107.18719267 Delta= 3.88D-07 NORM(A)= 0.10272613D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.6766131D-05 conv= 1.00D-05. RLE energy= -0.2408005552 DE(Corr)= -0.24080060 E(CORR)= -107.18719261 Delta= 5.81D-08 NORM(A)= 0.10272609D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 9.1497415D-06 conv= 1.00D-05. RLE energy= -0.2408005446 DE(Corr)= -0.24080056 E(CORR)= -107.18719257 Delta= 3.86D-08 NORM(A)= 0.10272608D+01 CI/CC converged in 14 iterations to DelEn= 3.86D-08 Conv= 1.00D-07 ErrA1= 9.15D-06 Conv= 1.00D-05 Largest amplitude= 4.25D-02 Time for triples= 8.35 seconds. T4(CCSD)= -0.36837248D-02 T5(CCSD)= 0.93007290D-03 CCSD(T)= -0.10718994622D+03 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 11.4 (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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.00412 0.04966 0.04966 0.08650 0.14168 Alpha virt. eigenvalues -- 0.19218 0.19218 0.29154 0.36552 0.36552 Alpha virt. eigenvalues -- 0.43834 0.43834 0.53668 1.66357 1.79423 Alpha virt. eigenvalues -- 1.79423 2.60246 3.95537 4.15895 4.15895 Alpha virt. eigenvalues -- 4.16174 4.16174 4.33268 5.60565 5.60565 Alpha virt. eigenvalues -- 5.67744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472 1 1 Li 1S -0.00009 0.99622 -0.06890 0.10151 0.00000 2 2S 0.00112 0.01046 0.03010 -0.09000 0.00000 3 3S -0.00031 -0.00449 0.00155 0.05331 0.00000 4 4S 0.00031 0.00120 -0.00345 0.01269 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.13130 7 5PZ 0.00129 -0.00630 0.03986 -0.07084 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00862 10 6PZ -0.00032 0.00282 -0.00423 0.05692 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00134 13 7PZ -0.00001 -0.00353 0.00281 -0.00815 0.00000 14 8D 0 0.00069 -0.00091 0.01168 0.02827 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 0.06643 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 F 1S 0.99711 -0.00595 -0.23057 -0.01476 0.00000 20 2S 0.01486 0.01165 0.48278 0.04752 0.00000 21 3S -0.00406 0.01290 0.56554 0.02938 0.00000 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.62726 24 4PZ -0.00040 -0.01023 -0.02397 0.63219 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00000 0.00000 0.00000 0.00000 0.46225 27 5PZ 0.00047 -0.00319 -0.02740 0.50154 0.00000 28 6D 0 0.00002 0.00107 0.00374 -0.00944 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O V V V V Eigenvalues -- -0.46472 -0.00412 0.04966 0.04966 0.08650 1 1 Li 1S 0.00000 -0.08238 0.00000 0.00000 -0.06074 2 2S 0.00000 -0.12105 0.00000 0.00000 -0.07168 3 3S 0.00000 0.95291 0.00000 0.00000 0.52678 4 4S 0.00000 -0.05705 0.00000 0.00000 -0.03571 5 5PX 0.13130 0.00000 -0.02748 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.02748 0.00000 7 5PZ 0.00000 -0.19064 0.00000 0.00000 -0.41386 8 6PX -0.00862 0.00000 1.01093 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 1.01093 0.00000 10 6PZ 0.00000 -0.40653 0.00000 0.00000 1.07762 11 7PX 0.00134 0.00000 0.00324 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00324 0.00000 13 7PZ 0.00000 -0.00065 0.00000 0.00000 0.00703 14 8D 0 0.00000 0.02562 0.00000 0.00000 -0.15683 15 8D+1 0.06643 0.00000 -0.10137 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.10137 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 F 1S 0.00000 0.00562 0.00000 0.00000 0.01806 20 2S 0.00000 -0.01312 0.00000 0.00000 -0.06149 21 3S 0.00000 -0.02114 0.00000 0.00000 -0.00228 22 4PX 0.62726 0.00000 -0.07111 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 -0.07111 0.00000 24 4PZ 0.00000 0.02032 0.00000 0.00000 -0.01305 25 5PX 0.46225 0.00000 -0.05390 0.00000 0.00000 26 5PY 0.00000 0.00000 0.00000 -0.05390 0.00000 27 5PZ 0.00000 0.01569 0.00000 0.00000 -0.09477 28 6D 0 0.00000 -0.00110 0.00000 0.00000 0.00002 29 6D+1 -0.00818 0.00000 0.00012 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 0.00012 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.14168 0.19218 0.19218 0.29154 0.36552 1 1 Li 1S -0.11295 0.00000 0.00000 -0.05372 0.00000 2 2S 1.66948 0.00000 0.00000 1.01358 0.00000 3 3S -1.52369 0.00000 0.00000 -0.68109 0.00000 4 4S 0.15464 0.00000 0.00000 0.09023 0.00000 5 5PX 0.00000 1.23897 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 1.23897 0.00000 0.00000 7 5PZ -0.62129 0.00000 0.00000 0.83262 0.00000 8 6PX 0.00000 -0.78362 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.78362 0.00000 0.00000 10 6PZ 0.30119 0.00000 0.00000 -0.50854 0.00000 11 7PX 0.00000 -0.00542 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.00542 0.00000 0.00000 13 7PZ 0.00169 0.00000 0.00000 -0.00783 0.00000 14 8D 0 0.14343 0.00000 0.00000 -0.61707 0.00000 15 8D+1 0.00000 -0.26763 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.26763 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 0.99976 19 2 F 1S -0.00372 0.00000 0.00000 0.02849 0.00000 20 2S 0.01706 0.00000 0.00000 -0.06294 0.00000 21 3S -0.02847 0.00000 0.00000 -0.10625 0.00000 22 4PX 0.00000 -0.09804 0.00000 0.00000 0.00000 23 4PY 0.00000 0.00000 -0.09804 0.00000 0.00000 24 4PZ 0.02159 0.00000 0.00000 0.13778 0.00000 25 5PX 0.00000 -0.08650 0.00000 0.00000 0.00000 26 5PY 0.00000 0.00000 -0.08650 0.00000 0.00000 27 5PZ 0.05621 0.00000 0.00000 0.23364 0.00000 28 6D 0 -0.00023 0.00000 0.00000 -0.00351 0.00000 29 6D+1 0.00000 -0.00405 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 -0.00405 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631 16 17 18 19 20 V V V V V Eigenvalues -- 0.36552 0.43834 0.43834 0.53668 1.66357 1 1 Li 1S 0.00000 0.00000 0.00000 -0.00922 0.19319 2 2S 0.00000 0.00000 0.00000 1.02375 0.35054 3 3S 0.00000 0.00000 0.00000 -0.36313 -0.25881 4 4S 0.00000 0.00000 0.00000 0.06938 -0.00958 5 5PX 0.00000 0.45969 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.45969 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 1.30627 0.15998 8 6PX 0.00000 -0.14147 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.14147 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 -0.40015 -0.15966 11 7PX 0.00000 -0.00217 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.00217 0.00000 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0.00000 0.00486 28 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00006 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00017 14 8D 0 0.00000 0.00000 0.00000 0.00187 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00883 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 F 1S 0.00000 0.00000 0.00000 -0.00033 0.00000 20 2S 0.00000 0.00000 0.00000 0.00471 0.00000 21 3S 0.00000 0.00000 0.00007 0.00744 0.00000 22 4PX 0.00000 0.00000 0.00000 0.00000 0.01105 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00002 0.00002 0.00000 25 5PX 0.00002 0.00000 0.00000 0.00000 0.03087 26 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00065 0.00326 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00883 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 F 1S 0.00000 0.00000 0.00000 2.09528 20 2S 0.00000 0.00000 0.00000 -0.04501 0.47139 21 3S 0.00000 0.00000 0.00000 -0.04994 0.43347 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.01105 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.03087 0.00000 0.00000 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00004 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.64176 22 4PX 0.00000 0.78690 23 4PY 0.00000 0.00000 0.78690 24 4PZ 0.00000 0.00000 0.00000 0.80069 25 5PX 0.00000 0.28435 0.00000 0.00000 0.42734 26 5PY 0.00000 0.00000 0.28435 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.31162 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5PY 0.42734 27 5PZ 0.00000 0.50460 28 6D 0 0.00000 0.00000 0.00021 29 6D+1 0.00000 0.00000 0.00000 0.00013 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00013 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 6D+2 0.00000 32 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99703 0.99851 0.99851 0.00000 2 2S 0.04606 0.02303 0.02303 0.00000 3 3S -0.00504 -0.00252 -0.00252 0.00000 4 4S 0.00146 0.00073 0.00073 0.00000 5 5PX 0.08060 0.04030 0.04030 0.00000 6 5PY 0.08060 0.04030 0.04030 0.00000 7 5PZ 0.05045 0.02523 0.02523 0.00000 8 6PX -0.00263 -0.00132 -0.00132 0.00000 9 6PY -0.00263 -0.00132 -0.00132 0.00000 10 6PZ 0.00691 0.00345 0.00345 0.00000 11 7PX 0.00007 0.00003 0.00003 0.00000 12 7PY 0.00007 0.00003 0.00003 0.00000 13 7PZ 0.00107 0.00054 0.00054 0.00000 14 8D 0 0.01698 0.00849 0.00849 0.00000 15 8D+1 0.05078 0.02539 0.02539 0.00000 16 8D-1 0.05078 0.02539 0.02539 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 2 F 1S 1.99899 0.99949 0.99949 0.00000 20 2S 0.87749 0.43875 0.43875 0.00000 21 3S 1.06231 0.53116 0.53116 0.00000 22 4PX 1.09201 0.54600 0.54600 0.00000 23 4PY 1.09201 0.54600 0.54600 0.00000 24 4PZ 1.11992 0.55996 0.55996 0.00000 25 5PX 0.77894 0.38947 0.38947 0.00000 26 5PY 0.77894 0.38947 0.38947 0.00000 27 5PZ 0.82615 0.41307 0.41307 0.00000 28 6D 0 0.00022 0.00011 0.00011 0.00000 29 6D+1 0.00023 0.00012 0.00012 0.00000 30 6D-1 0.00023 0.00012 0.00012 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.125463 0.247093 2 F 0.247093 9.380351 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 0.627444 0.000000 2 F -0.627444 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 0.627444 0.000000 2 F -0.627444 0.000000 Electronic spatial extent (au): = 30.6409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.4620 Tot= 6.4620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1108 YY= -7.1108 ZZ= -0.5697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1804 YY= -2.1804 ZZ= 4.3607 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.0607 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3255 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3255 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.9424 YYYY= -6.9424 ZZZZ= -6.7808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3141 XXZZ= -3.6185 YYZZ= -3.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.763748410037D+02 KE= 1.069101595534D+02 Symmetry A1 KE= 9.549407758202D+01 Symmetry A2 KE= 7.360747384959D-53 Symmetry B1 KE= 5.708040985674D+00 Symmetry B2 KE= 5.708040985674D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.114094 37.250292 2 O -2.445316 3.593839 3 O -1.373151 3.894848 4 O -0.489834 3.008060 5 O -0.464715 2.854020 6 O -0.464715 2.854020 7 V -0.004123 0.095724 8 V 0.049660 0.101500 9 V 0.049660 0.101500 10 V 0.086500 0.128625 11 V 0.141683 0.349515 12 V 0.192175 0.406085 13 V 0.192175 0.406085 14 V 0.291538 0.598650 15 V 0.365522 0.433923 16 V 0.365522 0.433923 17 V 0.438343 0.759025 18 V 0.438343 0.759025 19 V 0.536681 1.013275 20 V 1.663568 4.882915 21 V 1.794235 4.825516 22 V 1.794235 4.825516 23 V 2.602463 5.836602 24 V 3.955373 7.556073 25 V 4.158954 5.761298 26 V 4.158954 5.761298 27 V 4.161738 5.745859 28 V 4.161738 5.745859 29 V 4.332679 8.090381 30 V 5.605652 8.200543 31 V 5.605652 8.200543 32 V 5.677443 8.280499 Total kinetic energy from orbitals= 1.069101595534D+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 Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565 \\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.946392\MP2=-107.182351\M P3=-107.1816579\PUHF=-106.946392\PMP2-0=-107.182351\MP4SDQ=-107.188160 8\CCSD=-107.1871926\CCSD(T)=-107.1899462\RMSD=1.636e-09\PG=C*V [C*(Li1 F1)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:27:55 2019.