Entering Gaussian System, Link 0=g09 Input=HF.inp Output=HF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128318.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128319. 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 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F H 1 R Variables: R 0.91946 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= 19 1 AtmWgt= 18.9984033 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.6288670 2.7928460 AtZNuc= 9.0000000 1.0000000 Leave Link 101 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.919458 --------------------------------------------------------------------- Stoichiometry FH Framework group C*V[C*(HF)] 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 9 0 0.000000 0.000000 0.091946 2 1 0 0.000000 0.000000 -0.827512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 Leave Link 202 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 41 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 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 F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 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 F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.173752367841 0.9158000000D-01 0.1000000000D+01 Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.173752367841 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.173752367841 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.173752367841 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.173752367841 0.7361000000D-01 0.1000000000D+01 Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.173752367841 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.173752367841 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.173752367841 0.2920000000D+00 0.1000000000D+01 Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.173752367841 0.1917000000D+01 0.1000000000D+01 Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.173752367841 0.7240000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.563771310569 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.563771310569 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.563771310569 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.563771310569 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.563771310569 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.563771310569 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.563771310569 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.563771310569 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.563771310569 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 5.1797855257 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 07:35:00 2019, MaxMem= 13421772800 cpu: 1.1 (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= 69 RedAO= T EigKep= 7.27D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-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= -100.058801092615 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.5 (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=4925458. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -100.029878129952 DIIS: error= 3.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -100.029878129952 IErMin= 1 ErrMin= 3.96D-02 ErrMax= 3.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01 IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.648 Goal= None Shift= 0.000 GapD= 0.648 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.52D-03 MaxDP=3.00D-02 OVMax= 6.72D-02 Cycle 2 Pass 1 IDiag 1: E= -100.051667941174 Delta-E= -0.021789811222 Rises=F Damp=F DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -100.051667941174 IErMin= 2 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 1.27D-01 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.210D+00 0.790D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.171D+00 0.829D+00 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=9.78D-04 MaxDP=2.07D-02 DE=-2.18D-02 OVMax= 3.16D-02 Cycle 3 Pass 1 IDiag 1: E= -100.059708581494 Delta-E= -0.008040640320 Rises=F Damp=F DIIS: error= 6.58D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -100.059708581494 IErMin= 3 ErrMin= 6.58D-03 ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 1.92D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.58D-02 Coeff-Com: -0.251D-01 0.248D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.235D-01 0.232D+00 0.792D+00 Gap= 0.679 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=5.46D-03 DE=-8.04D-03 OVMax= 1.06D-02 Cycle 4 Pass 1 IDiag 1: E= -100.060941505021 Delta-E= -0.001232923528 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -100.060941505021 IErMin= 4 ErrMin= 4.01D-04 ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 2.56D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.503D-02-0.773D-01-0.188D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.501D-02-0.770D-01-0.187D+00 0.126D+01 Gap= 0.680 Goal= None Shift= 0.000 RMSDP=4.55D-05 MaxDP=8.86D-04 DE=-1.23D-03 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: E= -100.060954887785 Delta-E= -0.000013382763 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -100.060954887785 IErMin= 5 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 9.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.793D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.792D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.27D-04 DE=-1.34D-05 OVMax= 5.42D-04 Cycle 6 Pass 1 IDiag 1: E= -100.060955834283 Delta-E= -0.000000946499 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -100.060955834283 IErMin= 6 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01 Coeff: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=5.55D-05 DE=-9.46D-07 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -100.060955867084 Delta-E= -0.000000032801 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -100.060955867084 IErMin= 7 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01 Coeff-Com: 0.111D+01 Coeff: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01 Coeff: 0.111D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.54D-06 DE=-3.28D-08 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: E= -100.060955867392 Delta-E= -0.000000000308 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -100.060955867392 IErMin= 8 ErrMin= 3.08D-07 ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01 Coeff-Com: -0.304D+00 0.129D+01 Coeff: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01 Coeff: -0.304D+00 0.129D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=8.25D-07 DE=-3.08D-10 OVMax= 1.89D-06 Cycle 9 Pass 1 IDiag 1: E= -100.060955867401 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -100.060955867401 IErMin= 9 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 5.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03 Coeff-Com: 0.339D-01-0.194D+00 0.116D+01 Coeff: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03 Coeff: 0.339D-01-0.194D+00 0.116D+01 Gap= 0.681 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=9.07D-08 DE=-8.78D-12 OVMax= 1.70D-07 SCF Done: E(ROHF) = -100.060955867 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.996640989123D+01 PE=-2.505084265399D+02 EE= 4.530127525551D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 13.1 (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= 2.53D-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 9.78D-05 Largest core mixing into a valence orbital is 1.66D-05 Largest valence mixing into a core orbital is 9.78D-05 Largest core mixing into a valence orbital is 1.66D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.18685387D+02 **** Warning!!: The largest beta MO coefficient is 0.18685387D+02 Singles contribution to E2= -0.2106737367D-15 Leave Link 801 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 7.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421463052 LASXX= 152996 LTotXX= 152996 LenRXX= 152996 LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 NonZer= 931872 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3000356 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 13421463052 LASXX= 152996 LTotXX= 152996 LenRXX= 881280 LTotAB= 143444 MaxLAS= 881280 LenRXY= 143444 NonZer= 931872 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2990804 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.6945243695D-02 E2= -0.3562580093D-01 alpha-beta T2 = 0.3813422419D-01 E2= -0.2086769780D+00 beta-beta T2 = 0.6945243695D-02 E2= -0.3562580093D-01 ANorm= 0.1025682559D+01 E2 = -0.2799285799D+00 EUMP2 = -0.10034088444729D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10006095587D+03 E(PMP2)= -0.10034088445D+03 Leave Link 804 at Fri Apr 5 07:35:03 2019, MaxMem= 13421772800 cpu: 17.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=4865973. 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= 2415 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)= 0.18747991D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1488396D-02 conv= 1.00D-05. RLE energy= -0.2769034053 E3= 0.11834256D-02 EROMP3= -0.10033970102D+03 E4(SDQ)= -0.31066250D-02 ROMP4(SDQ)= -0.10034280765D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27687036 E(Corr)= -100.33782622 NORM(A)= 0.10249824D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5158396D-01 conv= 1.00D-05. RLE energy= -0.2766720051 DE(Corr)= -0.27556145 E(CORR)= -100.33651731 Delta= 1.31D-03 NORM(A)= 0.10247960D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2377729D-01 conv= 1.00D-05. RLE energy= -0.2787727291 DE(Corr)= -0.27648664 E(CORR)= -100.33744251 Delta=-9.25D-04 NORM(A)= 0.10253904D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.9435909D-02 conv= 1.00D-05. RLE energy= -0.2823391296 DE(Corr)= -0.27815836 E(CORR)= -100.33911422 Delta=-1.67D-03 NORM(A)= 0.10278295D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.0512437D-02 conv= 1.00D-05. RLE energy= -0.2810676608 DE(Corr)= -0.28286851 E(CORR)= -100.34382438 Delta=-4.71D-03 NORM(A)= 0.10267679D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2096543D-03 conv= 1.00D-05. RLE energy= -0.2810873089 DE(Corr)= -0.28101611 E(CORR)= -100.34197198 Delta= 1.85D-03 NORM(A)= 0.10268105D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0863387D-04 conv= 1.00D-05. RLE energy= -0.2810872474 DE(Corr)= -0.28108787 E(CORR)= -100.34204374 Delta=-7.18D-05 NORM(A)= 0.10268123D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.4958357D-05 conv= 1.00D-05. RLE energy= -0.2810875276 DE(Corr)= -0.28108778 E(CORR)= -100.34204365 Delta= 8.46D-08 NORM(A)= 0.10268127D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2670407D-05 conv= 1.00D-05. RLE energy= -0.2810874551 DE(Corr)= -0.28108733 E(CORR)= -100.34204319 Delta= 4.58D-07 NORM(A)= 0.10268129D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.6557661D-06 conv= 1.00D-05. RLE energy= -0.2810873591 DE(Corr)= -0.28108747 E(CORR)= -100.34204334 Delta=-1.47D-07 NORM(A)= 0.10268129D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.1956915D-06 conv= 1.00D-05. RLE energy= -0.2810874087 DE(Corr)= -0.28108740 E(CORR)= -100.34204327 Delta= 7.09D-08 NORM(A)= 0.10268129D+01 CI/CC converged in 11 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.20D-06 Conv= 1.00D-05 Largest amplitude= 3.27D-02 Time for triples= 3592.85 seconds. T4(CCSD)= -0.79446548D-02 T5(CCSD)= 0.41374240D-03 CCSD(T)= -0.10034957418D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 07:37:49 2019, MaxMem= 13421772800 cpu: 3842.4 (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) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029 Alpha virt. eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796 Alpha virt. eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009 Alpha virt. eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895 Alpha virt. eigenvalues -- 1.04191 1.04191 1.06953 1.08553 1.08553 Alpha virt. eigenvalues -- 1.14526 1.14526 1.14908 1.66748 1.66748 Alpha virt. eigenvalues -- 1.98308 2.39037 2.73156 2.80809 2.80809 Alpha virt. eigenvalues -- 2.90409 2.90409 2.93436 2.93436 3.15914 Alpha virt. eigenvalues -- 3.15914 3.16136 3.62417 3.62417 4.08877 Alpha virt. eigenvalues -- 4.16343 4.16343 4.30252 4.30252 4.76827 Alpha virt. eigenvalues -- 4.76827 5.06303 5.65286 6.07161 6.07161 Alpha virt. eigenvalues -- 7.53892 8.82968 8.82968 8.91885 8.91885 Alpha virt. eigenvalues -- 9.23706 9.23706 9.34319 9.35890 9.35890 Alpha virt. eigenvalues -- 9.54877 9.54877 9.88007 14.60028 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues 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0.00000 53 5PZ -0.00064 -0.00304 0.00000 0.00000 -0.04142 54 6PX 0.00000 0.00000 0.00000 -0.01523 0.00000 55 6PY 0.00000 0.00000 -0.01523 0.00000 0.00000 56 6PZ -0.14509 -0.45776 0.00000 0.00000 -0.33643 57 7PX 0.00000 0.00000 0.00000 -0.27808 0.00000 58 7PY 0.00000 0.00000 -0.27808 0.00000 0.00000 59 7PZ -0.25374 -2.70502 0.00000 0.00000 -0.44686 60 8D 0 -0.00898 -0.02049 0.00000 0.00000 -0.02826 61 8D+1 0.00000 0.00000 0.00000 0.00736 0.00000 62 8D-1 0.00000 0.00000 0.00736 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.01885 -0.25233 0.00000 0.00000 -0.01817 66 9D+1 0.00000 0.00000 0.00000 -0.05970 0.00000 67 9D-1 0.00000 0.00000 -0.05970 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009 1 1 F 1S 0.00000 0.00000 0.03863 0.03052 -0.03153 2 2S 0.00000 0.00000 -0.11084 -0.00288 0.11982 3 3S 0.00000 0.00000 -0.05273 0.00113 0.02023 4 4S 0.00000 0.00000 0.44959 -2.90014 0.37950 5 5S 0.00000 0.00000 4.75333 -14.96446 -8.24770 6 6PX 0.00000 -0.03956 0.00000 0.00000 0.00000 7 6PY -0.03956 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.01983 0.15673 -0.07059 9 7PX 0.00000 -0.00079 0.00000 0.00000 0.00000 10 7PY -0.00079 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.04742 0.33290 -0.15990 12 8PX 0.00000 -0.73219 0.00000 0.00000 0.00000 13 8PY -0.73219 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -1.74843 1.79988 -0.47057 15 9PX 0.00000 -1.67866 0.00000 0.00000 0.00000 16 9PY -1.67866 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -1.89459 2.71814 2.55547 18 10D 0 0.00000 0.00000 -0.00201 0.00749 -0.02069 19 10D+1 0.00000 0.00077 0.00000 0.00000 0.00000 20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 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0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00006 62 8D-1 0.00000 0.00006 63 8D+2 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00025 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 66 9D+1 0.00000 67 9D-1 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.96263 0.98131 0.98131 0.00000 2 2S 1.05100 0.52550 0.52550 0.00000 3 3S 0.26240 0.13120 0.13120 0.00000 4 4S 0.66775 0.33387 0.33387 0.00000 5 5S 0.04170 0.02085 0.02085 0.00000 6 6PX 0.55784 0.27892 0.27892 0.00000 7 6PY 0.55784 0.27892 0.27892 0.00000 8 6PZ 0.42487 0.21243 0.21243 0.00000 9 7PX 0.87795 0.43897 0.43897 0.00000 10 7PY 0.87795 0.43897 0.43897 0.00000 11 7PZ 0.70945 0.35472 0.35472 0.00000 12 8PX 0.50682 0.25341 0.25341 0.00000 13 8PY 0.50682 0.25341 0.25341 0.00000 14 8PZ 0.30920 0.15460 0.15460 0.00000 15 9PX 0.02134 0.01067 0.01067 0.00000 16 9PY 0.02134 0.01067 0.01067 0.00000 17 9PZ 0.00868 0.00434 0.00434 0.00000 18 10D 0 0.00083 0.00042 0.00042 0.00000 19 10D+1 0.00011 0.00006 0.00006 0.00000 20 10D-1 0.00011 0.00006 0.00006 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00600 0.00300 0.00300 0.00000 24 11D+1 0.00079 0.00039 0.00039 0.00000 25 11D-1 0.00079 0.00039 0.00039 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00008 -0.00004 -0.00004 0.00000 29 12D+1 0.00071 0.00035 0.00035 0.00000 30 12D-1 0.00071 0.00035 0.00035 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00032 0.00016 0.00016 0.00000 34 13F+1 0.00004 0.00002 0.00002 0.00000 35 13F-1 0.00004 0.00002 0.00002 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00041 0.00021 0.00021 0.00000 41 14F+1 0.00008 0.00004 0.00004 0.00000 42 14F-1 0.00008 0.00004 0.00004 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.23432 0.11716 0.11716 0.00000 48 2S 0.31333 0.15666 0.15666 0.00000 49 3S 0.00530 0.00265 0.00265 0.00000 50 4S -0.00020 -0.00010 -0.00010 0.00000 51 5PX 0.00523 0.00262 0.00262 0.00000 52 5PY 0.00523 0.00262 0.00262 0.00000 53 5PZ 0.01507 0.00753 0.00753 0.00000 54 6PX 0.01877 0.00939 0.00939 0.00000 55 6PY 0.01877 0.00939 0.00939 0.00000 56 6PZ 0.00035 0.00017 0.00017 0.00000 57 7PX 0.00585 0.00293 0.00293 0.00000 58 7PY 0.00585 0.00293 0.00293 0.00000 59 7PZ -0.00961 -0.00481 -0.00481 0.00000 60 8D 0 0.00232 0.00116 0.00116 0.00000 61 8D+1 0.00351 0.00176 0.00176 0.00000 62 8D-1 0.00351 0.00176 0.00176 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00603 -0.00302 -0.00302 0.00000 66 9D+1 0.00097 0.00048 0.00048 0.00000 67 9D-1 0.00097 0.00048 0.00048 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.201691 0.174796 2 H 0.174796 0.448718 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F -0.376487 0.000000 2 H 0.376487 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 0.000000 Electronic spatial extent (au): = 13.8173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9302 Tot= 1.9302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6995 YY= -5.6995 ZZ= -3.5312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7228 YY= -0.7228 ZZ= 1.4455 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9678 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1423 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1423 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.7845 YYYY= -3.7845 ZZZZ= -3.2144 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2615 XXZZ= -1.4262 YYZZ= -1.4262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.179785525706D+00 E-N=-2.505084262372D+02 KE= 9.996640989123D+01 Symmetry A1 KE= 8.743795477564D+01 Symmetry A2 KE=-2.179927013999D-52 Symmetry B1 KE= 6.264227557795D+00 Symmetry B2 KE= 6.264227557795D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.299478 37.237938 2 O -1.601947 3.758564 3 O -0.767725 2.722475 4 O -0.650291 3.132114 5 O -0.650291 3.132114 6 V 0.030495 0.110970 7 V 0.138765 0.349326 8 V 0.201289 0.366913 9 V 0.201289 0.366913 10 V 0.207957 0.436173 11 V 0.285453 0.337077 12 V 0.285453 0.337077 13 V 0.310629 0.460528 14 V 0.427107 1.077427 15 V 0.710089 1.279205 16 V 0.759869 0.840127 17 V 0.759869 0.840127 18 V 0.826671 0.947605 19 V 0.826671 0.947605 20 V 0.948948 1.230802 21 V 1.041906 1.159447 22 V 1.041906 1.159447 23 V 1.069528 1.693237 24 V 1.085527 1.149895 25 V 1.085527 1.149895 26 V 1.145256 2.551328 27 V 1.145256 2.551328 28 V 1.149080 2.065952 29 V 1.667476 1.826341 30 V 1.667476 1.826341 31 V 1.983078 3.405103 32 V 2.390373 3.633844 33 V 2.731557 4.285924 34 V 2.808093 3.478860 35 V 2.808093 3.478860 36 V 2.904093 3.713677 37 V 2.904093 3.713677 38 V 2.934358 3.089717 39 V 2.934358 3.089717 40 V 3.159140 3.477046 41 V 3.159140 3.477046 42 V 3.161362 4.019788 43 V 3.624166 3.891242 44 V 3.624166 3.891242 45 V 4.088774 4.866962 46 V 4.163430 4.497324 47 V 4.163430 4.497324 48 V 4.302515 4.829933 49 V 4.302515 4.829933 50 V 4.768273 8.739785 51 V 4.768273 8.739785 52 V 5.063032 8.556582 53 V 5.652861 7.098535 54 V 6.071611 9.638570 55 V 6.071611 9.638570 56 V 7.538917 12.499894 57 V 8.829679 10.147541 58 V 8.829679 10.147541 59 V 8.918853 10.338325 60 V 8.918853 10.338325 61 V 9.237061 10.866713 62 V 9.237061 10.866713 63 V 9.343187 13.166119 64 V 9.358903 12.817548 65 V 9.358903 12.817548 66 V 9.548767 12.854590 67 V 9.548767 12.854590 68 V 9.880069 13.857735 69 V 14.600284 39.254013 Total kinetic energy from orbitals= 9.996640989123D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 H(1) 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 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) 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 07:37:50 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1H1\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579 3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.0609559\MP2=-100.340884 4\MP3=-100.339701\PUHF=-100.0609559\PMP2-0=-100.3408844\MP4SDQ=-100.34 28076\CCSD=-100.3420433\CCSD(T)=-100.3495742\RMSD=4.695e-09\PG=C*V [C* (H1F1)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 1 hours 5 minutes 5.2 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 07:37:50 2019.