Entering Gaussian System, Link 0=g09 Input=F2_vtz.inp Output=F2_vtz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-41928.inp" -scrdir="/mnt/beegfs/tmpdir/42318/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41929. 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 1-Apr-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Apr 1 16:19:08 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 FF Variables: FF 1.38793 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 19 AtmWgt= 18.9984033 18.9984033 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.6288670 2.6288670 AtZNuc= 9.0000000 9.0000000 Leave Link 101 at Mon Apr 1 16:19:08 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 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.387925 --------------------------------------------------------------------- Stoichiometry F2 Framework group D*H[C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.693963 2 9 0 0.000000 0.000000 -0.693963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 Leave Link 202 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 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 1.311399203773 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 1.311399203773 0.2257000000D+01 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 0.3041000000D+00 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773 0.9132000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 0.2672000000D+00 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 0.3107000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 0.8550000000D+00 0.1000000000D+01 Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.311399203773 0.1917000000D+01 0.1000000000D+01 Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.311399203773 0.1950000000D+05 0.5190024441D-03 0.2923000000D+04 0.4015781354D-02 0.6645000000D+03 0.2067746110D-01 0.1875000000D+03 0.8086901703D-01 0.6062000000D+02 0.2358075463D+00 0.2142000000D+02 0.4425823060D+00 0.7950000000D+01 0.3569628672D+00 Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.311399203773 0.6645000000D+03 -0.3735980873D-04 0.1875000000D+03 -0.1277472297D-02 0.6062000000D+02 -0.1082201399D-01 0.2142000000D+02 -0.7004820894D-01 0.7950000000D+01 -0.1697466078D+00 0.8815000000D+00 0.1073026608D+01 Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.311399203773 0.2257000000D+01 0.1000000000D+01 Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.311399203773 0.3041000000D+00 0.1000000000D+01 Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.311399203773 0.4388000000D+02 0.4190462069D-01 0.9926000000D+01 0.2626978417D+00 0.2930000000D+01 0.7977593735D+00 Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.311399203773 0.9132000000D+00 0.1000000000D+01 Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.311399203773 0.2672000000D+00 0.1000000000D+01 Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.311399203773 0.3107000000D+01 0.1000000000D+01 Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.311399203773 0.8550000000D+00 0.1000000000D+01 Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.311399203773 0.1917000000D+01 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 30.8830445249 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T EigKep= 2.22D-02 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Leave Link 302 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -198.711999346919 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Apr 1 16:19:09 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=3679175. IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 LenX= 33078773 LenY= 33073432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -198.720601225567 DIIS: error= 8.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -198.720601225567 IErMin= 1 ErrMin= 8.55D-02 ErrMax= 8.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01 IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.762 Goal= None Shift= 0.000 GapD= 0.762 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.80D-03 MaxDP=2.44D-02 OVMax= 3.66D-02 Cycle 2 Pass 1 IDiag 1: E= -198.753956779187 Delta-E= -0.033355553620 Rises=F Damp=F DIIS: error= 7.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -198.753956779187 IErMin= 2 ErrMin= 7.64D-03 ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.84D-01 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02 Coeff-Com: -0.388D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.358D-01 0.104D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=2.35D-03 DE=-3.34D-02 OVMax= 9.02D-03 Cycle 3 Pass 1 IDiag 1: E= -198.754805726795 Delta-E= -0.000848947608 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -198.754805726795 IErMin= 3 ErrMin= 1.85D-03 ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 Coeff-Com: -0.169D-01 0.187D+00 0.830D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.166D-01 0.184D+00 0.833D+00 Gap= 0.772 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=1.02D-03 DE=-8.49D-04 OVMax= 1.59D-03 Cycle 4 Pass 1 IDiag 1: E= -198.754870939223 Delta-E= -0.000065212429 Rises=F Damp=F DIIS: error= 6.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -198.754870939223 IErMin= 4 ErrMin= 6.28D-04 ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03 Coeff-Com: 0.420D-03-0.231D-01 0.163D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.418D-03-0.230D-01 0.162D-01 0.101D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.00D-04 DE=-6.52D-05 OVMax= 6.56D-04 Cycle 5 Pass 1 IDiag 1: E= -198.754873359413 Delta-E= -0.000002420189 Rises=F Damp=F DIIS: error= 7.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -198.754873359413 IErMin= 5 ErrMin= 7.96D-05 ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 Coeff: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=4.31D-05 DE=-2.42D-06 OVMax= 7.94D-05 Cycle 6 Pass 1 IDiag 1: E= -198.754873466217 Delta-E= -0.000000106804 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -198.754873466217 IErMin= 6 ErrMin= 6.48D-06 ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 Coeff: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=4.64D-06 DE=-1.07D-07 OVMax= 1.43D-05 Cycle 7 Pass 1 IDiag 1: E= -198.754873467614 Delta-E= -0.000000001397 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -198.754873467614 IErMin= 7 ErrMin= 7.58D-07 ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 Coeff-Com: 0.119D+01 Coeff: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00 Coeff: 0.119D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=4.61D-07 DE=-1.40D-09 OVMax= 1.30D-06 Cycle 8 Pass 1 IDiag 1: E= -198.754873467625 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -198.754873467625 IErMin= 8 ErrMin= 2.97D-08 ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 Coeff-Com: -0.143D+00 0.112D+01 Coeff: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01 Coeff: -0.143D+00 0.112D+01 Gap= 0.773 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=1.76D-08 DE=-1.12D-11 OVMax= 6.51D-08 SCF Done: E(ROHF) = -198.754873468 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.985758141439D+02 PE=-5.381987113620D+02 EE= 1.099849792256D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Apr 1 16:19:10 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.67D-01 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 1.05D-04 Largest core mixing into a valence orbital is 2.12D-05 Largest valence mixing into a core orbital is 1.05D-04 Largest core mixing into a valence orbital is 2.12D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51 Singles contribution to E2= -0.2439859888D-15 Leave Link 801 at Mon Apr 1 16:19:11 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33267022 LASXX= 78741 LTotXX= 78741 LenRXX= 163661 LTotAB= 84920 MaxLAS= 579768 LenRXY= 0 NonZer= 242402 LenScr= 720896 LnRSAI= 579768 LnScr1= 1441792 LExtra= 0 Total= 2906117 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33267022 LASXX= 78741 LTotXX= 78741 LenRXX= 144426 LTotAB= 65685 MaxLAS= 579768 LenRXY= 0 NonZer= 223167 LenScr= 720896 LnRSAI= 579768 LnScr1= 1441792 LExtra= 0 Total= 2886882 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1288296502D-01 E2= -0.6560700868D-01 alpha-beta T2 = 0.7955748132D-01 E2= -0.3884916146D+00 beta-beta T2 = 0.1288296502D-01 E2= -0.6560700868D-01 ANorm= 0.1051343622D+01 E2 = -0.5197056320D+00 EUMP2 = -0.19927457909959D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.19875487347D+03 E(PMP2)= -0.19927457910D+03 Leave Link 804 at Mon Apr 1 16:19:12 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.90922646D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.1185158D-02 conv= 1.00D-05. RLE energy= -0.5093635508 E3= 0.14598014D-02 EROMP3= -0.19927311930D+03 E4(SDQ)= -0.68275353D-02 ROMP4(SDQ)= -0.19927994683D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.50915357 E(Corr)= -199.26402703 NORM(A)= 0.10480390D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2371809D-01 conv= 1.00D-05. RLE energy= -0.5088752502 DE(Corr)= -0.50777731 E(CORR)= -199.26265078 Delta= 1.38D-03 NORM(A)= 0.10479278D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.0064610D-01 conv= 1.00D-05. RLE energy= -0.5155015788 DE(Corr)= -0.51209620 E(CORR)= -199.26696967 Delta=-4.32D-03 NORM(A)= 0.10504195D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2436345D-01 conv= 1.00D-05. RLE energy= -0.5239857414 DE(Corr)= -0.51486819 E(CORR)= -199.26974166 Delta=-2.77D-03 NORM(A)= 0.10568975D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2952281D-02 conv= 1.00D-05. RLE energy= -0.5231230434 DE(Corr)= -0.52443677 E(CORR)= -199.27931024 Delta=-9.57D-03 NORM(A)= 0.10561633D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0735317D-02 conv= 1.00D-05. RLE energy= -0.5234008586 DE(Corr)= -0.52301702 E(CORR)= -199.27789048 Delta= 1.42D-03 NORM(A)= 0.10564799D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3925911D-03 conv= 1.00D-05. RLE energy= -0.5233981510 DE(Corr)= -0.52340160 E(CORR)= -199.27827507 Delta=-3.85D-04 NORM(A)= 0.10564898D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.5621285D-04 conv= 1.00D-05. RLE energy= -0.5234040202 DE(Corr)= -0.52340401 E(CORR)= -199.27827747 Delta=-2.40D-06 NORM(A)= 0.10564885D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7256764D-04 conv= 1.00D-05. RLE energy= -0.5234012456 DE(Corr)= -0.52340038 E(CORR)= -199.27827385 Delta= 3.63D-06 NORM(A)= 0.10564883D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.5164713D-05 conv= 1.00D-05. RLE energy= -0.5234023468 DE(Corr)= -0.52340131 E(CORR)= -199.27827477 Delta=-9.25D-07 NORM(A)= 0.10564890D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1476442D-05 conv= 1.00D-05. RLE energy= -0.5234020093 DE(Corr)= -0.52340176 E(CORR)= -199.27827522 Delta=-4.49D-07 NORM(A)= 0.10564892D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.9350261D-06 conv= 1.00D-05. RLE energy= -0.5234020251 DE(Corr)= -0.52340202 E(CORR)= -199.27827548 Delta=-2.60D-07 NORM(A)= 0.10564892D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1784850D-06 conv= 1.00D-05. RLE energy= -0.5234019675 DE(Corr)= -0.52340198 E(CORR)= -199.27827544 Delta= 4.08D-08 NORM(A)= 0.10564892D+01 CI/CC converged in 13 iterations to DelEn= 4.08D-08 Conv= 1.00D-07 ErrA1= 1.18D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 10 10 -0.157618D+00 Largest amplitude= 1.58D-01 Time for triples= 474.36 seconds. T4(CCSD)= -0.18048876D-01 T5(CCSD)= 0.66407242D-03 CCSD(T)= -0.19929566025D+03 Discarding MO integrals. Leave Link 913 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 486.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423 Alpha occ. eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 Alpha virt. eigenvalues -- 0.11338 0.83513 0.87004 0.87004 0.97703 Alpha virt. eigenvalues -- 0.99955 0.99955 1.16854 1.74633 1.88239 Alpha virt. eigenvalues -- 1.88239 2.08093 2.08093 2.33062 2.33062 Alpha virt. eigenvalues -- 2.41636 2.84731 2.84731 3.31296 4.80126 Alpha virt. eigenvalues -- 4.89887 4.89887 5.08732 5.08732 5.79249 Alpha virt. eigenvalues -- 6.86310 6.86310 6.89252 7.12719 7.12719 Alpha virt. eigenvalues -- 7.31388 7.31388 7.34717 7.34717 7.45375 Alpha virt. eigenvalues -- 7.45375 7.84365 7.84365 8.19729 8.70389 Alpha virt. eigenvalues -- 8.70389 8.71233 8.71233 8.86238 8.86238 Alpha virt. eigenvalues -- 8.99105 9.38859 9.38859 10.01689 10.21523 Alpha virt. eigenvalues -- 10.95013 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423 1 1 F 1S 0.69083 0.69071 -0.15145 -0.16386 0.00000 2 2S -0.00511 -0.00561 0.37868 0.41063 0.00000 3 3S 0.03041 0.03071 0.11059 0.12670 0.00000 4 4S 0.00155 0.00226 0.21590 0.28943 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.27018 7 5PZ -0.00083 -0.00094 -0.03585 0.03897 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.33319 10 6PZ 0.00031 0.00087 -0.05748 0.04377 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.21025 13 7PZ -0.00020 -0.00054 -0.01387 0.01343 0.00000 14 8D 0 -0.00017 -0.00008 0.00258 -0.00238 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 -0.00289 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 0.00007 -0.00049 0.01265 -0.00526 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 -0.01531 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00011 0.00016 -0.00324 0.00108 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 F 1S 0.69083 -0.69071 -0.15145 0.16386 0.00000 32 2S -0.00511 0.00561 0.37868 -0.41063 0.00000 33 3S 0.03041 -0.03071 0.11059 -0.12670 0.00000 34 4S 0.00155 -0.00226 0.21590 -0.28943 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.27018 37 5PZ 0.00083 -0.00094 0.03585 0.03897 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.33319 40 6PZ -0.00031 0.00087 0.05748 0.04377 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.21025 43 7PZ 0.00020 -0.00054 0.01387 0.01343 0.00000 44 8D 0 -0.00017 0.00008 0.00258 0.00238 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00289 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00007 0.00049 0.01265 0.00526 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.01531 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00011 0.00016 0.00324 0.00108 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 0.11338 1 1 F 1S 0.00000 -0.03805 0.00000 0.00000 0.05359 2 2S 0.00000 0.08556 0.00000 0.00000 -0.13580 3 3S 0.00000 0.03574 0.00000 0.00000 -0.04470 4 4S 0.00000 0.12463 0.00000 0.00000 -0.36697 5 5PX 0.27018 0.00000 0.00000 0.29650 0.00000 6 5PY 0.00000 0.00000 0.29650 0.00000 0.00000 7 5PZ 0.00000 0.24964 0.00000 0.00000 0.28381 8 6PX 0.33319 0.00000 0.00000 0.36239 0.00000 9 6PY 0.00000 0.00000 0.36239 0.00000 0.00000 10 6PZ 0.00000 0.33070 0.00000 0.00000 0.34487 11 7PX 0.21025 0.00000 0.00000 0.26271 0.00000 12 7PY 0.00000 0.00000 0.26271 0.00000 0.00000 13 7PZ 0.00000 0.19924 0.00000 0.00000 0.58571 14 8D 0 0.00000 -0.00610 0.00000 0.00000 0.00627 15 8D+1 -0.00289 0.00000 0.00000 -0.00007 0.00000 16 8D-1 0.00000 0.00000 -0.00007 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 -0.02856 0.00000 0.00000 0.00440 20 9D+1 -0.01531 0.00000 0.00000 0.00172 0.00000 21 9D-1 0.00000 0.00000 0.00172 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00545 0.00000 0.00000 0.00200 25 10F+1 0.00494 0.00000 0.00000 0.00110 0.00000 26 10F-1 0.00000 0.00000 0.00110 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 F 1S 0.00000 -0.03805 0.00000 0.00000 -0.05359 32 2S 0.00000 0.08556 0.00000 0.00000 0.13580 33 3S 0.00000 0.03574 0.00000 0.00000 0.04470 34 4S 0.00000 0.12463 0.00000 0.00000 0.36697 35 5PX 0.27018 0.00000 0.00000 -0.29650 0.00000 36 5PY 0.00000 0.00000 -0.29650 0.00000 0.00000 37 5PZ 0.00000 -0.24964 0.00000 0.00000 0.28381 38 6PX 0.33319 0.00000 0.00000 -0.36239 0.00000 39 6PY 0.00000 0.00000 -0.36239 0.00000 0.00000 40 6PZ 0.00000 -0.33070 0.00000 0.00000 0.34487 41 7PX 0.21025 0.00000 0.00000 -0.26271 0.00000 42 7PY 0.00000 0.00000 -0.26271 0.00000 0.00000 43 7PZ 0.00000 -0.19924 0.00000 0.00000 0.58571 44 8D 0 0.00000 -0.00610 0.00000 0.00000 -0.00627 45 8D+1 0.00289 0.00000 0.00000 -0.00007 0.00000 46 8D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 -0.02856 0.00000 0.00000 -0.00440 50 9D+1 0.01531 0.00000 0.00000 0.00172 0.00000 51 9D-1 0.00000 0.00000 0.00172 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 -0.00545 0.00000 0.00000 0.00200 55 10F+1 0.00494 0.00000 0.00000 -0.00110 0.00000 56 10F-1 0.00000 0.00000 -0.00110 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.83513 0.87004 0.87004 0.97703 0.99955 1 1 F 1S 0.03273 0.00000 0.00000 0.02118 0.00000 2 2S -0.11020 0.00000 0.00000 -0.33902 0.00000 3 3S -0.01946 0.00000 0.00000 -0.07145 0.00000 4 4S -0.73627 0.00000 0.00000 0.60687 0.00000 5 5PX 0.00000 -0.18738 0.00000 0.00000 -0.16307 6 5PY 0.00000 0.00000 -0.18738 0.00000 0.00000 7 5PZ -0.18730 0.00000 0.00000 -0.12566 0.00000 8 6PX 0.00000 -0.51810 0.00000 0.00000 -0.50903 9 6PY 0.00000 0.00000 -0.51810 0.00000 0.00000 10 6PZ -0.46570 0.00000 0.00000 -0.51378 0.00000 11 7PX 0.00000 0.72174 0.00000 0.00000 1.09905 12 7PY 0.00000 0.00000 0.72174 0.00000 0.00000 13 7PZ 1.45524 0.00000 0.00000 0.82070 0.00000 14 8D 0 0.01966 0.00000 0.00000 0.00825 0.00000 15 8D+1 0.00000 -0.00256 0.00000 0.00000 0.00813 16 8D-1 0.00000 0.00000 -0.00256 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 -0.12817 0.00000 0.00000 0.05834 0.00000 20 9D+1 0.00000 0.01982 0.00000 0.00000 0.00892 21 9D-1 0.00000 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0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01275 0.00638 0.00638 0.00000 20 9D+1 0.00363 0.00182 0.00182 0.00000 21 9D-1 0.00363 0.00182 0.00182 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00069 0.00035 0.00035 0.00000 25 10F+1 0.00023 0.00012 0.00012 0.00000 26 10F-1 0.00023 0.00012 0.00012 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 F 1S 1.96376 0.98188 0.98188 0.00000 32 2S 1.09474 0.54737 0.54737 0.00000 33 3S 0.27639 0.13820 0.13820 0.00000 34 4S 0.63245 0.31622 0.31622 0.00000 35 5PX 0.60871 0.30435 0.30435 0.00000 36 5PY 0.60871 0.30435 0.30435 0.00000 37 5PZ 0.26884 0.13442 0.13442 0.00000 38 6PX 0.92350 0.46175 0.46175 0.00000 39 6PY 0.92350 0.46175 0.46175 0.00000 40 6PZ 0.51523 0.25762 0.25762 0.00000 41 7PX 0.46381 0.23191 0.23191 0.00000 42 7PY 0.46381 0.23191 0.23191 0.00000 43 7PZ 0.23445 0.11723 0.11723 0.00000 44 8D 0 0.00069 0.00034 0.00034 0.00000 45 8D+1 0.00012 0.00006 0.00006 0.00000 46 8D-1 0.00012 0.00006 0.00006 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01275 0.00638 0.00638 0.00000 50 9D+1 0.00363 0.00182 0.00182 0.00000 51 9D-1 0.00363 0.00182 0.00182 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00069 0.00035 0.00035 0.00000 55 10F+1 0.00023 0.00012 0.00012 0.00000 56 10F-1 0.00023 0.00012 0.00012 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 F 8.962613 0.037387 2 F 0.037387 8.962613 Atomic-Atomic Spin Densities. 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 F 0.000000 0.000000 2 F 0.000000 0.000000 Electronic spatial extent (au): = 51.4420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4045 YY= -9.4045 ZZ= -8.7456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2196 YY= -0.2196 ZZ= 0.4392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2678 YYYY= -5.2678 ZZZZ= -28.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.7559 XXZZ= -6.2923 YYZZ= -6.2923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.088304452486D+01 E-N=-5.381987115505D+02 KE= 1.985758141439D+02 Symmetry AG KE= 8.807559959117D+01 Symmetry B1G KE= 1.714599318062D-34 Symmetry B2G KE= 7.381718468606D+00 Symmetry B3G KE= 7.381718468606D+00 Symmetry AU KE= 2.909475590484D-34 Symmetry B1U KE= 8.335061230451D+01 Symmetry B2U KE= 6.193082655515D+00 Symmetry B3U KE= 6.193082655515D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -26.426369 37.258170 2 (SGU)--O -26.426122 37.254267 3 (SGG)--O -1.776536 3.667246 4 (SGU)--O -1.490576 4.421040 5 (PIU)--O -0.814227 3.096541 6 (PIU)--O -0.814227 3.096541 7 (SGG)--O -0.758824 3.112384 8 (PIG)--O -0.659795 3.690859 9 (PIG)--O -0.659795 3.690859 10 (SGU)--V 0.113380 4.014990 11 (SGU)--V 0.835128 2.497532 12 (PIU)--V 0.870038 2.381023 13 (PIU)--V 0.870038 2.381023 14 (SGG)--V 0.977035 2.243340 15 (PIG)--V 0.999554 2.173113 16 (PIG)--V 0.999554 2.173113 17 (SGG)--V 1.168538 3.041635 18 (SGU)--V 1.746327 3.588098 19 (PIU)--V 1.882391 2.752784 20 (PIU)--V 1.882391 2.752784 21 (DLTG)--V 2.080932 2.841234 22 (DLTG)--V 2.080932 2.841234 23 (DLTU)--V 2.330622 3.127724 24 (DLTU)--V 2.330622 3.127724 25 (SGG)--V 2.416360 4.235912 26 (PIG)--V 2.847312 3.737997 27 (PIG)--V 2.847312 3.737997 28 (SGU)--V 3.312956 5.130360 29 (SGG)--V 4.801257 11.772817 30 (PIU)--V 4.898874 11.781488 31 (PIU)--V 4.898874 11.781488 32 (PIG)--V 5.087322 11.993042 33 (PIG)--V 5.087322 11.993042 34 (SGU)--V 5.792493 11.589093 35 (PIU)--V 6.863098 8.276746 36 (PIU)--V 6.863098 8.276746 37 (SGG)--V 6.892516 8.786946 38 (DLTG)--V 7.127186 8.465092 39 (DLTG)--V 7.127186 8.465092 40 (PHIU)--V 7.313885 8.609218 41 (PHIU)--V 7.313885 8.609218 42 (PHIG)--V 7.347174 8.643829 43 (PHIG)--V 7.347174 8.643829 44 (DLTU)--V 7.453754 8.831479 45 (DLTU)--V 7.453754 8.831479 46 (PIG)--V 7.843652 9.691457 47 (PIG)--V 7.843652 9.691457 48 (SGU)--V 8.197287 11.656190 49 (DLTG)--V 8.703890 12.367745 50 (DLTG)--V 8.703890 12.367745 51 (PIU)--V 8.712329 12.414991 52 (PIU)--V 8.712329 12.414991 53 (DLTU)--V 8.862384 12.482758 54 (DLTU)--V 8.862384 12.482758 55 (SGG)--V 8.991046 19.124446 56 (PIG)--V 9.388585 12.672221 57 (PIG)--V 9.388585 12.672221 58 (SGG)--V 10.016885 25.038126 59 (SGU)--V 10.215233 14.801910 60 (SGU)--V 10.950129 32.540580 Total kinetic energy from orbitals= 1.985758141439D+02 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 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 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 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 Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F2\LOOS\01-Apr-2019\0\\# p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio n=ES64L-G09RevD.01\State=1-SGG\HF=-198.7548735\MP2=-199.2745791\MP3=-1 99.2731193\PUHF=-198.7548735\PMP2-0=-199.2745791\MP4SDQ=-199.2799468\C CSD=-199.2782754\CCSD(T)=-199.2956602\RMSD=2.138e-09\PG=D*H [C*(F1.F1) ]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 8 minutes 9.0 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 17:16:28 2019.