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/42958/Gau-107100.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107101. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 2.1 (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 Thu Apr 4 19:06:13 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 Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 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 F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 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 F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 0.3897000000D+00 0.1000000000D+01 Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 0.9863000000D-01 0.1000000000D+01 Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841 0.3471000000D+00 0.1000000000D+01 Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841 0.8502000000D-01 0.1000000000D+01 Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841 0.1640000000D+01 0.1000000000D+01 Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841 0.4640000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.563771310569 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.563771310569 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.563771310569 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.563771310569 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.563771310569 0.1410000000D+00 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, 54 primitive gaussians, 34 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 Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 4.28D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-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= -100.025471771831 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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 3.4 (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=997240. IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 LenX= 13421670617 LenY= 13421669020 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= -100.011348789324 DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -100.011348789324 IErMin= 1 ErrMin= 2.89D-02 ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02 IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.656 Goal= None Shift= 0.000 GapD= 0.656 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.95D-03 MaxDP=6.45D-02 OVMax= 6.22D-02 Cycle 2 Pass 1 IDiag 1: E= -100.026436435406 Delta-E= -0.015087646082 Rises=F Damp=F DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -100.026436435406 IErMin= 2 ErrMin= 1.86D-02 ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 4.88D-02 IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 Coeff-Com: 0.291D+00 0.709D+00 Coeff-En: 0.373D-01 0.963D+00 Coeff: 0.244D+00 0.756D+00 Gap= 0.704 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=2.49D-02 DE=-1.51D-02 OVMax= 2.54D-02 Cycle 3 Pass 1 IDiag 1: E= -100.032922211643 Delta-E= -0.006485776237 Rises=F Damp=F DIIS: error= 3.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -100.032922211643 IErMin= 3 ErrMin= 3.42D-03 ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 Coeff-Com: -0.283D-01 0.161D+00 0.867D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.156D+00 0.872D+00 Gap= 0.685 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=6.67D-03 DE=-6.49D-03 OVMax= 7.04D-03 Cycle 4 Pass 1 IDiag 1: E= -100.033347911084 Delta-E= -0.000425699441 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -100.033347911084 IErMin= 4 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 6.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.459D-02-0.571D-01-0.250D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.457D-02-0.569D-01-0.249D+00 0.130D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.30D-03 DE=-4.26D-04 OVMax= 1.68D-03 Cycle 5 Pass 1 IDiag 1: E= -100.033358366326 Delta-E= -0.000010455242 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -100.033358366326 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.95D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.733D-03 0.243D-03-0.246D-02-0.216D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.733D-03 0.243D-03-0.245D-02-0.216D+00 0.122D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=3.74D-04 DE=-1.05D-05 OVMax= 4.75D-04 Cycle 6 Pass 1 IDiag 1: E= -100.033358991704 Delta-E= -0.000000625377 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -100.033358991704 IErMin= 6 ErrMin= 1.75D-05 ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 Coeff: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=5.37D-05 DE=-6.25D-07 OVMax= 9.31D-05 Cycle 7 Pass 1 IDiag 1: E= -100.033359011669 Delta-E= -0.000000019965 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -100.033359011669 IErMin= 7 ErrMin= 2.16D-06 ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 9.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 Coeff-Com: 0.128D+01 Coeff: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 Coeff: 0.128D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=3.78D-06 DE=-2.00D-08 OVMax= 7.34D-06 Cycle 8 Pass 1 IDiag 1: E= -100.033359011801 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -100.033359011801 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 Coeff-Com: -0.289D+00 0.124D+01 Coeff: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 Coeff: -0.289D+00 0.124D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=9.61D-07 DE=-1.32D-10 OVMax= 7.97D-07 Cycle 9 Pass 1 IDiag 1: E= -100.033359011802 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -100.033359011802 IErMin= 9 ErrMin= 1.58D-08 ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 Coeff-Com: 0.204D-01-0.145D+00 0.113D+01 Coeff: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 Coeff: 0.204D-01-0.145D+00 0.113D+01 Gap= 0.686 Goal= None Shift= 0.000 RMSDP=6.57D-09 MaxDP=8.23D-08 DE=-1.25D-12 OVMax= 6.46D-08 SCF Done: E(ROHF) = -100.033359012 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.993440118680D+01 PE=-2.503826446287D+02 EE= 4.523509890441D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 7.1 (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= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 5.01D-05 Largest core mixing into a valence orbital is 1.67D-05 Largest valence mixing into a core orbital is 5.01D-05 Largest core mixing into a valence orbital is 1.67D-05 Range of M.O.s used for correlation: 2 32 NBasis= 32 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 31 NOA= 4 NOB= 4 NVA= 27 NVB= 27 Singles contribution to E2= -0.7757166819D-16 Leave Link 801 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 3.5 (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= 13421588776 LASXX= 13853 LTotXX= 13853 LenRXX= 13853 LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 NonZer= 79360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 808529 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= 13421588776 LASXX= 13853 LTotXX= 13853 LenRXX= 73780 LTotAB= 12122 MaxLAS= 73780 LenRXY= 12122 NonZer= 79360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 806798 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 = 0.6593654094D-02 E2= -0.2973158123D-01 alpha-beta T2 = 0.3512875035D-01 E2= -0.1629509887D+00 beta-beta T2 = 0.6593654094D-02 E2= -0.2973158123D-01 ANorm= 0.1023873068D+01 E2 = -0.2224141512D+00 EUMP2 = -0.10025577316299D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10003335901D+03 E(PMP2)= -0.10025577316D+03 Leave Link 804 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 3.4 (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=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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.23116956D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6603762D-02 conv= 1.00D-05. RLE energy= -0.2207880128 E3= -0.67358050D-03 EROMP3= -0.10025644674D+03 E4(SDQ)= -0.36951624D-02 ROMP4(SDQ)= -0.10026014191D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.22077604 E(Corr)= -100.25413505 NORM(A)= 0.10234816D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4737731D-01 conv= 1.00D-05. RLE energy= -0.2208639313 DE(Corr)= -0.22112203 E(CORR)= -100.25448104 Delta=-3.46D-04 NORM(A)= 0.10233934D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2662868D-01 conv= 1.00D-05. RLE energy= -0.2232209151 DE(Corr)= -0.22175042 E(CORR)= -100.25510944 Delta=-6.28D-04 NORM(A)= 0.10241586D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.7675923D-02 conv= 1.00D-05. RLE energy= -0.2304976897 DE(Corr)= -0.22341707 E(CORR)= -100.25677608 Delta=-1.67D-03 NORM(A)= 0.10313039D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3425832D-01 conv= 1.00D-05. RLE energy= -0.2258614960 DE(Corr)= -0.23066506 E(CORR)= -100.26402408 Delta=-7.25D-03 NORM(A)= 0.10258615D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.6928639D-03 conv= 1.00D-05. RLE energy= -0.2261171223 DE(Corr)= -0.22578915 E(CORR)= -100.25914816 Delta= 4.88D-03 NORM(A)= 0.10261210D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.7503415D-04 conv= 1.00D-05. RLE energy= -0.2261090273 DE(Corr)= -0.22610455 E(CORR)= -100.25946356 Delta=-3.15D-04 NORM(A)= 0.10261271D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.0515793D-05 conv= 1.00D-05. RLE energy= -0.2261093106 DE(Corr)= -0.22610970 E(CORR)= -100.25946872 Delta=-5.15D-06 NORM(A)= 0.10261280D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3078461D-05 conv= 1.00D-05. RLE energy= -0.2261091553 DE(Corr)= -0.22610894 E(CORR)= -100.25946795 Delta= 7.67D-07 NORM(A)= 0.10261283D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.4565784D-06 conv= 1.00D-05. RLE energy= -0.2261091150 DE(Corr)= -0.22610910 E(CORR)= -100.25946811 Delta=-1.61D-07 NORM(A)= 0.10261284D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8316009D-06 conv= 1.00D-05. RLE energy= -0.2261091185 DE(Corr)= -0.22610913 E(CORR)= -100.25946814 Delta=-2.80D-08 NORM(A)= 0.10261284D+01 CI/CC converged in 11 iterations to DelEn=-2.80D-08 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05 Largest amplitude= 3.60D-02 Time for triples= 596.27 seconds. T4(CCSD)= -0.47376720D-02 T5(CCSD)= 0.56019823D-03 CCSD(T)= -0.10026364561D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:06:46 2019, MaxMem= 13421772800 cpu: 745.6 (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) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 Alpha virt. eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 Alpha virt. eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 Alpha virt. eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 Alpha virt. eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026 Alpha virt. eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554 Alpha virt. eigenvalues -- 4.92554 5.14777 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 1 1 F 1S 0.99713 -0.22391 -0.05306 0.00000 0.00000 2 2S 0.01534 0.48850 0.11493 0.00000 0.00000 3 3S -0.00549 0.47050 0.26193 0.00000 0.00000 4 4S -0.00406 0.09684 0.00124 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.66471 6 5PY 0.00000 0.00000 0.00000 0.66471 0.00000 7 5PZ -0.00107 -0.06192 0.56241 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.44637 9 6PY 0.00000 0.00000 0.00000 0.44637 0.00000 10 6PZ 0.00171 0.01279 0.26701 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05435 12 7PY 0.00000 0.00000 0.00000 0.05435 0.00000 13 7PZ 0.00118 -0.02896 0.04679 0.00000 0.00000 14 8D 0 -0.00001 0.00859 -0.01879 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00904 16 8D-1 0.00000 0.00000 0.00000 -0.00904 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 -0.00045 -0.01896 0.01774 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01582 21 9D-1 0.00000 0.00000 0.00000 -0.01582 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00113 0.19975 -0.40803 0.00000 0.00000 25 2S 0.00562 -0.09980 0.00527 0.00000 0.00000 26 3S 0.00016 -0.00169 -0.00019 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02487 28 4PY 0.00000 0.00000 0.00000 0.02487 0.00000 29 4PZ 0.00002 0.04972 -0.06867 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01341 31 5PY 0.00000 0.00000 0.00000 0.01341 0.00000 32 5PZ 0.00226 -0.02679 0.02380 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 1 1 F 1S 0.02219 0.01657 0.00000 0.00000 0.05232 2 2S -0.05715 -0.08394 0.00000 0.00000 -0.09274 3 3S -0.09803 0.15098 0.00000 0.00000 -0.41000 4 4S -1.13566 4.06849 0.00000 0.00000 -0.41306 5 5PX 0.00000 0.00000 -0.17617 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.17617 0.00000 7 5PZ 0.06880 0.21882 0.00000 0.00000 0.05787 8 6PX 0.00000 0.00000 -0.33147 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.33147 0.00000 10 6PZ 0.11509 0.04625 0.00000 0.00000 -0.00938 11 7PX 0.00000 0.00000 1.27705 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.27705 0.00000 13 7PZ 0.27015 -1.83303 0.00000 0.00000 1.56651 14 8D 0 -0.00059 -0.00435 0.00000 0.00000 0.01030 15 8D+1 0.00000 0.00000 0.00798 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00798 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 -0.00722 0.03537 0.00000 0.00000 -0.01588 20 9D+1 0.00000 0.00000 -0.01723 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.01723 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.04187 0.04409 0.00000 0.00000 0.11788 25 2S 0.70915 -3.14109 0.00000 0.00000 2.01912 26 3S 1.33626 -1.07487 0.00000 0.00000 -0.59600 27 4PX 0.00000 0.00000 0.01444 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.01444 0.00000 29 4PZ -0.00936 -0.05248 0.00000 0.00000 0.00228 30 5PX 0.00000 0.00000 -0.21742 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 -0.21742 0.00000 32 5PZ 0.17144 -1.29027 0.00000 0.00000 -0.37031 11 12 13 14 15 V V V V V Eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 1 1 F 1S 0.03934 0.00000 0.00000 0.07561 0.00627 2 2S -0.07087 0.00000 0.00000 -0.03269 0.16320 3 3S -0.30813 0.00000 0.00000 -1.43852 -0.97264 4 4S 6.17156 0.00000 0.00000 -7.65275 -6.36323 5 5PX 0.00000 -0.08023 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.08023 0.00000 0.00000 7 5PZ -0.11963 0.00000 0.00000 0.28667 -0.18370 8 6PX 0.00000 -0.26706 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.26706 0.00000 0.00000 10 6PZ -0.54677 0.00000 0.00000 0.70961 0.50040 11 7PX 0.00000 -1.05856 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -1.05856 0.00000 0.00000 13 7PZ -2.12960 0.00000 0.00000 1.87012 2.29112 14 8D 0 -0.01047 0.00000 0.00000 -0.00616 -0.04300 15 8D+1 0.00000 -0.02195 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.02195 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 0.07875 0.00000 0.00000 0.06008 -0.45074 20 9D+1 0.00000 0.04835 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.04835 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.18588 0.00000 0.00000 0.28589 -0.87773 25 2S -5.54819 0.00000 0.00000 7.95640 7.88062 26 3S -0.64205 0.00000 0.00000 0.73992 0.14567 27 4PX 0.00000 -0.00315 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 -0.00315 0.00000 0.00000 29 4PZ -0.07921 0.00000 0.00000 -0.04472 0.43562 30 5PX 0.00000 1.69165 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 1.69165 0.00000 0.00000 32 5PZ -0.61024 0.00000 0.00000 3.36056 1.66533 16 17 18 19 20 V V V V V Eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03526 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06745 3 3S 0.00000 0.00000 0.00000 0.00000 -0.96223 4 4S 0.00000 0.00000 0.00000 0.00000 -3.95168 5 5PX 0.00000 0.00000 -0.03210 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.03210 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.56018 8 6PX 0.00000 0.00000 0.05356 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.05356 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.50397 11 7PX 0.00000 0.00000 -0.56141 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.56141 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.71875 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.03590 15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.00892 0.00000 17 8D+2 -0.02667 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 -0.02667 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.57992 20 9D+1 0.00000 0.00000 0.95978 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.95978 0.00000 22 9D+2 1.01359 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 1.01359 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05910 25 2S 0.00000 0.00000 0.00000 0.00000 4.57040 26 3S 0.00000 0.00000 0.00000 0.00000 0.21754 27 4PX 0.00000 0.00000 -0.26556 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 -0.26556 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.59363 30 5PX 0.00000 0.00000 0.80522 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.80522 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 1.49307 21 22 23 24 25 V V V V V Eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026 1 1 F 1S 0.00000 0.00000 0.05011 0.00000 0.00000 2 2S 0.00000 0.00000 -0.82382 0.00000 0.00000 3 3S 0.00000 0.00000 0.87955 0.00000 0.00000 4 4S 0.00000 0.00000 -1.00402 0.00000 0.00000 5 5PX -0.94545 0.00000 0.00000 0.00000 0.11709 6 5PY 0.00000 -0.94545 0.00000 0.11709 0.00000 7 5PZ 0.00000 0.00000 -0.54181 0.00000 0.00000 8 6PX 1.27331 0.00000 0.00000 0.00000 -0.69123 9 6PY 0.00000 1.27331 0.00000 -0.69123 0.00000 10 6PZ 0.00000 0.00000 1.38181 0.00000 0.00000 11 7PX -0.28130 0.00000 0.00000 0.00000 0.17754 12 7PY 0.00000 -0.28130 0.00000 0.17754 0.00000 13 7PZ 0.00000 0.00000 -0.03051 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.04597 0.00000 0.00000 15 8D+1 0.00034 0.00000 0.00000 0.00000 -0.04232 16 8D-1 0.00000 0.00034 0.00000 -0.04232 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.99257 0.00000 0.00000 20 9D+1 -0.01069 0.00000 0.00000 0.00000 0.96121 21 9D-1 0.00000 -0.01069 0.00000 0.96121 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 1.44215 0.00000 0.00000 25 2S 0.00000 0.00000 -0.10759 0.00000 0.00000 26 3S 0.00000 0.00000 0.28068 0.00000 0.00000 27 4PX 0.14000 0.00000 0.00000 0.00000 1.42546 28 4PY 0.00000 0.14000 0.00000 1.42546 0.00000 29 4PZ 0.00000 0.00000 -0.13683 0.00000 0.00000 30 5PX -0.31428 0.00000 0.00000 0.00000 -0.19589 31 5PY 0.00000 -0.31428 0.00000 -0.19589 0.00000 32 5PZ 0.00000 0.00000 -0.06436 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554 1 1 F 1S -0.04792 0.07740 0.00000 0.00000 0.00000 2 2S 1.12949 1.57053 0.00000 0.00000 0.00000 3 3S -0.80719 -4.75710 0.00000 0.00000 0.00000 4 4S -1.47187 -4.20754 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01063 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.67266 0.07908 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08887 9 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0.00000 0.00000 -0.00117 0.00050 0.00000 30 5PX 0.00115 0.00000 0.00000 0.00000 0.00001 31 5PY 0.00000 0.00115 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00202 0.00005 0.00000 16 17 18 19 20 16 8D-1 0.00016 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00135 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050 21 9D-1 0.00015 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 -0.00959 0.00000 25 2S 0.00000 0.00000 0.00000 0.00030 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00045 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 21 22 23 24 25 21 9D-1 0.00050 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.41279 25 2S 0.00000 0.00000 0.00000 -0.03024 0.02004 26 3S 0.00000 0.00000 0.00000 -0.00016 0.00024 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00045 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00011 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00001 27 4PX 0.00000 0.00124 28 4PY 0.00000 0.00000 0.00124 29 4PZ 0.00000 0.00000 0.00000 0.01437 30 5PX 0.00000 0.00031 0.00000 0.00000 0.00036 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00277 0.00000 31 32 31 5PY 0.00036 32 5PZ 0.00000 0.00258 Gross orbital populations: Total Alpha Beta Spin 1 1 F 1S 1.99901 0.99950 0.99950 0.00000 2 2S 0.90872 0.45436 0.45436 0.00000 3 3S 0.94018 0.47009 0.47009 0.00000 4 4S 0.11789 0.05894 0.05894 0.00000 5 5PX 1.19208 0.59604 0.59604 0.00000 6 5PY 1.19208 0.59604 0.59604 0.00000 7 5PZ 0.93610 0.46805 0.46805 0.00000 8 6PX 0.73298 0.36649 0.36649 0.00000 9 6PY 0.73298 0.36649 0.36649 0.00000 10 6PZ 0.44364 0.22182 0.22182 0.00000 11 7PX 0.04403 0.02202 0.02202 0.00000 12 7PY 0.04403 0.02202 0.02202 0.00000 13 7PZ 0.04420 0.02210 0.02210 0.00000 14 8D 0 0.00395 0.00198 0.00198 0.00000 15 8D+1 0.00043 0.00022 0.00022 0.00000 16 8D-1 0.00043 0.00022 0.00022 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00841 -0.00421 -0.00421 0.00000 20 9D+1 0.00121 0.00061 0.00061 0.00000 21 9D-1 0.00121 0.00061 0.00061 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.67281 0.33640 0.33640 0.00000 25 2S -0.11148 -0.05574 -0.05574 0.00000 26 3S -0.00096 -0.00048 -0.00048 0.00000 27 4PX 0.01780 0.00890 0.00890 0.00000 28 4PY 0.01780 0.00890 0.00890 0.00000 29 4PZ 0.06557 0.03279 0.03279 0.00000 30 5PX 0.01145 0.00573 0.00573 0.00000 31 5PY 0.01145 0.00573 0.00573 0.00000 32 5PZ -0.01121 -0.00560 -0.00560 0.00000 Condensed to atoms (all electrons): 1 2 1 F 9.041889 0.284877 2 H 0.284877 0.388357 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 -0.326766 0.000000 2 H 0.326766 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): = 13.8769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9359 Tot= 1.9359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7259 YY= -5.7259 ZZ= -3.5586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7224 YY= -0.7224 ZZ= 1.4449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9750 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1518 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1518 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.8135 YYYY= -3.8135 ZZZZ= -3.3297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2712 XXZZ= -1.4506 YYZZ= -1.4506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.179785525706D+00 E-N=-2.503826442176D+02 KE= 9.993440118680D+01 Symmetry A1 KE= 8.745374110041D+01 Symmetry A2 KE=-1.410236648520D-51 Symmetry B1 KE= 6.240330043193D+00 Symmetry B2 KE= 6.240330043193D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.310975 37.247968 2 O -1.606685 3.769629 3 O -0.770331 2.709274 4 O -0.650516 3.120165 5 O -0.650516 3.120165 6 V 0.035732 0.133899 7 V 0.194323 0.590987 8 V 0.244124 0.460871 9 V 0.244124 0.460871 10 V 0.256280 0.522638 11 V 0.360976 0.617829 12 V 0.402589 0.516783 13 V 0.402589 0.516783 14 V 0.660628 1.602983 15 V 0.939613 1.729405 16 V 1.346457 1.601446 17 V 1.346457 1.601446 18 V 1.431724 1.795578 19 V 1.431724 1.795578 20 V 1.623524 2.984387 21 V 1.670395 4.706058 22 V 1.670395 4.706058 23 V 2.066301 4.085747 24 V 2.160261 2.513894 25 V 2.160261 2.513894 26 V 2.665065 5.769907 27 V 3.594208 5.205926 28 V 4.852534 6.611556 29 V 4.852534 6.611556 30 V 4.925543 6.715880 31 V 4.925543 6.715880 32 V 5.147773 7.059871 Total kinetic energy from orbitals= 9.993440118680D+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 Thu Apr 4 19:06:46 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F1H1\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579 3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.033359\MP2=-100.2557732 \MP3=-100.2564467\PUHF=-100.033359\PMP2-0=-100.2557732\MP4SDQ=-100.260 1419\CCSD=-100.2594681\CCSD(T)=-100.2636456\RMSD=6.566e-09\PG=C*V [C*( H1F1)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 12 minutes 58.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:06:46 2019.