Entering Gaussian System, Link 0=g09 Input=HCl.inp Output=HCl.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-580.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 581. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 19:24:32 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl H 1 R Variables: R 1.28367 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= 35 1 AtmWgt= 34.9688527 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 0.0000000 NMagM= 0.8218740 2.7928460 AtZNuc= 17.0000000 1.0000000 Leave Link 101 at Wed Mar 27 19:24:32 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 17 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.283673 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] 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 17 0 0.000000 0.000000 0.071315 2 1 0 0.000000 0.000000 -1.212358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 Leave Link 202 at Wed Mar 27 19:24:32 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: 13 primitive shells out of 68 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 0.9768000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 0.1625000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.134766159317 0.7060000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 0.000000000000 -2.291024708397 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 0.000000000000 -2.291024708397 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.291024708397 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.291024708397 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.291024708397 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.291024708397 0.1057000000D+01 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 48 basis functions, 111 primitive gaussians, 54 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 7.0080237444 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 Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.18D-03 NBF= 22 4 11 11 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 11 11 Leave Link 302 at Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 19:24:32 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -459.666455343859 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Wed Mar 27 19:24:33 2019, MaxMem= 33554432 cpu: 0.1 (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=2702926. IVT= 28082 IEndB= 28082 NGot= 33554432 MDV= 33157845 LenX= 33157845 LenY= 33154488 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -460.085819237677 DIIS: error= 7.52D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -460.085819237677 IErMin= 1 ErrMin= 7.52D-02 ErrMax= 7.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.600 Goal= None Shift= 0.000 GapD= 0.600 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.79D-03 MaxDP=5.95D-02 OVMax= 2.34D-02 Cycle 2 Pass 1 IDiag 1: E= -460.106300096956 Delta-E= -0.020480859279 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -460.106300096956 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 1.21D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.156D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D-01 0.102D+01 Gap= 0.600 Goal= None Shift= 0.000 RMSDP=4.62D-04 MaxDP=8.60D-03 DE=-2.05D-02 OVMax= 6.79D-03 Cycle 3 Pass 1 IDiag 1: E= -460.106642146807 Delta-E= -0.000342049852 Rises=F Damp=F DIIS: error= 8.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -460.106642146807 IErMin= 3 ErrMin= 8.67D-04 ErrMax= 8.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.84D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.67D-03 Coeff-Com: -0.715D-03-0.387D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.709D-03-0.383D-01 0.104D+01 Gap= 0.597 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=1.25D-03 DE=-3.42D-04 OVMax= 3.21D-03 Cycle 4 Pass 1 IDiag 1: E= -460.106675548213 Delta-E= -0.000033401406 Rises=F Damp=F DIIS: error= 3.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -460.106675548213 IErMin= 4 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 2.26D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: -0.329D-03-0.623D-01 0.145D+00 0.917D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.328D-03-0.622D-01 0.145D+00 0.917D+00 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=4.12D-04 DE=-3.34D-05 OVMax= 7.87D-04 Cycle 5 Pass 1 IDiag 1: E= -460.106680578550 Delta-E= -0.000005030337 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -460.106680578550 IErMin= 5 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.97D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.513D-03 0.116D-01-0.969D-01-0.307D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.513D-03 0.116D-01-0.968D-01-0.307D+00 0.139D+01 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.06D-04 DE=-5.03D-06 OVMax= 6.02D-04 Cycle 6 Pass 1 IDiag 1: E= -460.106681294332 Delta-E= -0.000000715782 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -460.106681294332 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01 Coeff: -0.542D-04-0.805D-03 0.134D-01 0.178D-01-0.193D+00 0.116D+01 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.35D-05 DE=-7.16D-07 OVMax= 4.65D-05 Cycle 7 Pass 1 IDiag 1: E= -460.106681303499 Delta-E= -0.000000009168 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -460.106681303499 IErMin= 7 ErrMin= 2.94D-06 ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01 Coeff-Com: 0.979D+00 Coeff: -0.351D-04-0.623D-03 0.618D-02 0.163D-01-0.885D-01 0.877D-01 Coeff: 0.979D+00 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=5.66D-06 DE=-9.17D-09 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 1: E= -460.106681303813 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -460.106681303813 IErMin= 8 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01 Coeff-Com: -0.689D-01 0.110D+01 Coeff: 0.457D-05 0.810D-04-0.945D-03-0.199D-02 0.131D-01-0.382D-01 Coeff: -0.689D-01 0.110D+01 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=5.98D-07 DE=-3.14D-10 OVMax= 9.24D-07 Cycle 9 Pass 1 IDiag 1: E= -460.106681303817 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -460.106681303817 IErMin= 9 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02 Coeff-Com: 0.948D-02-0.297D+00 0.128D+01 Coeff: -0.911D-06-0.153D-04 0.182D-03 0.412D-03-0.267D-02 0.914D-02 Coeff: 0.948D-02-0.297D+00 0.128D+01 Gap= 0.598 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=8.33D-08 DE=-4.09D-12 OVMax= 1.74D-07 SCF Done: E(ROHF) = -460.106681304 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.600984695133D+02 PE=-1.109892258564D+03 EE= 1.826790840029D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 19:24:33 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 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 5.19D-06 Largest core mixing into a valence orbital is 2.25D-06 Largest valence mixing into a core orbital is 5.19D-06 Largest core mixing into a valence orbital is 2.25D-06 Range of M.O.s used for correlation: 2 48 NBasis= 48 NAE= 9 NBE= 9 NFC= 1 NFV= 0 NROrb= 47 NOA= 8 NOB= 8 NVA= 39 NVB= 39 Singles contribution to E2= -0.1118354610D-14 Leave Link 801 at Wed Mar 27 19:24:34 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 8 LenV= 33272179 LASXX= 92914 LTotXX= 92914 LenRXX= 92914 LTotAB= 103540 MaxLAS= 558360 LenRXY= 558360 NonZer= 598968 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2093066 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 8 LenV= 33272179 LASXX= 92914 LTotXX= 92914 LenRXX= 558360 LTotAB= 71212 MaxLAS= 558360 LenRXY= 71212 NonZer= 598968 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2071364 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (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 = 0.9206446492D-02 E2= -0.2876974536D-01 alpha-beta T2 = 0.5418848614D-01 E2= -0.1784672002D+00 beta-beta T2 = 0.9206446492D-02 E2= -0.2876974536D-01 ANorm= 0.1035664704D+01 E2 = -0.2360066910D+00 EUMP2 = -0.46034268799477D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.46010668130D+03 E(PMP2)= -0.46034268799D+03 Leave Link 804 at Wed Mar 27 19:24:35 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2637454. 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= 1176 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= 0.24251676D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.1650714D-02 conv= 1.00D-05. RLE energy= -0.2305936047 E3= -0.18711520D-01 EROMP3= -0.46036139951D+03 E4(SDQ)= 0.13152109D-03 ROMP4(SDQ)= -0.46036126799D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23046653 E(Corr)= -460.33714784 NORM(A)= 0.10336035D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.9342841D-01 conv= 1.00D-05. RLE energy= -0.2353183714 DE(Corr)= -0.24890803 E(CORR)= -460.35558933 Delta=-1.84D-02 NORM(A)= 0.10352550D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.5363435D-01 conv= 1.00D-05. RLE energy= -0.2504773172 DE(Corr)= -0.24997881 E(CORR)= -460.35666012 Delta=-1.07D-03 NORM(A)= 0.10413720D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.4507019D-02 conv= 1.00D-05. RLE energy= -0.2532424323 DE(Corr)= -0.25329668 E(CORR)= -460.35997798 Delta=-3.32D-03 NORM(A)= 0.10427867D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 8.4860283D-03 conv= 1.00D-05. RLE energy= -0.2538355114 DE(Corr)= -0.25403494 E(CORR)= -460.36071624 Delta=-7.38D-04 NORM(A)= 0.10430937D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.5917332D-03 conv= 1.00D-05. RLE energy= -0.2542691379 DE(Corr)= -0.25416935 E(CORR)= -460.36085065 Delta=-1.34D-04 NORM(A)= 0.10433019D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.1005527D-04 conv= 1.00D-05. RLE energy= -0.2542661738 DE(Corr)= -0.25426715 E(CORR)= -460.36094846 Delta=-9.78D-05 NORM(A)= 0.10433006D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.0274704D-05 conv= 1.00D-05. RLE energy= -0.2542667128 DE(Corr)= -0.25426656 E(CORR)= -460.36094786 Delta= 5.94D-07 NORM(A)= 0.10433009D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.9003317D-06 conv= 1.00D-05. RLE energy= -0.2542666637 DE(Corr)= -0.25426666 E(CORR)= -460.36094797 Delta=-1.03D-07 NORM(A)= 0.10433009D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.2196078D-06 conv= 1.00D-05. RLE energy= -0.2542666743 DE(Corr)= -0.25426667 E(CORR)= -460.36094798 Delta=-1.11D-08 NORM(A)= 0.10433009D+01 CI/CC converged in 10 iterations to DelEn=-1.11D-08 Conv= 1.00D-07 ErrA1= 1.22D-06 Conv= 1.00D-05 Largest amplitude= 4.34D-02 Time for triples= 17.51 seconds. T4(CCSD)= -0.84336490D-02 T5(CCSD)= 0.62034149D-04 CCSD(T)= -0.46036931959D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 19:27:21 2019, MaxMem= 33554432 cpu: 20.7 (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) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703 Alpha occ. eigenvalues -- -1.11392 -0.62183 -0.47518 -0.47518 Alpha virt. eigenvalues -- 0.12307 0.32866 0.49075 0.49075 0.49639 Alpha virt. eigenvalues -- 0.56568 0.56568 0.65852 0.65852 0.72483 Alpha virt. eigenvalues -- 0.94672 1.07357 1.07357 1.49116 2.15843 Alpha virt. eigenvalues -- 2.19595 2.19595 2.23664 2.23664 2.33950 Alpha virt. eigenvalues -- 2.33950 2.40818 2.40818 2.43490 2.54433 Alpha virt. eigenvalues -- 2.54433 2.59872 2.59872 2.74138 3.20806 Alpha virt. eigenvalues -- 3.57462 3.57462 3.94881 3.94881 4.30429 Alpha virt. eigenvalues -- 4.39414 4.39414 4.72951 6.25195 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -104.84633 -10.57211 -8.03918 -8.03703 -8.03703 1 1 Cl 1S 0.99953 -0.28119 -0.00120 0.00000 0.00000 2 2S 0.00197 0.97854 0.00529 0.00000 0.00000 3 3S 0.00018 -0.00744 0.00035 0.00000 0.00000 4 4S -0.00042 0.07964 -0.00131 0.00000 0.00000 5 5S -0.00002 0.00235 0.00130 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.97339 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.97339 8 6PZ -0.00006 -0.00360 0.97214 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -0.00516 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00516 11 7PZ -0.00010 0.00086 -0.00752 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.05740 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.05740 14 8PZ 0.00006 -0.00128 0.06041 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00159 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00159 17 9PZ 0.00000 -0.00019 0.00141 0.00000 0.00000 18 10D 0 0.00001 0.00063 -0.00089 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 -0.00052 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00052 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 0.00004 -0.00061 0.00126 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00030 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030 26 11D+2 0.00000 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0.00000 0.00569 0.00000 39 4PY 0.00000 0.00000 0.00569 0.00000 0.00000 40 4PZ 0.01110 -0.01308 0.00000 0.00000 -0.01872 41 5PX 0.00000 0.00000 0.00000 0.02464 0.00000 42 5PY 0.00000 0.00000 0.02464 0.00000 0.00000 43 5PZ 0.01657 -0.02584 0.00000 0.00000 0.15704 44 6D 0 0.00315 -0.00470 0.00000 0.00000 0.01333 45 6D+1 0.00000 0.00000 0.00000 0.00336 0.00000 46 6D-1 0.00000 0.00000 0.00336 0.00000 0.00000 47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.32866 0.49075 0.49075 0.49639 0.56568 1 1 Cl 1S -0.00385 0.00000 0.00000 -0.02306 0.00000 2 2S 0.03776 0.00000 0.00000 -0.02711 0.00000 3 3S 0.01276 0.00000 0.00000 -0.38656 0.00000 4 4S 0.00195 0.00000 0.00000 0.04279 0.00000 5 5S -0.06633 0.00000 0.00000 -0.51576 0.00000 6 6PX 0.00000 0.14040 0.00000 0.00000 -0.01718 7 6PY 0.00000 0.00000 0.14040 0.00000 0.00000 8 6PZ -0.04329 0.00000 0.00000 0.16359 0.00000 9 7PX 0.00000 -1.14421 0.00000 0.00000 0.07711 10 7PY 0.00000 0.00000 -1.14421 0.00000 0.00000 11 7PZ 0.00752 0.00000 0.00000 -0.80980 0.00000 12 8PX 0.00000 -0.04336 0.00000 0.00000 0.01416 13 8PY 0.00000 0.00000 -0.04336 0.00000 0.00000 14 8PZ 0.05253 0.00000 0.00000 -0.11087 0.00000 15 9PX 0.00000 1.39263 0.00000 0.00000 0.14222 16 9PY 0.00000 0.00000 1.39263 0.00000 0.00000 17 9PZ 0.65423 0.00000 0.00000 1.73625 0.00000 18 10D 0 0.11842 0.00000 0.00000 -0.00355 0.00000 19 10D+1 0.00000 0.01051 0.00000 0.00000 0.15303 20 10D-1 0.00000 0.00000 0.01051 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 0.17804 0.00000 0.00000 -0.37624 0.00000 24 11D+1 0.00000 -0.01536 0.00000 0.00000 0.60935 25 11D-1 0.00000 0.00000 -0.01536 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00620 0.00000 0.00000 0.04260 0.00000 29 12F+1 0.00000 0.00018 0.00000 0.00000 0.00506 30 12F-1 0.00000 0.00000 0.00018 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 H 1S 0.11270 0.00000 0.00000 -0.07847 0.00000 36 2S 1.18179 0.00000 0.00000 0.28088 0.00000 37 3S -0.91333 0.00000 0.00000 0.99732 0.00000 38 4PX 0.00000 0.00475 0.00000 0.00000 0.03531 39 4PY 0.00000 0.00000 0.00475 0.00000 0.00000 40 4PZ 0.02295 0.00000 0.00000 -0.01940 0.00000 41 5PX 0.00000 -0.04313 0.00000 0.00000 -0.48173 42 5PY 0.00000 0.00000 -0.04313 0.00000 0.00000 43 5PZ -0.05837 0.00000 0.00000 0.45812 0.00000 44 6D 0 -0.00040 0.00000 0.00000 0.01574 0.00000 45 6D+1 0.00000 -0.00207 0.00000 0.00000 0.00353 46 6D-1 0.00000 0.00000 -0.00207 0.00000 0.00000 47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.56568 0.65852 0.65852 0.72483 0.94672 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.08836 0.03728 2 2S 0.00000 0.00000 0.00000 -0.15822 0.11900 3 3S 0.00000 0.00000 0.00000 -1.66407 0.81277 4 4S 0.00000 0.00000 0.00000 -0.18627 0.10478 5 5S 0.00000 0.00000 0.00000 3.97593 -1.80583 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY -0.01718 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 -0.08767 0.00232 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.07711 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 -0.63805 0.16088 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.01416 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.20296 -0.03625 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.14222 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 -1.29725 1.08051 18 10D 0 0.00000 0.00000 0.00000 -0.05742 -0.16678 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.15303 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.16318 0.00000 0.00000 22 10D-2 0.00000 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0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.17347 37 3S 0.03370 0.01094 38 4PX 0.00000 0.00000 0.00006 39 4PY 0.00000 0.00000 0.00000 0.00006 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00059 41 5PX 0.00000 0.00000 0.00017 0.00000 0.00000 42 5PY 0.00000 0.00000 0.00000 0.00017 0.00000 43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00064 44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PX 0.00121 42 5PY 0.00000 0.00121 43 5PZ 0.00000 0.00000 0.00189 44 6D 0 0.00000 0.00000 0.00000 0.00006 45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 46 6D-1 0.00002 47 6D+2 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.90299 0.95150 0.95150 0.00000 3 3S 1.14031 0.57015 0.57015 0.00000 4 4S 0.19218 0.09609 0.09609 0.00000 5 5S 0.68114 0.34057 0.34057 0.00000 6 6PX 1.96262 0.98131 0.98131 0.00000 7 6PY 1.96262 0.98131 0.98131 0.00000 8 6PZ 1.95541 0.97771 0.97771 0.00000 9 7PX 1.03417 0.51709 0.51709 0.00000 10 7PY 1.03417 0.51709 0.51709 0.00000 11 7PZ 0.72908 0.36454 0.36454 0.00000 12 8PX 0.39415 0.19707 0.19707 0.00000 13 8PY 0.39415 0.19707 0.19707 0.00000 14 8PZ 0.29290 0.14645 0.14645 0.00000 15 9PX 0.58651 0.29326 0.29326 0.00000 16 9PY 0.58651 0.29326 0.29326 0.00000 17 9PZ 0.28295 0.14147 0.14147 0.00000 18 10D 0 0.01254 0.00627 0.00627 0.00000 19 10D+1 0.00019 0.00010 0.00010 0.00000 20 10D-1 0.00019 0.00010 0.00010 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 0.02047 0.01023 0.01023 0.00000 24 11D+1 0.00065 0.00033 0.00033 0.00000 25 11D-1 0.00065 0.00033 0.00033 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 12F 0 0.00283 0.00141 0.00141 0.00000 29 12F+1 0.00018 0.00009 0.00009 0.00000 30 12F-1 0.00018 0.00009 0.00009 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 H 1S 0.21972 0.10986 0.10986 0.00000 36 2S 0.47112 0.23556 0.23556 0.00000 37 3S 0.06711 0.03355 0.03355 0.00000 38 4PX 0.00148 0.00074 0.00074 0.00000 39 4PY 0.00148 0.00074 0.00074 0.00000 40 4PZ 0.00777 0.00388 0.00388 0.00000 41 5PX 0.01891 0.00946 0.00946 0.00000 42 5PY 0.01891 0.00946 0.00946 0.00000 43 5PZ 0.02013 0.01006 0.01006 0.00000 44 6D 0 0.00139 0.00069 0.00069 0.00000 45 6D+1 0.00112 0.00056 0.00056 0.00000 46 6D-1 0.00112 0.00056 0.00056 0.00000 47 6D+2 0.00000 0.00000 0.00000 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.820435 0.349294 2 H 0.349294 0.480977 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl -0.169729 0.000000 2 H 0.169729 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.000000 0.000000 Electronic spatial extent (au): = 34.0008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2783 Tot= 1.2783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9806 YY= -13.9806 ZZ= -10.2958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2283 YY= -1.2283 ZZ= 2.4565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8280 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1785 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1785 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8335 YYYY= -15.8335 ZZZZ= -13.3346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2778 XXZZ= -5.6657 YYZZ= -5.6657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.008023744446D+00 E-N=-1.109892258116D+03 KE= 4.600984695133D+02 Symmetry A1 KE= 3.685826324360D+02 Symmetry A2 KE=-7.227976077913D-51 Symmetry B1 KE= 4.575791853864D+01 Symmetry B2 KE= 4.575791853864D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -104.846327 137.134496 2 O -10.572113 21.788671 3 O -8.039184 20.618986 4 O -8.037035 20.657824 5 O -8.037035 20.657824 6 O -1.113920 2.806258 7 O -0.621832 1.942904 8 O -0.475183 2.221135 9 O -0.475183 2.221135 10 V 0.123070 0.839388 11 V 0.328660 0.868037 12 V 0.490753 1.421116 13 V 0.490753 1.421116 14 V 0.496389 1.699347 15 V 0.565683 1.209374 16 V 0.565683 1.209374 17 V 0.658516 1.375111 18 V 0.658516 1.375111 19 V 0.724832 2.371065 20 V 0.946716 1.721249 21 V 1.073574 1.482519 22 V 1.073574 1.482519 23 V 1.491164 2.604461 24 V 2.158430 3.625486 25 V 2.195954 3.839376 26 V 2.195954 3.839376 27 V 2.236642 4.176370 28 V 2.236642 4.176370 29 V 2.339499 3.095143 30 V 2.339499 3.095143 31 V 2.408178 3.177000 32 V 2.408178 3.177000 33 V 2.434900 4.555573 34 V 2.544334 7.363088 35 V 2.544334 7.363088 36 V 2.598724 4.873444 37 V 2.598724 4.873444 38 V 2.741384 6.490098 39 V 3.208060 6.080663 40 V 3.574620 3.965820 41 V 3.574620 3.965820 42 V 3.948811 4.630136 43 V 3.948811 4.630136 44 V 4.304288 8.124795 45 V 4.394142 4.940495 46 V 4.394142 4.940495 47 V 4.729506 7.486402 48 V 6.251951 11.303824 Total kinetic energy from orbitals= 4.600984695133D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 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 Cl(35) 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 Wed Mar 27 19:27:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl1H1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0 ,1\Cl\H,1,1.28367324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1066 813\MP2=-460.342688\MP3=-460.3613995\PUHF=-460.1066813\PMP2-0=-460.342 688\MP4SDQ=-460.361268\CCSD=-460.360948\CCSD(T)=-460.3693196\RMSD=6.20 6e-09\PG=C*V [C*(H1Cl1)]\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 19:27:21 2019.