Entering Gaussian System, Link 0=g09 Input=Cl2.inp Output=Cl2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48938.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48939. 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 17:55:02 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 R Variables: R 2.01648 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 35 AtmWgt= 34.9688527 34.9688527 NucSpn= 3 3 AtZEff= 0.0000000 0.0000000 NQMom= -8.1650000 -8.1650000 NMagM= 0.8218740 0.8218740 AtZNuc= 17.0000000 17.0000000 Leave Link 101 at Wed Mar 27 17:55:02 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 17 0 0.000000 0.000000 2.016482 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] 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 17 0 0.000000 0.000000 1.008241 2 17 0 0.000000 0.000000 -1.008241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 Leave Link 202 at Wed Mar 27 17:55:02 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: 26 primitive shells out of 120 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 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 1.905299592714 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 1.905299592714 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 1.905299592714 0.9768000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 0.1625000000D+00 0.1000000000D+01 Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714 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 1.905299592714 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 1.905299592714 0.1022000000D+01 0.1000000000D+01 Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714 0.1301000000D+00 0.1000000000D+01 Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714 0.1046000000D+01 0.1000000000D+01 Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714 0.3440000000D+00 0.1000000000D+01 Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.905299592714 0.7060000000D+00 0.1000000000D+01 Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.905299592714 0.9768000000D+00 0.1000000000D+01 Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.905299592714 0.1625000000D+00 0.1000000000D+01 Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.905299592714 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 Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.905299592714 0.1022000000D+01 0.1000000000D+01 Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.905299592714 0.1301000000D+00 0.1000000000D+01 Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.905299592714 0.1046000000D+01 0.1000000000D+01 Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.905299592714 0.3440000000D+00 0.1000000000D+01 Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.905299592714 0.7060000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 188 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.8410911085 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 Wed Mar 27 17:55:02 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= 68 RedAO= T EigKep= 1.17D-02 NBF= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 Leave Link 302 at Wed Mar 27 17:55:03 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 17:55:03 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.30D-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= -918.105835722820 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Wed Mar 27 17:55:03 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=4804614. IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 LenX= 32790873 LenY= 32784348 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -918.948264469505 DIIS: error= 9.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -918.948264469505 IErMin= 1 ErrMin= 9.46D-02 ErrMax= 9.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01 IDIUse=3 WtCom= 5.42D-02 WtEn= 9.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.468 Goal= None Shift= 0.000 GapD= 0.468 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.31D-03 MaxDP=6.16D-02 OVMax= 5.13D-02 Cycle 2 Pass 1 IDiag 1: E= -918.996024763321 Delta-E= -0.047760293816 Rises=F Damp=F DIIS: error= 7.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -918.996024763321 IErMin= 2 ErrMin= 7.43D-03 ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.54D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02 Coeff-Com: 0.241D-01 0.976D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.223D-01 0.978D+00 Gap= 0.477 Goal= None Shift= 0.000 RMSDP=5.99D-04 MaxDP=5.91D-03 DE=-4.78D-02 OVMax= 1.67D-02 Cycle 3 Pass 1 IDiag 1: E= -918.998036772375 Delta-E= -0.002012009055 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -918.998036772375 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 2.78D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: -0.927D-02 0.195D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.894D-02 0.188D+00 0.821D+00 Gap= 0.477 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=2.35D-03 DE=-2.01D-03 OVMax= 6.91D-03 Cycle 4 Pass 1 IDiag 1: E= -918.998318374972 Delta-E= -0.000281602597 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -918.998318374972 IErMin= 4 ErrMin= 5.84D-04 ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 3.09D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: -0.996D-03-0.494D-01-0.104D-01 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.990D-03-0.492D-01-0.103D-01 0.106D+01 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=4.00D-05 MaxDP=4.84D-04 DE=-2.82D-04 OVMax= 1.34D-03 Cycle 5 Pass 1 IDiag 1: E= -918.998333915954 Delta-E= -0.000015540982 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -918.998333915954 IErMin= 5 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 9.61D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.809D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.807D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=1.29D-04 DE=-1.55D-05 OVMax= 5.88D-04 Cycle 6 Pass 1 IDiag 1: E= -918.998334727534 Delta-E= -0.000000811580 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -918.998334727534 IErMin= 6 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 4.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01 Coeff: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.12D-05 DE=-8.12D-07 OVMax= 6.12D-05 Cycle 7 Pass 1 IDiag 1: E= -918.998334740838 Delta-E= -0.000000013304 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -918.998334740838 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 9.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00 Coeff-Com: 0.126D+01 Coeff: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00 Coeff: 0.126D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=4.20D-06 DE=-1.33D-08 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: E= -918.998334741408 Delta-E= -0.000000000570 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -918.998334741408 IErMin= 8 ErrMin= 3.05D-07 ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01 Coeff-Com: -0.270D+00 0.123D+01 Coeff: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01 Coeff: -0.270D+00 0.123D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=4.52D-07 DE=-5.70D-10 OVMax= 1.35D-06 Cycle 9 Pass 1 IDiag 1: E= -918.998334741416 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -918.998334741416 IErMin= 9 ErrMin= 4.70D-08 ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 2.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01 Coeff-Com: 0.771D-01-0.419D+00 0.135D+01 Coeff: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01 Coeff: 0.771D-01-0.419D+00 0.135D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=6.28D-08 DE=-7.96D-12 OVMax= 2.19D-07 SCF Done: E(ROHF) = -918.998334741 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.189090395025D+02 PE=-2.339798540462D+03 EE= 4.260500751092D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 17:55:04 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= 1.30D-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 5.26D-06 Largest core mixing into a valence orbital is 2.39D-06 Largest valence mixing into a core orbital is 5.26D-06 Largest core mixing into a valence orbital is 2.39D-06 Range of M.O.s used for correlation: 3 68 NBasis= 68 NAE= 17 NBE= 17 NFC= 2 NFV= 0 NROrb= 66 NOA= 15 NOB= 15 NVA= 51 NVB= 51 Singles contribution to E2= -0.5006468949D-15 Leave Link 801 at Wed Mar 27 17:55:04 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 15 LenV= 33212297 LASXX= 228633 LTotXX= 228633 LenRXX= 482781 LTotAB= 254148 MaxLAS= 1711710 LenRXY= 0 NonZer= 711414 LenScr= 1572864 LnRSAI= 1711710 LnScr1= 2949120 LExtra= 0 Total= 6716475 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 15. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 15 LenV= 33212297 LASXX= 228633 LTotXX= 228633 LenRXX= 380158 LTotAB= 151525 MaxLAS= 1711710 LenRXY= 0 NonZer= 608791 LenScr= 1441792 LnRSAI= 1711710 LnScr1= 2949120 LExtra= 0 Total= 6482780 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 15. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1867967191D-01 E2= -0.5679983796D-01 alpha-beta T2 = 0.1052285006D+00 E2= -0.3309587843D+00 beta-beta T2 = 0.1867967191D-01 E2= -0.5679983796D-01 ANorm= 0.1068919007D+01 E2 = -0.4445584602D+00 EUMP2 = -0.91944289320164D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.91899833474D+03 E(PMP2)= -0.91944289320D+03 Leave Link 804 at Wed Mar 27 17:55:06 2019, MaxMem= 33554432 cpu: 1.8 (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=4702969. 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= 2346 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= 660 NAB= 225 NAA= 105 NBB= 105. DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. MP4(R+Q)= 0.42442997D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2713344D-01 conv= 1.00D-05. RLE energy= -0.4324870441 E3= -0.30034648D-01 EROMP3= -0.91947292785D+03 E4(SDQ)= 0.58083556D-03 ROMP4(SDQ)= -0.91947234701D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.43215011 E(Corr)= -919.43048485 NORM(A)= 0.10640254D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 5.2809395D-01 conv= 1.00D-05. RLE energy= -0.4429402267 DE(Corr)= -0.46190918 E(CORR)= -919.46024392 Delta=-2.98D-02 NORM(A)= 0.10677063D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 3.7636268D-01 conv= 1.00D-05. RLE energy= -0.4572664413 DE(Corr)= -0.46509130 E(CORR)= -919.46342604 Delta=-3.18D-03 NORM(A)= 0.10737097D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 2.1571613D-01 conv= 1.00D-05. RLE energy= -0.4741172555 DE(Corr)= -0.46854681 E(CORR)= -919.46688155 Delta=-3.46D-03 NORM(A)= 0.10822807D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 1.7891514D-02 conv= 1.00D-05. RLE energy= -0.4724614484 DE(Corr)= -0.47346133 E(CORR)= -919.47179607 Delta=-4.91D-03 NORM(A)= 0.10815422D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 1.0206666D-02 conv= 1.00D-05. RLE energy= -0.4732195444 DE(Corr)= -0.47300092 E(CORR)= -919.47133567 Delta= 4.60D-04 NORM(A)= 0.10819731D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 9.0832442D-04 conv= 1.00D-05. RLE energy= -0.4732082165 DE(Corr)= -0.47321210 E(CORR)= -919.47154684 Delta=-2.11D-04 NORM(A)= 0.10819724D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 2.9697819D-04 conv= 1.00D-05. RLE energy= -0.4732112400 DE(Corr)= -0.47321133 E(CORR)= -919.47154607 Delta= 7.72D-07 NORM(A)= 0.10819734D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 9.8614019D-05 conv= 1.00D-05. RLE energy= -0.4732108361 DE(Corr)= -0.47321071 E(CORR)= -919.47154545 Delta= 6.12D-07 NORM(A)= 0.10819734D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 3.6605371D-05 conv= 1.00D-05. RLE energy= -0.4732110753 DE(Corr)= -0.47321094 E(CORR)= -919.47154568 Delta=-2.23D-07 NORM(A)= 0.10819735D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 660 NAB= 225 NAA= 105 NBB= 105. Norm of the A-vectors is 7.6103677D-06 conv= 1.00D-05. RLE energy= -0.4732110641 DE(Corr)= -0.47321104 E(CORR)= -919.47154578 Delta=-9.92D-08 NORM(A)= 0.10819735D+01 CI/CC converged in 11 iterations to DelEn=-9.92D-08 Conv= 1.00D-07 ErrA1= 7.61D-06 Conv= 1.00D-05 Largest amplitude= 9.74D-02 Time for triples= 76.39 seconds. T4(CCSD)= -0.19152929D-01 T5(CCSD)= 0.20909134D-03 CCSD(T)= -0.91949048961D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 18:06:17 2019, MaxMem= 33554432 cpu: 91.9 (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) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749 Alpha occ. eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438 Alpha occ. eigenvalues -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553 Alpha occ. eigenvalues -- -0.44599 -0.44599 Alpha virt. eigenvalues -- 0.03265 0.39717 0.42575 0.46142 0.46142 Alpha virt. eigenvalues -- 0.50084 0.50084 0.51428 0.51428 0.54211 Alpha virt. eigenvalues -- 0.57833 0.57833 0.68931 0.68931 0.78575 Alpha virt. eigenvalues -- 0.84492 0.90744 0.90744 1.29851 2.08103 Alpha virt. eigenvalues -- 2.11384 2.11384 2.13856 2.13856 2.22158 Alpha virt. eigenvalues -- 2.22158 2.23301 2.23301 2.26078 2.26078 Alpha virt. eigenvalues -- 2.26417 2.26417 2.29163 2.36099 2.36099 Alpha virt. eigenvalues -- 2.40022 2.40022 2.51931 2.51931 2.52458 Alpha virt. eigenvalues -- 2.52940 2.54226 2.54226 2.56003 2.56003 Alpha virt. eigenvalues -- 2.76634 3.07595 3.07595 4.03420 4.55413 Alpha virt. eigenvalues -- 5.20007 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749 1 1 Cl 1S 0.70678 0.70678 -0.19882 -0.19885 -0.00115 2 2S 0.00136 0.00137 0.69239 0.69222 0.00469 3 3S 0.00009 0.00011 -0.00474 -0.00516 -0.00005 4 4S -0.00026 -0.00028 0.05568 0.05618 -0.00064 5 5S -0.00003 -0.00003 0.00148 0.00088 0.00017 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00005 -0.00005 -0.00350 -0.00348 0.68720 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00002 -0.00005 0.00011 0.00139 -0.00434 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00003 0.00004 -0.00093 -0.00128 0.04298 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 0.00001 -0.00006 0.00012 0.00153 18 10D 0 0.00001 0.00000 0.00065 0.00061 -0.00069 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00001 0.00002 -0.00027 -0.00109 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 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 0.00000 -0.00001 -0.00008 0.00024 0.00021 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 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 Cl 1S 0.70678 -0.70678 -0.19882 0.19885 -0.00115 36 2S 0.00136 -0.00137 0.69239 -0.69222 0.00469 37 3S 0.00009 -0.00011 -0.00474 0.00516 -0.00005 38 4S -0.00026 0.00028 0.05568 -0.05618 -0.00064 39 5S -0.00003 0.00003 0.00148 -0.00088 0.00017 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ 0.00005 -0.00005 0.00350 -0.00348 -0.68720 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ 0.00002 -0.00005 -0.00011 0.00139 0.00434 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ -0.00003 0.00004 0.00093 -0.00128 -0.04298 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ -0.00001 0.00001 0.00006 0.00012 -0.00153 52 10D 0 0.00001 0.00000 0.00065 -0.00061 -0.00069 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 -0.00001 -0.00002 -0.00027 0.00109 0.00000 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 -0.00001 0.00008 0.00024 -0.00021 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438 1 1 Cl 1S -0.00112 0.00000 0.00000 0.00000 0.00000 2 2S 0.00463 0.00000 0.00000 0.00000 0.00000 3 3S -0.00016 0.00000 0.00000 0.00000 0.00000 4 4S -0.00141 0.00000 0.00000 0.00000 0.00000 5 5S 0.00305 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.68850 0.00000 0.00000 0.68850 7 6PY 0.00000 0.00000 0.68850 0.68850 0.00000 8 6PZ 0.68715 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 -0.00335 0.00000 0.00000 -0.00361 10 7PY 0.00000 0.00000 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0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 11D-2 0.00000 62 12F 0 0.00000 0.00056 63 12F+1 0.00000 0.00000 0.00029 64 12F-1 0.00000 0.00000 0.00000 0.00029 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 12F-2 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 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 1.90423 0.95211 0.95211 0.00000 3 3S 1.17860 0.58930 0.58930 0.00000 4 4S 0.19547 0.09774 0.09774 0.00000 5 5S 0.67727 0.33863 0.33863 0.00000 6 6PX 1.96377 0.98189 0.98189 0.00000 7 6PY 1.96377 0.98189 0.98189 0.00000 8 6PZ 1.95126 0.97563 0.97563 0.00000 9 7PX 1.08140 0.54070 0.54070 0.00000 10 7PY 1.08140 0.54070 0.54070 0.00000 11 7PZ 0.63054 0.31527 0.31527 0.00000 12 8PX 0.40749 0.20375 0.20375 0.00000 13 8PY 0.40749 0.20375 0.20375 0.00000 14 8PZ 0.22494 0.11247 0.11247 0.00000 15 9PX 0.53113 0.26556 0.26556 0.00000 16 9PY 0.53113 0.26556 0.26556 0.00000 17 9PZ 0.19472 0.09736 0.09736 0.00000 18 10D 0 0.00899 0.00450 0.00450 0.00000 19 10D+1 0.00209 0.00105 0.00105 0.00000 20 10D-1 0.00209 0.00105 0.00105 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 0.03050 0.01525 0.01525 0.00000 24 11D+1 0.01263 0.00632 0.00632 0.00000 25 11D-1 0.01263 0.00632 0.00632 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 0.00349 0.00175 0.00175 0.00000 29 12F+1 0.00148 0.00074 0.00074 0.00000 30 12F-1 0.00148 0.00074 0.00074 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 Cl 1S 1.99998 0.99999 0.99999 0.00000 36 2S 1.90423 0.95211 0.95211 0.00000 37 3S 1.17860 0.58930 0.58930 0.00000 38 4S 0.19547 0.09774 0.09774 0.00000 39 5S 0.67727 0.33863 0.33863 0.00000 40 6PX 1.96377 0.98189 0.98189 0.00000 41 6PY 1.96377 0.98189 0.98189 0.00000 42 6PZ 1.95126 0.97563 0.97563 0.00000 43 7PX 1.08140 0.54070 0.54070 0.00000 44 7PY 1.08140 0.54070 0.54070 0.00000 45 7PZ 0.63054 0.31527 0.31527 0.00000 46 8PX 0.40749 0.20375 0.20375 0.00000 47 8PY 0.40749 0.20375 0.20375 0.00000 48 8PZ 0.22494 0.11247 0.11247 0.00000 49 9PX 0.53113 0.26556 0.26556 0.00000 50 9PY 0.53113 0.26556 0.26556 0.00000 51 9PZ 0.19472 0.09736 0.09736 0.00000 52 10D 0 0.00899 0.00450 0.00450 0.00000 53 10D+1 0.00209 0.00105 0.00105 0.00000 54 10D-1 0.00209 0.00105 0.00105 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.03050 0.01525 0.01525 0.00000 58 11D+1 0.01263 0.00632 0.00632 0.00000 59 11D-1 0.01263 0.00632 0.00632 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00349 0.00175 0.00175 0.00000 63 12F+1 0.00148 0.00074 0.00074 0.00000 64 12F-1 0.00148 0.00074 0.00074 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.903804 0.096196 2 Cl 0.096196 16.903804 Atomic-Atomic Spin Densities. 1 2 1 Cl 0.000000 0.000000 2 Cl 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Cl 0.000000 0.000000 2 Cl 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 Cl 0.000000 0.000000 2 Cl 0.000000 0.000000 Electronic spatial extent (au): = 177.7313 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= -25.4840 YY= -25.4840 ZZ= -22.0748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1364 YY= -1.1364 ZZ= 2.2728 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= -28.1587 YYYY= -28.1587 ZZZZ= -151.9767 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3862 XXZZ= -35.0670 YYZZ= -35.0670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.584109110850D+01 E-N=-2.339798540438D+03 KE= 9.189090395025D+02 Symmetry AG KE= 3.693633961662D+02 Symmetry B1G KE= 1.713466456983D-34 Symmetry B2G KE= 4.634991950044D+01 Symmetry B3G KE= 4.634991950044D+01 Symmetry AU KE= 3.793149494953D-34 Symmetry B1U KE= 3.656660041891D+02 Symmetry B2U KE= 4.558990007316D+01 Symmetry B3U KE= 4.558990007316D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -104.899552 137.135950 2 (SGU)--O -104.899550 137.135845 3 (SGG)--O -10.620530 21.795021 4 (SGU)--O -10.620379 21.796866 5 (SGG)--O -8.087485 20.607015 6 (SGU)--O -8.087268 20.610818 7 (PIU)--O -8.084390 20.667018 8 (PIU)--O -8.084390 20.667018 9 (PIG)--O -8.084383 20.667565 10 (PIG)--O -8.084383 20.667565 11 (SGG)--O -1.210472 2.776539 12 (SGU)--O -1.017450 3.289473 13 (SGG)--O -0.591417 2.367173 14 (PIU)--O -0.565526 2.127932 15 (PIU)--O -0.565526 2.127932 16 (PIG)--O -0.445988 2.507395 17 (PIG)--O -0.445988 2.507395 18 (SGU)--V 0.032650 2.523068 19 (SGG)--V 0.397172 0.944690 20 (SGU)--V 0.425752 1.727979 21 (PIU)--V 0.461419 1.249697 22 (PIU)--V 0.461419 1.249697 23 (PIU)--V 0.500836 1.493655 24 (PIU)--V 0.500836 1.493655 25 (PIG)--V 0.514281 1.404012 26 (PIG)--V 0.514281 1.404012 27 (SGG)--V 0.542110 2.134364 28 (DLTG)--V 0.578333 1.295451 29 (DLTG)--V 0.578333 1.295451 30 (DLTU)--V 0.689311 1.484982 31 (DLTU)--V 0.689311 1.484982 32 (SGU)--V 0.785745 2.653812 33 (SGG)--V 0.844919 2.392022 34 (PIG)--V 0.907440 1.802566 35 (PIG)--V 0.907440 1.802566 36 (SGU)--V 1.298510 2.995734 37 (SGG)--V 2.081032 3.313555 38 (PIU)--V 2.113837 3.364481 39 (PIU)--V 2.113837 3.364481 40 (DLTG)--V 2.138562 3.840533 41 (DLTG)--V 2.138562 3.840533 42 (PIU)--V 2.221581 4.341991 43 (PIU)--V 2.221581 4.341991 44 (DLTU)--V 2.233012 4.075058 45 (DLTU)--V 2.233012 4.075058 46 (DLTG)--V 2.260775 3.365354 47 (DLTG)--V 2.260775 3.365354 48 (PIG)--V 2.264174 4.065358 49 (PIG)--V 2.264174 4.065358 50 (SGU)--V 2.291628 4.465683 51 (PHIU)--V 2.360990 3.155626 52 (PHIU)--V 2.360990 3.155626 53 (PHIG)--V 2.400216 3.198630 54 (PHIG)--V 2.400216 3.198630 55 (PIU)--V 2.519310 8.103619 56 (PIU)--V 2.519310 8.103619 57 (SGU)--V 2.524584 5.777458 58 (SGG)--V 2.529404 8.588258 59 (DLTU)--V 2.542260 3.473331 60 (DLTU)--V 2.542260 3.473331 61 (PIG)--V 2.560026 8.011152 62 (PIG)--V 2.560026 8.011152 63 (SGG)--V 2.766340 5.186579 64 (PIG)--V 3.075945 4.681291 65 (PIG)--V 3.075945 4.681291 66 (SGU)--V 4.034205 8.072195 67 (SGG)--V 4.554131 13.831563 68 (SGU)--V 5.200066 14.647052 Total kinetic energy from orbitals= 9.189090395025D+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 Cl(35) 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 18:06:17 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl2\LOOS\27-Mar-2019\0\\ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1 \Cl\Cl,1,2.01648224\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.9983 347\MP2=-919.4428932\MP3=-919.4729279\PUHF=-918.9983347\PMP2-0=-919.44 28932\MP4SDQ=-919.472347\CCSD=-919.4715458\CCSD(T)=-919.4904896\RMSD=5 .195e-09\PG=D*H [C*(Cl1.Cl1)]\\@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 1 minutes 35.6 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 18:06:17 2019.