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/41496/Gau-39890.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39891. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:53:17 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 Mon Mar 25 23:53:17 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 Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 100 were deleted. AO basis set (Overlap normalization): Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 0.1938000000D+00 0.1000000000D+01 Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 1.905299592714 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 1.905299592714 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.905299592714 0.1620000000D+00 0.1000000000D+01 Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.905299592714 0.6000000000D+00 0.1000000000D+01 Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -1.905299592714 0.1279000000D+06 0.2408031561D-03 0.1917000000D+05 0.1868281399D-02 0.4363000000D+04 0.9694154040D-02 0.1236000000D+04 0.3925828587D-01 0.4036000000D+03 0.1257356400D+00 0.1457000000D+03 0.2988351996D+00 0.5681000000D+02 0.4208754485D+00 0.2323000000D+02 0.2365405891D+00 0.6644000000D+01 0.2173229091D-01 Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -1.905299592714 0.4363000000D+04 -0.5509651144D-04 0.1236000000D+04 -0.1827052095D-03 0.4036000000D+03 -0.3349963673D-02 0.1457000000D+03 -0.1551112657D-01 0.5681000000D+02 -0.8105480450D-01 0.2323000000D+02 -0.6242986825D-01 0.6644000000D+01 0.5017502668D+00 0.2575000000D+01 0.6035924775D+00 Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -1.905299592714 0.4363000000D+04 -0.8775576945D-05 0.1236000000D+04 0.3255402581D-04 0.1457000000D+03 0.1779675118D-02 0.5681000000D+02 0.5055938978D-02 0.2323000000D+02 0.1351339040D-01 0.6644000000D+01 -0.1324943422D+00 0.2575000000D+01 -0.4360576759D+00 0.5371000000D+00 0.1237601371D+01 Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -1.905299592714 0.1938000000D+00 0.1000000000D+01 Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -1.905299592714 0.4176000000D+03 0.5264464995D-02 0.9833000000D+02 0.3986808520D-01 0.3104000000D+02 0.1648068774D+00 0.1119000000D+02 0.3876806852D+00 0.4249000000D+01 0.4575650195D+00 0.1624000000D+01 0.1513597742D+00 Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -1.905299592714 0.9833000000D+02 0.1400555738D-03 0.3104000000D+02 -0.3104349717D-02 0.1119000000D+02 -0.7983955198D-02 0.4249000000D+01 -0.4288879095D-01 0.1624000000D+01 0.1968140533D+00 0.5322000000D+00 0.8722929134D+00 Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -1.905299592714 0.1620000000D+00 0.1000000000D+01 Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -1.905299592714 0.6000000000D+00 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 36 basis functions, 142 primitive gaussians, 38 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 Mon Mar 25 23:53:18 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. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T EigKep= 5.37D-02 NBF= 9 1 4 4 1 9 4 4 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4 Leave Link 302 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:53:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -918.058529251770 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) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Mar 25 23:53:18 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=1111012. IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865 LenX= 33465865 LenY= 33463980 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -918.937474776071 DIIS: error= 6.85D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -918.937474776071 IErMin= 1 ErrMin= 6.85D-02 ErrMax= 6.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-02 BMatP= 8.29D-02 IDIUse=3 WtCom= 3.15D-01 WtEn= 6.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.472 Goal= None Shift= 0.000 GapD= 0.472 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.71D-03 MaxDP=2.33D-02 OVMax= 1.10D-02 Cycle 2 Pass 1 IDiag 1: E= -918.959729201021 Delta-E= -0.022254424951 Rises=F Damp=F DIIS: error= 5.97D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -918.959729201021 IErMin= 2 ErrMin= 5.97D-03 ErrMax= 5.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 8.29D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02 Coeff-Com: 0.284D-01 0.972D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.267D-01 0.973D+00 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=7.44D-03 DE=-2.23D-02 OVMax= 1.28D-02 Cycle 3 Pass 1 IDiag 1: E= -918.960823268707 Delta-E= -0.001094067686 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -918.960823268707 IErMin= 3 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: -0.100D-01 0.193D+00 0.817D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.978D-02 0.188D+00 0.822D+00 Gap= 0.478 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=1.98D-03 DE=-1.09D-03 OVMax= 1.06D-03 Cycle 4 Pass 1 IDiag 1: E= -918.960941033184 Delta-E= -0.000117764477 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -918.960941033184 IErMin= 4 ErrMin= 3.71D-04 ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.158D-02-0.801D-01-0.194D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.158D-02-0.798D-01-0.194D+00 0.127D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=3.74D-04 DE=-1.18D-04 OVMax= 9.12D-04 Cycle 5 Pass 1 IDiag 1: E= -918.960946024013 Delta-E= -0.000004990829 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -918.960946024013 IErMin= 5 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 Coeff: 0.128D-03 0.274D-02 0.184D-03-0.871D-01 0.108D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=3.16D-05 DE=-4.99D-06 OVMax= 5.50D-05 Cycle 6 Pass 1 IDiag 1: E= -918.960946059657 Delta-E= -0.000000035644 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -918.960946059657 IErMin= 6 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-10 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 Coeff: -0.753D-04 0.199D-02 0.533D-02-0.268D-01-0.655D-01 0.109D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.32D-05 DE=-3.56D-08 OVMax= 6.74D-06 Cycle 7 Pass 1 IDiag 1: E= -918.960946060623 Delta-E= -0.000000000966 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -918.960946060623 IErMin= 7 ErrMin= 6.16D-07 ErrMax= 6.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-12 BMatP= 5.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 Coeff-Com: 0.111D+01 Coeff: 0.489D-05-0.198D-03-0.381D-03 0.341D-02-0.174D-01-0.989D-01 Coeff: 0.111D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.57D-06 DE=-9.66D-10 OVMax= 9.17D-07 Cycle 8 Pass 1 IDiag 1: E= -918.960946060641 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -918.960946060641 IErMin= 8 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 8.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 Coeff-Com: -0.185D+00 0.117D+01 Coeff: -0.356D-06 0.193D-04 0.287D-04-0.385D-03 0.324D-02 0.940D-02 Coeff: -0.185D+00 0.117D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.33D-08 DE=-1.71D-11 OVMax= 5.46D-08 Cycle 9 Pass 1 IDiag 1: E= -918.960946060641 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.91D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -918.960946060641 IErMin= 9 ErrMin= 3.91D-09 ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-16 BMatP= 5.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 Coeff-Com: 0.253D-01-0.203D+00 0.118D+01 Coeff: 0.356D-07-0.212D-05-0.375D-05 0.495D-04-0.452D-03-0.102D-02 Coeff: 0.253D-01-0.203D+00 0.118D+01 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.06D-09 MaxDP=1.20D-08 DE=-4.55D-13 OVMax= 6.59D-09 SCF Done: E(ROHF) = -918.960946061 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.9999 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 9.190747799908D+02 PE=-2.339903072157D+03 EE= 4.260262549967D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.2 (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= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 3.15D-04 Largest core mixing into a valence orbital is 2.15D-04 Largest valence mixing into a core orbital is 3.15D-04 Largest core mixing into a valence orbital is 2.15D-04 Range of M.O.s used for correlation: 11 36 NBasis= 36 NAE= 17 NBE= 17 NFC= 10 NFV= 0 NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19 Singles contribution to E2= -0.1879726776D-16 Leave Link 801 at Mon Mar 25 23:53:19 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= 4 MOrb= 7 LenV= 33344091 LASXX= 6117 LTotXX= 6117 LenRXX= 13659 LTotAB= 7542 MaxLAS= 77714 LenRXY= 0 NonZer= 19776 LenScr= 720896 LnRSAI= 77714 LnScr1= 720896 LExtra= 0 Total= 1533165 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33344091 LASXX= 6117 LTotXX= 6117 LenRXX= 10204 LTotAB= 4087 MaxLAS= 77714 LenRXY= 0 NonZer= 16321 LenScr= 720896 LnRSAI= 77714 LnScr1= 720896 LExtra= 0 Total= 1529710 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1346980953D-01 E2= -0.3548868901D-01 alpha-beta T2 = 0.7709378789D-01 E2= -0.1999699650D+00 beta-beta T2 = 0.1346980953D-01 E2= -0.3548868901D-01 ANorm= 0.1050729940D+01 E2 = -0.2709473430D+00 EUMP2 = -0.91923189340364D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91923189340D+03 Leave Link 804 at Mon Mar 25 23:53:19 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 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=1046801. 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.30502801D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.7250537D-02 conv= 1.00D-05. RLE energy= -0.2650789093 E3= -0.24504449D-01 EROMP3= -0.91925639785D+03 E4(SDQ)= -0.10915661D-02 ROMP4(SDQ)= -0.91925748942D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26494899 E(Corr)= -919.22589505 NORM(A)= 0.10482630D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6910416D-01 conv= 1.00D-05. RLE energy= -0.2720060915 DE(Corr)= -0.28910077 E(CORR)= -919.25004683 Delta=-2.42D-02 NORM(A)= 0.10508625D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.8911490D-01 conv= 1.00D-05. RLE energy= -0.2794572304 DE(Corr)= -0.29066405 E(CORR)= -919.25161011 Delta=-1.56D-03 NORM(A)= 0.10542132D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.0510099D-01 conv= 1.00D-05. RLE energy= -0.2946625283 DE(Corr)= -0.29240114 E(CORR)= -919.25334720 Delta=-1.74D-03 NORM(A)= 0.10620719D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2704308D-02 conv= 1.00D-05. RLE energy= -0.2961926867 DE(Corr)= -0.29611002 E(CORR)= -919.25705608 Delta=-3.71D-03 NORM(A)= 0.10630135D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.1648064D-03 conv= 1.00D-05. RLE energy= -0.2965580384 DE(Corr)= -0.29646991 E(CORR)= -919.25741597 Delta=-3.60D-04 NORM(A)= 0.10632494D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.1479118D-04 conv= 1.00D-05. RLE energy= -0.2965607117 DE(Corr)= -0.29655944 E(CORR)= -919.25750550 Delta=-8.95D-05 NORM(A)= 0.10632562D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.2786652D-04 conv= 1.00D-05. RLE energy= -0.2965605256 DE(Corr)= -0.29656079 E(CORR)= -919.25750685 Delta=-1.35D-06 NORM(A)= 0.10632552D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.9179185D-05 conv= 1.00D-05. RLE energy= -0.2965602916 DE(Corr)= -0.29656023 E(CORR)= -919.25750629 Delta= 5.66D-07 NORM(A)= 0.10632550D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6622364D-05 conv= 1.00D-05. RLE energy= -0.2965604102 DE(Corr)= -0.29656036 E(CORR)= -919.25750642 Delta=-1.35D-07 NORM(A)= 0.10632550D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.7871744D-06 conv= 1.00D-05. RLE energy= -0.2965603540 DE(Corr)= -0.29656035 E(CORR)= -919.25750641 Delta= 1.10D-08 NORM(A)= 0.10632550D+01 CI/CC converged in 11 iterations to DelEn= 1.10D-08 Conv= 1.00D-07 ErrA1= 6.79D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 13 13 18 18 -0.110911D+00 Largest amplitude= 1.11D-01 Time for triples= 5.44 seconds. T4(CCSD)= -0.65035530D-02 T5(CCSD)= 0.10385113D-03 CCSD(T)= -0.91926390611D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:53:43 2019, MaxMem= 33554432 cpu: 11.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 Alpha occ. eigenvalues -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 Alpha occ. eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 Alpha occ. eigenvalues -- -0.44772 -0.44772 Alpha virt. eigenvalues -- 0.03141 0.62194 0.67900 0.70381 0.70381 Alpha virt. eigenvalues -- 0.75869 0.75869 0.76329 0.78612 0.78612 Alpha virt. eigenvalues -- 0.91563 0.91563 0.96425 0.97241 0.97241 Alpha virt. eigenvalues -- 1.05859 1.16210 1.16210 1.62344 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -104.89523-104.89523 -10.61948 -10.61937 -8.08757 1 1 Cl 1S 0.70812 0.70812 -0.19748 -0.19744 -0.00127 2 2S -0.00354 -0.00351 0.73284 0.73325 0.00467 3 3S 0.00053 0.00062 0.02436 0.02549 -0.00066 4 4S -0.00027 -0.00049 -0.00626 -0.01001 0.00023 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00004 -0.00004 -0.00417 -0.00415 0.70626 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.00084 -0.00072 0.00228 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00014 0.00027 0.00261 0.00034 14 8D 0 0.00000 -0.00002 -0.00009 -0.00011 -0.00043 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 Cl 1S 0.70812 -0.70812 -0.19748 0.19744 -0.00127 20 2S -0.00354 0.00351 0.73284 -0.73325 0.00467 21 3S 0.00053 -0.00062 0.02436 -0.02549 -0.00066 22 4S -0.00027 0.00049 -0.00626 0.01001 0.00023 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00004 -0.00004 0.00417 -0.00415 -0.70626 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00084 -0.00072 -0.00228 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00014 -0.00027 0.00261 -0.00034 32 8D 0 0.00000 0.00002 -0.00009 0.00011 -0.00043 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 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 -- -8.08736 -8.08216 -8.08216 -8.08215 -8.08215 1 1 Cl 1S -0.00124 0.00000 0.00000 0.00000 0.00000 2 2S 0.00454 0.00000 0.00000 0.00000 0.00000 3 3S -0.00057 0.00000 0.00000 0.00000 0.00000 4 4S 0.00019 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.70697 0.70700 0.00000 6 5PY 0.00000 0.70697 0.00000 0.00000 0.70700 7 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00013 0.00001 0.00000 9 6PY 0.00000 0.00013 0.00000 0.00000 0.00001 10 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00091 0.00126 0.00000 12 7PY 0.00000 0.00091 0.00000 0.00000 0.00126 13 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00021 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.00021 -0.00026 0.00000 16 8D-1 0.00000 -0.00021 0.00000 0.00000 -0.00026 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 2 Cl 1S 0.00124 0.00000 0.00000 0.00000 0.00000 20 2S -0.00454 0.00000 0.00000 0.00000 0.00000 21 3S 0.00057 0.00000 0.00000 0.00000 0.00000 22 4S -0.00019 0.00000 0.00000 0.00000 0.00000 23 5PX 0.00000 0.00000 0.70697 -0.70700 0.00000 24 5PY 0.00000 0.70697 0.00000 0.00000 -0.70700 25 5PZ 0.70640 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00013 -0.00001 0.00000 27 6PY 0.00000 0.00013 0.00000 0.00000 -0.00001 28 6PZ 0.00201 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00091 -0.00126 0.00000 30 7PY 0.00000 0.00091 0.00000 0.00000 -0.00126 31 7PZ 0.00033 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00021 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00021 -0.00026 0.00000 34 8D-1 0.00000 0.00021 0.00000 0.00000 -0.00026 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -1.21558 -1.02011 -0.59173 -0.56610 -0.56610 1 1 Cl 1S 0.05642 0.06067 0.01570 0.00000 0.00000 2 2S -0.20242 -0.21865 -0.05751 0.00000 0.00000 3 3S 0.33965 0.37134 0.09925 0.00000 0.00000 4 4S 0.33830 0.42861 0.17404 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 6 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 7 5PZ 0.04235 -0.03129 -0.18723 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 9 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 10 6PZ -0.09274 0.07060 0.44803 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 12 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 13 7PZ -0.02984 0.02341 0.26115 0.00000 0.00000 14 8D 0 0.03226 -0.01096 -0.06885 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.03251 16 8D-1 0.00000 0.00000 0.00000 -0.03251 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 2 Cl 1S 0.05642 -0.06067 0.01570 0.00000 0.00000 20 2S -0.20242 0.21865 -0.05751 0.00000 0.00000 21 3S 0.33965 -0.37134 0.09925 0.00000 0.00000 22 4S 0.33830 -0.42861 0.17404 0.00000 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 -0.18510 24 5PY 0.00000 0.00000 0.00000 -0.18510 0.00000 25 5PZ -0.04235 -0.03129 0.18723 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.45061 27 6PY 0.00000 0.00000 0.00000 0.45061 0.00000 28 6PZ 0.09274 0.07060 -0.44803 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.30723 30 7PY 0.00000 0.00000 0.00000 0.30723 0.00000 31 7PZ 0.02984 0.02341 -0.26115 0.00000 0.00000 32 8D 0 0.03226 0.01096 -0.06885 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.03251 34 8D-1 0.00000 0.00000 0.00000 0.03251 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.44772 -0.44772 0.03141 0.62194 0.67900 1 1 Cl 1S 0.00000 0.00000 -0.01878 0.00280 -0.01984 2 2S 0.00000 0.00000 0.08245 0.02454 0.02039 3 3S 0.00000 0.00000 -0.10301 0.07627 -0.22213 4 4S 0.00000 0.00000 -0.41101 0.02403 -0.26902 5 5PX -0.19878 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.19878 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.18465 0.10513 0.21367 8 6PX 0.49196 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.49196 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.44226 -0.50077 -0.82474 11 7PX 0.38507 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.38507 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.70908 0.59213 1.21298 14 8D 0 0.00000 0.00000 0.05332 0.47546 -0.07032 15 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.01271 0.00000 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 2 Cl 1S 0.00000 0.00000 0.01878 0.00280 0.01984 20 2S 0.00000 0.00000 -0.08245 0.02454 -0.02039 21 3S 0.00000 0.00000 0.10301 0.07627 0.22213 22 4S 0.00000 0.00000 0.41101 0.02403 0.26902 23 5PX 0.19878 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.19878 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.18465 -0.10513 0.21367 26 6PX -0.49196 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00000 -0.49196 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.44226 0.50077 -0.82474 29 7PX -0.38507 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00000 -0.38507 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.70908 -0.59213 1.21298 32 8D 0 0.00000 0.00000 -0.05332 0.47546 0.07032 33 8D+1 0.01271 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.01271 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGG)--V Eigenvalues 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0.01690 0.03131 0.00000 0.00000 1.03566 26 6PX 0.00000 0.00000 -0.18110 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.18110 0.00000 28 6PZ -0.03915 -0.07687 0.00000 0.00000 -0.08698 29 7PX 0.00000 0.00000 -0.13188 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.13188 0.00000 31 7PZ -0.02455 -0.04536 0.00000 0.00000 -0.05043 32 8D 0 0.00005 -0.00577 0.00000 0.00000 -0.01415 33 8D+1 0.00000 0.00000 -0.00315 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 -0.00315 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.44508 27 6PY 0.00000 0.44508 28 6PZ 0.00000 0.00000 0.21432 29 7PX 0.32788 0.00000 0.00000 0.24267 30 7PY 0.00000 0.32788 0.00000 0.00000 0.24267 31 7PZ 0.00000 0.00000 0.12142 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.03461 0.00000 0.00000 33 8D+1 0.00840 0.00000 0.00000 0.00510 0.00000 34 8D-1 0.00000 0.00840 0.00000 0.00000 0.00510 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.06964 32 8D 0 0.01920 0.00590 33 8D+1 0.00000 0.00000 0.00122 34 8D-1 0.00000 0.00000 0.00000 0.00122 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.17592 2 2S -0.17685 2.33374 3 3S -0.00360 -0.03943 0.52871 4 4S 0.00468 -0.11327 0.49085 0.65716 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14687 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02362 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 20 2S 0.00000 0.00000 0.00001 0.00078 0.00000 21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000 22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000 32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 2.14687 7 5PZ 0.00000 2.07132 8 6PX 0.00000 0.00000 0.89016 9 6PY -0.12322 0.00000 0.00000 0.89016 10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865 11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000 12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000 13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163 22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000 27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000 28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683 29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000 30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000 31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239 32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991 33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000 34 8D-1 -0.00002 0.00000 0.00000 0.00172 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.48535 12 7PY 0.00000 0.48535 13 7PZ 0.00000 0.00000 0.13929 14 8D 0 0.00000 0.00000 0.00000 0.01180 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244 16 8D-1 0.00000 0.00000 0.00000 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 2 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000 21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000 22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000 23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002 24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000 26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172 27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000 29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355 30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000 32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000 33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018 34 8D-1 0.00000 0.00355 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00244 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592 20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374 21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943 22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 6PY 0.00172 0.00000 0.00000 0.00000 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 7PY 0.00355 0.00000 0.00000 0.00000 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00018 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.52871 22 4S 0.49085 0.65716 23 5PX 0.00000 0.00000 2.14687 24 5PY 0.00000 0.00000 0.00000 2.14687 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132 26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000 27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918 29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000 30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6PX 0.89016 27 6PY 0.00000 0.89016 28 6PZ 0.00000 0.00000 0.42865 29 7PX 0.40617 0.00000 0.00000 0.48535 30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535 31 7PZ 0.00000 0.00000 0.15041 0.00000 0.00000 32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PZ 0.13929 32 8D 0 0.00000 0.01180 33 8D+1 0.00000 0.00000 0.00244 34 8D-1 0.00000 0.00000 0.00000 0.00244 35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 8D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000 2 2S 2.00583 1.00292 1.00292 0.00000 3 3S 0.96804 0.48402 0.48402 0.00000 4 4S 0.98765 0.49383 0.49383 0.00000 5 5PX 2.00040 1.00020 1.00020 0.00000 6 5PY 2.00040 1.00020 1.00020 0.00000 7 5PZ 1.99882 0.99941 0.99941 0.00000 8 6PX 1.16335 0.58168 0.58168 0.00000 9 6PY 1.16335 0.58168 0.58168 0.00000 10 6PZ 0.63503 0.31751 0.31751 0.00000 11 7PX 0.82839 0.41419 0.41419 0.00000 12 7PY 0.82839 0.41419 0.41419 0.00000 13 7PZ 0.37436 0.18718 0.18718 0.00000 14 8D 0 0.03017 0.01509 0.01509 0.00000 15 8D+1 0.00786 0.00393 0.00393 0.00000 16 8D-1 0.00786 0.00393 0.00393 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 2 Cl 1S 2.00009 1.00005 1.00005 0.00000 20 2S 2.00583 1.00292 1.00292 0.00000 21 3S 0.96804 0.48402 0.48402 0.00000 22 4S 0.98765 0.49383 0.49383 0.00000 23 5PX 2.00040 1.00020 1.00020 0.00000 24 5PY 2.00040 1.00020 1.00020 0.00000 25 5PZ 1.99882 0.99941 0.99941 0.00000 26 6PX 1.16335 0.58168 0.58168 0.00000 27 6PY 1.16335 0.58168 0.58168 0.00000 28 6PZ 0.63503 0.31751 0.31751 0.00000 29 7PX 0.82839 0.41419 0.41419 0.00000 30 7PY 0.82839 0.41419 0.41419 0.00000 31 7PZ 0.37436 0.18718 0.18718 0.00000 32 8D 0 0.03017 0.01509 0.01509 0.00000 33 8D+1 0.00786 0.00393 0.00393 0.00000 34 8D-1 0.00786 0.00393 0.00393 0.00000 35 8D+2 0.00000 0.00000 0.00000 0.00000 36 8D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.922715 0.077285 2 Cl 0.077285 16.922715 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): = 177.9257 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= -25.5401 YY= -25.5401 ZZ= -22.2243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1053 YY= -1.1053 ZZ= 2.2105 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= -27.5738 YYYY= -27.5738 ZZZZ= -151.8150 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1913 XXZZ= -34.8585 YYZZ= -34.8585 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.584109110850D+01 E-N=-2.339903072263D+03 KE= 9.190747799908D+02 Symmetry AG KE= 3.695468650429D+02 Symmetry B1G KE= 3.889564503872D-35 Symmetry B2G KE= 4.633552894602D+01 Symmetry B3G KE= 4.633552894602D+01 Symmetry AU KE= 8.016593626367D-35 Symmetry B1U KE= 3.656842357618D+02 Symmetry B2U KE= 4.558631064705D+01 Symmetry B3U KE= 4.558631064705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -104.895228 137.133433 2 (SGU)--O -104.895226 137.134079 3 (SGG)--O -10.619479 21.793525 4 (SGU)--O -10.619375 21.791399 5 (SGG)--O -8.087567 20.615406 6 (SGU)--O -8.087361 20.623506 7 (PIU)--O -8.082156 20.652826 8 (PIU)--O -8.082156 20.652826 9 (PIG)--O -8.082148 20.654553 10 (PIG)--O -8.082148 20.654553 11 (SGG)--O -1.215576 2.809090 12 (SGU)--O -1.020113 3.293135 13 (SGG)--O -0.591726 2.421979 14 (PIU)--O -0.566098 2.140329 15 (PIU)--O -0.566098 2.140329 16 (PIG)--O -0.447719 2.513211 17 (PIG)--O -0.447719 2.513211 18 (SGU)--V 0.031405 2.662832 19 (SGG)--V 0.621936 1.871629 20 (SGU)--V 0.679000 3.407074 21 (PIU)--V 0.703808 3.172979 22 (PIU)--V 0.703808 3.172979 23 (PIG)--V 0.758687 3.026127 24 (PIG)--V 0.758687 3.026127 25 (SGG)--V 0.763289 3.552473 26 (PIU)--V 0.786123 2.005035 27 (PIU)--V 0.786123 2.005035 28 (DLTG)--V 0.915625 2.066898 29 (DLTG)--V 0.915625 2.066898 30 (SGU)--V 0.964252 3.445144 31 (DLTU)--V 0.972406 2.133962 32 (DLTU)--V 0.972406 2.133962 33 (SGG)--V 1.058591 3.756223 34 (PIG)--V 1.162102 2.419200 35 (PIG)--V 1.162102 2.419200 36 (SGU)--V 1.623438 3.175315 Total kinetic energy from orbitals= 9.190747799908D+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 Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl2\LOOS\25-Mar-2019\0\\ #p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Ver sion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9609461\MP2=-919.2318934\MP3 =-919.2563979\PUHF=-918.9609461\PMP2-0=-919.2318934\MP4SDQ=-919.257489 4\CCSD=-919.2575064\CCSD(T)=-919.2639061\RMSD=1.057e-09\PG=D*H [C*(Cl1 .Cl1)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:53:44 2019.