Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4324751.cx1b/Gau-2734.inp -scrdir=/tmp/pbs.4324751.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 18-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_hf.chk --------------------------------------- #P HF/STO-3G pop=full nosymm geom=check --------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/6=3,11=9,14=-4,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 18 11:49:09 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------- orbitals -------- Z-Matrix taken from the checkpoint file: /work/vs13/tfulv/fulv_hf.chk Charge = 0 Multiplicity = 1 C,0,1.1800014,0.,-0.14284063 H,0,2.20571753,0.,0.21891347 C,0,0.73586174,0.,-1.42757802 H,0,1.3280558,0.,-2.34153892 C,0,-1.1800014,0.,-0.14284063 H,0,-2.20571753,0.,0.21891347 C,0,-0.73586174,0.,-1.42757802 H,0,-1.3280558,0.,-2.34153892 C,0,0.,0.,0.79823705 C,0,0.,0.,2.1534339 H,0,0.92473381,0.,2.69206665 H,0,-0.92473381,0.,2.69206665 Recover connectivity data from disk. NAtoms= 12 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 1 0 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Thu Apr 18 11:49:09 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180001 0.000000 -0.142841 2 1 0 2.205718 0.000000 0.218913 3 6 0 0.735862 0.000000 -1.427578 4 1 0 1.328056 0.000000 -2.341539 5 6 0 -1.180001 0.000000 -0.142841 6 1 0 -2.205718 0.000000 0.218913 7 6 0 -0.735862 0.000000 -1.427578 8 1 0 -1.328056 0.000000 -2.341539 9 6 0 0.000000 0.000000 0.798237 10 6 0 0.000000 0.000000 2.153434 11 1 0 0.924734 0.000000 2.692067 12 1 0 -0.924734 0.000000 2.692067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087639 0.000000 3 C 1.359342 2.207127 0.000000 4 H 2.203677 2.706697 1.089045 0.000000 5 C 2.360003 3.404990 2.306747 3.335360 0.000000 6 H 3.404990 4.411435 3.371027 4.363882 1.087639 7 C 2.306747 3.371027 1.471723 2.257228 1.359342 8 H 3.335360 4.363882 2.257228 2.656112 2.203677 9 C 1.509315 2.280527 2.344301 3.409095 1.509315 10 C 2.581720 2.933864 3.655836 4.687058 2.581720 11 H 2.846377 2.785212 4.123972 5.049738 3.530809 12 H 3.530809 3.989513 4.441740 5.514730 2.846377 6 7 8 9 10 6 H 0.000000 7 C 2.207127 0.000000 8 H 2.706697 1.089045 0.000000 9 C 2.280527 2.344301 3.409095 0.000000 10 C 2.933864 3.655836 4.687058 1.355197 0.000000 11 H 3.989513 4.441740 5.514730 2.107540 1.070167 12 H 2.785212 4.123972 5.049738 2.107540 1.070167 11 12 11 H 0.000000 12 H 1.849468 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.2177139 3.6506740 2.5277396 Leave Link 202 at Thu Apr 18 11:49:09 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.5873659725 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 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 11:49:09 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Leave Link 302 at Thu Apr 18 11:49:10 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 11:49:11 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -228.143424302530 Leave Link 401 at Thu Apr 18 11:49:12 2013, MaxMem= 65536000 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1044615. IEnd= 22490 IEndB= 22490 NGot= 65536000 MDV= 65309344 LenX= 65309344 LenY= 65307607 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -227.729404703781 DIIS: error= 5.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.729404703781 IErMin= 1 ErrMin= 5.32D-02 ErrMax= 5.32D-02 EMaxC= 1.00D-01 BMatC= 9.64D-02 BMatP= 9.64D-02 IDIUse=3 WtCom= 4.68D-01 WtEn= 5.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.397 Goal= None Shift= 0.000 GapD= 0.397 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.02D-02 MaxDP=8.82D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -227.772008268014 Delta-E= -0.042603564233 Rises=F Damp=T DIIS: error= 2.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.772008268014 IErMin= 2 ErrMin= 2.86D-02 ErrMax= 2.86D-02 EMaxC= 1.00D-01 BMatC= 2.62D-02 BMatP= 9.64D-02 IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.755D+00 0.176D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=5.16D-03 MaxDP=4.98D-02 DE=-4.26D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -227.816196480587 Delta-E= -0.044188212573 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -227.816196480587 IErMin= 3 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 7.62D-05 BMatP= 2.62D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: 0.928D-02-0.376D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.907D-02-0.367D-01 0.103D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=5.29D-03 DE=-4.42D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -227.816394139187 Delta-E= -0.000197658600 Rises=F Damp=F DIIS: error= 9.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -227.816394139187 IErMin= 4 ErrMin= 9.70D-04 ErrMax= 9.70D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 7.62D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.70D-03 Coeff-Com: 0.960D-01-0.191D+00 0.230D+00 0.865D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.951D-01-0.189D+00 0.228D+00 0.866D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.68D-03 DE=-1.98D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -227.816431487889 Delta-E= -0.000037348702 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -227.816431487889 IErMin= 5 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.109D-01-0.195D-01-0.768D-01-0.622D-01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D-01-0.194D-01-0.766D-01-0.620D-01 0.115D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.04D-03 DE=-3.73D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -227.816437649581 Delta-E= -0.000006161692 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -227.816437649581 IErMin= 6 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.51D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.608D-02 0.119D-01 0.390D-03-0.999D-01-0.414D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.607D-02 0.119D-01 0.390D-03-0.998D-01-0.413D-01 0.113D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=3.72D-04 DE=-6.16D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -227.816438253796 Delta-E= -0.000000604215 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -227.816438253796 IErMin= 7 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.331D-02 0.119D-01-0.213D-01-0.128D+00 0.227D+00 Coeff-Com: 0.908D+00 Coeff: -0.181D-02 0.331D-02 0.119D-01-0.213D-01-0.128D+00 0.227D+00 Coeff: 0.908D+00 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.08D-04 DE=-6.04D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -227.816438307898 Delta-E= -0.000000054102 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -227.816438307898 IErMin= 8 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-03-0.173D-02 0.230D-02 0.760D-02-0.165D-02-0.114D+00 Coeff-Com: -0.365D-02 0.111D+01 Coeff: 0.869D-03-0.173D-02 0.230D-02 0.760D-02-0.165D-02-0.114D+00 Coeff: -0.365D-02 0.111D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=5.42D-05 DE=-5.41D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -227.816438313478 Delta-E= -0.000000005580 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -227.816438313478 IErMin= 9 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.405D-03-0.141D-02-0.341D-02 0.133D-01 0.369D-01 Coeff-Com: -0.118D+00-0.339D+00 0.141D+01 Coeff: -0.196D-03 0.405D-03-0.141D-02-0.341D-02 0.133D-01 0.369D-01 Coeff: -0.118D+00-0.339D+00 0.141D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.35D-05 DE=-5.58D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -227.816438313951 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -227.816438313951 IErMin=10 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-04-0.157D-03 0.603D-03 0.103D-02-0.522D-02-0.138D-01 Coeff-Com: 0.482D-01 0.134D+00-0.659D+00 0.149D+01 Coeff: 0.760D-04-0.157D-03 0.603D-03 0.103D-02-0.522D-02-0.138D-01 Coeff: 0.482D-01 0.134D+00-0.659D+00 0.149D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.22D-06 DE=-4.73D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -227.816438313965 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 5.07D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -227.816438313965 IErMin=11 ErrMin= 5.07D-08 ErrMax= 5.07D-08 EMaxC= 1.00D-01 BMatC= 9.89D-14 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.460D-04-0.173D-03-0.356D-03 0.167D-02 0.426D-02 Coeff-Com: -0.147D-01-0.429D-01 0.210D+00-0.540D+00 0.138D+01 Coeff: -0.223D-04 0.460D-04-0.173D-03-0.356D-03 0.167D-02 0.426D-02 Coeff: -0.147D-01-0.429D-01 0.210D+00-0.540D+00 0.138D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.63D-07 DE=-1.42D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -227.816438313966 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.816438313966 IErMin=12 ErrMin= 1.34D-08 ErrMax= 1.34D-08 EMaxC= 1.00D-01 BMatC= 4.44D-15 BMatP= 9.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-05-0.135D-04 0.516D-04 0.104D-03-0.499D-03-0.138D-02 Coeff-Com: 0.472D-02 0.130D-01-0.651D-01 0.180D+00-0.614D+00 0.148D+01 Coeff: 0.652D-05-0.135D-04 0.516D-04 0.104D-03-0.499D-03-0.138D-02 Coeff: 0.472D-02 0.130D-01-0.651D-01 0.180D+00-0.614D+00 0.148D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=3.73D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -227.816438314 A.U. after 12 cycles Convg = 0.4828D-08 -V/T = 2.0082 KE= 2.259736723424D+02 PE=-9.282534882889D+02 EE= 2.758760116600D+02 Leave Link 502 at Thu Apr 18 11:49:12 2013, MaxMem= 65536000 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.04056 -11.03506 -11.01725 -11.01710 -11.00978 Alpha occ. eigenvalues -- -11.00967 -1.08569 -0.96444 -0.89959 -0.80210 Alpha occ. eigenvalues -- -0.68279 -0.66717 -0.63063 -0.56850 -0.50127 Alpha occ. eigenvalues -- -0.48988 -0.45442 -0.44253 -0.41682 -0.28551 Alpha occ. eigenvalues -- -0.24312 Alpha virt. eigenvalues -- 0.18014 0.40450 0.42715 0.57295 0.61524 Alpha virt. eigenvalues -- 0.65536 0.67635 0.68714 0.73675 0.80983 Alpha virt. eigenvalues -- 0.84180 0.85706 0.97431 1.09811 1.11878 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.04056 -11.03506 -11.01725 -11.01710 -11.00978 1 1 C 1S -0.00021 -0.00412 0.03441 0.02513 0.70075 2 2S -0.00008 -0.00595 -0.00422 -0.00429 0.02532 3 2PX 0.00010 0.00308 0.00084 0.00103 -0.00107 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00010 -0.00276 0.00305 0.00300 -0.00114 6 2 H 1S -0.00005 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0.00000 29 2PZ 0.00368 -0.03862 0.15051 0.00000 0.18552 30 10 C 1S -0.00005 -0.05745 -0.17274 0.00000 -0.11886 31 2S 0.00024 0.15167 0.46744 0.00000 0.34724 32 2PX 0.00000 0.00000 0.00000 0.02496 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00001 -0.05410 -0.08490 0.00000 0.09411 35 11 H 1S -0.00012 0.03003 0.12442 0.01142 0.15510 36 12 H 1S -0.00012 0.03003 0.12442 -0.01142 0.15510 11 12 13 14 15 O O O O O Eigenvalues -- -0.68279 -0.66717 -0.63063 -0.56850 -0.50127 1 1 C 1S 0.06132 0.07632 -0.00105 0.03504 -0.02912 2 2S -0.19688 -0.23839 -0.01231 -0.11567 0.09183 3 2PX -0.04776 -0.23608 -0.16710 -0.08398 -0.27864 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.20576 0.05808 -0.11747 0.03013 -0.22064 6 2 H 1S -0.15953 -0.24535 -0.13978 -0.11033 -0.26206 7 3 C 1S -0.09819 -0.01780 0.01167 -0.02754 -0.01561 8 2S 0.30297 0.05458 -0.05060 0.09334 0.04328 9 2PX 0.12600 -0.17826 -0.10858 0.03711 -0.03254 10 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 2PZ 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0.17640 0.20252 0.53276 0.18046 -0.40691 24 8 H 1S -0.38233 -0.11768 0.29649 -0.13477 -0.11805 25 9 C 1S 0.07941 0.00000 -0.13612 0.00000 -0.01563 26 2S -0.50758 0.00000 0.95624 0.00000 0.16683 27 2PX 0.00000 -0.35283 0.00000 0.77242 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.18062 0.00000 0.53866 0.00000 1.10853 30 10 C 1S -0.02696 0.00000 0.07401 0.00000 0.07905 31 2S 0.17365 0.00000 -0.51547 0.00000 -0.62491 32 2PX 0.00000 0.79197 0.00000 -0.67379 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00731 0.00000 0.87094 0.00000 0.70477 35 11 H 1S -0.09279 -0.55080 -0.13961 0.42915 -0.03230 36 12 H 1S -0.09279 0.55080 -0.13961 -0.42915 -0.03230 36 V Eigenvalues -- 1.11878 1 1 C 1S 0.06029 2 2S -0.47237 3 2PX 0.48205 4 2PY 0.00000 5 2PZ 0.57284 6 2 H 1S -0.26255 7 3 C 1S -0.07960 8 2S 0.60418 9 2PX -0.27653 10 2PY 0.00000 11 2PZ 0.87169 12 4 H 1S 0.36748 13 5 C 1S -0.06029 14 2S 0.47237 15 2PX 0.48205 16 2PY 0.00000 17 2PZ -0.57284 18 6 H 1S 0.26255 19 7 C 1S 0.07960 20 2S -0.60418 21 2PX -0.27653 22 2PY 0.00000 23 2PZ -0.87169 24 8 H 1S -0.36748 25 9 C 1S 0.00000 26 2S 0.00000 27 2PX 0.06541 28 2PY 0.00000 29 2PZ 0.00000 30 10 C 1S 0.00000 31 2S 0.00000 32 2PX -0.09293 33 2PY 0.00000 34 2PZ 0.00000 35 11 H 1S 0.05210 36 12 H 1S -0.05210 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07054 2 2S -0.21738 0.82899 3 2PX -0.00144 -0.00354 0.60171 4 2PY 0.00000 0.00000 0.00000 0.84586 5 2PZ -0.00016 0.02832 0.00557 0.00000 0.59975 6 2 H 1S -0.11333 0.29113 0.51468 0.00000 0.16711 7 3 C 1S 0.02707 -0.07048 0.03219 0.00000 0.10906 8 2S -0.07116 0.11036 -0.07321 0.00000 -0.27750 9 2PX -0.04318 0.11823 -0.02718 0.00000 -0.19812 10 2PY 0.00000 0.00000 0.00000 0.74687 0.00000 11 2PZ -0.10778 0.26875 -0.10349 0.00000 -0.40334 12 4 H 1S 0.02668 -0.08086 -0.02107 0.00000 0.11549 13 5 C 1S -0.00727 0.02856 -0.02631 0.00000 0.00139 14 2S 0.02856 -0.09929 0.10959 0.00000 -0.00784 15 2PX 0.02631 -0.10959 0.09236 0.00000 -0.03303 16 2PY 0.00000 0.00000 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-0.06366 0.00000 0.07932 6 7 8 9 10 6 2 H 1S 0.59454 7 3 C 1S 0.02654 2.07079 8 2S -0.08188 -0.21651 0.82413 9 2PX -0.08876 -0.00052 -0.01577 0.60685 10 2PY 0.00000 0.00000 0.00000 0.00000 0.80622 11 2PZ -0.07938 0.00064 -0.01819 -0.00347 0.00000 12 4 H 1S -0.05236 -0.11296 0.29337 0.30258 0.00000 13 5 C 1S -0.01602 -0.00679 0.02625 -0.02150 0.00000 14 2S 0.06427 0.02599 -0.08647 0.08603 0.00000 15 2PX 0.06509 0.02278 -0.09620 0.05020 0.00000 16 2PY 0.00000 0.00000 0.00000 0.00000 -0.11783 17 2PZ 0.04291 -0.01123 0.04405 -0.08031 0.00000 18 6 H 1S -0.03259 -0.01948 0.07885 -0.09184 0.00000 19 7 C 1S -0.01948 0.02036 -0.05482 0.10148 0.00000 20 2S 0.07885 -0.05482 0.09379 -0.28887 0.00000 21 2PX 0.09184 -0.10148 0.28887 -0.49009 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.17266 23 2PZ 0.00955 0.00646 -0.02186 0.04701 0.00000 24 8 H 1S -0.03763 0.02525 -0.09598 0.11523 0.00000 25 9 C 1S 0.02540 -0.00742 0.02865 -0.01404 0.00000 26 2S -0.09229 0.03114 -0.10688 0.06231 0.00000 27 2PX -0.12770 0.00443 -0.01139 -0.04439 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.08168 29 2PZ 0.03730 -0.02713 0.11012 -0.03239 0.00000 30 10 C 1S 0.00619 0.00313 -0.01186 -0.00088 0.00000 31 2S -0.02279 -0.01119 0.03864 0.00439 0.00000 32 2PX -0.00865 -0.00186 0.00849 0.00830 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 -0.24031 34 2PZ 0.01757 0.01281 -0.05164 -0.00052 0.00000 35 11 H 1S 0.01579 -0.00019 -0.00161 0.01017 0.00000 36 12 H 1S -0.00747 0.00511 -0.02073 -0.01348 0.00000 11 12 13 14 15 11 2PZ 0.61182 12 4 H 1S -0.44941 0.59017 13 5 C 1S 0.01505 -0.01672 2.07054 14 2S -0.06477 0.06411 -0.21738 0.82899 15 2PX -0.03620 0.03000 0.00144 0.00354 0.60171 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ 0.00280 -0.06453 -0.00016 0.02832 -0.00557 18 6 H 1S 0.00955 -0.03763 -0.11333 0.29113 -0.51468 19 7 C 1S 0.00646 0.02525 0.02707 -0.07048 -0.03219 20 2S -0.02186 -0.09598 -0.07116 0.11036 0.07321 21 2PX -0.04701 -0.11523 0.04318 -0.11823 -0.02718 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00362 0.05301 -0.10778 0.26875 0.10349 24 8 H 1S 0.05301 -0.03852 0.02668 -0.08086 0.02107 25 9 C 1S 0.02255 -0.02042 0.01953 -0.05453 -0.07490 26 2S -0.09966 0.08623 -0.05363 0.10161 0.21692 27 2PX -0.06270 0.06424 0.08387 -0.25193 -0.30874 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.07375 -0.06639 0.05304 -0.14146 -0.18586 30 10 C 1S -0.01136 0.00631 -0.00504 0.01718 0.00873 31 2S 0.04518 -0.02347 0.01551 -0.04961 -0.02366 32 2PX 0.00547 -0.00405 -0.01323 0.05629 0.01852 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.04389 0.03141 -0.01692 0.06240 0.05040 35 11 H 1S 0.00967 -0.00839 -0.01870 0.07620 0.06366 36 12 H 1S -0.02721 0.02220 0.01227 -0.05033 -0.03880 16 17 18 19 20 16 2PY 0.84586 17 2PZ 0.00000 0.59975 18 6 H 1S 0.00000 0.16711 0.59454 19 7 C 1S 0.00000 0.10906 0.02654 2.07079 20 2S 0.00000 -0.27750 -0.08188 -0.21651 0.82413 21 2PX 0.00000 0.19812 0.08876 0.00052 0.01577 22 2PY 0.74687 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 -0.40334 -0.07938 0.00064 -0.01819 24 8 H 1S 0.00000 0.11549 -0.05236 -0.11296 0.29337 25 9 C 1S 0.00000 -0.06494 0.02540 -0.00742 0.02865 26 2S 0.00000 0.19440 -0.09229 0.03114 -0.10688 27 2PX 0.00000 -0.29920 0.12770 -0.00443 0.01139 28 2PY 0.14688 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 -0.17196 0.03730 -0.02713 0.11012 30 10 C 1S 0.00000 0.02144 0.00619 0.00313 -0.01186 31 2S 0.00000 -0.07649 -0.02279 -0.01119 0.03864 32 2PX 0.00000 0.03488 0.00865 0.00186 -0.00849 33 2PY 0.03533 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.07513 0.01757 0.01281 -0.05164 35 11 H 1S 0.00000 0.07932 -0.00747 0.00511 -0.02073 36 12 H 1S 0.00000 -0.05172 0.01579 -0.00019 -0.00161 21 22 23 24 25 21 2PX 0.60685 22 2PY 0.00000 0.80622 23 2PZ 0.00347 0.00000 0.61182 24 8 H 1S -0.30258 0.00000 -0.44941 0.59017 25 9 C 1S 0.01404 0.00000 0.02255 -0.02042 2.07113 26 2S -0.06231 0.00000 -0.09966 0.08623 -0.22227 27 2PX -0.04439 0.00000 0.06270 -0.06424 0.00000 28 2PY 0.00000 -0.08168 0.00000 0.00000 0.00000 29 2PZ 0.03239 0.00000 0.07375 -0.06639 0.00419 30 10 C 1S 0.00088 0.00000 -0.01136 0.00631 0.02693 31 2S -0.00439 0.00000 0.04518 -0.02347 -0.07131 32 2PX 0.00830 0.00000 -0.00547 0.00405 0.00000 33 2PY 0.00000 -0.24031 0.00000 0.00000 0.00000 34 2PZ 0.00052 0.00000 -0.04389 0.03141 0.11970 35 11 H 1S 0.01348 0.00000 -0.02721 0.02220 0.02649 36 12 H 1S -0.01017 0.00000 0.00967 -0.00839 0.02649 26 27 28 29 30 26 2S 0.85275 27 2PX 0.00000 0.61925 28 2PY 0.00000 0.00000 0.75446 29 2PZ -0.05632 0.00000 0.00000 0.60414 30 10 C 1S -0.06700 0.00000 0.00000 -0.11353 2.07062 31 2S 0.10070 0.00000 0.00000 0.28385 -0.21249 32 2PX 0.00000 0.01454 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.74522 0.00000 0.00000 34 2PZ -0.30059 0.00000 0.00000 -0.44843 -0.00384 35 11 H 1S -0.08870 -0.06249 0.00000 -0.10151 -0.11014 36 12 H 1S -0.08870 0.06249 0.00000 -0.10151 -0.11014 31 32 33 34 35 31 2S 0.80116 32 2PX 0.00000 0.62711 33 2PY 0.00000 0.00000 0.78912 34 2PZ 0.03265 0.00000 0.00000 0.61408 35 11 H 1S 0.28276 0.47121 0.00000 0.27749 0.57918 36 12 H 1S 0.28276 -0.47121 0.00000 0.27749 -0.14690 36 36 12 H 1S 0.57918 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07054 2 2S -0.05399 0.82899 3 2PX 0.00000 0.00000 0.60171 4 2PY 0.00000 0.00000 0.00000 0.84586 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.59975 6 2 H 1S -0.00710 0.14327 0.22720 0.00000 0.02602 7 3 C 1S 0.00000 -0.00291 -0.00072 0.00000 -0.00706 8 2S -0.00294 0.04252 0.00963 0.00000 0.10556 9 2PX -0.00097 0.01555 -0.00461 0.00000 0.03412 10 2PY 0.00000 0.00000 0.00000 0.17120 0.00000 11 2PZ -0.00698 0.10223 0.01782 0.00000 0.10849 12 4 H 1S 0.00013 -0.00720 -0.00016 0.00000 -0.01339 13 5 C 1S 0.00000 0.00006 0.00013 0.00000 0.00000 14 2S 0.00006 -0.00685 -0.01096 0.00000 0.00000 15 2PX 0.00013 -0.01096 -0.01216 0.00000 0.00000 16 2PY 0.00000 0.00000 0.00000 -0.00979 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00146 18 6 H 1S 0.00000 0.00042 0.00070 0.00000 0.00005 19 7 C 1S 0.00000 0.00007 0.00011 0.00000 0.00004 20 2S 0.00007 -0.00666 -0.00880 0.00000 -0.00270 21 2PX 0.00011 -0.00787 -0.00442 0.00000 -0.00652 22 2PY 0.00000 0.00000 0.00000 -0.00390 0.00000 23 2PZ 0.00005 -0.00397 -0.00294 0.00000 -0.00006 24 8 H 1S 0.00000 0.00050 0.00029 0.00000 0.00054 25 9 C 1S 0.00000 -0.00157 -0.00281 0.00000 -0.00194 26 2S -0.00154 0.03174 0.05898 0.00000 0.04215 27 2PX -0.00315 0.06849 0.03919 0.00000 0.07184 28 2PY 0.00000 0.00000 0.00000 0.02558 0.00000 29 2PZ -0.00159 0.03067 0.04463 0.00000 0.00299 30 10 C 1S 0.00000 0.00002 0.00001 0.00000 0.00005 31 2S 0.00002 -0.00212 -0.00071 0.00000 -0.00445 32 2PX 0.00001 -0.00168 -0.00010 0.00000 -0.00155 33 2PY 0.00000 0.00000 0.00000 0.00061 0.00000 34 2PZ 0.00004 -0.00363 -0.00224 0.00000 -0.00520 35 11 H 1S 0.00001 -0.00122 -0.00013 0.00000 -0.00187 36 12 H 1S 0.00000 0.00036 0.00031 0.00000 0.00052 6 7 8 9 10 6 2 H 1S 0.59454 7 3 C 1S 0.00013 2.07079 8 2S -0.00725 -0.05377 0.82413 9 2PX -0.00683 0.00000 0.00000 0.60685 10 2PY 0.00000 0.00000 0.00000 0.00000 0.80622 11 2PZ -0.00684 0.00000 0.00000 0.00000 0.00000 12 4 H 1S -0.00174 -0.00705 0.14413 0.07694 0.00000 13 5 C 1S 0.00000 0.00000 0.00007 0.00011 0.00000 14 2S 0.00042 0.00007 -0.00666 -0.00787 0.00000 15 2PX 0.00070 0.00011 -0.00880 -0.00442 0.00000 16 2PY 0.00000 0.00000 0.00000 0.00000 -0.00390 17 2PZ 0.00005 0.00004 -0.00270 -0.00652 0.00000 18 6 H 1S -0.00002 0.00000 0.00056 0.00094 0.00000 19 7 C 1S 0.00000 0.00000 -0.00173 -0.00532 0.00000 20 2S 0.00056 -0.00173 0.03093 0.10446 0.00000 21 2PX 0.00094 -0.00532 0.10446 0.15822 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.03225 23 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 24 8 H 1S -0.00003 0.00011 -0.00774 -0.01122 0.00000 25 9 C 1S 0.00010 0.00000 0.00007 0.00002 0.00000 26 2S -0.00712 0.00007 -0.00762 -0.00201 0.00000 27 2PX -0.01266 0.00001 -0.00037 -0.00063 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.00248 29 2PZ -0.00097 0.00014 -0.01076 -0.00159 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00010 0.00000 0.00000 32 2PX -0.00020 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 -0.00021 34 2PZ -0.00035 0.00000 0.00025 0.00000 0.00000 35 11 H 1S 0.00045 0.00000 0.00000 0.00000 0.00000 36 12 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 2PZ 0.61182 12 4 H 1S 0.17636 0.59017 13 5 C 1S 0.00005 0.00000 2.07054 14 2S -0.00397 0.00050 -0.05399 0.82899 15 2PX -0.00294 0.00029 0.00000 0.00000 0.60171 16 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PZ -0.00006 0.00054 0.00000 0.00000 0.00000 18 6 H 1S 0.00005 -0.00003 -0.00710 0.14327 0.22720 19 7 C 1S 0.00000 0.00011 0.00000 -0.00291 -0.00072 20 2S 0.00000 -0.00774 -0.00294 0.04252 0.00963 21 2PX 0.00000 -0.01122 -0.00097 0.01555 -0.00461 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00068 -0.00229 -0.00698 0.10223 0.01782 24 8 H 1S -0.00229 -0.00141 0.00013 -0.00720 -0.00016 25 9 C 1S 0.00011 0.00000 0.00000 -0.00157 -0.00281 26 2S -0.00974 0.00056 -0.00154 0.03174 0.05898 27 2PX -0.00309 0.00027 -0.00315 0.06849 0.03919 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00874 0.00066 -0.00159 0.03067 0.04463 30 10 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 31 2S 0.00022 0.00000 0.00002 -0.00212 -0.00071 32 2PX 0.00001 0.00000 0.00001 -0.00168 -0.00010 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00038 -0.00001 0.00004 -0.00363 -0.00224 35 11 H 1S 0.00002 0.00000 0.00000 0.00036 0.00031 36 12 H 1S -0.00002 0.00000 0.00001 -0.00122 -0.00013 16 17 18 19 20 16 2PY 0.84586 17 2PZ 0.00000 0.59975 18 6 H 1S 0.00000 0.02602 0.59454 19 7 C 1S 0.00000 -0.00706 0.00013 2.07079 20 2S 0.00000 0.10556 -0.00725 -0.05377 0.82413 21 2PX 0.00000 0.03412 -0.00683 0.00000 0.00000 22 2PY 0.17120 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.10849 -0.00684 0.00000 0.00000 24 8 H 1S 0.00000 -0.01339 -0.00174 -0.00705 0.14413 25 9 C 1S 0.00000 -0.00194 0.00010 0.00000 0.00007 26 2S 0.00000 0.04215 -0.00712 0.00007 -0.00762 27 2PX 0.00000 0.07184 -0.01266 0.00001 -0.00037 28 2PY 0.02558 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00299 -0.00097 0.00014 -0.01076 30 10 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 31 2S 0.00000 -0.00445 -0.00046 0.00000 0.00010 32 2PX 0.00000 -0.00155 -0.00020 0.00000 0.00001 33 2PY 0.00061 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 -0.00520 -0.00035 0.00000 0.00025 35 11 H 1S 0.00000 0.00052 -0.00001 0.00000 -0.00001 36 12 H 1S 0.00000 -0.00187 0.00045 0.00000 0.00000 21 22 23 24 25 21 2PX 0.60685 22 2PY 0.00000 0.80622 23 2PZ 0.00000 0.00000 0.61182 24 8 H 1S 0.07694 0.00000 0.17636 0.59017 25 9 C 1S 0.00002 0.00000 0.00011 0.00000 2.07113 26 2S -0.00201 0.00000 -0.00974 0.00056 -0.05520 27 2PX -0.00063 0.00000 -0.00309 0.00027 0.00000 28 2PY 0.00000 -0.00248 0.00000 0.00000 0.00000 29 2PZ -0.00159 0.00000 -0.00874 0.00066 0.00000 30 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S 0.00000 0.00000 0.00022 0.00000 -0.00298 32 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PY 0.00000 -0.00021 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00038 -0.00001 -0.00828 35 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00016 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00016 26 27 28 29 30 26 2S 0.85275 27 2PX 0.00000 0.61925 28 2PY 0.00000 0.00000 0.75446 29 2PZ 0.00000 0.00000 0.00000 0.60414 30 10 C 1S -0.00280 0.00000 0.00000 -0.00786 2.07062 31 2S 0.03902 0.00000 0.00000 0.11466 -0.05278 32 2PX 0.00000 0.00336 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.17209 0.00000 0.00000 34 2PZ 0.12142 0.00000 0.00000 0.14730 0.00000 35 11 H 1S -0.00942 -0.00371 0.00000 -0.01235 -0.00718 36 12 H 1S -0.00942 -0.00371 0.00000 -0.01235 -0.00718 31 32 33 34 35 31 2S 0.80116 32 2PX 0.00000 0.62711 33 2PY 0.00000 0.00000 0.78912 34 2PZ 0.00000 0.00000 0.00000 0.61408 35 11 H 1S 0.14201 0.19300 0.00000 0.06620 0.57918 36 12 H 1S 0.14201 0.19300 0.00000 0.06620 -0.02231 36 36 12 H 1S 0.57918 Gross orbital populations: 1 1 1 C 1S 1.99292 2 2S 1.15428 3 2PX 0.94996 4 2PY 1.02955 5 2PZ 0.94590 6 2 H 1S 0.94286 7 3 C 1S 1.99289 8 2S 1.15209 9 2PX 0.94523 10 2PY 1.00307 11 2PZ 0.97359 12 4 H 1S 0.93839 13 5 C 1S 1.99292 14 2S 1.15428 15 2PX 0.94996 16 2PY 1.02955 17 2PZ 0.94590 18 6 H 1S 0.94286 19 7 C 1S 1.99289 20 2S 1.15209 21 2PX 0.94523 22 2PY 1.00307 23 2PZ 0.97359 24 8 H 1S 0.93839 25 9 C 1S 1.99296 26 2S 1.14730 27 2PX 0.93503 28 2PY 0.97274 29 2PZ 0.94441 30 10 C 1S 1.99297 31 2S 1.16830 32 2PX 1.00946 33 2PY 0.96200 34 2PZ 0.98538 35 11 H 1S 0.92398 36 12 H 1S 0.92398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838870 0.389388 0.580932 -0.020634 -0.051773 0.001176 2 H 0.389388 0.594539 -0.020799 -0.001741 0.001176 -0.000019 3 C 0.580932 -0.020799 4.812273 0.390377 -0.047384 0.001561 4 H -0.020634 -0.001741 0.390377 0.590167 0.001330 -0.000025 5 C -0.051773 0.001176 -0.047384 0.001330 4.838870 0.389388 6 H 0.001176 -0.000019 0.001561 -0.000025 0.389388 0.594539 7 C -0.047384 0.001561 0.416903 -0.021141 0.580932 -0.020799 8 H 0.001330 -0.000025 -0.021141 -0.001415 -0.020634 -0.001741 9 C 0.403667 -0.020648 -0.046595 0.001489 0.403667 -0.020648 10 C -0.020939 -0.001004 0.000755 -0.000015 -0.020939 -0.001004 11 H -0.003213 0.000449 0.000017 -0.000001 0.001187 -0.000014 12 H 0.001187 -0.000014 -0.000022 0.000000 -0.003213 0.000449 7 8 9 10 11 12 1 C -0.047384 0.001330 0.403667 -0.020939 -0.003213 0.001187 2 H 0.001561 -0.000025 -0.020648 -0.001004 0.000449 -0.000014 3 C 0.416903 -0.021141 -0.046595 0.000755 0.000017 -0.000022 4 H -0.021141 -0.001415 0.001489 -0.000015 -0.000001 0.000000 5 C 0.580932 -0.020634 0.403667 -0.020939 0.001187 -0.003213 6 H -0.020799 -0.001741 -0.020648 -0.001004 -0.000014 0.000449 7 C 4.812273 0.390377 -0.046595 0.000755 -0.000022 0.000017 8 H 0.390377 0.590167 0.001489 -0.000015 0.000000 -0.000001 9 C -0.046595 0.001489 4.791323 0.575942 -0.025321 -0.025321 10 C 0.000755 -0.000015 0.575942 4.796529 0.394026 0.394026 11 H -0.000022 0.000000 -0.025321 0.394026 0.579179 -0.022310 12 H 0.000017 -0.000001 -0.025321 0.394026 -0.022310 0.579179 Mulliken atomic charges: 1 1 C -0.072607 2 H 0.057138 3 C -0.066877 4 H 0.061608 5 C -0.072607 6 H 0.057138 7 C -0.066877 8 H 0.061608 9 C 0.007550 10 C -0.118116 11 H 0.076022 12 H 0.076022 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015469 2 H 0.000000 3 C -0.005270 4 H 0.000000 5 C -0.015469 6 H 0.000000 7 C -0.005270 8 H 0.000000 9 C 0.007550 10 C 0.033928 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 500.7476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5195 Tot= 0.5195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7578 YY= -35.1140 ZZ= -29.8911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4965 YY= -2.8597 ZZ= 2.3632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7371 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7527 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2248 YYYY= -28.4674 ZZZZ= -384.3078 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.4832 XXZZ= -93.7047 YYZZ= -77.0223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.985873659725D+02 E-N=-9.282534882214D+02 KE= 2.259736723424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.040562 15.642963 2 O -11.035060 15.640433 3 O -11.017248 15.625774 4 O -11.017104 15.656278 5 O -11.009780 15.638628 6 O -11.009665 15.641943 7 O -1.085688 1.371348 8 O -0.964444 1.450736 9 O -0.899587 1.518725 10 O -0.802101 1.376037 11 O -0.682793 1.184868 12 O -0.667175 1.206261 13 O -0.630633 1.019022 14 O -0.568498 1.013146 15 O -0.501273 1.228029 16 O -0.489883 1.388283 17 O -0.454418 1.281018 18 O -0.442533 1.081378 19 O -0.416824 1.302892 20 O -0.285508 1.317911 21 O -0.243121 1.401162 22 V 0.180143 1.634595 23 V 0.404496 1.994320 24 V 0.427146 2.052594 25 V 0.572946 2.323969 26 V 0.615241 2.135210 27 V 0.655362 2.979140 28 V 0.676350 2.902914 29 V 0.687136 2.428309 30 V 0.736747 2.389448 31 V 0.809829 2.973800 32 V 0.841802 2.751094 33 V 0.857059 3.121821 34 V 0.974313 3.007072 35 V 1.098111 3.474922 36 V 1.118781 3.492337 Total kinetic energy from orbitals= 2.259736723424D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 18 11:49:13 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-49-1-1\SP\RHF\STO-3G\C6H6\VS13\18-Apr-2013\0\\#P HF/STO-3 G pop=full nosymm geom=check\\orbitals\\0,1\C,0,1.1800014,0.,-0.142840 63\H,0,2.20571753,0.,0.21891347\C,0,0.73586174,0.,-1.42757802\H,0,1.32 80558,0.,-2.34153892\C,0,-1.1800014,0.,-0.14284063\H,0,-2.20571753,0., 0.21891347\C,0,-0.73586174,0.,-1.42757802\H,0,-1.3280558,0.,-2.3415389 2\C,0,0.,0.,0.79823705\C,0,0.,0.,2.1534339\H,0,0.92473381,0.,2.6920666 5\H,0,-0.92473381,0.,2.69206665\\Version=EM64L-GDVRevH.01\HF=-227.8164 383\RMSD=4.828e-09\Dipole=0.,0.,0.2043989\Quadrupole=0.3691332,-2.1261 338,1.7570005,0.,0.,0.\PG=C02V [C2(C1C1),SGV(C4H6)]\\@ The archive entry for this job was punched. IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Thu Apr 18 11:49:13 2013.