Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4265480.cx1b/Gau-6332.inp -scrdir=/tmp/pbs.4265480.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 6340. 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 12-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_s_orient.chk ------------ #P HF/STO-3G ------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 12 18:11:44 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------- SP to find standard orientation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18 0. -0.14284 H 2.20572 0. 0.21891 C 0.73586 0. -1.42758 H 1.32806 0. -2.34154 C -1.18 0. -0.14284 H -2.20572 0. 0.21891 C -0.73586 0. -1.42758 H -1.32806 0. -2.34154 C 0. 0. 0.79824 C 0. 0. 2.15343 H 0.92473 0. 2.69207 H -0.92473 0. 2.69207 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 12 18:11:44 2013, MaxMem= 65536000 cpu: 0.1 (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 Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.180001 -0.142933 2 1 0 0.000000 2.205718 0.218821 3 6 0 0.000000 0.735862 -1.427671 4 1 0 0.000000 1.328056 -2.341631 5 6 0 0.000000 -1.180001 -0.142933 6 1 0 0.000000 -2.205718 0.218821 7 6 0 0.000000 -0.735862 -1.427671 8 1 0 0.000000 -1.328056 -2.341631 9 6 0 0.000000 0.000000 0.798145 10 6 0 0.000000 0.000000 2.153341 11 1 0 0.000000 0.924734 2.691974 12 1 0 0.000000 -0.924734 2.691974 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2177139 3.6506740 2.5277396 Leave Link 202 at Fri Apr 12 18:11:44 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. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 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= 7 SFac= 2.20D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Apr 12 18:11:45 2013, MaxMem= 65536000 cpu: 0.1 (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. One-electron integral symmetry used in STVInt NBasis= 36 RedAO= T NBF= 17 2 4 13 NBsUse= 36 1.00D-06 NBFU= 17 2 4 13 Leave Link 302 at Fri Apr 12 18:11:49 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 12 18:11:52 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. Petite list used in FoFCou. Harris En= -228.143424302530 Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 12 18:11:53 2013, MaxMem= 65536000 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=1044759. IEnd= 22634 IEndB= 22634 NGot= 65536000 MDV= 65309200 LenX= 65309200 LenY= 65307463 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= -227.729404467192 DIIS: error= 4.87D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.729404467192 IErMin= 1 ErrMin= 4.87D-02 ErrMax= 4.87D-02 EMaxC= 1.00D-01 BMatC= 9.64D-02 BMatP= 9.64D-02 IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-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= -227.772008041562 Delta-E= -0.042603574371 Rises=F Damp=T DIIS: error= 2.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.772008041562 IErMin= 2 ErrMin= 2.66D-02 ErrMax= 2.66D-02 EMaxC= 1.00D-01 BMatC= 2.62D-02 BMatP= 9.64D-02 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.776D+00 0.178D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=5.16D-03 MaxDP=4.99D-02 DE=-4.26D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -227.816199189054 Delta-E= -0.044191147492 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -227.816199189054 IErMin= 3 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 2.62D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.235D-02-0.143D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.231D-02-0.141D-01 0.102D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=5.36D-03 DE=-4.42D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -227.816393968252 Delta-E= -0.000194779198 Rises=F Damp=F DIIS: error= 9.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -227.816393968252 IErMin= 4 ErrMin= 9.70D-04 ErrMax= 9.70D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 7.53D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.70D-03 Coeff-Com: 0.933D-01-0.185D+00 0.228D+00 0.864D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.924D-01-0.183D+00 0.226D+00 0.865D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=1.67D-03 DE=-1.95D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -227.816431273397 Delta-E= -0.000037305145 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -227.816431273397 IErMin= 5 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.118D-01-0.212D-01-0.761D-01-0.628D-01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-01-0.211D-01-0.759D-01-0.626D-01 0.115D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.04D-03 DE=-3.73D-05 OVMax= 0.00D+00 Convergence on energy, delta-E=-3.73D-05 SCF Done: E(RHF) = -227.816431273 A.U. after 5 cycles Convg = 0.1015D-03 -V/T = 2.0082 KE= 2.259735697079D+02 PE=-9.282550805237D+02 EE= 2.758777135699D+02 Leave Link 502 at Fri Apr 12 18:11:53 2013, MaxMem= 65536000 cpu: 0.1 (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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.04055 -11.03469 -11.01686 -11.01672 -11.00994 Alpha occ. eigenvalues -- -11.00983 -1.08554 -0.96440 -0.89950 -0.80203 Alpha occ. eigenvalues -- -0.68271 -0.66714 -0.63056 -0.56860 -0.50118 Alpha occ. eigenvalues -- -0.48980 -0.45424 -0.44245 -0.41677 -0.28535 Alpha occ. eigenvalues -- -0.24301 Alpha virt. eigenvalues -- 0.18016 0.40464 0.42723 0.57302 0.61536 Alpha virt. eigenvalues -- 0.65543 0.67649 0.68699 0.73683 0.80992 Alpha virt. eigenvalues -- 0.84183 0.85712 0.97438 1.09823 1.11894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839186 0.389386 0.580830 -0.020638 -0.051771 0.001175 2 H 0.389386 0.594600 -0.020799 -0.001741 0.001175 -0.000019 3 C 0.580830 -0.020799 4.811837 0.390384 -0.047385 0.001561 4 H -0.020638 -0.001741 0.390384 0.590252 0.001330 -0.000025 5 C -0.051771 0.001175 -0.047385 0.001330 4.839186 0.389386 6 H 0.001175 -0.000019 0.001561 -0.000025 0.389386 0.594600 7 C -0.047385 0.001561 0.417115 -0.021137 0.580830 -0.020799 8 H 0.001330 -0.000025 -0.021137 -0.001415 -0.020638 -0.001741 9 C 0.403751 -0.020656 -0.046611 0.001489 0.403751 -0.020656 10 C -0.020938 -0.001004 0.000755 -0.000015 -0.020938 -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 -0.047385 0.001330 0.403751 -0.020938 -0.003213 0.001187 2 H 0.001561 -0.000025 -0.020656 -0.001004 0.000449 -0.000014 3 C 0.417115 -0.021137 -0.046611 0.000755 0.000017 -0.000022 4 H -0.021137 -0.001415 0.001489 -0.000015 -0.000001 0.000000 5 C 0.580830 -0.020638 0.403751 -0.020938 0.001187 -0.003213 6 H -0.020799 -0.001741 -0.020656 -0.001004 -0.000014 0.000449 7 C 4.811837 0.390384 -0.046611 0.000755 -0.000022 0.000017 8 H 0.390384 0.590252 0.001489 -0.000015 0.000000 -0.000001 9 C -0.046611 0.001489 4.791290 0.575843 -0.025309 -0.025309 10 C 0.000755 -0.000015 0.575843 4.796700 0.393999 0.393999 11 H -0.000022 0.000000 -0.025309 0.393999 0.579080 -0.022315 12 H 0.000017 -0.000001 -0.025309 0.393999 -0.022315 0.579080 Mulliken atomic charges: 1 1 C -0.072901 2 H 0.057087 3 C -0.066544 4 H 0.061516 5 C -0.072901 6 H 0.057087 7 C -0.066544 8 H 0.061516 9 C 0.007540 10 C -0.118136 11 H 0.076141 12 H 0.076141 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015814 2 H 0.000000 3 C -0.005028 4 H 0.000000 5 C -0.015814 6 H 0.000000 7 C -0.005028 8 H 0.000000 9 C 0.007540 10 C 0.034146 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 500.7401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5231 Tot= 0.5231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1142 YY= -31.7624 ZZ= -29.8762 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8632 YY= 0.4885 ZZ= 2.3747 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7804 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1891 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.7576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4676 YYYY= -194.2455 ZZZZ= -384.2327 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.4850 XXZZ= -77.0140 YYZZ= -93.7009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.985873659725D+02 E-N=-9.282541048970D+02 KE= 2.259735697079D+02 Symmetry A1 KE= 1.433488019301D+02 Symmetry A2 KE= 2.802275294510D+00 Symmetry B1 KE= 4.798482651931D+00 Symmetry B2 KE= 7.502400983143D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 12 18:11:54 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-CX1-10-3-3\SP\RHF\STO-3G\C6H6\VS13\12-Apr-2013\0\\#P HF/STO-3 G\\SP to find standard orientation\\0,1\C,0,1.1800014,0.,-0.14284063\H ,0,2.20571753,0.,0.21891347\C,0,0.73586174,0.,-1.42757802\H,0,1.328055 8,0.,-2.34153892\C,0,-1.1800014,0.,-0.14284063\H,0,-2.20571753,0.,0.21 891347\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\\Version=EM64L-GDVRevH.01\State=1-A1\HF=-2 27.8164313\RMSD=1.015e-04\Dipole=0.,0.,0.2058078\Quadrupole=0.3631976, -2.1287435,1.765546,0.,0.,0.\PG=C02V [C2(C1C1),SGV(C4H6)]\\@ The archive entry for this job was punched. THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Fri Apr 12 18:11:55 2013.