Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.5867156.cx1/Gau-30066.inp -scrdir=/tmp/pbs.5867156.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 30105. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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.08, 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.08 14-Mar-2010 7-Jul-2011 ****************************************** %Chk=/work/jjserran/benzene/benzene_cas_pij_S0.chk %Mem=5000Mb ---------------------------------------------------------------------- #p CASSCF(6,6,nofulldiag)/6-31G*,Pop=AllOrbitals,gfinput,iop(6/7=3,4/4 6=1,5/39=2300001,5/42=1),nosymm,guess=read,geom=check ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=1,14=-4,16=1,24=10,25=1,32=1,116=101/1,2,3; 4/5=1,17=6,18=6,43=-1,46=1/1,5; 5/5=2,16=-2,38=6,39=2300001,42=1/10; 6/7=3,8=2,9=2,10=2,28=1,87=-1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jul 7 11:28:30 2011, MaxMem= 655360000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) ------------ Pij Analysis ------------ Redundant internal coordinates taken from checkpoint file: /work/jjserran/benzene/benzene_cas_pij_S0.chk Charge = 0 Multiplicity = 1 H,0,0.,0.,2.47186 C,0,0.,0.,1.396356 C,0,0.,0.,-1.396356 C,0,0.,1.20928,0.698178 C,0,0.,-1.20928,0.698178 C,0,0.,-1.20928,-0.698178 C,0,0.,1.20928,-0.698178 H,0,0.,2.140694,1.23593 H,0,0.,-2.140694,1.23593 H,0,0.,-2.140694,-1.23593 H,0,0.,2.140694,-1.23593 H,0,0.,0.,-2.47186 Recover connectivity data from disk. 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= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 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 Jul 7 11:28:33 2011, MaxMem= 655360000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 2.471860 2 6 0 0.000000 0.000000 1.396356 3 6 0 0.000000 0.000000 -1.396356 4 6 0 0.000000 1.209280 0.698178 5 6 0 0.000000 -1.209280 0.698178 6 6 0 0.000000 -1.209280 -0.698178 7 6 0 0.000000 1.209280 -0.698178 8 1 0 0.000000 2.140694 1.235930 9 1 0 0.000000 -2.140694 1.235930 10 1 0 0.000000 -2.140694 -1.235930 11 1 0 0.000000 2.140694 -1.235930 12 1 0 0.000000 0.000000 -2.471860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075504 0.000000 3 C 3.868216 2.792712 0.000000 4 C 2.146697 1.396356 2.418560 0.000000 5 C 2.146697 1.396356 2.418560 2.418560 0.000000 6 C 3.392860 2.418560 1.396356 2.792712 1.396356 7 C 3.392860 2.418560 1.396356 1.396356 2.792712 8 H 2.471860 2.146697 3.392860 1.075504 3.392861 9 H 2.471860 2.146697 3.392860 3.392861 1.075504 10 H 4.281387 3.392860 2.146697 3.868217 2.146696 11 H 4.281387 3.392860 2.146697 2.146696 3.868217 12 H 4.943720 3.868216 1.075504 3.392860 3.392860 6 7 8 9 10 6 C 0.000000 7 C 2.418560 0.000000 8 H 3.868217 2.146696 0.000000 9 H 2.146696 3.868217 4.281388 0.000000 10 H 1.075504 3.392861 4.943721 2.471860 0.000000 11 H 3.392861 1.075504 2.471860 4.943721 4.281388 12 H 2.146697 2.146697 4.281387 4.281387 2.471860 11 12 11 H 0.000000 12 H 2.471860 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D2H[C2"(HC.CH),SG(C4H4)] Deg. of freedom 6 Full point group D2H NOp 8 Rotational constants (GHZ): 5.6997499 5.6997477 2.8498744 Leave Link 202 at Thu Jul 7 11:28:34 2011, MaxMem= 655360000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5456627803 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Thu Jul 7 11:28:35 2011, MaxMem= 655360000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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. The smallest eigenvalue of the overlap matrix is 5.166D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu Jul 7 11:28:35 2011, MaxMem= 655360000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 7 11:28:36 2011, MaxMem= 655360000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/jjserran/benzene/benzene_cas_pij_S0.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Jul 7 11:28:36 2011, MaxMem= 655360000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 6 Total number of active orbitals 6 Number of Alpha electrons 3 Number of Beta electrons 3 IEnd,MeIgot for IE vector 3 655359997 Number of Alpha strings 20 Number of Beta strings 20 Number of configurations 210 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Thu Jul 7 11:28:36 2011, MaxMem= 655360000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals 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= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. In Davids. NSec= 210 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 Store on disk first 2 roots ( 1) Eigenvalue -230.776453488 ( 1) 0.9394698 ( 21)-0.1474165 ( 3)-0.1474165 ( 13)-0.1354797 ( 29) 0.1126496 ( 73) 0.0905230 ( 59) 0.0905230 ( 80) 0.0644102 ( 84) 0.0644102 ( 66)-0.0416565 ( 78)-0.0416565 ( 91)-0.0386260 ( 15)-0.0354745 ( 6)-0.0354745 ( 36) 0.0332705 ( 10)-0.0329264 ( 28)-0.0329264 ( 172)-0.0261128 ( 106)-0.0261128 ( 17)-0.0228301 ( 146)-0.0220606 ( 100)-0.0220606 ( 20) 0.0196066 ( 12) 0.0196066 ( 5)-0.0196065 ( 18)-0.0196065 ( 179)-0.0138926 ( 113)-0.0138926 ( 190) 0.0137587 ( 120) 0.0137587 ( 169) 0.0122469 ( 62)-0.0110443 ( 70) 0.0110443 ( 39)-0.0103983 ( 51) 0.0103983 ( 47)-0.0103983 ( 41)-0.0103983 ( 96)-0.0098184 ( 142) 0.0098184 ( 138)-0.0098184 ( 94)-0.0098184 ( 153) 0.0090154 ( 105) 0.0090154 ( 192) 0.0081680 ( 196) 0.0081680 ( 81) 0.0078584 ( 83)-0.0078584 ( 203)-0.0078474 ( 55) 0.0071811 ( 45) 0.0071811 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 MConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 210 Dim= 210 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -230.776453487563000 Root 2 : -230.581661665377200 DEMax= 0.00D+00 State 1 2nd order lowering -0.129449634716E-27 norm 7.53D-16 State 2 2nd order lowering -0.212153125068E-27 norm 9.65D-16 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -230.7764534876 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.776453 ITN= 1 MaxIt= 64 E= -230.7764534876 DE=-2.31D+02 Acc= 1.00D-08 Lan= 2 In Davids. NSec= 210 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -230.776453488 ( 1) 0.9394698 ( 21)-0.1474165 ( 3)-0.1474165 ( 13)-0.1354797 ( 29) 0.1126496 ( 73) 0.0905230 ( 59) 0.0905230 ( 80) 0.0644102 ( 84) 0.0644102 ( 66)-0.0416565 ( 78)-0.0416565 ( 91)-0.0386260 ( 15)-0.0354745 ( 6)-0.0354745 ( 36) 0.0332705 ( 10)-0.0329264 ( 28)-0.0329264 ( 172)-0.0261128 ( 106)-0.0261128 ( 17)-0.0228301 ( 146)-0.0220606 ( 100)-0.0220606 ( 20) 0.0196066 ( 12) 0.0196066 ( 5)-0.0196065 ( 18)-0.0196065 ( 179)-0.0138926 ( 113)-0.0138926 ( 190) 0.0137587 ( 120) 0.0137587 ( 169) 0.0122469 ( 62)-0.0110443 ( 70) 0.0110443 ( 39)-0.0103983 ( 51) 0.0103983 ( 47)-0.0103983 ( 41)-0.0103983 ( 96)-0.0098184 ( 142) 0.0098184 ( 138)-0.0098184 ( 94)-0.0098184 ( 153) 0.0090154 ( 105) 0.0090154 ( 192) 0.0081680 ( 196) 0.0081680 ( 81) 0.0078584 ( 83)-0.0078584 ( 203)-0.0078474 ( 55) 0.0071811 ( 45) 0.0071811 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 210 Dim= 210 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -230.776453487563800 DEMax= 0.00D+00 State 1 2nd order lowering -0.513198193096E-18 norm 4.74D-11 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -230.7764534876 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -230.7764534876 DE=-8.24D-13 Acc= 1.00D-08 Lan= 1 LocMO: Using Boys method Initial Trace=-0.96443928D-06 Initial TraceA= 0.17957328D-12 LocMO: Iteration 1 Change= 0.46370732D+00 LocMO: Iteration 2 Change= 0.25578242D+00 LocMO: Iteration 3 Change= 0.10240200D+00 LocMO: Iteration 4 Change= 0.44532344D-01 LocMO: Iteration 5 Change= 0.62597383D-02 LocMO: Iteration 6 Change= 0.42605850D-02 LocMO: Iteration 7 Change= 0.30645547D-04 LocMO: Iteration 8 Change= 0.10822991D-04 LocMO: Iteration 9 Change= 0.46742806D-05 LocMO: Iteration 10 Change= 0.14908741D-06 LocMO: Iteration 11 Change= 0.29530697D-07 LocMO: Iteration 12 Change= 0.13823725D-08 LocMO: Iteration 13 Change= 0.24631152D-09 LocMO: Iteration 14 Change= 0.71710763D-09 LocMO: Iteration 15 Change= 0.00000000D+00 Localization complete after 15 iterations. Final Trace=-0.96443928D-06 Final TraceA= 0.10822211D+02 RMSG= 0.10011161D-07 ... Do an extra-iteration for final printing. In Davids. NSec= 210 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 Store on disk first 2 roots ( 1) Eigenvalue -230.776453488 ( 111) 0.3315707 ( 156) 0.1457743 ( 140) 0.1457743 ( 173) 0.1457743 ( 191) 0.1457743 ( 125) 0.1457743 ( 65) 0.1457743 ( 159)-0.1422844 ( 19)-0.1422844 ( 151)-0.1422844 ( 108)-0.1422844 ( 186)-0.1422843 ( 196)-0.1422843 ( 126) 0.1422843 ( 115)-0.1422843 ( 61)-0.1422843 ( 110) 0.1422843 ( 17)-0.1422843 ( 106)-0.1422843 ( 177)-0.0959175 ( 51)-0.0959175 ( 205)-0.0959175 ( 135) 0.0959175 ( 20) 0.0959175 ( 16)-0.0959175 ( 116)-0.0959175 ( 107)-0.0959175 ( 168)-0.0959175 ( 109)-0.0959175 ( 142)-0.0959175 ( 18)-0.0959175 ( 176)-0.0908951 ( 46) 0.0908951 ( 201) 0.0908951 ( 122)-0.0908951 ( 169)-0.0908951 ( 194) 0.0908951 ( 146) 0.0908951 ( 174) 0.0908951 ( 155) 0.0908951 ( 59) 0.0908951 ( 137) 0.0908951 ( 13)-0.0908951 ( 21) 0.0856674 ( 120) 0.0856674 ( 170) 0.0698989 ( 9) 0.0698989 ( 209) 0.0698989 ( 130)-0.0698989 ( 60)-0.0698989 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 MConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 210 Dim= 210 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -230.776453487564300 Root 2 : -230.581661650950500 DEMax= 0.00D+00 State 1 2nd order lowering -0.138112013376E-27 norm 7.78D-16 State 2 2nd order lowering -0.327336967658E-27 norm 1.20D-15 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -230.7764534876 Full Convergence on CI vector ( 1) Eigenvalue -230.776453488 ( 111) 0.3315707 ( 156) 0.1457743 ( 140) 0.1457743 ( 173) 0.1457743 ( 191) 0.1457743 ( 125) 0.1457743 ( 65) 0.1457743 ( 159)-0.1422844 ( 19)-0.1422844 ( 151)-0.1422844 ( 108)-0.1422844 ( 186)-0.1422843 ( 196)-0.1422843 ( 126) 0.1422843 ( 115)-0.1422843 ( 61)-0.1422843 ( 110) 0.1422843 ( 17)-0.1422843 ( 106)-0.1422843 ( 177)-0.0959175 ( 51)-0.0959175 ( 205)-0.0959175 ( 135) 0.0959175 ( 20) 0.0959175 ( 16)-0.0959175 ( 116)-0.0959175 ( 107)-0.0959175 ( 168)-0.0959175 ( 109)-0.0959175 ( 142)-0.0959175 ( 18)-0.0959175 ( 176)-0.0908951 ( 46) 0.0908951 ( 201) 0.0908951 ( 122)-0.0908951 ( 169)-0.0908951 ( 194) 0.0908951 ( 146) 0.0908951 ( 174) 0.0908951 ( 155) 0.0908951 ( 59) 0.0908951 ( 137) 0.0908951 ( 13)-0.0908951 ( 21) 0.0856674 ( 120) 0.0856674 ( 170) 0.0698989 ( 9) 0.0698989 ( 209) 0.0698989 ( 130)-0.0698989 ( 60)-0.0698989 ( S(S+1)= 0.0000000000 ***************** Pij Operator. The signs are fixed to have E=Sum Pij*Kij with Kij<0 e.g. Pij=1 for singlet 2e/2o 1 0.174 2 -0.292 0.174 3 -0.618 0.090 0.174 4 0.090 -0.618 -0.292 0.174 5 -0.618 0.090 -0.618 0.090 0.174 6 0.090 -0.618 0.090 -0.618 -0.292 0.174 Pij a a a a 1 0.000 2 -0.422 0.000 3 -0.542 -0.247 0.000 4 -0.247 -0.542 -0.422 0.000 5 -0.542 -0.247 -0.542 -0.247 0.000 6 -0.247 -0.542 -0.247 -0.542 -0.422 0.000 Pij a a b b 1 0.174 2 0.130 0.174 3 -0.076 0.337 0.174 4 0.337 -0.076 0.130 0.174 5 -0.076 0.337 -0.076 0.337 0.174 6 0.337 -0.076 0.337 -0.076 0.130 0.174 sa+ ra ra+ sa sb+ rb rb+ sb probing ionic r s + - r= 1 0.349 0.077 0.059 0.180 0.059 0.180 r= 2 0.077 0.349 0.180 0.059 0.180 0.059 r= 3 0.059 0.180 0.349 0.077 0.059 0.180 r= 4 0.180 0.059 0.077 0.349 0.180 0.059 r= 5 0.059 0.180 0.059 0.180 0.349 0.077 r= 6 0.180 0.059 0.180 0.059 0.077 0.349 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100000D+01 2 -0.556621D+00 0.100000D+01 3 0.134470D-02 -0.123928D+01 0.100000D+01 4 0.123928D+01 -0.134470D-02 0.556621D+00 0.100000D+01 5 -0.134468D-02 0.123928D+01 0.134468D-02 0.123928D+01 0.100000D+01 6 -0.123928D+01 0.134469D-02 0.123928D+01 0.134469D-02 0.556622D+00 6 6 0.100000D+01 MCSCF converged. Leave Link 510 at Thu Jul 7 11:28:55 2011, MaxMem= 655360000 cpu: 18.9 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00010 -0.00011 0.00007 0.00006 -0.00015 2 2S 0.00070 0.00084 -0.00064 -0.00056 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64 2S 0.68961 -0.06502 0.00000 0.00000 1.02574 65 2PX 0.00000 0.00000 0.00000 -0.03752 0.00000 66 2PY -0.27740 -0.09885 0.16449 0.00000 -0.14097 67 2PZ 0.16361 -0.05707 -0.28491 0.00000 -0.08139 68 3S -2.98712 -4.35191 0.00000 0.00000 3.53753 69 3PX 0.00000 0.00000 0.00000 -0.25205 0.00000 70 3PY 1.04475 -2.84696 -0.25134 0.00000 1.30348 71 3PZ -1.12638 -1.64370 0.43534 0.00000 0.75257 72 4XX 0.02821 -0.02448 0.00000 0.00000 -0.73725 73 4YY 0.09853 0.00059 0.03611 0.00000 -0.88685 74 4ZZ -0.02310 -0.00539 -0.03611 0.00000 -1.04509 75 4XY 0.00000 0.00000 0.00000 -0.33589 0.00000 76 4XZ 0.00000 0.00000 0.00000 -0.40164 0.00000 77 4YZ 0.03305 0.00598 -0.02408 0.00000 0.15824 78 7 C 1S 0.00024 0.11512 0.00000 0.00000 -0.21520 79 2S 0.03851 -0.06502 0.00000 0.00000 1.02574 80 2PX 0.00000 0.00000 0.00000 0.04010 0.00000 81 2PY 0.26692 0.09885 0.16449 0.00000 0.14097 82 2PZ 0.44463 -0.05707 0.28491 0.00000 -0.08139 83 3S -0.16682 -4.35191 0.00000 0.00000 3.53753 84 3PX 0.00000 0.00000 0.00000 0.26938 0.00000 85 3PY -1.40151 2.84696 -0.25134 0.00000 -1.30348 86 3PZ -2.38933 -1.64370 -0.43534 0.00000 0.75257 87 4XX 0.00158 -0.02448 0.00000 0.00000 -0.73725 88 4YY 0.06508 0.00059 -0.03611 0.00000 -0.88685 89 4ZZ -0.06086 -0.00539 0.03611 0.00000 -1.04509 90 4XY 0.00000 0.00000 0.00000 -0.38147 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.39030 0.00000 92 4YZ 0.03787 -0.00598 -0.02408 0.00000 -0.15824 93 8 H 1S -0.01007 -0.15979 0.00000 0.00000 -0.09193 94 2S -0.52573 1.26467 0.00000 0.00000 -0.14108 95 9 H 1S -0.00056 -0.15979 0.00000 0.00000 -0.09193 96 2S -0.02936 1.26467 0.00000 0.00000 -0.14108 97 10 H 1S 0.01007 0.15979 0.00000 0.00000 0.09193 98 2S 0.52573 -1.26467 0.00000 0.00000 0.14108 99 11 H 1S 0.00056 0.15979 0.00000 0.00000 0.09193 100 2S 0.02936 -1.26467 0.00000 0.00000 0.14108 101 12 H 1S 0.01064 -0.15979 0.00000 0.00000 -0.09193 102 2S 0.55509 1.26467 0.00000 0.00000 -0.14108 101 102 V V Eigenvalues -- 0.00000 0.00000 1 1 H 1S 0.00000 0.21627 2 2S 0.00000 -0.07584 3 2 C 1S 0.00000 0.06820 4 2S 0.00000 -0.03326 5 2PX -0.02089 0.00000 6 2PY 0.00000 -0.26700 7 2PZ 0.00000 0.17751 8 3S 0.00000 -0.22043 9 3PX -0.35722 0.00000 10 3PY 0.00000 0.24568 11 3PZ 0.00000 0.09109 12 4XX 0.00000 -0.05632 13 4YY 0.00000 0.09766 14 4ZZ 0.00000 0.03669 15 4XY 0.00000 0.00000 16 4XZ 0.49187 0.00000 17 4YZ 0.00000 -0.01570 18 3 C 1S 0.00000 0.06820 19 2S 0.00000 -0.03326 20 2PX 0.02089 0.00000 21 2PY 0.00000 0.26700 22 2PZ 0.00000 -0.17751 23 3S 0.00000 -0.22043 24 3PX 0.35722 0.00000 25 3PY 0.00000 -0.24568 26 3PZ 0.00000 -0.09109 27 4XX 0.00000 -0.05632 28 4YY 0.00000 0.09766 29 4ZZ 0.00000 0.03669 30 4XY 0.00000 0.00000 31 4XZ 0.49187 0.00000 32 4YZ 0.00000 -0.01570 33 4 C 1S 0.00000 -0.06920 34 2S 0.00000 0.03375 35 2PX 0.02089 0.00000 36 2PY 0.00000 -0.28376 37 2PZ 0.00000 0.13124 38 3S 0.00000 0.22368 39 3PX 0.35722 0.00000 40 3PY 0.00000 0.03751 41 3PZ 0.00000 -0.24985 42 4XX 0.00000 0.05715 43 4YY 0.00000 -0.06397 44 4ZZ 0.00000 -0.07237 45 4XY -0.42597 0.00000 46 4XZ -0.24595 0.00000 47 4YZ 0.00000 0.03845 48 5 C 1S 0.00000 0.00101 49 2S 0.00000 -0.00049 50 2PX 0.02089 0.00000 51 2PY 0.00000 0.25900 52 2PZ 0.00000 0.45384 53 3S 0.00000 -0.00325 54 3PX 0.35722 0.00000 55 3PY 0.00000 -0.24156 56 3PZ 0.00000 -0.41572 57 4XX 0.00000 -0.00083 58 4YY 0.00000 -0.02228 59 4ZZ 0.00000 0.02426 60 4XY 0.42597 0.00000 61 4XZ -0.24595 0.00000 62 4YZ 0.00000 -0.01491 63 6 C 1S 0.00000 -0.06920 64 2S 0.00000 0.03375 65 2PX -0.02089 0.00000 66 2PY 0.00000 0.28376 67 2PZ 0.00000 -0.13124 68 3S 0.00000 0.22368 69 3PX -0.35722 0.00000 70 3PY 0.00000 -0.03751 71 3PZ 0.00000 0.24985 72 4XX 0.00000 0.05715 73 4YY 0.00000 -0.06397 74 4ZZ 0.00000 -0.07237 75 4XY -0.42597 0.00000 76 4XZ -0.24595 0.00000 77 4YZ 0.00000 0.03845 78 7 C 1S 0.00000 0.00101 79 2S 0.00000 -0.00049 80 2PX -0.02089 0.00000 81 2PY 0.00000 -0.25900 82 2PZ 0.00000 -0.45384 83 3S 0.00000 -0.00325 84 3PX -0.35722 0.00000 85 3PY 0.00000 0.24156 86 3PZ 0.00000 0.41572 87 4XX 0.00000 -0.00083 88 4YY 0.00000 -0.02228 89 4ZZ 0.00000 0.02426 90 4XY 0.42597 0.00000 91 4XZ -0.24595 0.00000 92 4YZ 0.00000 -0.01491 93 8 H 1S 0.00000 -0.21945 94 2S 0.00000 0.07696 95 9 H 1S 0.00000 0.00319 96 2S 0.00000 -0.00112 97 10 H 1S 0.00000 -0.21945 98 2S 0.00000 0.07696 99 11 H 1S 0.00000 0.00319 100 2S 0.00000 -0.00112 101 12 H 1S 0.00000 0.21627 102 2S 0.00000 -0.07584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.480663 0.385025 0.000159 -0.031346 -0.031346 0.002581 2 C 0.385025 4.923790 -0.028287 0.532506 0.532506 -0.046480 3 C 0.000159 -0.028287 4.923790 -0.046480 -0.046480 0.532506 4 C -0.031346 0.532506 -0.046480 4.923790 -0.046480 -0.028287 5 C -0.031346 0.532506 -0.046480 -0.046480 4.923790 0.532506 6 C 0.002581 -0.046480 0.532506 -0.028287 0.532506 4.923790 7 C 0.002581 -0.046480 0.532506 0.532506 -0.028287 -0.046480 8 H -0.001659 -0.031346 0.002581 0.385025 0.002581 0.000159 9 H -0.001659 -0.031346 0.002581 0.002581 0.385025 -0.031346 10 H -0.000110 0.002581 -0.031346 0.000159 -0.031346 0.385025 11 H -0.000110 0.002581 -0.031346 -0.031346 0.000159 0.002581 12 H 0.000010 0.000159 0.385025 0.002581 0.002581 -0.031346 7 8 9 10 11 12 1 H 0.002581 -0.001659 -0.001659 -0.000110 -0.000110 0.000010 2 C -0.046480 -0.031346 -0.031346 0.002581 0.002581 0.000159 3 C 0.532506 0.002581 0.002581 -0.031346 -0.031346 0.385025 4 C 0.532506 0.385025 0.002581 0.000159 -0.031346 0.002581 5 C -0.028287 0.002581 0.385025 -0.031346 0.000159 0.002581 6 C -0.046480 0.000159 -0.031346 0.385025 0.002581 -0.031346 7 C 4.923790 -0.031346 0.000159 0.002581 0.385025 -0.031346 8 H -0.031346 0.480663 -0.000110 0.000010 -0.001659 -0.000110 9 H 0.000159 -0.000110 0.480663 -0.001659 0.000010 -0.000110 10 H 0.002581 0.000010 -0.001659 0.480663 -0.000110 -0.001659 11 H 0.385025 -0.001659 0.000010 -0.000110 0.480663 -0.001659 12 H -0.031346 -0.000110 -0.000110 -0.001659 -0.001659 0.480663 Mulliken atomic charges: 1 1 H 0.195209 2 C -0.195209 3 C -0.195209 4 C -0.195209 5 C -0.195209 6 C -0.195209 7 C -0.195209 8 H 0.195209 9 H 0.195209 10 H 0.195209 11 H 0.195209 12 H 0.195209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 457.8205 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= -39.2916 YY= -31.6262 ZZ= -31.6262 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1102 YY= 2.5551 ZZ= 2.5551 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= -41.6334 YYYY= -267.2857 ZZZZ= -267.2856 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.1766 XXZZ= -61.1765 YYZZ= -89.0952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.035456627803D+02 E-N=-9.443697755802D+02 KE= 2.305814411987D+02 Atomic contributions to Alpha molecular orbitals: Alpha occ 1 OE=0.000 is C5-s=0.30 C7-s=0.30 C2-s=0.19 C3-s=0.19 Alpha occ 2 OE=0.000 is C6-s=0.17 C7-s=0.17 C5-s=0.17 C4-s=0.17 C3-s=0.17 C2-s=0.17 Alpha occ 3 OE=0.000 is C7-s=0.30 C5-s=0.30 C3-s=0.19 C2-s=0.19 Alpha occ 4 OE=0.000 is C6-s=0.32 C4-s=0.32 C3-s=0.14 C2-s=0.14 Alpha occ 5 OE=0.000 is C2-s=0.17 C3-s=0.17 C5-s=0.17 C4-s=0.17 C7-s=0.17 C6-s=0.17 Alpha occ 6 OE=0.000 is C4-s=0.32 C6-s=0.32 C2-s=0.14 C3-s=0.14 Alpha occ 7 OE=0.000 is C4-s=0.15 C5-s=0.15 C6-s=0.15 C7-s=0.15 C3-s=0.15 C2-s=0.15 Alpha occ 8 OE=0.000 is C5-s=0.22 C7-s=0.22 C3-s=0.16 C2-s=0.16 Alpha occ 9 OE=0.000 is C4-s=0.25 C6-s=0.25 Alpha occ 10 OE=0.000 is C6-p=0.12 C4-p=0.12 C3-s=0.10 C2-s=0.10 Alpha occ 11 OE=0.000 is C4-s=0.14 C6-s=0.14 Alpha occ 12 OE=0.000 is C3-p=0.11 C2-p=0.11 C6-p=0.11 C4-p=0.11 C7-p=0.11 C5-p=0.11 Alpha occ 13 OE=0.000 is H12-s=0.07 Alpha occ 14 OE=0.000 is C3-p=0.17 C2-p=0.17 C5-p=0.17 C6-p=0.17 C7-p=0.17 C4-p=0.17 Alpha occ 15 OE=0.000 is C2-p=0.21 C3-p=0.21 H12-s=0.11 H1-s=0.11 Alpha occ 16 OE=0.000 is C6-p=0.17 C4-p=0.17 C7-p=0.15 C5-p=0.15 Alpha occ 17 OE=0.000 is C4-p=0.12 C6-p=0.12 C7-p=0.11 C5-p=0.11 C2-p=0.11 C3-p=0.11 Alpha occ 18 OE=0.000 is C2-p=0.12 C3-p=0.12 C5-p=0.12 C7-p=0.12 C4-p=0.11 C6-p=0.11 Alpha occ 19 OE=0.000 is C6-p=1.05 Alpha occ 20 OE=0.000 is C4-p=1.05 Alpha occ 21 OE=0.000 is C7-p=1.05 Alpha vir 22 OE=0.000 is C5-p=1.05 Alpha vir 23 OE=0.000 is C2-p=1.05 Alpha vir 24 OE=0.000 is C3-p=1.05 Alpha vir 25 OE=0.000 is H10-s=0.16 H8-s=0.16 H9-s=0.16 H11-s=0.16 H1-s=0.16 H12-s=0.16 Alpha vir 26 OE=0.000 is H10-s=0.31 H8-s=0.31 H11-s=0.24 H9-s=0.24 Alpha vir 27 OE=0.000 is H1-s=0.36 H12-s=0.36 H11-s=0.13 H9-s=0.13 Alpha vir 28 OE=0.000 is H10-s=0.27 H8-s=0.27 H9-s=0.24 H11-s=0.24 Alpha vir 29 OE=0.000 is H1-s=0.34 H12-s=0.34 Alpha vir 30 OE=0.000 is H12-s=0.23 H1-s=0.23 H11-s=0.23 H8-s=0.23 H10-s=0.23 H9-s=0.23 Alpha vir 31 OE=0.000 is C4-p=0.16 C6-p=0.16 C5-p=0.15 C7-p=0.15 Alpha vir 32 OE=0.000 is C5-p=0.28 C7-p=0.28 C3-p=0.16 C2-p=0.16 Alpha vir 33 OE=0.000 is C6-s=0.07 Alpha vir 34 OE=0.000 is C6-p=0.27 C4-p=0.27 C3-p=0.17 C2-p=0.17 Alpha vir 35 OE=0.000 is C3-s=0.09 Alpha vir 36 OE=0.000 is C6-s=0.13 C4-s=0.13 C7-p=0.12 C5-p=0.12 C3-s=0.11 C2-s=0.11 Alpha vir 37 OE=0.000 is C2-p=0.19 C3-p=0.19 C7-p=0.11 C5-p=0.11 Alpha vir 38 OE=0.000 is C4-p=0.13 C6-p=0.13 Alpha vir 39 OE=0.000 is C3-d=0.16 C2-d=0.16 C6-d=0.16 C7-d=0.16 C5-d=0.16 C4-d=0.16 Alpha vir 40 OE=0.000 is C2-d=0.19 C3-d=0.19 C5-d=0.19 C7-d=0.19 Alpha vir 41 OE=0.000 is C4-d=0.26 C6-d=0.26 Alpha vir 42 OE=0.000 is C5-p=0.25 C7-p=0.25 C3-p=0.24 C2-p=0.24 Alpha vir 43 OE=0.000 is C2-d=0.16 C3-d=0.16 C5-d=0.16 C4-d=0.16 C7-d=0.16 C6-d=0.16 Alpha vir 44 OE=0.000 is C2-d=0.22 C3-d=0.22 C5-d=0.17 C7-d=0.17 Alpha vir 45 OE=0.000 is C7-p=0.16 C6-p=0.16 C5-p=0.16 C4-p=0.16 C3-p=0.16 C2-p=0.16 Alpha vir 46 OE=0.000 is C7-p=0.33 C5-p=0.33 C2-p=0.10 C3-p=0.10 Alpha vir 47 OE=0.000 is C6-s=0.34 C4-s=0.34 C7-s=0.18 C5-s=0.18 Alpha vir 48 OE=0.000 is C5-s=0.21 C7-s=0.21 Alpha vir 49 OE=0.000 is C2-d=0.30 C3-d=0.30 C7-d=0.10 C5-d=0.10 Alpha vir 50 OE=0.000 is C4-d=0.25 C6-d=0.25 C5-d=0.20 C7-d=0.20 Alpha vir 51 OE=0.000 is C5-d=0.17 C4-d=0.17 C7-d=0.17 C6-d=0.17 C2-d=0.17 C3-d=0.17 Alpha vir 52 OE=0.000 is C4-p=0.24 C6-p=0.24 Alpha vir 53 OE=0.000 is C5-d=0.28 C7-d=0.28 Alpha vir 54 OE=0.000 is C2-d=0.26 C3-d=0.26 C4-d=0.20 C6-d=0.20 Alpha vir 55 OE=0.000 is C3-p=0.12 C2-p=0.12 C5-p=0.12 C7-p=0.12 C4-p=0.12 C6-p=0.12 Alpha vir 56 OE=0.000 is C6-p=0.17 C7-p=0.17 C5-p=0.17 C4-p=0.17 C3-p=0.17 C2-p=0.17 Alpha vir 57 OE=0.000 is C6-d=0.13 C7-d=0.13 C4-d=0.13 C5-d=0.13 C3-d=0.13 C2-d=0.13 Alpha vir 58 OE=0.000 is C3-s=0.34 C2-s=0.34 C7-s=0.19 C5-s=0.19 Alpha vir 59 OE=0.000 is C7-s=0.16 C5-s=0.16 Alpha vir 60 OE=0.000 is C5-s=0.08 Alpha vir 61 OE=0.000 is C7-d=0.16 C4-d=0.16 C5-d=0.16 C6-d=0.16 C2-d=0.16 C3-d=0.16 Alpha vir 62 OE=0.000 is C7-d=0.26 C5-d=0.26 C2-d=0.19 C3-d=0.19 Alpha vir 63 OE=0.000 is C5-p=0.27 C7-p=0.27 C2-p=0.11 C3-p=0.11 Alpha vir 64 OE=0.000 is C6-d=0.31 C4-d=0.31 C2-d=0.12 C3-d=0.12 Alpha vir 65 OE=0.000 is C3-d=0.25 C2-d=0.25 C6-d=0.13 C4-d=0.13 C7-d=0.11 C5-d=0.11 Alpha vir 66 OE=0.000 is C7-d=0.26 C5-d=0.26 C2-d=0.21 C3-d=0.21 Alpha vir 67 OE=0.000 is C4-d=0.15 C5-d=0.15 C6-d=0.15 C7-d=0.15 C2-d=0.15 C3-d=0.15 Alpha vir 68 OE=0.000 is C5-p=0.13 C7-p=0.13 Alpha vir 69 OE=0.000 is C7-p=0.10 Alpha vir 70 OE=0.000 is C6-p=0.33 C4-p=0.33 Alpha vir 71 OE=0.000 is C3-d=0.16 C2-d=0.16 C6-d=0.16 C7-d=0.16 C5-d=0.16 C4-d=0.16 Alpha vir 72 OE=0.000 is C4-p=0.17 C6-p=0.17 C2-p=0.17 C3-p=0.17 Alpha vir 73 OE=0.000 is C5-d=0.29 C7-d=0.29 C2-d=0.18 C3-d=0.18 Alpha vir 74 OE=0.000 is C5-p=0.18 C7-p=0.18 C2-p=0.18 C3-p=0.18 Alpha vir 75 OE=0.000 is C7-p=0.24 C5-p=0.24 C3-p=0.14 C2-p=0.14 Alpha vir 76 OE=0.000 is C4-d=0.30 C6-d=0.30 C3-d=0.12 C2-d=0.12 Alpha vir 77 OE=0.000 is C6-p=0.23 C4-p=0.23 C3-p=0.15 C2-p=0.15 Alpha vir 78 OE=0.000 is C3-d=0.15 C2-d=0.15 C6-d=0.15 C7-d=0.15 C5-d=0.15 C4-d=0.15 Alpha vir 79 OE=0.000 is C3-d=0.17 C2-d=0.17 C6-d=0.17 C7-d=0.17 C4-d=0.17 C5-d=0.17 Alpha vir 80 OE=0.000 is C6-d=0.22 C4-d=0.22 C3-d=0.20 C2-d=0.20 Alpha vir 81 OE=0.000 is C3-d=0.32 C2-d=0.32 C7-d=0.14 C5-d=0.14 Alpha vir 82 OE=0.000 is C6-p=0.24 C4-p=0.24 C3-p=0.16 C2-p=0.16 Alpha vir 83 OE=0.000 is C4-d=0.29 C6-d=0.29 C5-d=0.19 C7-d=0.19 Alpha vir 84 OE=0.000 is C2-p=0.17 C3-p=0.17 C4-p=0.17 C5-p=0.17 C7-p=0.17 C6-p=0.17 Alpha vir 85 OE=0.000 is C3-d=0.25 C2-d=0.25 C6-d=0.14 C4-d=0.14 C7-d=0.11 C5-d=0.11 Alpha vir 86 OE=0.000 is C4-p=0.32 C6-p=0.32 C7-p=0.32 C5-p=0.32 C3-p=0.32 C2-p=0.32 Alpha vir 87 OE=0.000 is C7-d=0.26 C5-d=0.26 C3-d=0.11 C2-d=0.11 Alpha vir 88 OE=0.000 is C3-d=0.17 C2-d=0.17 C6-d=0.17 C7-d=0.17 C5-d=0.17 C4-d=0.17 Alpha vir 89 OE=0.000 is C4-d=0.24 C6-d=0.24 C7-d=0.12 C5-d=0.12 Alpha vir 90 OE=0.000 is C4-d=0.23 C6-d=0.23 C2-d=0.19 C3-d=0.19 Alpha vir 91 OE=0.000 is C4-p=0.17 C7-p=0.17 C6-p=0.17 C5-p=0.17 C3-p=0.17 C2-p=0.17 Alpha vir 92 OE=0.000 is C5-d=0.22 C7-d=0.22 C6-d=0.19 C4-d=0.19 Alpha vir 93 OE=0.000 is C4-d=0.31 C6-d=0.31 C2-d=0.14 C3-d=0.14 Alpha vir 94 OE=0.000 is C5-d=0.30 C7-d=0.30 C4-d=0.12 C6-d=0.12 Alpha vir 95 OE=0.000 is C6-p=0.27 C4-p=0.27 C3-p=0.23 C2-p=0.23 Alpha vir 96 OE=0.000 is C2-s=0.16 C3-s=0.16 C4-s=0.15 C6-s=0.15 C5-p=0.11 C7-p=0.11 Alpha vir 97 OE=0.000 is C2-s=0.19 C3-s=0.19 C6-s=0.19 C7-s=0.19 C4-s=0.19 C5-s=0.19 Alpha vir 98 OE=0.000 is C7-p=0.16 C5-p=0.16 C6-p=0.16 C4-p=0.16 C2-p=0.16 C3-p=0.16 Alpha vir 99 OE=0.000 is C5-d=0.22 C7-d=0.22 C6-d=0.20 C4-d=0.20 Alpha vir 100 OE=0.000 is C2-d=0.17 C3-d=0.17 C5-d=0.17 C4-d=0.17 C7-d=0.17 C6-d=0.17 Alpha vir 101 OE=0.000 is C5-d=0.17 C7-d=0.17 C4-d=0.17 C6-d=0.17 C2-d=0.17 C3-d=0.17 Alpha vir 102 OE=0.000 is C5-p=0.22 C7-p=0.22 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 15.993412 2 O 0.000000 15.986213 3 O 0.000000 16.008981 4 O 0.000000 16.008981 5 O 0.000000 16.019366 6 O 0.000000 15.993412 7 O 0.000000 1.449141 8 O 0.000000 1.557716 9 O 0.000000 1.557716 10 O 0.000000 1.425729 11 O 0.000000 1.425729 12 O 0.000000 0.924361 13 O 0.000000 1.258751 14 O 0.000000 1.436821 15 O 0.000000 1.186881 16 O 0.000000 1.186881 17 O 0.000000 1.377842 18 O 0.000000 1.377842 19 O 0.000000 1.414710 20 O 0.000000 1.414710 21 O 0.000000 1.414710 22 V 0.000000 1.414710 23 V 0.000000 1.414710 24 V 0.000000 1.414710 25 V 0.000000 0.811795 26 V 0.000000 0.821457 27 V 0.000000 0.821457 28 V 0.000000 1.006675 29 V 0.000000 1.006675 30 V 0.000000 0.906008 31 V 0.000000 1.290839 32 V 0.000000 1.332669 33 V 0.000000 1.621760 34 V 0.000000 1.332669 35 V 0.000000 1.503054 36 V 0.000000 1.827434 37 V 0.000000 1.290838 38 V 0.000000 2.545989 39 V 0.000000 10.182875 40 V 0.000000 3.502533 41 V 0.000000 3.502533 42 V 0.000000 2.077590 43 V 0.000000 5.210876 44 V 0.000000 3.671596 45 V 0.000000 3.276541 46 V 0.000000 1.891857 47 V 0.000000 2.112713 48 V 0.000000 2.722639 49 V 0.000000 4.470612 50 V 0.000000 4.470612 51 V 0.000000 3.925792 52 V 0.000000 2.547009 53 V 0.000000 3.586815 54 V 0.000000 2.696092 55 V 0.000000 2.730124 56 V 0.000000 2.027553 57 V 0.000000 3.252048 58 V 0.000000 2.112713 59 V 0.000000 1.827434 60 V 0.000000 2.586954 61 V 0.000000 4.994323 62 V 0.000000 4.596475 63 V 0.000000 2.865800 64 V 0.000000 3.562086 65 V 0.000000 3.339372 66 V 0.000000 3.562086 67 V 0.000000 4.229722 68 V 0.000000 2.545989 69 V 0.000000 3.057548 70 V 0.000000 2.077590 71 V 0.000000 2.930826 72 V 0.000000 2.537051 73 V 0.000000 10.203114 74 V 0.000000 2.547009 75 V 0.000000 2.351063 76 V 0.000000 4.596475 77 V 0.000000 2.351063 78 V 0.000000 3.169096 79 V 0.000000 2.531977 80 V 0.000000 4.104508 81 V 0.000000 10.144919 82 V 0.000000 2.865800 83 V 0.000000 10.144919 84 V 0.000000 1.727932 85 V 0.000000 2.670276 86 V 0.000000 2.966801 87 V 0.000000 4.104508 88 V 0.000000 2.396390 89 V 0.000000 3.671596 90 V 0.000000 3.586815 91 V 0.000000 1.541780 92 V 0.000000 2.670276 93 V 0.000000 10.203114 94 V 0.000000 2.696092 95 V 0.000000 1.891857 96 V 0.000000 2.722639 97 V 0.000000 2.844384 98 V 0.000000 1.462021 99 V 0.000000 3.339373 100 V 0.000000 10.430369 101 V 0.000000 3.530718 102 V 0.000000 2.537051 Total kinetic energy from orbitals= 2.328398076451D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 7 11:28:56 2011, MaxMem= 655360000 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-15-34-1\SP\CASSCF\6-31G(d)\C6H6\JJSERRAN\07-Jul-2011\0\\# p CASSCF(6,6,nofulldiag)/6-31G*,Pop=AllOrbitals,gfinput,iop(6/7=3,4/46 =1,5/39=2300001,5/42=1),nosymm,guess=read,geom=check\\Pij Analysis\\0, 1\H,0,0.,0.,2.47186\C,0,0.,0.,1.396356\C,0,0.,0.,-1.396356\C,0,0.,1.20 928,0.698178\C,0,0.,-1.20928,0.698178\C,0,0.,-1.20928,-0.698178\C,0,0. ,1.20928,-0.698178\H,0,0.,2.140694,1.23593\H,0,0.,-2.140694,1.23593\H, 0,0.,-2.140694,-1.23593\H,0,0.,2.140694,-1.23593\H,0,0.,0.,-2.47186\\V ersion=EM64L-GDVRevH.08\HF=-230.7764535\RMSD=0.000e+00\Dipole=0.,0.,0. \Quadrupole=-3.7993385,1.8996712,1.8996673,0.,0.,0.\PG=D02H [C2"(H1C1. C1H1),SG(C4H4)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Thu Jul 7 11:28:57 2011.