Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5229103.cx1/Gau-9073.inp -scrdir=/tmp/pbs.5229103.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 9103. 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 4-Mar-2011 ****************************************** %nosave %chk=CAS10_test --------------------------- #p HF/4-31g pop=full nosymm --------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 12:48:36 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ------------------------------------------------------ Naphthalene HF Linkto CASSCF singlet full calculation. ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.4261 -0.70881 0. C -1.2412 -1.40206 0. C 0. -0.70919 0. C 0. 0.70919 0. C -1.2412 1.40206 0. C -2.4261 0.70881 0. H 1.23306 -2.5019 0. H -3.38798 -1.24247 0. H -1.23306 -2.5019 0. C 1.2412 -1.40206 0. C 1.2412 1.40206 0. H -1.23306 2.5019 0. H -3.38798 1.24247 0. C 2.4261 0.70881 0. C 2.4261 -0.70881 0. H 1.23306 2.5019 0. H 3.38798 1.24247 0. H 3.38798 -1.24247 0. NAtoms= 18 NQM= 18 NQMF= 0 NMic= 0 NMicF= 0 NTot= 18. 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 12 12 12 12 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 1 1 12 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 0 0 1 1 1 AtZEff= 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 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 12:48:36 2011, MaxMem= 33554432 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 -2.426104 -0.708815 0.000000 2 6 0 -1.241200 -1.402057 0.000000 3 6 0 0.000000 -0.709186 0.000000 4 6 0 0.000000 0.709186 0.000000 5 6 0 -1.241200 1.402057 0.000000 6 6 0 -2.426104 0.708815 0.000000 7 1 0 1.233064 -2.501900 0.000000 8 1 0 -3.387976 -1.242474 0.000000 9 1 0 -1.233064 -2.501900 0.000000 10 6 0 1.241200 -1.402057 0.000000 11 6 0 1.241200 1.402057 0.000000 12 1 0 -1.233064 2.501900 0.000000 13 1 0 -3.387976 1.242474 0.000000 14 6 0 2.426104 0.708815 0.000000 15 6 0 2.426104 -0.708815 0.000000 16 1 0 1.233064 2.501900 0.000000 17 1 0 3.387976 1.242474 0.000000 18 1 0 3.387976 -1.242474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426104 1.421494 0.000000 4 C 2.810108 2.449066 1.418372 0.000000 5 C 2.420698 2.804114 2.449066 1.421494 0.000000 6 C 1.417630 2.420698 2.810108 2.426104 1.372801 7 H 4.074882 2.707699 2.175837 3.439697 4.621997 8 H 1.099995 2.152700 3.429691 3.909905 3.406199 9 H 2.153717 1.099873 2.175837 3.439697 3.903965 10 C 3.732251 2.482399 1.421494 2.449066 3.745044 11 C 4.231417 3.745044 2.449066 1.421494 2.482399 12 H 3.425205 3.903965 3.439697 2.175837 1.099873 13 H 2.175483 3.406199 3.909905 3.429691 2.152700 14 C 5.055056 4.231417 2.810108 2.426104 3.732251 15 C 4.852208 3.732251 2.426104 2.810108 4.231417 16 H 4.868079 4.621997 3.439697 2.175837 2.707699 17 H 6.132785 5.331305 3.909905 3.429691 4.631926 18 H 5.838520 4.631926 3.429691 3.909905 5.331305 6 7 8 9 10 6 C 0.000000 7 H 4.868079 0.000000 8 H 2.175483 4.789589 0.000000 9 H 3.425205 2.466128 2.495957 0.000000 10 C 4.231417 1.099873 4.631926 2.707699 0.000000 11 C 3.732251 3.903965 5.331305 4.621997 2.804114 12 H 2.153717 5.578512 4.320183 5.003799 4.621997 13 H 1.099995 5.947633 2.484947 4.320183 5.331305 14 C 4.852208 3.425205 6.132785 4.868079 2.420698 15 C 5.055056 2.153717 5.838520 4.074882 1.372801 16 H 4.074882 5.003799 5.947633 5.578512 3.903965 17 H 5.838520 4.320183 7.217236 5.947633 3.406199 18 H 6.132785 2.495957 6.775952 4.789589 2.152700 11 12 13 14 15 11 C 0.000000 12 H 2.707699 0.000000 13 H 4.631926 2.495957 0.000000 14 C 1.372801 4.074882 5.838520 0.000000 15 C 2.420698 4.868079 6.132785 1.417630 0.000000 16 H 1.099873 2.466128 4.789589 2.153717 3.425205 17 H 2.152700 4.789589 6.775952 1.099995 2.175483 18 H 3.406199 5.947633 7.217236 2.175483 1.099995 16 17 18 16 H 0.000000 17 H 2.495957 0.000000 18 H 4.320183 2.484947 0.000000 Symmetry turned off by external request. Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Rotational constants (GHZ): 3.1196116 1.2360175 0.8852670 Leave Link 202 at Fri Mar 4 12:48:36 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 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. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5925984256 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 12:48:36 2011, MaxMem= 33554432 cpu: 0.0 (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= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Leave Link 302 at Fri Mar 4 12:48:37 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 12:48:37 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 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= -383.402437140499 Leave Link 401 at Fri Mar 4 12:48:38 2011, MaxMem= 33554432 cpu: 0.9 (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. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=16936132. IEnd= 53162 IEndB= 53162 NGot= 33554432 MDV= 17446269 LenX= 17446269 LenY= 17434592 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= -382.448638751150 DIIS: error= 7.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.448638751150 IErMin= 1 ErrMin= 7.39D-02 ErrMax= 7.39D-02 EMaxC= 1.00D-01 BMatC= 3.83D-01 BMatP= 3.83D-01 IDIUse=3 WtCom= 2.61D-01 WtEn= 7.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.390 Goal= None Shift= 0.000 GapD= 0.390 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.61D-03 MaxDP=7.42D-02 OVMax= 1.17D-01 Cycle 2 Pass 1 IDiag 1: E= -382.638866949229 Delta-E= -0.190228198079 Rises=F Damp=T DIIS: error= 2.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -382.638866949229 IErMin= 2 ErrMin= 2.95D-02 ErrMax= 2.95D-02 EMaxC= 1.00D-01 BMatC= 7.44D-02 BMatP= 3.83D-01 IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01 Coeff-Com: -0.674D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.475D+00 0.147D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=4.28D-03 MaxDP=3.91D-02 DE=-1.90D-01 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: E= -382.805638380334 Delta-E= -0.166771431106 Rises=F Damp=F DIIS: error= 1.60D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -382.805638380334 IErMin= 3 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 7.44D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.647D-01-0.171D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.637D-01-0.168D+00 0.110D+01 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=3.39D-03 DE=-1.67D-01 OVMax= 7.16D-03 Cycle 4 Pass 1 IDiag 1: E= -382.806060403165 Delta-E= -0.000422022831 Rises=F Damp=F DIIS: error= 9.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -382.806060403165 IErMin= 4 ErrMin= 9.37D-04 ErrMax= 9.37D-04 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Coeff-Com: 0.147D-01-0.366D-01 0.134D+00 0.888D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.146D-01-0.363D-01 0.133D+00 0.889D+00 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=8.68D-05 MaxDP=7.95D-04 DE=-4.22D-04 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: E= -382.806105823511 Delta-E= -0.000045420346 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -382.806105823511 IErMin= 5 ErrMin= 4.50D-04 ErrMax= 4.50D-04 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03 Coeff-Com: -0.632D-02 0.173D-01-0.132D+00 0.961D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.629D-02 0.172D-01-0.132D+00 0.957D-01 0.103D+01 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=5.97D-04 DE=-4.54D-05 OVMax= 2.00D-03 SCF Done: E(RHF) = -382.806105824 A.U. after 5 cycles Convg = 0.4367D-04 -V/T = 2.0002 KE= 3.827143319598D+02 PE=-1.806637399428D+03 EE= 5.835243632188D+02 Leave Link 502 at Fri Mar 4 12:48:40 2011, MaxMem= 33554432 cpu: 1.3 (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 -- -11.22574 -11.22506 -11.21992 -11.21987 -11.21974 Alpha occ. eigenvalues -- -11.21970 -11.21891 -11.21889 -11.21847 -11.21846 Alpha occ. eigenvalues -- -1.17677 -1.10874 -1.04703 -1.00547 -0.97820 Alpha occ. eigenvalues -- -0.84824 -0.83119 -0.80849 -0.69621 -0.69513 Alpha occ. eigenvalues -- -0.67503 -0.61513 -0.60862 -0.58095 -0.57793 Alpha occ. eigenvalues -- -0.55685 -0.53243 -0.51500 -0.47876 -0.46875 Alpha occ. eigenvalues -- -0.44502 -0.38254 -0.31745 -0.28477 Alpha virt. eigenvalues -- 0.09992 0.13499 0.19520 0.23226 0.25351 Alpha virt. eigenvalues -- 0.26072 0.29032 0.31028 0.31444 0.32447 Alpha virt. eigenvalues -- 0.33468 0.35696 0.42269 0.43150 0.47659 Alpha virt. eigenvalues -- 0.50439 0.50809 0.52474 0.53230 0.55977 Alpha virt. eigenvalues -- 0.73447 0.76192 0.76581 0.78478 0.82299 Alpha virt. eigenvalues -- 0.82508 0.82520 0.86532 0.89760 0.90235 Alpha virt. eigenvalues -- 0.91106 0.91775 0.92254 0.94173 0.94484 Alpha virt. eigenvalues -- 0.95307 0.95933 0.96904 0.97951 1.00520 Alpha virt. eigenvalues -- 1.02437 1.02892 1.08754 1.16547 1.16645 Alpha virt. eigenvalues -- 1.16773 1.17691 1.18098 1.18163 1.21202 Alpha virt. eigenvalues -- 1.25152 1.26305 1.32383 1.37482 1.37729 Alpha virt. eigenvalues -- 1.38498 1.43489 1.47724 1.48577 1.49218 Alpha virt. eigenvalues -- 1.51382 1.55385 1.58124 1.59600 1.68289 Alpha virt. eigenvalues -- 1.74961 1.85534 1.88282 1.89615 1.94111 Alpha virt. eigenvalues -- 2.35798 2.38485 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22574 -11.22506 -11.21992 -11.21987 -11.21974 1 1 C 1S -0.00008 0.00500 0.34095 0.35274 0.22390 2 2S -0.00038 0.00044 0.01788 0.01832 0.01248 3 2PX -0.00032 -0.00018 -0.00025 -0.00029 -0.00041 4 2PY 0.00007 0.00019 -0.00027 -0.00027 0.00077 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00054 -0.00561 -0.00646 -0.00591 -0.00684 7 3PX 0.00022 -0.00283 0.00107 0.00147 0.00106 8 3PY -0.00051 -0.00137 0.00084 0.00045 -0.00292 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.03483 0.04117 0.36108 0.34856 0.44335 11 2S -0.00008 0.00039 0.02028 0.01888 0.02535 12 2PX -0.00085 -0.00059 0.00059 0.00050 0.00033 13 2PY -0.00059 -0.00036 -0.00021 -0.00012 0.00020 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00812 0.01051 -0.01483 -0.01060 -0.01733 16 3PX 0.00478 0.00178 -0.00326 -0.00071 -0.00165 17 3PY 0.00236 0.00606 -0.00203 -0.00088 -0.00158 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.70069 0.70036 0.00000 -0.03491 0.00000 20 2S 0.03938 0.04380 0.00000 -0.00415 0.00000 21 2PX 0.00000 0.00000 0.00150 0.00000 0.00093 22 2PY -0.00083 0.00126 0.00000 0.00001 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.02771 -0.05574 0.00000 0.00754 0.00000 25 3PX 0.00000 0.00000 -0.00800 0.00000 -0.00626 26 3PY 0.00510 -0.01369 0.00000 -0.00009 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.70069 -0.70036 0.00000 -0.03491 0.00000 29 2S 0.03938 -0.04380 0.00000 -0.00415 0.00000 30 2PX 0.00000 0.00000 0.00150 0.00000 -0.00093 31 2PY 0.00083 0.00126 0.00000 -0.00001 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.02771 0.05574 0.00000 0.00754 0.00000 34 3PX 0.00000 0.00000 -0.00800 0.00000 0.00626 35 3PY -0.00510 -0.01369 0.00000 0.00009 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.03483 -0.04117 0.36108 0.34856 -0.44335 38 2S -0.00008 -0.00039 0.02028 0.01888 -0.02535 39 2PX -0.00085 0.00059 0.00059 0.00050 -0.00033 40 2PY 0.00059 -0.00036 0.00021 0.00012 0.00020 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00812 -0.01051 -0.01483 -0.01060 0.01733 43 3PX 0.00478 -0.00178 -0.00326 -0.00071 0.00165 44 3PY -0.00236 0.00606 0.00203 0.00088 -0.00158 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00008 -0.00500 0.34095 0.35274 -0.22390 47 2S -0.00038 -0.00044 0.01788 0.01832 -0.01248 48 2PX -0.00032 0.00018 -0.00025 -0.00029 0.00041 49 2PY -0.00007 0.00019 0.00027 0.00027 0.00077 50 2PZ 0.00000 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0.00000 0.14422 90 3PY 0.09592 0.00000 0.00000 0.00000 0.08926 91 3PZ 0.00000 0.13423 0.00000 0.00000 0.00000 92 15 C 1S -0.00171 0.00000 0.00108 0.00000 -0.00043 93 2S 0.02676 0.00000 0.01365 0.00000 0.02290 94 2PX 0.00000 0.00000 0.00000 -0.00669 0.00000 95 2PY 0.08001 0.00000 0.03337 0.00000 0.02887 96 2PZ 0.00000 0.01007 0.00000 0.00000 0.00000 97 3S 0.03337 0.00000 0.01568 0.00000 0.02667 98 3PX 0.00000 0.00000 0.00000 -0.02729 0.00000 99 3PY 0.02887 0.00000 0.02667 0.00000 0.00964 100 3PZ 0.00000 0.02142 0.00000 0.00000 0.00000 101 16 H 1S -0.00032 0.00000 -0.00021 0.00187 -0.00574 102 2S -0.00318 0.00000 -0.00095 0.00058 -0.00950 103 17 H 1S 0.01953 0.00000 0.04025 0.07182 0.02167 104 2S 0.00973 0.00000 0.02129 0.05110 0.01573 105 18 H 1S -0.00038 0.00000 -0.00109 -0.00302 -0.00181 106 2S -0.00452 0.00000 -0.00367 -0.00409 -0.00659 91 92 93 94 95 91 3PZ 0.22003 92 15 C 1S 0.00000 2.05124 93 2S 0.00000 -0.00304 0.23677 94 2PX 0.00000 0.00000 0.00000 0.36854 95 2PY 0.00000 0.00000 0.00000 0.00000 0.36994 96 2PZ 0.02142 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.04642 0.18871 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.11949 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.09592 100 3PZ 0.04359 0.00000 0.00000 0.00000 0.00000 101 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00004 0.00002 0.00020 103 17 H 1S 0.00000 0.00000 -0.00011 -0.00008 -0.00038 104 2S 0.00000 0.00016 -0.00154 -0.00069 -0.00452 105 18 H 1S 0.00000 -0.00179 0.02493 0.06364 0.01953 106 2S 0.00000 -0.00082 0.01227 0.03156 0.00973 96 97 98 99 100 96 2PZ 0.25740 97 3S 0.00000 0.26982 98 3PX 0.00000 0.00000 0.14422 99 3PY 0.00000 0.00000 0.00000 0.08926 100 3PZ 0.13423 0.00000 0.00000 0.00000 0.22003 101 16 H 1S 0.00000 0.00000 -0.00003 0.00011 0.00000 102 2S 0.00000 0.00015 0.00000 0.00157 0.00000 103 17 H 1S 0.00000 -0.00109 -0.00302 -0.00181 0.00000 104 2S 0.00000 -0.00367 -0.00409 -0.00659 0.00000 105 18 H 1S 0.00000 0.04025 0.07182 0.02167 0.00000 106 2S 0.00000 0.02129 0.05110 0.01573 0.00000 101 102 103 104 105 101 16 H 1S 0.21573 102 2S 0.08472 0.08494 103 17 H 1S -0.00001 -0.00029 0.21629 104 2S -0.00030 -0.00055 0.08617 0.08623 105 18 H 1S 0.00000 0.00000 -0.00001 -0.00027 0.21629 106 2S 0.00000 -0.00009 -0.00027 -0.00039 0.08617 106 106 2S 0.08623 Gross orbital populations: 1 1 1 C 1S 1.99651 2 2S 0.59370 3 2PX 0.68783 4 2PY 0.69013 5 2PZ 0.47713 6 3S 0.60277 7 3PX 0.36738 8 3PY 0.25475 9 3PZ 0.52660 10 2 C 1S 1.99652 11 2S 0.59616 12 2PX 0.70587 13 2PY 0.66917 14 2PZ 0.47944 15 3S 0.56874 16 3PX 0.19168 17 3PY 0.42835 18 3PZ 0.52258 19 3 C 1S 1.99668 20 2S 0.60003 21 2PX 0.70053 22 2PY 0.69643 23 2PZ 0.48382 24 3S 0.53969 25 3PX 0.31984 26 3PY 0.23017 27 3PZ 0.50466 28 4 C 1S 1.99668 29 2S 0.60003 30 2PX 0.70053 31 2PY 0.69643 32 2PZ 0.48382 33 3S 0.53969 34 3PX 0.31984 35 3PY 0.23017 36 3PZ 0.50466 37 5 C 1S 1.99652 38 2S 0.59616 39 2PX 0.70587 40 2PY 0.66917 41 2PZ 0.47944 42 3S 0.56874 43 3PX 0.19168 44 3PY 0.42835 45 3PZ 0.52258 46 6 C 1S 1.99651 47 2S 0.59370 48 2PX 0.68783 49 2PY 0.69013 50 2PZ 0.47713 51 3S 0.60277 52 3PX 0.36738 53 3PY 0.25475 54 3PZ 0.52660 55 7 H 1S 0.52997 56 2S 0.27190 57 8 H 1S 0.53049 58 2S 0.27640 59 9 H 1S 0.52997 60 2S 0.27190 61 10 C 1S 1.99652 62 2S 0.59616 63 2PX 0.70587 64 2PY 0.66917 65 2PZ 0.47944 66 3S 0.56874 67 3PX 0.19168 68 3PY 0.42835 69 3PZ 0.52258 70 11 C 1S 1.99652 71 2S 0.59616 72 2PX 0.70587 73 2PY 0.66917 74 2PZ 0.47944 75 3S 0.56874 76 3PX 0.19168 77 3PY 0.42835 78 3PZ 0.52258 79 12 H 1S 0.52997 80 2S 0.27190 81 13 H 1S 0.53049 82 2S 0.27640 83 14 C 1S 1.99651 84 2S 0.59370 85 2PX 0.68783 86 2PY 0.69013 87 2PZ 0.47713 88 3S 0.60277 89 3PX 0.36738 90 3PY 0.25475 91 3PZ 0.52660 92 15 C 1S 1.99651 93 2S 0.59370 94 2PX 0.68783 95 2PY 0.69013 96 2PZ 0.47713 97 3S 0.60277 98 3PX 0.36738 99 3PY 0.25475 100 3PZ 0.52660 101 16 H 1S 0.52997 102 2S 0.27190 103 17 H 1S 0.53049 104 2S 0.27640 105 18 H 1S 0.53049 106 2S 0.27640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985008 0.559041 -0.067791 -0.016184 -0.069650 0.470246 2 C 0.559041 4.944255 0.448960 -0.037407 -0.024531 -0.069650 3 C -0.067791 0.448960 4.994647 0.484537 -0.037407 -0.016184 4 C -0.016184 -0.037407 0.484537 4.994647 0.448960 -0.067791 5 C -0.069650 -0.024531 -0.037407 0.448960 4.944255 0.559041 6 C 0.470246 -0.069650 -0.016184 -0.067791 0.559041 4.985008 7 H 0.000114 0.001962 -0.035135 0.001548 -0.000108 0.000010 8 H 0.380924 -0.023826 0.002228 0.000115 0.002253 -0.027411 9 H -0.021279 0.381076 -0.035135 0.001548 0.000163 0.002053 10 C 0.001621 -0.028608 0.448960 -0.037407 0.003167 0.000216 11 C 0.000216 0.003167 -0.037407 0.448960 -0.028608 0.001621 12 H 0.002053 0.000163 0.001548 -0.035135 0.381076 -0.021279 13 H -0.027411 0.002253 0.000115 0.002228 -0.023826 0.380924 14 C 0.000015 0.000216 -0.016184 -0.067791 0.001621 -0.000121 15 C -0.000121 0.001621 -0.067791 -0.016184 0.000216 0.000015 16 H 0.000010 -0.000108 0.001548 -0.035135 0.001962 0.000114 17 H 0.000000 0.000000 0.000115 0.002228 -0.000080 0.000001 18 H 0.000001 -0.000080 0.002228 0.000115 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000114 0.380924 -0.021279 0.001621 0.000216 0.002053 2 C 0.001962 -0.023826 0.381076 -0.028608 0.003167 0.000163 3 C -0.035135 0.002228 -0.035135 0.448960 -0.037407 0.001548 4 C 0.001548 0.000115 0.001548 -0.037407 0.448960 -0.035135 5 C -0.000108 0.002253 0.000163 0.003167 -0.028608 0.381076 6 C 0.000010 -0.027411 0.002053 0.000216 0.001621 -0.021279 7 H 0.470119 -0.000004 0.002591 0.381076 0.000163 0.000001 8 H -0.000004 0.474866 -0.001154 -0.000080 0.000000 -0.000090 9 H 0.002591 -0.001154 0.470119 0.001962 -0.000108 0.000008 10 C 0.381076 -0.000080 0.001962 4.944255 -0.024531 -0.000108 11 C 0.000163 0.000000 -0.000108 -0.024531 4.944255 0.001962 12 H 0.000001 -0.000090 0.000008 -0.000108 0.001962 0.470119 13 H 0.000000 -0.000944 -0.000090 0.000000 -0.000080 -0.001154 14 C 0.002053 0.000000 0.000010 -0.069650 0.559041 0.000114 15 C -0.021279 0.000001 0.000114 0.559041 -0.069650 0.000010 16 H 0.000008 0.000000 0.000001 0.000163 0.381076 0.002591 17 H -0.000090 0.000000 0.000000 0.002253 -0.023826 -0.000004 18 H -0.001154 0.000000 -0.000004 -0.023826 0.002253 0.000000 13 14 15 16 17 18 1 C -0.027411 0.000015 -0.000121 0.000010 0.000000 0.000001 2 C 0.002253 0.000216 0.001621 -0.000108 0.000000 -0.000080 3 C 0.000115 -0.016184 -0.067791 0.001548 0.000115 0.002228 4 C 0.002228 -0.067791 -0.016184 -0.035135 0.002228 0.000115 5 C -0.023826 0.001621 0.000216 0.001962 -0.000080 0.000000 6 C 0.380924 -0.000121 0.000015 0.000114 0.000001 0.000000 7 H 0.000000 0.002053 -0.021279 0.000008 -0.000090 -0.001154 8 H -0.000944 0.000000 0.000001 0.000000 0.000000 0.000000 9 H -0.000090 0.000010 0.000114 0.000001 0.000000 -0.000004 10 C 0.000000 -0.069650 0.559041 0.000163 0.002253 -0.023826 11 C -0.000080 0.559041 -0.069650 0.381076 -0.023826 0.002253 12 H -0.001154 0.000114 0.000010 0.002591 -0.000004 0.000000 13 H 0.474866 0.000001 0.000000 -0.000004 0.000000 0.000000 14 C 0.000001 4.985008 0.470246 -0.021279 0.380924 -0.027411 15 C 0.000000 0.470246 4.985008 0.002053 -0.027411 0.380924 16 H -0.000004 -0.021279 0.002053 0.470119 -0.001154 -0.000090 17 H 0.000000 0.380924 -0.027411 -0.001154 0.474866 -0.000944 18 H 0.000000 -0.027411 0.380924 -0.000090 -0.000944 0.474866 Mulliken atomic charges: 1 1 C -0.196813 2 C -0.158504 3 C -0.071853 4 C -0.071853 5 C -0.158504 6 C -0.196813 7 H 0.198125 8 H 0.193119 9 H 0.198125 10 C -0.158504 11 C -0.158504 12 H 0.198125 13 H 0.193119 14 C -0.196813 15 C -0.196813 16 H 0.198125 17 H 0.193119 18 H 0.193119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003694 2 C 0.039621 3 C -0.071853 4 C -0.071853 5 C 0.039621 6 C -0.003694 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.039621 11 C 0.039621 12 H 0.000000 13 H 0.000000 14 C -0.003694 15 C -0.003694 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1291.0207 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= -51.1272 YY= -51.1793 ZZ= -64.8703 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5984 YY= 4.5463 ZZ= -9.1447 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= -1067.9568 YYYY= -469.0375 ZZZZ= -68.4425 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -263.3261 XXZZ= -238.2907 YYZZ= -110.3482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.575925984256D+02 E-N=-1.806630956913D+03 KE= 3.827143319598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.225738 15.988968 2 O -11.225064 15.988778 3 O -11.219916 15.988552 4 O -11.219874 15.987041 5 O -11.219737 15.986450 6 O -11.219698 15.987205 7 O -11.218911 15.989299 8 O -11.218894 15.989605 9 O -11.218471 15.991375 10 O -11.218461 15.991549 11 O -1.176767 1.461221 12 O -1.108740 1.494987 13 O -1.047025 1.573132 14 O -1.005469 1.622822 15 O -0.978203 1.618326 16 O -0.848242 1.487964 17 O -0.831189 1.512848 18 O -0.808493 1.316863 19 O -0.696209 1.431077 20 O -0.695133 1.028527 21 O -0.675033 1.208010 22 O -0.615133 1.197762 23 O -0.608622 1.318551 24 O -0.580947 1.472355 25 O -0.577934 1.204519 26 O -0.556849 1.288904 27 O -0.532426 0.862668 28 O -0.515000 1.313539 29 O -0.478755 1.520378 30 O -0.468748 1.400183 31 O -0.445024 0.938487 32 O -0.382539 1.014943 33 O -0.317454 1.076810 34 O -0.284775 1.103470 35 V 0.099925 1.205342 36 V 0.134992 1.258611 37 V 0.195203 1.238177 38 V 0.232260 0.823542 39 V 0.253506 0.861044 40 V 0.260719 0.827047 41 V 0.290324 1.392179 42 V 0.310276 0.951524 43 V 0.314440 0.916117 44 V 0.324473 1.028038 45 V 0.334677 1.087976 46 V 0.356957 1.001811 47 V 0.422686 1.605322 48 V 0.431499 1.635080 49 V 0.476590 1.678571 50 V 0.504395 1.548834 51 V 0.508089 1.646256 52 V 0.524743 1.580282 53 V 0.532299 1.637316 54 V 0.559772 1.606892 55 V 0.734472 3.140245 56 V 0.761925 2.157781 57 V 0.765813 1.909015 58 V 0.784779 2.110788 59 V 0.822988 1.865516 60 V 0.825079 2.274398 61 V 0.825198 2.586881 62 V 0.865321 2.325232 63 V 0.897596 2.063886 64 V 0.902346 2.401879 65 V 0.911063 2.410001 66 V 0.917749 2.611581 67 V 0.922543 2.322837 68 V 0.941733 2.540658 69 V 0.944839 2.511658 70 V 0.953067 2.351141 71 V 0.959334 2.444172 72 V 0.969042 2.326017 73 V 0.979511 2.584745 74 V 1.005200 2.596335 75 V 1.024368 2.595686 76 V 1.028919 2.561405 77 V 1.087542 2.643810 78 V 1.165468 3.091167 79 V 1.166449 2.627261 80 V 1.167734 3.366310 81 V 1.176913 3.390614 82 V 1.180979 3.197088 83 V 1.181634 3.071619 84 V 1.212022 3.181720 85 V 1.251516 2.918794 86 V 1.263055 2.930530 87 V 1.323827 3.365569 88 V 1.374824 2.759579 89 V 1.377287 3.019738 90 V 1.384980 3.185998 91 V 1.434890 2.836725 92 V 1.477244 2.467654 93 V 1.485769 2.987974 94 V 1.492181 2.761523 95 V 1.513825 2.471895 96 V 1.553849 2.533725 97 V 1.581238 2.792138 98 V 1.595996 2.958755 99 V 1.682892 2.708588 100 V 1.749607 2.954599 101 V 1.855345 2.914014 102 V 1.882819 2.967041 103 V 1.896148 3.165904 104 V 1.941109 3.158969 105 V 2.357978 3.407284 106 V 2.384849 3.221074 Total kinetic energy from orbitals= 3.827143319598D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 12:48:40 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-27-3-3\SP\RHF\4-31G\C10H8\SLI1\04-Mar-2011\0\\#p HF/4-31g pop=full nosymm\\Naphthalene HF Linkto CASSCF singlet full calculatio n.\\0,1\C,0,-2.42610388,-0.70881491,0.\C,0,-1.24119954,-1.40205677,0.\ C,0,0.,-0.70918612,0.\C,0,0.,0.70918612,0.\C,0,-1.24119954,1.40205677, 0.\C,0,-2.42610388,0.70881491,0.\H,0,1.23306389,-2.50189963,0.\H,0,-3. 38797619,-1.24247368,0.\H,0,-1.23306389,-2.50189963,0.\C,0,1.24119954, -1.40205677,0.\C,0,1.24119954,1.40205677,0.\H,0,-1.23306389,2.50189963 ,0.\H,0,-3.38797619,1.24247368,0.\C,0,2.42610388,0.70881491,0.\C,0,2.4 2610388,-0.70881491,0.\H,0,1.23306389,2.50189963,0.\H,0,3.38797619,1.2 4247368,0.\H,0,3.38797619,-1.24247368,0.\\Version=EM64L-GDVRevH.01\HF= -382.8061058\RMSD=4.367e-05\Dipole=0.,0.,0.\Quadrupole=3.4187817,3.380 0948,-6.7988765,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(C8H8)]\\@ The archive entry for this job was punched. IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 12:48:40 2011. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5229103.cx1/Gau-9073.inp -scrdir=/tmp/pbs.5229103.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 9113. 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 4-Mar-2011 ****************************************** %subst l510 /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras %nosave %chk=CAS10_test ---------------------------------------------------------------------- #p casscf(10,10)/4-31g guess=(read,alter) geom=check iop(5/139=1) nosy mm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=10,18=10/1,5; 5/5=2,38=6,139=1/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 12:48:40 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- Naphthalene CASSCF(10,10)/4-31G orbital swich according to HF calculat ion ---------------------------------------------------------------------- Z-Matrix taken from the checkpoint file: CAS10_test.chk Charge = 0 Multiplicity = 1 C,0,-2.42610388,-0.70881491,0. C,0,-1.24119954,-1.40205677,0. C,0,0.,-0.70918612,0. C,0,0.,0.70918612,0. C,0,-1.24119954,1.40205677,0. C,0,-2.42610388,0.70881491,0. H,0,1.23306389,-2.50189963,0. H,0,-3.38797619,-1.24247368,0. H,0,-1.23306389,-2.50189963,0. C,0,1.24119954,-1.40205677,0. C,0,1.24119954,1.40205677,0. H,0,-1.23306389,2.50189963,0. H,0,-3.38797619,1.24247368,0. C,0,2.42610388,0.70881491,0. C,0,2.42610388,-0.70881491,0. H,0,1.23306389,2.50189963,0. H,0,3.38797619,1.24247368,0. H,0,3.38797619,-1.24247368,0. Recover connectivity data from disk. NAtoms= 18 NQM= 18 NQMF= 0 NMic= 0 NMicF= 0 NTot= 18. 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 12 12 12 12 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 0 0 1 1 1 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 1 1 12 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 0 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -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 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 12:48:40 2011, MaxMem= 33554432 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 -2.426104 -0.708815 0.000000 2 6 0 -1.241200 -1.402057 0.000000 3 6 0 0.000000 -0.709186 0.000000 4 6 0 0.000000 0.709186 0.000000 5 6 0 -1.241200 1.402057 0.000000 6 6 0 -2.426104 0.708815 0.000000 7 1 0 1.233064 -2.501900 0.000000 8 1 0 -3.387976 -1.242474 0.000000 9 1 0 -1.233064 -2.501900 0.000000 10 6 0 1.241200 -1.402057 0.000000 11 6 0 1.241200 1.402057 0.000000 12 1 0 -1.233064 2.501900 0.000000 13 1 0 -3.387976 1.242474 0.000000 14 6 0 2.426104 0.708815 0.000000 15 6 0 2.426104 -0.708815 0.000000 16 1 0 1.233064 2.501900 0.000000 17 1 0 3.387976 1.242474 0.000000 18 1 0 3.387976 -1.242474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426104 1.421494 0.000000 4 C 2.810108 2.449066 1.418372 0.000000 5 C 2.420698 2.804114 2.449066 1.421494 0.000000 6 C 1.417630 2.420698 2.810108 2.426104 1.372801 7 H 4.074882 2.707699 2.175837 3.439697 4.621997 8 H 1.099995 2.152700 3.429691 3.909905 3.406199 9 H 2.153717 1.099873 2.175837 3.439697 3.903965 10 C 3.732251 2.482399 1.421494 2.449066 3.745044 11 C 4.231417 3.745044 2.449066 1.421494 2.482399 12 H 3.425205 3.903965 3.439697 2.175837 1.099873 13 H 2.175483 3.406199 3.909905 3.429691 2.152700 14 C 5.055056 4.231417 2.810108 2.426104 3.732251 15 C 4.852208 3.732251 2.426104 2.810108 4.231417 16 H 4.868079 4.621997 3.439697 2.175837 2.707699 17 H 6.132785 5.331305 3.909905 3.429691 4.631926 18 H 5.838520 4.631926 3.429691 3.909905 5.331305 6 7 8 9 10 6 C 0.000000 7 H 4.868079 0.000000 8 H 2.175483 4.789589 0.000000 9 H 3.425205 2.466128 2.495957 0.000000 10 C 4.231417 1.099873 4.631926 2.707699 0.000000 11 C 3.732251 3.903965 5.331305 4.621997 2.804114 12 H 2.153717 5.578512 4.320183 5.003799 4.621997 13 H 1.099995 5.947633 2.484947 4.320183 5.331305 14 C 4.852208 3.425205 6.132785 4.868079 2.420698 15 C 5.055056 2.153717 5.838520 4.074882 1.372801 16 H 4.074882 5.003799 5.947633 5.578512 3.903965 17 H 5.838520 4.320183 7.217236 5.947633 3.406199 18 H 6.132785 2.495957 6.775952 4.789589 2.152700 11 12 13 14 15 11 C 0.000000 12 H 2.707699 0.000000 13 H 4.631926 2.495957 0.000000 14 C 1.372801 4.074882 5.838520 0.000000 15 C 2.420698 4.868079 6.132785 1.417630 0.000000 16 H 1.099873 2.466128 4.789589 2.153717 3.425205 17 H 2.152700 4.789589 6.775952 1.099995 2.175483 18 H 3.406199 5.947633 7.217236 2.175483 1.099995 16 17 18 16 H 0.000000 17 H 2.495957 0.000000 18 H 4.320183 2.484947 0.000000 Symmetry turned off by external request. Stoichiometry C10H8 Framework group D2H[C2"(C.C),SG(C8H8)] Deg. of freedom 9 Full point group D2H NOp 8 Rotational constants (GHZ): 3.1196116 1.2360175 0.8852670 Leave Link 202 at Fri Mar 4 12:48:40 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 106 basis functions, 232 primitive gaussians, 106 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5925984256 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= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 12:48:40 2011, MaxMem= 33554432 cpu: 0.0 (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. The smallest eigenvalue of the overlap matrix is 7.159D-04 NBasis= 106 RedAO= F NBF= 106 NBsUse= 106 1.00D-04 NBFU= 106 Leave Link 302 at Fri Mar 4 12:48:41 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 12:48:41 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: CAS10_test.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. Pairs of Alpha orbitals switched: 27 30 38 41 39 47 Leave Link 401 at Fri Mar 4 12:48:41 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 10 Total number of active orbitals 10 Number of Alpha electrons 5 Number of Beta electrons 5 IEnd,MeIgot for IE vector 5 33554427 Number of Alpha strings 252 Number of Beta strings 252 Number of configurations 31878 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Fri Mar 4 12:48:41 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras/l510.exe) Enter MCSCF program. NO. OF ORBITALS =106 NO. OF CORE-ORBITALS = 29 NO. OF VALENCE-ORBITALS = 10 NO. OF VIRTUAL-ORBITALS = 67 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 23264244 Integrals KEPT IN MEMORY IBUJAK length= 635152 Integral file not found: evaluate integrals 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. In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -382.881719533 ( 1) 0.9441450 ( 3)-0.1153717 ( 24)-0.0985654 ( 67) 0.0947182 ( 235)-0.0904335 ( 36)-0.0894532 ( 278)-0.0831410 ( 1601)-0.0739506 ( 262)-0.0636915 ( 821) 0.0582775 ( 1663)-0.0545074 ( 1772)-0.0500184 ( 10)-0.0483569 ( 300)-0.0480464 ( 253)-0.0465426 ( 8007) 0.0394384 ( 1653)-0.0377119 ( 1778)-0.0374809 ( 1736)-0.0336364 ( 15)-0.0336339 ( 6)-0.0324970 ( 1619) 0.0324204 ( 28)-0.0324173 ( 258) 0.0322363 ( 45)-0.0310006 ( 276)-0.0301431 ( 1711)-0.0298797 ( 4187)-0.0289378 ( 1605) 0.0278064 ( 172)-0.0275419 ( 41) 0.0269995 ( 55)-0.0258865 ( 2017) 0.0248483 ( 8060) 0.0243575 ( 8261) 0.0241196 ( 1852)-0.0227173 ( 8389) 0.0222922 ( 1714) 0.0219364 ( 8130)-0.0209299 ( 2146) 0.0206735 ( 307) 0.0205424 ( 9046)-0.0204140 ( 8517) 0.0201350 ( 742) 0.0197775 ( 303) 0.0193207 ( 1794)-0.0188900 ( 57) 0.0185106 ( 8313) 0.0173091 ( 1718) 0.0166695 ( 2927) 0.0163712 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -382.881719532797900 Root 2 : -382.696320388304500 DEMax= 0.00D+00 State 1 2nd order lowering -0.853831572439E-04 norm 4.76D-04 State 2 2nd order lowering -0.116328478513E-03 norm 5.56D-04 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.046162152763757 Eigenvalues at current iteration: Root 1 : -382.909951882596400 Change is -0.028232349798486 DEMax= 2.82D-02 State 1 2nd order lowering -0.139902549872E-04 norm 1.93D-04 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.010293096804643 Eigenvalues at current iteration: Root 1 : -382.913399169881400 Change is -0.003447287284928 DEMax= 3.45D-03 State 1 2nd order lowering -0.302646201902E-05 norm 8.96D-05 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.005982791762411 Eigenvalues at current iteration: Root 1 : -382.914155782199000 Change is -0.000756612317673 DEMax= 7.57D-04 State 1 2nd order lowering -0.118738706096E-05 norm 5.61D-05 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.004415079965838 Eigenvalues at current iteration: Root 1 : -382.914451006246200 Change is -0.000295224047193 DEMax= 2.95D-04 State 1 2nd order lowering -0.499000915983E-06 norm 3.64D-05 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002827230172994 Eigenvalues at current iteration: Root 1 : -382.914553580083200 Change is -0.000102573837012 DEMax= 1.03D-04 State 1 2nd order lowering -0.164524105698E-06 norm 2.09D-05 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001559421002428 Eigenvalues at current iteration: Root 1 : -382.914585071937100 Change is -0.000031491853861 DEMax= 3.15D-05 State 1 2nd order lowering -0.496568446152E-07 norm 1.15D-05 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.000839031407391 Eigenvalues at current iteration: Root 1 : -382.914594783635700 Change is -0.000009711698624 DEMax= 9.71D-06 State 1 2nd order lowering -0.170812215171E-07 norm 6.73D-06 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000467689209092 Eigenvalues at current iteration: Root 1 : -382.914598027477800 Change is -0.000003243842116 DEMax= 3.24D-06 State 1 2nd order lowering -0.602189441211E-08 norm 4.00D-06 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000252646314860 Eigenvalues at current iteration: Root 1 : -382.914599143201500 Change is -0.000001115723705 DEMax= 1.12D-06 State 1 2nd order lowering -0.212480672031E-08 norm 2.37D-06 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000182446420229 Eigenvalues at current iteration: Root 1 : -382.914599569284500 Change is -0.000000426082977 DEMax= 4.26D-07 State 1 2nd order lowering -0.671667850138E-09 norm 1.33D-06 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000125284597728 Eigenvalues at current iteration: Root 1 : -382.914599721707900 Change is -0.000000152423354 DEMax= 1.52D-07 State 1 2nd order lowering -0.258141868702E-09 norm 8.28D-07 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000088046345309 Eigenvalues at current iteration: Root 1 : -382.914599783634000 Change is -0.000000061926130 DEMax= 6.19D-08 State 1 2nd order lowering -0.108364969208E-09 norm 5.36D-07 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000059522043035 Eigenvalues at current iteration: Root 1 : -382.914599810701900 Change is -0.000000027067927 DEMax= 2.71D-08 State 1 2nd order lowering -0.494194493339E-10 norm 3.62D-07 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000035972974440 Eigenvalues at current iteration: Root 1 : -382.914599822744300 Change is -0.000000012042392 DEMax= 1.20D-08 State 1 2nd order lowering -0.196198751478E-10 norm 2.28D-07 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000017404754270 Eigenvalues at current iteration: Root 1 : -382.914599827129700 Change is -0.000000004385413 DEMax= 4.39D-09 State 1 2nd order lowering -0.694541987788E-11 norm 1.36D-07 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000009416161852 Eigenvalues at current iteration: Root 1 : -382.914599828637400 Change is -0.000000001507658 DEMax= 1.51D-09 State 1 2nd order lowering -0.228472734305E-11 norm 7.78D-08 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000005954935944 Eigenvalues at current iteration: Root 1 : -382.914599829137200 Change is -0.000000000499824 DEMax= 5.00D-10 State 1 2nd order lowering -0.818419916174E-12 norm 4.66D-08 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000004705856101 Eigenvalues at current iteration: Root 1 : -382.914599829327000 Change is -0.000000000189743 DEMax= 1.90D-10 State 1 2nd order lowering -0.379018898528E-12 norm 3.17D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9145998293 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU -0.000027 UV -0.014866 TOTAL -382.929493 ITN= 1 MaxIt= 64 E= -382.9145998293 DE=-3.83D+02 Acc= 1.00D-08 Lan= 21 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.914599829 ( 1) 0.9098382 ( 3)-0.1245134 ( 24)-0.1144842 ( 36)-0.1071180 ( 67) 0.1021359 ( 235)-0.0983858 ( 278)-0.0953535 ( 1601)-0.0802376 ( 262)-0.0791547 ( 821) 0.0673557 ( 1663)-0.0655516 ( 253)-0.0560346 ( 300)-0.0551450 ( 8139) 0.0550475 ( 10)-0.0541078 ( 1772)-0.0510929 ( 8007) 0.0470724 ( 1778)-0.0459433 ( 8282) 0.0428943 ( 1736)-0.0426855 ( 1619) 0.0394200 ( 8523) 0.0389692 ( 1830)-0.0371008 ( 8026) 0.0365033 ( 1653)-0.0347247 ( 41) 0.0333961 ( 8261) 0.0326821 ( 4187)-0.0320840 ( 15)-0.0314065 ( 1711)-0.0311941 ( 1714) 0.0308128 ( 307) 0.0306735 ( 1717)-0.0306386 ( 172)-0.0304246 ( 258) 0.0299640 ( 1622)-0.0293926 ( 8389) 0.0292576 ( 2017) 0.0291442 ( 28)-0.0290766 ( 8539) 0.0286637 ( 8407) 0.0284534 ( 8060) 0.0281482 ( 1605) 0.0278025 ( 1852)-0.0275931 ( 6)-0.0275396 ( 8188)-0.0269336 ( 8517) 0.0268202 ( 1794)-0.0266843 ( 55)-0.0263558 ( 45)-0.0248317 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.933351387335700 DEMax= 0.00D+00 State 1 2nd order lowering -0.216676844273E-05 norm 7.59D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.011658091535731 Eigenvalues at current iteration: Root 1 : -382.934463580183300 Change is -0.001112192847586 DEMax= 1.11D-03 State 1 2nd order lowering -0.269831980815E-06 norm 2.68D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.003760959567010 Eigenvalues at current iteration: Root 1 : -382.934598712378200 Change is -0.000135132194885 DEMax= 1.35D-04 State 1 2nd order lowering -0.608386430075E-07 norm 1.27D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001646608107383 Eigenvalues at current iteration: Root 1 : -382.934619932724800 Change is -0.000021220346582 DEMax= 2.12D-05 State 1 2nd order lowering -0.148577695135E-07 norm 6.28D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000771986025901 Eigenvalues at current iteration: Root 1 : -382.934624407249700 Change is -0.000004474524928 DEMax= 4.47D-06 State 1 2nd order lowering -0.690846788666E-08 norm 4.28D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000300871142125 Eigenvalues at current iteration: Root 1 : -382.934625519476800 Change is -0.000001112227096 DEMax= 1.11D-06 State 1 2nd order lowering -0.274455447451E-08 norm 2.70D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000284832675268 Eigenvalues at current iteration: Root 1 : -382.934626145459100 Change is -0.000000625982295 DEMax= 6.26D-07 State 1 2nd order lowering -0.881399111104E-09 norm 1.53D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000203055180361 Eigenvalues at current iteration: Root 1 : -382.934626400732200 Change is -0.000000255273051 DEMax= 2.55D-07 State 1 2nd order lowering -0.498339733738E-09 norm 1.15D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000129209850482 Eigenvalues at current iteration: Root 1 : -382.934626513281200 Change is -0.000000112549003 DEMax= 1.13D-07 State 1 2nd order lowering -0.311497711603E-09 norm 9.09D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000101136284733 Eigenvalues at current iteration: Root 1 : -382.934626577805400 Change is -0.000000064524272 DEMax= 6.45D-08 State 1 2nd order lowering -0.151727459034E-09 norm 6.34D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000076178216250 Eigenvalues at current iteration: Root 1 : -382.934626607575900 Change is -0.000000029770433 DEMax= 2.98D-08 State 1 2nd order lowering -0.680779861545E-10 norm 4.25D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000051172981065 Eigenvalues at current iteration: Root 1 : -382.934626620756000 Change is -0.000000013180170 DEMax= 1.32D-08 State 1 2nd order lowering -0.227736041286E-10 norm 2.46D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000028636150219 Eigenvalues at current iteration: Root 1 : -382.934626625576100 Change is -0.000000004820095 DEMax= 4.82D-09 State 1 2nd order lowering -0.819255770683E-11 norm 1.47D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000015885226579 Eigenvalues at current iteration: Root 1 : -382.934626627309200 Change is -0.000000001733099 DEMax= 1.73D-09 State 1 2nd order lowering -0.327271113308E-11 norm 9.32D-08 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000010941230866 Eigenvalues at current iteration: Root 1 : -382.934626628077900 Change is -0.000000000768694 DEMax= 7.69D-10 State 1 2nd order lowering -0.160623863597E-11 norm 6.53D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9346266281 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -382.9346266281 DE=-2.00D-02 Acc= 1.00D-08 Lan= 15 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.934626628 ( 1) 0.8933117 ( 3)-0.1326673 ( 24)-0.1232175 ( 36)-0.1165936 ( 235)-0.1075505 ( 67) 0.1021688 ( 278)-0.1019013 ( 262)-0.0873474 ( 1601)-0.0866490 ( 1663)-0.0723441 ( 821) 0.0683278 ( 8139) 0.0609510 ( 300)-0.0606442 ( 253)-0.0602607 ( 10)-0.0580566 ( 1772)-0.0563486 ( 8007) 0.0535948 ( 1778)-0.0516590 ( 1736)-0.0486031 ( 8282) 0.0474879 ( 8523) 0.0430548 ( 1830)-0.0417635 ( 1619) 0.0417087 ( 8026) 0.0391057 ( 41) 0.0366924 ( 8261) 0.0362865 ( 1653)-0.0358828 ( 1714) 0.0352768 ( 307) 0.0349499 ( 1717)-0.0348740 ( 1622)-0.0343323 ( 8539) 0.0329941 ( 1711)-0.0328703 ( 8389) 0.0327875 ( 15)-0.0319345 ( 8517) 0.0318549 ( 4187)-0.0318072 ( 1852)-0.0314332 ( 1794)-0.0311984 ( 8407) 0.0308636 ( 8060) 0.0307318 ( 2017) 0.0303004 ( 172)-0.0300204 ( 55)-0.0286876 ( 258) 0.0282377 ( 8188)-0.0282215 ( 8446) 0.0273687 ( 1605) 0.0272570 ( 1834)-0.0272183 ( 306)-0.0262609 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936247570672000 DEMax= 0.00D+00 State 1 2nd order lowering -0.175401229710E-06 norm 2.16D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002663389802388 Eigenvalues at current iteration: Root 1 : -382.936313090167100 Change is -0.000065519495024 DEMax= 6.55D-05 State 1 2nd order lowering -0.180200419995E-07 norm 6.92D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000830344452993 Eigenvalues at current iteration: Root 1 : -382.936319799840200 Change is -0.000006709673187 DEMax= 6.71D-06 State 1 2nd order lowering -0.307707263338E-08 norm 2.86D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000428319453870 Eigenvalues at current iteration: Root 1 : -382.936320866129100 Change is -0.000001066288803 DEMax= 1.07D-06 State 1 2nd order lowering -0.122954006599E-08 norm 1.81D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000189900320732 Eigenvalues at current iteration: Root 1 : -382.936321102452400 Change is -0.000000236323331 DEMax= 2.36D-07 State 1 2nd order lowering -0.766794102289E-09 norm 1.43D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000221032657010 Eigenvalues at current iteration: Root 1 : -382.936321277343600 Change is -0.000000174891170 DEMax= 1.75D-07 State 1 2nd order lowering -0.289579729566E-09 norm 8.77D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000158049256053 Eigenvalues at current iteration: Root 1 : -382.936321358564400 Change is -0.000000081220890 DEMax= 8.12D-08 State 1 2nd order lowering -0.174422712494E-09 norm 6.80D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000080636710844 Eigenvalues at current iteration: Root 1 : -382.936321391246300 Change is -0.000000032681896 DEMax= 3.27D-08 State 1 2nd order lowering -0.776415218440E-10 norm 4.54D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000049396425995 Eigenvalues at current iteration: Root 1 : -382.936321407845500 Change is -0.000000016599131 DEMax= 1.66D-08 State 1 2nd order lowering -0.368149877036E-10 norm 3.12D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000028114986067 Eigenvalues at current iteration: Root 1 : -382.936321414175400 Change is -0.000000006329969 DEMax= 6.33D-09 State 1 2nd order lowering -0.151546623035E-10 norm 2.00D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000022541036288 Eigenvalues at current iteration: Root 1 : -382.936321417352200 Change is -0.000000003176808 DEMax= 3.18D-09 State 1 2nd order lowering -0.621186755311E-11 norm 1.28D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000016131320861 Eigenvalues at current iteration: Root 1 : -382.936321418839700 Change is -0.000000001487479 DEMax= 1.49D-09 State 1 2nd order lowering -0.287175555840E-11 norm 8.73D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000008297343655 Eigenvalues at current iteration: Root 1 : -382.936321419426300 Change is -0.000000000586567 DEMax= 5.87D-10 State 1 2nd order lowering -0.111161820288E-11 norm 5.43D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9363214194 Full Convergence on CI vector ITN= 3 MaxIt= 64 E= -382.9363214194 DE=-1.69D-03 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936321419 ( 1) 0.8933609 ( 3)-0.1320486 ( 24)-0.1231788 ( 36)-0.1160747 ( 235)-0.1075282 ( 278)-0.1017574 ( 67) 0.1005200 ( 262)-0.0868675 ( 1601)-0.0866189 ( 1663)-0.0732582 ( 821) 0.0671981 ( 8139) 0.0611532 ( 253)-0.0606697 ( 300)-0.0605369 ( 10)-0.0579566 ( 1772)-0.0566149 ( 8007) 0.0535827 ( 1778)-0.0530322 ( 1736)-0.0489504 ( 8282) 0.0481015 ( 8523) 0.0431852 ( 1619) 0.0425504 ( 1830)-0.0419786 ( 8026) 0.0385429 ( 41) 0.0376050 ( 1714) 0.0362913 ( 307) 0.0361316 ( 1653)-0.0360468 ( 8261) 0.0357400 ( 1717)-0.0343934 ( 1622)-0.0338725 ( 1711)-0.0336612 ( 8539) 0.0334017 ( 8389) 0.0328760 ( 15)-0.0317763 ( 4187)-0.0316370 ( 1794)-0.0316215 ( 1852)-0.0316189 ( 8517) 0.0313888 ( 8407) 0.0308105 ( 8060) 0.0307554 ( 2017) 0.0300040 ( 172)-0.0295840 ( 55)-0.0294934 ( 258) 0.0281216 ( 1605) 0.0275760 ( 8188)-0.0275157 ( 1834)-0.0273366 ( 8446) 0.0269177 ( 8256)-0.0263397 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936532584777600 DEMax= 0.00D+00 State 1 2nd order lowering -0.679671276942E-08 norm 4.25D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000577134020052 Eigenvalues at current iteration: Root 1 : -382.936535435100600 Change is -0.000002850322915 DEMax= 2.85D-06 State 1 2nd order lowering -0.666527170831E-09 norm 1.33D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000196341946394 Eigenvalues at current iteration: Root 1 : -382.936535682469100 Change is -0.000000247368519 DEMax= 2.47D-07 State 1 2nd order lowering -0.217038139943E-09 norm 7.59D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000069769867598 Eigenvalues at current iteration: Root 1 : -382.936535722377000 Change is -0.000000039907889 DEMax= 3.99D-08 State 1 2nd order lowering -0.141342501194E-09 norm 6.12D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000091639629241 Eigenvalues at current iteration: Root 1 : -382.936535755063500 Change is -0.000000032686557 DEMax= 3.27D-08 State 1 2nd order lowering -0.452971698027E-10 norm 3.47D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000055183382129 Eigenvalues at current iteration: Root 1 : -382.936535767388400 Change is -0.000000012324847 DEMax= 1.23D-08 State 1 2nd order lowering -0.339241676004E-10 norm 3.00D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000031192901809 Eigenvalues at current iteration: Root 1 : -382.936535773072400 Change is -0.000000005684001 DEMax= 5.68D-09 State 1 2nd order lowering -0.117987621253E-10 norm 1.77D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000017806122389 Eigenvalues at current iteration: Root 1 : -382.936535775608600 Change is -0.000000002536240 DEMax= 2.54D-09 State 1 2nd order lowering -0.606170800104E-11 norm 1.27D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000009666882369 Eigenvalues at current iteration: Root 1 : -382.936535776682500 Change is -0.000000001073943 DEMax= 1.07D-09 State 1 2nd order lowering -0.234078812021E-11 norm 7.88D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000007144040670 Eigenvalues at current iteration: Root 1 : -382.936535777201000 Change is -0.000000000518469 DEMax= 5.18D-10 State 1 2nd order lowering -0.977304477100E-12 norm 5.09D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000005186480227 Eigenvalues at current iteration: Root 1 : -382.936535777422400 Change is -0.000000000221348 DEMax= 2.21D-10 State 1 2nd order lowering -0.494182909895E-12 norm 3.62D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365357774 Full Convergence on CI vector ITN= 4 MaxIt= 64 E= -382.9365357774 DE=-2.14D-04 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936535777 ( 1) 0.8934951 ( 3)-0.1317011 ( 24)-0.1229153 ( 36)-0.1160895 ( 235)-0.1074532 ( 278)-0.1016843 ( 67) 0.1000537 ( 262)-0.0867763 ( 1601)-0.0865517 ( 1663)-0.0732755 ( 821) 0.0669262 ( 8139) 0.0612044 ( 253)-0.0608001 ( 300)-0.0604456 ( 10)-0.0579587 ( 1772)-0.0566752 ( 8007) 0.0536777 ( 1778)-0.0531197 ( 1736)-0.0490486 ( 8282) 0.0480834 ( 8523) 0.0432119 ( 1619) 0.0426300 ( 1830)-0.0420347 ( 8026) 0.0385680 ( 41) 0.0377261 ( 1714) 0.0364072 ( 307) 0.0363020 ( 1653)-0.0361182 ( 8261) 0.0357820 ( 1717)-0.0345155 ( 1622)-0.0340265 ( 1711)-0.0336621 ( 8539) 0.0334572 ( 8389) 0.0329328 ( 1852)-0.0317666 ( 1794)-0.0317612 ( 15)-0.0317170 ( 4187)-0.0315609 ( 8517) 0.0315172 ( 8407) 0.0308717 ( 8060) 0.0308590 ( 2017) 0.0298766 ( 55)-0.0295537 ( 172)-0.0294143 ( 258) 0.0279720 ( 1605) 0.0275685 ( 1834)-0.0274988 ( 8188)-0.0274600 ( 8446) 0.0269820 ( 8256)-0.0264468 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936563824605900 DEMax= 0.00D+00 State 1 2nd order lowering -0.113017978698E-08 norm 1.73D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000236975427203 Eigenvalues at current iteration: Root 1 : -382.936564303069900 Change is -0.000000478463960 DEMax= 4.78D-07 State 1 2nd order lowering -0.127624792617E-09 norm 5.82D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000072281600854 Eigenvalues at current iteration: Root 1 : -382.936564348418600 Change is -0.000000045348713 DEMax= 4.53D-08 State 1 2nd order lowering -0.565199042848E-10 norm 3.87D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000027404001034 Eigenvalues at current iteration: Root 1 : -382.936564357195600 Change is -0.000000008777022 DEMax= 8.78D-09 State 1 2nd order lowering -0.262483251006E-10 norm 2.64D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000043537730259 Eigenvalues at current iteration: Root 1 : -382.936564364792200 Change is -0.000000007596554 DEMax= 7.60D-09 State 1 2nd order lowering -0.115504949804E-10 norm 1.75D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000021779181320 Eigenvalues at current iteration: Root 1 : -382.936564367210900 Change is -0.000000002418744 DEMax= 2.42D-09 State 1 2nd order lowering -0.819159172378E-11 norm 1.47D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000018376202256 Eigenvalues at current iteration: Root 1 : -382.936564368776000 Change is -0.000000001565070 DEMax= 1.57D-09 State 1 2nd order lowering -0.277708090292E-11 norm 8.58D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000008639108832 Eigenvalues at current iteration: Root 1 : -382.936564369342800 Change is -0.000000000566843 DEMax= 5.67D-10 State 1 2nd order lowering -0.147695098481E-11 norm 6.26D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365643693 Full Convergence on CI vector ITN= 5 MaxIt= 64 E= -382.9365643693 DE=-2.86D-05 Acc= 1.00D-08 Lan= 8 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936564369 ( 1) 0.8935505 ( 3)-0.1315579 ( 24)-0.1228152 ( 36)-0.1160628 ( 235)-0.1074276 ( 278)-0.1016652 ( 67) 0.0998684 ( 262)-0.0867150 ( 1601)-0.0865258 ( 1663)-0.0732967 ( 821) 0.0668274 ( 8139) 0.0612107 ( 253)-0.0608452 ( 300)-0.0604206 ( 10)-0.0579740 ( 1772)-0.0566980 ( 8007) 0.0536987 ( 1778)-0.0531739 ( 1736)-0.0490831 ( 8282) 0.0480883 ( 8523) 0.0432110 ( 1619) 0.0426720 ( 1830)-0.0420511 ( 8026) 0.0385536 ( 41) 0.0377910 ( 1714) 0.0364554 ( 307) 0.0363863 ( 1653)-0.0361465 ( 8261) 0.0357746 ( 1717)-0.0345470 ( 1622)-0.0340633 ( 1711)-0.0336803 ( 8539) 0.0334759 ( 8389) 0.0329509 ( 1852)-0.0318167 ( 1794)-0.0318109 ( 15)-0.0317055 ( 8517) 0.0315381 ( 4187)-0.0315377 ( 8407) 0.0308858 ( 8060) 0.0308853 ( 2017) 0.0298277 ( 55)-0.0295955 ( 172)-0.0293611 ( 258) 0.0279362 ( 1605) 0.0275817 ( 1834)-0.0275539 ( 8188)-0.0274124 ( 8446) 0.0269855 ( 8256)-0.0264868 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568252603800 DEMax= 0.00D+00 State 1 2nd order lowering -0.149579943789E-09 norm 6.30D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000076707077483 Eigenvalues at current iteration: Root 1 : -382.936568313754800 Change is -0.000000061151013 DEMax= 6.12D-08 State 1 2nd order lowering -0.285564369388E-10 norm 2.75D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000015035889307 Eigenvalues at current iteration: Root 1 : -382.936568318095600 Change is -0.000000004340791 DEMax= 4.34D-09 State 1 2nd order lowering -0.147766482134E-10 norm 1.98D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000021062578330 Eigenvalues at current iteration: Root 1 : -382.936568321268500 Change is -0.000000003172886 DEMax= 3.17D-09 State 1 2nd order lowering -0.493465206470E-11 norm 1.14D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000011666195871 Eigenvalues at current iteration: Root 1 : -382.936568322201300 Change is -0.000000000932857 DEMax= 9.33D-10 State 1 2nd order lowering -0.318947585369E-11 norm 9.20D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000015974931953 Eigenvalues at current iteration: Root 1 : -382.936568323045900 Change is -0.000000000844580 DEMax= 8.45D-10 State 1 2nd order lowering -0.132585194907E-11 norm 5.93D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000007330840551 Eigenvalues at current iteration: Root 1 : -382.936568323322300 Change is -0.000000000276373 DEMax= 2.76D-10 State 1 2nd order lowering -0.892940739213E-12 norm 4.87D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365683233 Full Convergence on CI vector ITN= 6 MaxIt= 64 E= -382.9365683233 DE=-3.95D-06 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936568323 ( 1) 0.8935612 ( 3)-0.1315151 ( 24)-0.1227903 ( 36)-0.1160516 ( 235)-0.1074250 ( 278)-0.1016637 ( 67) 0.0998066 ( 262)-0.0866902 ( 1601)-0.0865219 ( 1663)-0.0733119 ( 821) 0.0667913 ( 8139) 0.0612112 ( 253)-0.0608636 ( 300)-0.0604151 ( 10)-0.0579837 ( 1772)-0.0567091 ( 8007) 0.0537087 ( 1778)-0.0531990 ( 1736)-0.0490997 ( 8282) 0.0480927 ( 8523) 0.0432089 ( 1619) 0.0426842 ( 1830)-0.0420597 ( 8026) 0.0385483 ( 41) 0.0378136 ( 1714) 0.0364710 ( 307) 0.0364191 ( 1653)-0.0361571 ( 8261) 0.0357713 ( 1717)-0.0345588 ( 1622)-0.0340766 ( 1711)-0.0336884 ( 8539) 0.0334834 ( 8389) 0.0329586 ( 1852)-0.0318366 ( 1794)-0.0318315 ( 15)-0.0317024 ( 8517) 0.0315450 ( 4187)-0.0315288 ( 8060) 0.0308964 ( 8407) 0.0308921 ( 2017) 0.0298128 ( 55)-0.0296149 ( 172)-0.0293413 ( 258) 0.0279237 ( 1605) 0.0275867 ( 1834)-0.0275751 ( 8188)-0.0273936 ( 8446) 0.0269862 ( 8256)-0.0265012 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568873077400 DEMax= 0.00D+00 State 1 2nd order lowering -0.234627703321E-10 norm 2.50D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000027018291683 Eigenvalues at current iteration: Root 1 : -382.936568881948700 Change is -0.000000008871268 DEMax= 8.87D-09 State 1 2nd order lowering -0.865125303331E-11 norm 1.51D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006225751217 Eigenvalues at current iteration: Root 1 : -382.936568882944500 Change is -0.000000000995783 DEMax= 9.96D-10 State 1 2nd order lowering -0.192911576996E-11 norm 7.16D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000010650730066 Eigenvalues at current iteration: Root 1 : -382.936568883575500 Change is -0.000000000631019 DEMax= 6.31D-10 State 1 2nd order lowering -0.117758326781E-11 norm 5.59D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000005031762012 Eigenvalues at current iteration: Root 1 : -382.936568883762500 Change is -0.000000000187015 DEMax= 1.87D-10 State 1 2nd order lowering -0.494328425105E-12 norm 3.62D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365688838 Full Convergence on CI vector ITN= 7 MaxIt= 64 E= -382.9365688838 DE=-5.60D-07 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936568884 ( 1) 0.8935649 ( 3)-0.1315021 ( 24)-0.1227828 ( 36)-0.1160449 ( 235)-0.1074255 ( 278)-0.1016645 ( 67) 0.0997857 ( 262)-0.0866786 ( 1601)-0.0865210 ( 1663)-0.0733187 ( 821) 0.0667771 ( 8139) 0.0612104 ( 253)-0.0608699 ( 300)-0.0604129 ( 10)-0.0579881 ( 1772)-0.0567128 ( 8007) 0.0537115 ( 1778)-0.0532097 ( 1736)-0.0491072 ( 8282) 0.0480949 ( 8523) 0.0432068 ( 1619) 0.0426887 ( 1830)-0.0420645 ( 8026) 0.0385443 ( 41) 0.0378219 ( 1714) 0.0364773 ( 307) 0.0364327 ( 1653)-0.0361595 ( 8261) 0.0357685 ( 1717)-0.0345615 ( 1622)-0.0340805 ( 1711)-0.0336918 ( 8539) 0.0334858 ( 8389) 0.0329611 ( 1852)-0.0318444 ( 1794)-0.0318404 ( 15)-0.0317007 ( 8517) 0.0315448 ( 4187)-0.0315255 ( 8060) 0.0308998 ( 8407) 0.0308935 ( 2017) 0.0298082 ( 55)-0.0296228 ( 172)-0.0293333 ( 258) 0.0279191 ( 1605) 0.0275885 ( 1834)-0.0275825 ( 8188)-0.0273845 ( 8446) 0.0269869 ( 8256)-0.0265071 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568962638500 DEMax= 0.00D+00 State 1 2nd order lowering -0.473724089083E-11 norm 1.12D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000012009754494 Eigenvalues at current iteration: Root 1 : -382.936568964212000 Change is -0.000000001573426 DEMax= 1.57D-09 State 1 2nd order lowering -0.252637945092E-11 norm 8.18D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004528958042 Eigenvalues at current iteration: Root 1 : -382.936568964513700 Change is -0.000000000301725 DEMax= 3.02D-10 State 1 2nd order lowering -0.777427031777E-12 norm 4.54D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000008194966701 Eigenvalues at current iteration: Root 1 : -382.936568964767300 Change is -0.000000000253578 DEMax= 2.54D-10 State 1 2nd order lowering -0.493341727407E-12 norm 3.62D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365689648 Full Convergence on CI vector ITN= 8 MaxIt= 64 E= -382.9365689648 DE=-8.10D-08 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936568965 ( 1) 0.8935663 ( 3)-0.1314959 ( 24)-0.1227803 ( 36)-0.1160416 ( 235)-0.1074255 ( 278)-0.1016653 ( 67) 0.0997778 ( 262)-0.0866737 ( 1601)-0.0865206 ( 1663)-0.0733222 ( 821) 0.0667720 ( 8139) 0.0612091 ( 253)-0.0608731 ( 300)-0.0604119 ( 10)-0.0579905 ( 1772)-0.0567143 ( 8007) 0.0537126 ( 1778)-0.0532152 ( 1736)-0.0491095 ( 8282) 0.0480961 ( 8523) 0.0432048 ( 1619) 0.0426917 ( 1830)-0.0420658 ( 8026) 0.0385425 ( 41) 0.0378255 ( 1714) 0.0364805 ( 307) 0.0364388 ( 1653)-0.0361602 ( 8261) 0.0357674 ( 1717)-0.0345623 ( 1622)-0.0340812 ( 1711)-0.0336946 ( 8539) 0.0334871 ( 8389) 0.0329626 ( 1852)-0.0318475 ( 1794)-0.0318432 ( 15)-0.0317001 ( 8517) 0.0315444 ( 4187)-0.0315250 ( 8060) 0.0309002 ( 8407) 0.0308940 ( 2017) 0.0298063 ( 55)-0.0296258 ( 172)-0.0293311 ( 258) 0.0279180 ( 1605) 0.0275890 ( 1834)-0.0275855 ( 8188)-0.0273806 ( 8446) 0.0269854 ( 8256)-0.0265081 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568976405900 DEMax= 0.00D+00 State 1 2nd order lowering -0.785647797609E-12 norm 4.57D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002443134681 Eigenvalues at current iteration: Root 1 : -382.936568976541300 Change is -0.000000000135401 DEMax= 1.35D-10 State 1 2nd order lowering -0.466269720608E-12 norm 3.52D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005304090030 Eigenvalues at current iteration: Root 1 : -382.936568976665300 Change is -0.000000000123975 DEMax= 1.24D-10 State 1 2nd order lowering -0.262784817850E-12 norm 2.64D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365689767 Full Convergence on CI vector ITN= 9 MaxIt= 64 E= -382.9365689767 DE=-1.19D-08 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936568977 ( 1) 0.8935668 ( 3)-0.1314940 ( 24)-0.1227799 ( 36)-0.1160406 ( 235)-0.1074256 ( 278)-0.1016657 ( 67) 0.0997760 ( 262)-0.0866721 ( 1601)-0.0865205 ( 1663)-0.0733238 ( 821) 0.0667705 ( 8139) 0.0612079 ( 253)-0.0608743 ( 300)-0.0604116 ( 10)-0.0579914 ( 1772)-0.0567146 ( 8007) 0.0537135 ( 1778)-0.0532173 ( 1736)-0.0491098 ( 8282) 0.0480964 ( 8523) 0.0432033 ( 1619) 0.0426921 ( 1830)-0.0420660 ( 8026) 0.0385423 ( 41) 0.0378260 ( 1714) 0.0364810 ( 307) 0.0364401 ( 1653)-0.0361601 ( 8261) 0.0357673 ( 1717)-0.0345631 ( 1622)-0.0340817 ( 1711)-0.0336955 ( 8539) 0.0334876 ( 8389) 0.0329632 ( 1852)-0.0318485 ( 1794)-0.0318435 ( 15)-0.0316996 ( 8517) 0.0315448 ( 4187)-0.0315250 ( 8060) 0.0309001 ( 8407) 0.0308944 ( 2017) 0.0298058 ( 55)-0.0296267 ( 172)-0.0293305 ( 258) 0.0279175 ( 1605) 0.0275887 ( 1834)-0.0275868 ( 8188)-0.0273798 ( 8446) 0.0269845 ( 8256)-0.0265080 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568978378300 DEMax= 0.00D+00 State 1 2nd order lowering -0.292244940063E-12 norm 2.78D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365689784 Full Convergence on CI vector ITN= 10 MaxIt= 64 E= -382.9365689784 DE=-1.71D-09 Acc= 1.00D-08 Lan= 1 ... Do an extra-iteration for final printing. In Davids. NSec= 31878 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -382.936568978 ( 1) 0.8935668 ( 3)-0.1314940 ( 24)-0.1227799 ( 36)-0.1160406 ( 235)-0.1074256 ( 278)-0.1016657 ( 67) 0.0997760 ( 262)-0.0866721 ( 1601)-0.0865205 ( 1663)-0.0733238 ( 821) 0.0667705 ( 8139) 0.0612079 ( 253)-0.0608743 ( 300)-0.0604116 ( 10)-0.0579914 ( 1772)-0.0567146 ( 8007) 0.0537135 ( 1778)-0.0532173 ( 1736)-0.0491098 ( 8282) 0.0480964 ( 8523) 0.0432033 ( 1619) 0.0426921 ( 1830)-0.0420660 ( 8026) 0.0385423 ( 41) 0.0378260 ( 1714) 0.0364810 ( 307) 0.0364401 ( 1653)-0.0361601 ( 8261) 0.0357673 ( 1717)-0.0345631 ( 1622)-0.0340817 ( 1711)-0.0336955 ( 8539) 0.0334876 ( 8389) 0.0329632 ( 1852)-0.0318485 ( 1794)-0.0318435 ( 15)-0.0316996 ( 8517) 0.0315448 ( 4187)-0.0315250 ( 8060) 0.0309001 ( 8407) 0.0308944 ( 2017) 0.0298058 ( 55)-0.0296267 ( 172)-0.0293305 ( 258) 0.0279175 ( 1605) 0.0275887 ( 1834)-0.0275868 ( 8188)-0.0273798 ( 8446) 0.0269845 ( 8256)-0.0265080 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 31878 Dim= 31878 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -382.936568978520100 DEMax= 0.00D+00 State 1 2nd order lowering -0.504375125149E-12 norm 3.66D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002117991608 Eigenvalues at current iteration: Root 1 : -382.936568978623100 Change is -0.000000000103000 DEMax= 1.03D-10 State 1 2nd order lowering -0.507096568859E-12 norm 3.67D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -382.9365689786 Full Convergence on CI vector ( 1) Eigenvalue -382.936568979 ( 1) 0.8935669 ( 3)-0.1314937 ( 24)-0.1227799 ( 36)-0.1160401 ( 235)-0.1074258 ( 278)-0.1016659 ( 67) 0.0997755 ( 262)-0.0866713 ( 1601)-0.0865203 ( 1663)-0.0733244 ( 821) 0.0667699 ( 8139) 0.0612076 ( 253)-0.0608747 ( 300)-0.0604115 ( 10)-0.0579918 ( 1772)-0.0567146 ( 8007) 0.0537134 ( 1778)-0.0532181 ( 1736)-0.0491099 ( 8282) 0.0480967 ( 8523) 0.0432031 ( 1619) 0.0426924 ( 1830)-0.0420662 ( 8026) 0.0385419 ( 41) 0.0378265 ( 1714) 0.0364812 ( 307) 0.0364407 ( 1653)-0.0361602 ( 8261) 0.0357667 ( 1717)-0.0345628 ( 1622)-0.0340814 ( 1711)-0.0336959 ( 8539) 0.0334878 ( 8389) 0.0329631 ( 1852)-0.0318486 ( 1794)-0.0318436 ( 15)-0.0316997 ( 8517) 0.0315445 ( 4187)-0.0315250 ( 8060) 0.0309001 ( 8407) 0.0308943 ( 2017) 0.0298057 ( 55)-0.0296274 ( 172)-0.0293304 ( 258) 0.0279173 ( 1605) 0.0275888 ( 1834)-0.0275868 ( 8188)-0.0273791 ( 8446) 0.0269843 ( 8256)-0.0265080 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.196151D+01 2 0.158287D-14 0.193947D+01 3 0.506384D-15 -0.273307D-14 0.191429D+01 4 0.839647D-06 -0.262954D-14 0.907291D-16 0.188913D+01 5 -0.384253D-14 -0.281604D-14 0.170842D-14 -0.758975D-15 0.185887D+01 6 0.117781D-13 0.923523D-06 -0.633200D-14 0.269748D-13 -0.369279D-13 7 -0.205952D-13 0.273937D-14 -0.148206D-05 0.104507D-13 0.372481D-13 8 0.359157D-05 -0.295346D-14 -0.282962D-13 0.103597D-05 -0.392240D-16 9 -0.187323D-14 0.244775D-13 -0.176504D-13 0.125762D-13 -0.429332D-05 10 -0.412244D-14 -0.122934D-13 -0.212482D-05 -0.170116D-13 0.240740D-14 6 7 8 9 10 6 0.144740D+00 7 -0.106289D-14 0.113164D+00 8 -0.218348D-14 0.136186D-14 0.849680D-01 9 -0.371924D-14 0.272653D-14 -0.279487D-14 0.590604D-01 10 -0.425917D-14 -0.559222D-06 0.324206D-14 -0.937329D-15 0.347927D-01 MCSCF converged. Leave Link 510 at Fri Mar 4 12:49:33 2011, MaxMem= 33554432 cpu: 50.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/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 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 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020018 0.531514 -0.068702 -0.013810 -0.070235 0.454945 2 C 0.531514 4.979033 0.432497 -0.038232 -0.021115 -0.070235 3 C -0.068702 0.432497 5.042097 0.470807 -0.038232 -0.013810 4 C -0.013810 -0.038232 0.470807 5.042097 0.432497 -0.068702 5 C -0.070235 -0.021115 -0.038232 0.432497 4.979033 0.531514 6 C 0.454945 -0.070235 -0.013810 -0.068702 0.531514 5.020018 7 H 0.000115 0.001924 -0.035666 0.001604 -0.000110 0.000010 8 H 0.382219 -0.024490 0.002318 0.000105 0.002313 -0.027815 9 H -0.021934 0.382296 -0.035666 0.001604 0.000160 0.002115 10 C 0.001811 -0.027879 0.432497 -0.038232 0.003043 0.000222 11 C 0.000222 0.003043 -0.038232 0.432497 -0.027879 0.001811 12 H 0.002115 0.000160 0.001604 -0.035666 0.382296 -0.021934 13 H -0.027815 0.002313 0.000105 0.002318 -0.024490 0.382219 14 C 0.000010 0.000222 -0.013810 -0.068702 0.001811 -0.000121 15 C -0.000121 0.001811 -0.068702 -0.013810 0.000222 0.000010 16 H 0.000010 -0.000110 0.001604 -0.035666 0.001924 0.000115 17 H 0.000000 0.000000 0.000105 0.002318 -0.000081 0.000001 18 H 0.000001 -0.000081 0.002318 0.000105 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000115 0.382219 -0.021934 0.001811 0.000222 0.002115 2 C 0.001924 -0.024490 0.382296 -0.027879 0.003043 0.000160 3 C -0.035666 0.002318 -0.035666 0.432497 -0.038232 0.001604 4 C 0.001604 0.000105 0.001604 -0.038232 0.432497 -0.035666 5 C -0.000110 0.002313 0.000160 0.003043 -0.027879 0.382296 6 C 0.000010 -0.027815 0.002115 0.000222 0.001811 -0.021934 7 H 0.475830 -0.000004 0.002659 0.382296 0.000160 0.000001 8 H -0.000004 0.480480 -0.001227 -0.000081 0.000000 -0.000091 9 H 0.002659 -0.001227 0.475830 0.001924 -0.000110 0.000008 10 C 0.382296 -0.000081 0.001924 4.979033 -0.021115 -0.000110 11 C 0.000160 0.000000 -0.000110 -0.021115 4.979033 0.001924 12 H 0.000001 -0.000091 0.000008 -0.000110 0.001924 0.475830 13 H 0.000000 -0.001015 -0.000091 0.000000 -0.000081 -0.001227 14 C 0.002115 0.000000 0.000010 -0.070235 0.531514 0.000115 15 C -0.021934 0.000001 0.000115 0.531514 -0.070235 0.000010 16 H 0.000008 0.000000 0.000001 0.000160 0.382296 0.002659 17 H -0.000091 0.000000 0.000000 0.002313 -0.024490 -0.000004 18 H -0.001227 0.000000 -0.000004 -0.024490 0.002313 0.000000 13 14 15 16 17 18 1 C -0.027815 0.000010 -0.000121 0.000010 0.000000 0.000001 2 C 0.002313 0.000222 0.001811 -0.000110 0.000000 -0.000081 3 C 0.000105 -0.013810 -0.068702 0.001604 0.000105 0.002318 4 C 0.002318 -0.068702 -0.013810 -0.035666 0.002318 0.000105 5 C -0.024490 0.001811 0.000222 0.001924 -0.000081 0.000000 6 C 0.382219 -0.000121 0.000010 0.000115 0.000001 0.000000 7 H 0.000000 0.002115 -0.021934 0.000008 -0.000091 -0.001227 8 H -0.001015 0.000000 0.000001 0.000000 0.000000 0.000000 9 H -0.000091 0.000010 0.000115 0.000001 0.000000 -0.000004 10 C 0.000000 -0.070235 0.531514 0.000160 0.002313 -0.024490 11 C -0.000081 0.531514 -0.070235 0.382296 -0.024490 0.002313 12 H -0.001227 0.000115 0.000010 0.002659 -0.000004 0.000000 13 H 0.480480 0.000001 0.000000 -0.000004 0.000000 0.000000 14 C 0.000001 5.020018 0.454945 -0.021934 0.382219 -0.027815 15 C 0.000000 0.454945 5.020018 0.002115 -0.027815 0.382219 16 H -0.000004 -0.021934 0.002115 0.475830 -0.001227 -0.000091 17 H 0.000000 0.382219 -0.027815 -0.001227 0.480480 -0.001015 18 H 0.000000 -0.027815 0.382219 -0.000091 -0.001015 0.480480 Mulliken atomic charges: 1 1 C -0.190362 2 C -0.152672 3 C -0.073129 4 C -0.073129 5 C -0.152672 6 C -0.190362 7 H 0.192310 8 H 0.187289 9 H 0.192310 10 C -0.152672 11 C -0.152672 12 H 0.192310 13 H 0.187289 14 C -0.190362 15 C -0.190362 16 H 0.192310 17 H 0.187289 18 H 0.187289 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003073 2 C 0.039638 3 C -0.073129 4 C -0.073129 5 C 0.039638 6 C -0.003073 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.039638 11 C 0.039638 12 H 0.000000 13 H 0.000000 14 C -0.003073 15 C -0.003073 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1291.0995 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= -51.6789 YY= -51.6808 ZZ= -63.9232 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0821 YY= 4.0801 ZZ= -8.1622 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= -1079.3934 YYYY= -473.8767 ZZZZ= -66.1930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -265.3363 XXZZ= -235.3692 YYZZ= -109.2363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.575925984256D+02 E-N=-1.807394401376D+03 KE= 3.831605298400D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 12:49:33 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-27-3-3\SP\CASSCF\4-31G\C10H8\SLI1\04-Mar-2011\2\\#p cassc f(10,10)/4-31g guess=(read,alter) geom=check iop(5/139=1) nosymm\\Naph thalene CASSCF(10,10)/4-31G orbital swich according to HF calculation\ \0,1\C,0,-2.42610388,-0.70881491,0.\C,0,-1.24119954,-1.40205677,0.\C,0 ,0.,-0.70918612,0.\C,0,0.,0.70918612,0.\C,0,-1.24119954,1.40205677,0.\ C,0,-2.42610388,0.70881491,0.\H,0,1.23306389,-2.50189963,0.\H,0,-3.387 97619,-1.24247368,0.\H,0,-1.23306389,-2.50189963,0.\C,0,1.24119954,-1. 40205677,0.\C,0,1.24119954,1.40205677,0.\H,0,-1.23306389,2.50189963,0. \H,0,-3.38797619,1.24247368,0.\C,0,2.42610388,0.70881491,0.\C,0,2.4261 0388,-0.70881491,0.\H,0,1.23306389,2.50189963,0.\H,0,3.38797619,1.2424 7368,0.\H,0,3.38797619,-1.24247368,0.\\27,30\38,41\39,47\\Version=EM64 L-GDVRevH.01\HF=-382.936569\RMSD=0.000e+00\Dipole=0.,0.,0.\Quadrupole= 3.0349289,3.0334686,-6.0683975,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(C8H8)]\ \@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 50.9 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 12:49:33 2011.