Entering Link 1 = C:\Gaussian\l1.exe PID= 1968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 08-Jun-2004 ********************************************* %chk=PhCCCC.chk %mem=100MB %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ------------------------------------------------------------------ #p b3lyp/sto-3g guess=read geom=allcheck td(nstates=5) iop(9/40=2) ------------------------------------------------------------------ 1/29=7,38=1/1; 2/40=1/2; 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=1,27=262144000/1; 9/27=262144000,40=2,41=5,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Jun 08 16:23:54 2004, MaxMem= 13107200 cpu: 2.0 (Enter C:\Gaussian\l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: PhCCCC.chk Charge = 0 Multiplicity = 1 C,0,-1.2665282314,0.,-0.6759234384 C,0,-1.1952729704,0.,0.7434426948 C,0,0.042966895,0.,1.4013577942 C,0,1.2665282314,0.,0.6759234384 C,0,1.1952729704,0.,-0.7434426948 H,0,-2.1195673318,0.,1.3354294411 H,0,0.074520287,0.,2.4995668645 H,0,2.1195673318,0.,-1.3354294411 C,0,2.5613291298,0.,1.4284632991 C,0,3.7965105345,0.,0.8980075471 H,0,3.9756208258,0.,-0.1832480927 H,0,2.4514372375,0.,2.5233689466 H,0,4.688629921,0.,1.5350627896 C,0,-2.5613291298,0.,-1.4284632991 H,0,-2.4514372375,0.,-2.5233689466 C,0,-3.7965105345,0.,-0.8980075471 H,0,-3.9756208258,0.,0.1832480927 H,0,-4.688629921,0.,-1.5350627896 C,0,-0.042966895,0.,-1.4013577942 H,0,-0.074520287,0.,-2.4995668645 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 IAtSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 IAtSpn= 1 1 1 0 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Leave Link 101 at Tue Jun 08 16:23:55 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266528 0.000000 -0.675923 2 6 0 -1.195273 0.000000 0.743443 3 6 0 0.042967 0.000000 1.401358 4 6 0 1.266528 0.000000 0.675923 5 6 0 1.195273 0.000000 -0.743443 6 1 0 -2.119567 0.000000 1.335429 7 1 0 0.074520 0.000000 2.499567 8 1 0 2.119567 0.000000 -1.335429 9 6 0 2.561329 0.000000 1.428463 10 6 0 3.796511 0.000000 0.898008 11 1 0 3.975621 0.000000 -0.183248 12 1 0 2.451437 0.000000 2.523369 13 1 0 4.688630 0.000000 1.535063 14 6 0 -2.561329 0.000000 -1.428463 15 1 0 -2.451437 0.000000 -2.523369 16 6 0 -3.796511 0.000000 -0.898008 17 1 0 -3.975621 0.000000 0.183248 18 1 0 -4.688630 0.000000 -1.535063 19 6 0 -0.042967 0.000000 -1.401358 20 1 0 -0.074520 0.000000 -2.499567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421154 0.000000 3 C 2.455580 1.402173 0.000000 4 C 2.871213 2.462727 1.422448 0.000000 5 C 2.462727 2.815233 2.434744 1.421154 0.000000 6 H 2.184769 1.097619 2.163539 3.449723 3.912784 7 H 3.447049 2.167106 1.098662 2.178660 3.431209 8 H 3.449723 3.912784 3.435444 2.184769 1.097619 9 C 4.368173 3.818548 2.518508 1.497607 2.565791 10 C 5.302039 4.994176 3.787143 2.539711 3.075841 11 H 5.265250 5.253275 4.239899 2.842069 2.836221 12 H 4.904971 4.057910 2.656998 2.194781 3.500001 13 H 6.352351 5.936916 4.647587 3.528300 4.170747 14 C 1.497607 2.565791 3.845809 4.368173 3.818548 15 H 2.194781 3.500001 4.650326 4.904971 4.057910 16 C 2.539711 3.075841 4.475340 5.302039 4.994176 17 H 2.842069 2.836221 4.199147 5.265250 5.253275 18 H 3.528300 4.170747 5.568714 6.352351 5.936916 19 C 1.422448 2.434744 2.804033 2.455580 1.402173 20 H 2.178660 3.431209 3.902693 3.447049 2.167106 6 7 8 9 10 6 H 0.000000 7 H 2.483795 0.000000 8 H 5.010364 4.346195 0.000000 9 C 4.681821 2.707671 2.798974 0.000000 10 C 5.932227 4.051938 2.792916 1.344268 0.000000 11 H 6.281536 4.734562 2.184595 2.144256 1.095990 12 H 4.722847 2.377036 3.873043 1.100407 2.109744 13 H 6.811123 4.713839 3.852247 2.129970 1.096228 14 C 2.798974 4.730446 4.681821 5.865463 6.770125 15 H 3.873043 5.622308 4.722847 6.383166 7.123389 16 C 2.792916 5.150572 5.932227 6.770125 7.802541 17 H 2.184595 4.665723 6.281536 6.654493 7.804928 18 H 3.852247 6.242262 6.811123 7.832266 8.827086 19 C 3.435444 3.902693 2.163539 3.845809 4.475340 20 H 4.346195 5.001355 2.483795 4.730446 5.150572 11 12 13 14 15 11 H 0.000000 12 H 3.106270 0.000000 13 H 1.860369 2.445768 0.000000 14 C 6.654493 6.383166 7.832266 0.000000 15 H 6.839828 7.036174 8.212882 1.100407 0.000000 16 C 7.804928 7.123389 8.827086 1.344268 2.109744 17 H 7.959684 6.839828 8.769073 2.144256 3.106270 18 H 8.769073 8.212882 9.867050 2.129970 2.445768 19 C 4.199147 4.650326 5.568714 2.518508 2.656998 20 H 4.665723 5.622308 6.242262 2.707671 2.377036 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.096228 1.860369 0.000000 19 C 3.787143 4.239899 4.647587 0.000000 20 H 4.051938 4.734562 4.713839 1.098662 0.000000 Stoichiometry C10H10 Framework group C2H[SGH(C10H10)] Deg. of freedom 19 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269481 -1.410087 0.000000 2 6 0 -1.064752 -0.920700 0.000000 3 6 0 -1.325434 0.457029 0.000000 4 6 0 -0.269481 1.410087 0.000000 5 6 0 1.064752 0.920700 0.000000 6 1 0 -1.904434 -1.627596 0.000000 7 1 0 -2.364772 0.813167 0.000000 8 1 0 1.904434 1.627596 0.000000 9 6 0 -0.603732 2.869917 0.000000 10 6 0 0.269481 3.891952 0.000000 11 1 0 1.355166 3.742014 0.000000 12 1 0 -1.681904 3.090005 0.000000 13 1 0 -0.074029 4.932969 0.000000 14 6 0 0.603732 -2.869917 0.000000 15 1 0 1.681904 -3.090005 0.000000 16 6 0 -0.269481 -3.891952 0.000000 17 1 0 -1.355166 -3.742014 0.000000 18 1 0 0.074029 -4.932969 0.000000 19 6 0 1.325434 -0.457029 0.000000 20 1 0 2.364772 -0.813167 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6264911 0.6849396 0.5966127 Leave Link 202 at Tue Jun 08 16:23:57 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l301.exe) Standard basis: STO-3G (5D, 7F) There are 25 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of BG symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 445.8993288159 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 5.66D+00 NAtFMM= 60 Big=F Leave Link 301 at Tue Jun 08 16:23:59 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 60 RedAO= T NBF= 25 5 5 25 NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1258 NPtTot= 160096 NUsed= 165798 NTot= 165814 NSgBfM= 59 59 59 59. Leave Link 302 at Tue Jun 08 16:24:04 2004, MaxMem= 13107200 cpu: 4.0 (Enter C:\Gaussian\l308.exe) Leave Link 308 at Tue Jun 08 16:24:07 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 08 16:24:09 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l401.exe) Initial guess read from the checkpoint file: PhCCCC.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Jun 08 16:24:12 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 165797 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 2382359. IEnd= 195350 IEndB= 195350 NGot= 13107200 MDV= 11256772 LenX= 11256772 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= -382.308266579966 DIIS: error= 5.85D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -382.308266579966 IErMin= 1 ErrMin= 5.85D-09 ErrMax= 5.85D-09 EMaxC= 1.00D-01 BMatC= 1.46D-15 BMatP= 1.46D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=2.94D-08 OVMax= 1.83D-08 SCF Done: E(RB+HF-LYP) = -382.308266580 A.U. after 1 cycles Convg = 0.1830D-08 -V/T = 2.0172 S**2 = 0.0000 KE= 3.758473467641D+02 PE=-1.776414687066D+03 EE= 5.723597449059D+02 Leave Link 502 at Tue Jun 08 16:24:24 2004, MaxMem= 13107200 cpu: 10.0 (Enter C:\Gaussian\l801.exe) ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.25D-04 Largest core mixing into a valence orbital is 2.57D-04 Range of M.O.s used for correlation: 11 60 NBasis= 60 NAE= 35 NBE= 35 NFC= 10 NFV= 0 NROrb= 50 NOA= 25 NOB= 25 NVA= 25 NVB= 25 Leave Link 801 at Tue Jun 08 16:24:27 2004, MaxMem= 13107200 cpu: 1.0 (Enter C:\Gaussian\l914.exe) RHF ground state MDV= 13107200 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T R1, R2, and R3 integrals will be kept in memory, NReq= 5426095. 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. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) 20 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 20 dimension of matrix: 1250 Iteration 1 Dimension 20 NMult 20 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 No map to state 5 Excitation Energies [eV] at current iteration: Root 1 : 5.352634909482229 Root 2 : 5.877868893723074 Root 3 : 6.247764498284803 Root 4 : 7.151192495980815 Root 5 : 7.422146517713027 Iteration 2 Dimension 30 NMult 30 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.176515594684786 Root 2 not converged, maximum delta is 0.151135438667990 Root 3 not converged, maximum delta is 0.050370516242722 Root 4 not converged, maximum delta is 0.101425789127385 Root 5 not converged, maximum delta is 0.047070090810568 Excitation Energies [eV] at current iteration: Root 1 : 5.336975726737655 Change is -0.015659182744574 Root 2 : 5.386556730292934 Change is -0.491312163430139 Root 3 : 6.218146987060833 Change is -0.029617511223970 Root 4 : 6.778745540967158 Change is -0.372446955013656 Root 5 : 7.417103718561672 Change is -0.005042799151355 Iteration 3 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.055591458877943 Root 2 not converged, maximum delta is 0.048695784407773 Root 3 not converged, maximum delta is 0.008986082654203 Root 4 not converged, maximum delta is 0.005970075259720 Root 5 not converged, maximum delta is 0.099490001386789 Excitation Energies [eV] at current iteration: Root 1 : 5.335183550172262 Change is -0.001792176565393 Root 2 : 5.375272138638470 Change is -0.011284591654464 Root 3 : 6.215321085628939 Change is -0.002825901431894 Root 4 : 6.773117249619529 Change is -0.005628291347630 Root 5 : 7.413859768370286 Change is -0.003243950191386 Iteration 4 Dimension 50 NMult 50 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 not converged, maximum delta is 0.003721495523619 Root 2 not converged, maximum delta is 0.003137027561049 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.048561800539095 Excitation Energies [eV] at current iteration: Root 1 : 5.335066903682123 Change is -0.000116646490139 Root 2 : 5.374674880093846 Change is -0.000597258544625 Root 3 : 6.215240155155947 Change is -0.000080930472991 Root 4 : 6.773028734551503 Change is -0.000088515068025 Root 5 : 7.412406708826186 Change is -0.001453059544100 Iteration 5 Dimension 56 NMult 56 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.004042490815171 Excitation Energies [eV] at current iteration: Root 1 : 5.335064743406392 Change is -0.000002160275732 Root 2 : 5.374664120338204 Change is -0.000010759755642 Root 3 : 6.215239606991807 Change is -0.000000548164140 Root 4 : 6.773028217264780 Change is -0.000000517286724 Root 5 : 7.412305532357057 Change is -0.000101176469129 Iteration 6 Dimension 58 NMult 58 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Excitation Energies [eV] at current iteration: Root 1 : 5.335064743406384 Change is -0.000000000000008 Root 2 : 5.374664120338223 Change is 0.000000000000019 Root 3 : 6.215239438739235 Change is -0.000000168252573 Root 4 : 6.773028217264755 Change is -0.000000000000025 Root 5 : 7.412297747115491 Change is -0.000007785241566 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.1090 1.1336 0.0000 0.1695 2 0.0383 -2.2703 0.0000 0.6789 3 0.0000 0.0000 0.0000 0.0000 4 -0.9489 -0.4246 0.0000 0.1793 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0175 -0.1468 0.0000 0.0743 2 -0.0046 0.2950 0.0000 0.2939 3 0.0000 0.0000 0.0000 0.0000 4 0.1491 0.0595 0.0000 0.0690 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.1266 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.5196 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0019 -0.1664 0.0000 0.1122 2 -0.0002 -0.6698 0.0000 0.4467 3 0.0000 0.0000 0.0000 0.0000 4 -0.1415 -0.0253 0.0000 0.1112 5 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-BU 5.3351 eV 232.39 nm f=0.1695 26 -> 50 0.01201 28 -> 40 -0.01360 29 -> 51 0.01030 30 -> 42 -0.01252 32 -> 37 -0.05215 32 -> 39 -0.01888 33 -> 38 0.02860 34 -> 36 0.48408 34 -> 37 0.04349 34 -> 39 0.02891 35 -> 36 -0.27258 35 -> 37 0.42336 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -382.112206547 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-BU 5.3747 eV 230.68 nm f=0.6789 12 -> 48 -0.01219 15 -> 45 -0.01522 17 -> 46 0.01244 17 -> 52 0.01233 18 -> 48 0.01236 19 -> 49 -0.01067 21 -> 44 -0.01620 21 -> 59 0.01025 22 -> 48 0.01012 22 -> 51 0.01076 23 -> 45 -0.01775 23 -> 48 0.01225 23 -> 59 -0.01570 24 -> 42 0.01167 24 -> 47 -0.01085 24 -> 52 -0.01400 24 -> 58 -0.01050 26 -> 50 -0.02122 26 -> 53 -0.01287 26 -> 57 -0.01686 27 -> 43 -0.01040 27 -> 46 0.01562 27 -> 55 0.01066 28 -> 40 0.03079 29 -> 41 0.01011 29 -> 51 -0.02401 30 -> 42 0.01899 30 -> 52 0.01997 31 -> 42 0.02050 31 -> 43 -0.01630 31 -> 52 0.01932 31 -> 55 -0.01914 32 -> 36 0.01250 32 -> 37 -0.02776 32 -> 39 0.04276 33 -> 38 -0.06099 34 -> 36 0.25784 34 -> 37 -0.07050 35 -> 36 0.55373 35 -> 37 0.17991 Excited State 3: Singlet-AG 6.2152 eV 199.48 nm f=0.0000 32 -> 38 0.02522 32 -> 40 0.01371 33 -> 36 0.55641 33 -> 39 0.05184 35 -> 38 -0.43656 Excited State 4: Singlet-BU 6.7730 eV 183.06 nm f=0.1793 14 -> 41 -0.01116 14 -> 48 -0.01292 17 -> 46 -0.01866 17 -> 47 -0.01475 17 -> 49 -0.01142 18 -> 45 0.01010 19 -> 42 0.02143 19 -> 43 -0.01491 19 -> 49 -0.01406 20 -> 42 -0.01085 21 -> 48 0.01413 21 -> 50 -0.01203 22 -> 45 -0.01221 22 -> 51 0.01323 22 -> 53 -0.01609 23 -> 45 0.01235 23 -> 48 -0.02217 23 -> 51 -0.01622 23 -> 53 -0.01492 25 -> 48 -0.01032 25 -> 51 -0.02962 26 -> 44 -0.01164 26 -> 48 0.02734 26 -> 50 -0.01697 26 -> 51 0.01895 27 -> 52 -0.01170 29 -> 44 0.01109 29 -> 48 0.01311 29 -> 53 0.01671 30 -> 42 0.02611 30 -> 43 -0.01725 30 -> 49 -0.01938 30 -> 52 0.02372 30 -> 54 0.02107 30 -> 58 -0.01288 30 -> 60 0.01299 31 -> 42 -0.01339 31 -> 46 -0.01583 31 -> 47 -0.01877 31 -> 49 -0.01265 31 -> 52 -0.01492 31 -> 54 0.02059 31 -> 55 0.02133 31 -> 60 0.02128 32 -> 37 0.17515 33 -> 38 -0.02408 34 -> 36 -0.37121 34 -> 37 -0.01783 34 -> 39 0.14702 35 -> 36 0.02459 35 -> 37 0.47991 Excited State 5: Singlet-AG 7.4123 eV 167.27 nm f=0.0000 26 -> 52 0.01295 29 -> 43 -0.01051 32 -> 38 0.04990 33 -> 36 -0.12960 33 -> 37 0.55814 33 -> 39 -0.03689 34 -> 38 0.34415 34 -> 40 0.02145 35 -> 38 -0.17956 Leave Link 914 at Tue Jun 08 16:42:08 2004, MaxMem= 13107200 cpu: 1060.0 (Enter C:\Gaussian\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (AU) (BG) (BG) Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.02021 -10.02016 -10.00812 -10.00811 -10.00679 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 Alpha occ. eigenvalues -- -0.80951 -0.75399 -0.71797 -0.69978 -0.66751 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53167 -0.51017 -0.45744 Alpha occ. eigenvalues -- -0.43936 -0.41060 -0.39796 -0.39607 -0.37397 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29278 Alpha occ. eigenvalues -- -0.28746 -0.26355 -0.21245 -0.19505 -0.15308 Alpha virt. eigenvalues -- 0.03742 0.09036 0.11061 0.18220 0.27253 Alpha virt. eigenvalues -- 0.33223 0.34073 0.37936 0.38145 0.41097 Alpha virt. eigenvalues -- 0.41195 0.42676 0.43964 0.45276 0.47826 Alpha virt. eigenvalues -- 0.52624 0.54582 0.57601 0.59944 0.62498 Alpha virt. eigenvalues -- 0.63971 0.68279 0.71724 0.77956 0.79458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.778705 0.488325 -0.027150 -0.009776 -0.026980 -0.024562 2 C 0.488325 4.810689 0.508956 -0.026980 -0.010504 0.387880 3 C -0.027150 0.508956 4.815060 0.488800 -0.030712 -0.025274 4 C -0.009776 -0.026980 0.488800 4.778705 0.488325 0.001331 5 C -0.026980 -0.010504 -0.030712 0.488325 4.810689 0.000032 6 H -0.024562 0.387880 -0.025274 0.001331 0.000032 0.586985 7 H 0.001335 -0.025206 0.387925 -0.025305 0.001342 -0.003825 8 H 0.001331 0.000032 0.001346 -0.024562 0.387880 0.000002 9 C 0.000016 0.000818 -0.028765 0.411855 -0.024071 -0.000015 10 C 0.000000 -0.000007 0.000680 -0.023794 -0.003969 0.000000 11 H 0.000000 0.000000 0.000013 -0.003533 -0.000563 0.000000 12 H -0.000001 0.000022 -0.003962 -0.026070 0.001086 -0.000002 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 0.000000 14 C 0.411855 -0.024071 0.000749 0.000016 0.000818 -0.003040 15 H -0.026070 0.001086 -0.000017 -0.000001 0.000022 0.000019 16 C -0.023794 -0.003969 0.000015 0.000000 -0.000007 -0.000607 17 H -0.003533 -0.000563 -0.000012 0.000000 0.000000 0.000563 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 19 C 0.488800 -0.030712 -0.011068 -0.027150 0.508956 0.001346 20 H -0.025305 0.001342 0.000039 0.001335 -0.025206 -0.000034 7 8 9 10 11 12 1 C 0.001335 0.001331 0.000016 0.000000 0.000000 -0.000001 2 C -0.025206 0.000032 0.000818 -0.000007 0.000000 0.000022 3 C 0.387925 0.001346 -0.028765 0.000680 0.000013 -0.003962 4 C -0.025305 -0.024562 0.411855 -0.023794 -0.003533 -0.026070 5 C 0.001342 0.387880 -0.024071 -0.003969 -0.000563 0.001086 6 H -0.003825 0.000002 -0.000015 0.000000 0.000000 -0.000002 7 H 0.588889 -0.000034 -0.003903 0.000029 0.000001 0.001033 8 H -0.000034 0.586985 -0.003040 -0.000607 0.000563 0.000019 9 C -0.003903 -0.003040 4.798257 0.586096 -0.023816 0.386255 10 C 0.000029 -0.000607 0.586096 4.849814 0.385952 -0.027659 11 H 0.000001 0.000563 -0.023816 0.385952 0.586746 0.002044 12 H 0.001033 0.000019 0.386255 -0.027659 0.002044 0.595454 13 H -0.000002 -0.000017 -0.024045 0.388265 -0.023727 -0.005090 14 C -0.000014 -0.000015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000039 -0.025274 0.000749 0.000015 -0.000012 -0.000017 20 H 0.000002 -0.003825 -0.000014 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.411855 -0.026070 -0.023794 -0.003533 0.001320 2 C 0.000000 -0.024071 0.001086 -0.003969 -0.000563 0.000018 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 4 C 0.001320 0.000016 -0.000001 0.000000 0.000000 0.000000 5 C 0.000018 0.000818 0.000022 -0.000007 0.000000 0.000000 6 H 0.000000 -0.003040 0.000019 -0.000607 0.000563 -0.000017 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 0.000000 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 0.000000 9 C -0.024045 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.388265 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.023727 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005090 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.583948 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.798257 0.386255 0.586096 -0.023816 -0.024045 15 H 0.000000 0.386255 0.595454 -0.027659 0.002044 -0.005090 16 C 0.000000 0.586096 -0.027659 4.849814 0.385952 0.388265 17 H 0.000000 -0.023816 0.002044 0.385952 0.586746 -0.023727 18 H 0.000000 -0.024045 -0.005090 0.388265 -0.023727 0.583948 19 C 0.000000 -0.028765 -0.003962 0.000680 0.000013 -0.000016 20 H 0.000000 -0.003903 0.001033 0.000029 0.000001 -0.000002 19 20 1 C 0.488800 -0.025305 2 C -0.030712 0.001342 3 C -0.011068 0.000039 4 C -0.027150 0.001335 5 C 0.508956 -0.025206 6 H 0.001346 -0.000034 7 H 0.000039 0.000002 8 H -0.025274 -0.003825 9 C 0.000749 -0.000014 10 C 0.000015 0.000000 11 H -0.000012 0.000002 12 H -0.000017 0.000000 13 H 0.000000 0.000000 14 C -0.028765 -0.003903 15 H -0.003962 0.001033 16 C 0.000680 0.000029 17 H 0.000013 0.000001 18 H -0.000016 -0.000002 19 C 4.815060 0.387925 20 H 0.387925 0.588889 Mulliken atomic charges: 1 1 C -0.004513 2 C -0.077155 3 C -0.076609 4 C -0.004513 5 C -0.077155 6 H 0.079219 7 H 0.077691 8 H 0.079219 9 C -0.076378 10 C -0.154816 11 H 0.076330 12 H 0.076886 13 H 0.079346 14 C -0.076378 15 H 0.076886 16 C -0.154816 17 H 0.076330 18 H 0.079346 19 C -0.076609 20 H 0.077691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004513 2 C 0.002064 3 C 0.001082 4 C -0.004513 5 C 0.002064 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000508 10 C 0.000860 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000508 15 H 0.000000 16 C 0.000860 17 H 0.000000 18 H 0.000000 19 C 0.001082 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1861.7257 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= -50.2216 YY= -50.7167 ZZ= -58.6253 XY= -0.0592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9663 YY= 2.4712 ZZ= -5.4375 XY= -0.0592 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= -330.0945 YYYY= -1861.9931 ZZZZ= -47.6115 XXXY= 13.8194 XXXZ= 0.0000 YYYX= 8.0841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -367.7212 XXZZ= -72.2590 YYZZ= -367.5321 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8264 N-N= 4.458993288159D+02 E-N=-1.776414686811D+03 KE= 3.758473467641D+02 Symmetry AG KE= 1.814054756260D+02 Symmetry BG KE= 7.823291433610D+00 Symmetry AU KE= 4.696947506164D+00 Symmetry BU KE= 1.819216321983D+02 Leave Link 601 at Tue Jun 08 16:42:09 2004, MaxMem= 13107200 cpu: 0.0 (Enter C:\Gaussian\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|RTD-B3LYP-FC|STO-3G|C10H10|PCUSER|08-Jun-2004|0||#P B3 LYP/STO-3G GUESS=READ GEOM=ALLCHECK TD(NSTATES=5) IOP(9/40=2)||Title C ard Required||0,1|C,0,-1.2665282314,0.,-0.6759234384|C,0,-1.1952729704 ,0.,0.7434426948|C,0,0.042966895,0.,1.4013577942|C,0,1.2665282314,0.,0 .6759234384|C,0,1.1952729704,0.,-0.7434426948|H,0,-2.1195673318,0.,1.3 354294411|H,0,0.074520287,0.,2.4995668645|H,0,2.1195673318,0.,-1.33542 94411|C,0,2.5613291298,0.,1.4284632991|C,0,3.7965105345,0.,0.898007547 1|H,0,3.9756208258,0.,-0.1832480927|H,0,2.4514372375,0.,2.5233689466|H ,0,4.688629921,0.,1.5350627896|C,0,-2.5613291298,0.,-1.4284632991|H,0, -2.4514372375,0.,-2.5233689466|C,0,-3.7965105345,0.,-0.8980075471|H,0, -3.9756208258,0.,0.1832480927|H,0,-4.688629921,0.,-1.5350627896|C,0,-0 .042966895,0.,-1.4013577942|H,0,-0.074520287,0.,-2.4995668645||Version =x86-Win32-G03RevB.04|State=1-AG|HF=-382.3082666|RMSD=1.830e-009|PG=C0 2H [SGH(C10H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 18 minutes 19.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 08 16:42:11 2004.