Entering Gaussian System, Link 0=g03 Input=b0003.gjf Output=b0003.log Initial command: l1.exe .\gxx.inp b0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3056. 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 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Cyclopentene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08122 0.00004 -0.66703 C -1.08121 0.00003 0.66705 C 0.31174 0.0001 1.25019 C 1.24377 -0.00031 -0.00001 C 0.31172 0.00013 -1.25019 H -1.97248 0.00006 -1.28984 H -1.97245 0.00003 1.28988 H 0.48019 0.87726 1.89075 H 0.48013 -0.87668 1.89127 H 1.89822 0.87677 -0.00001 H 1.8973 -0.87807 -0.00002 H 0.48016 0.87729 -1.89074 H 0.48009 -0.87664 -1.89129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081223 0.000042 -0.667030 2 6 0 -1.081211 0.000028 0.667050 3 6 0 0.311743 0.000104 1.250186 4 6 0 1.243774 -0.000306 -0.000011 5 6 0 0.311721 0.000127 -1.250192 6 1 0 -1.972476 0.000058 -1.289844 7 1 0 -1.972453 0.000031 1.289879 8 1 0 0.480195 0.877259 1.890749 9 1 0 0.480127 -0.876679 1.891267 10 1 0 1.898221 0.876773 -0.000010 11 1 0 1.897304 -0.878069 -0.000024 12 1 0 0.480161 0.877294 -1.890740 13 1 0 0.480093 -0.876644 -1.891292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334080 0.000000 3 C 2.369826 1.510089 0.000000 4 C 2.418786 2.418786 1.559383 0.000000 5 C 1.510089 2.369826 2.500378 1.559383 0.000000 6 H 1.087303 2.150299 3.416052 3.465246 2.284541 7 H 2.150299 1.087303 2.284541 3.465246 3.416052 8 H 3.122462 2.169092 1.099135 2.219943 3.265463 9 H 3.122714 2.169125 1.099130 2.219937 3.265871 10 H 3.176580 3.176581 2.201919 1.094334 2.201919 11 H 3.176098 3.176098 2.201867 1.094336 2.201868 12 H 2.169092 3.122462 3.265462 2.219942 1.099134 13 H 2.169125 3.122713 3.265871 2.219937 1.099130 6 7 8 9 10 6 H 0.000000 7 H 2.579723 0.000000 8 H 4.111112 2.673210 0.000000 9 H 4.111374 2.673095 1.753938 0.000000 10 H 4.173080 4.173081 2.363423 2.943214 0.000000 11 H 4.172522 4.172521 2.943535 2.363340 1.754842 12 H 2.673209 4.111112 3.781489 4.168933 2.363421 13 H 2.673095 4.111373 4.168934 3.782559 2.943214 11 12 13 11 H 0.000000 12 H 2.943536 0.000000 13 H 2.363342 1.753939 0.000000 Stoichiometry C5H8 Framework group C1[X(C5H8)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667042 1.081216 -0.000068 2 6 0 -0.667038 1.081218 -0.000069 3 6 0 -1.250190 -0.311730 0.000146 4 6 0 -0.000002 -1.243774 -0.000186 5 6 0 1.250188 -0.311734 0.000145 6 1 0 1.289865 1.972462 -0.000143 7 1 0 -1.289858 1.972466 -0.000146 8 1 0 -1.890746 -0.480090 0.877323 9 1 0 -1.891281 -0.480191 -0.876615 10 1 0 -0.000003 -1.898137 0.876954 11 1 0 -0.000004 -1.897388 -0.877887 12 1 0 1.890743 -0.480097 0.877322 13 1 0 1.891279 -0.480197 -0.876616 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2622042 7.1572002 3.8608830 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.260526725829 2.043201866090 -0.000128397619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.260526725829 2.043201866090 -0.000128397619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.260526725829 2.043201866090 -0.000128397619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.260526725829 2.043201866090 -0.000128397619 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.260519078951 2.043206204678 -0.000130210838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.260519078951 2.043206204678 -0.000130210838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.260519078951 2.043206204678 -0.000130210838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.260519078951 2.043206204678 -0.000130210838 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.362515871334 -0.589084164181 0.000275854633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.362515871334 -0.589084164181 0.000275854633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.362515871334 -0.589084164181 0.000275854633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.362515871334 -0.589084164181 0.000275854633 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.000004269614 -2.350392574898 -0.000352346130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.000004269614 -2.350392574898 -0.000352346130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.000004269614 -2.350392574898 -0.000352346130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.000004269614 -2.350392574898 -0.000352346130 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.362513804248 -0.589092644816 0.000274506003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.362513804248 -0.589092644816 0.000274506003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.362513804248 -0.589092644816 0.000274506003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.362513804248 -0.589092644816 0.000274506003 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 2.437491815382 3.727412387184 -0.000270411067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 2.437491815382 3.727412387184 -0.000270411067 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.437478157421 3.727421295815 -0.000275013705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.437478157421 3.727421295815 -0.000275013705 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.572991290744 -0.907239001671 1.657900413397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.572991290744 -0.907239001671 1.657900413397 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -3.574002520195 -0.907429011729 -1.656562649753 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -3.574002520195 -0.907429011729 -1.656562649753 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.000004879562 -3.586959675599 1.657203396327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.000004879562 -3.586959675599 1.657203396327 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.000008300525 -3.585544283543 -1.658966948038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.000008300525 -3.585544283543 -1.658966948038 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.572986875338 -0.907252772850 1.657899211001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 3.572986875338 -0.907252772850 1.657899211001 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.573998596650 -0.907441058841 -1.656564434452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.573998596650 -0.907441058841 -1.656564434452 0.1612777588D+00 0.1000000000D+01 There are 91 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -195.326701512 A.U. after 12 cycles Convg = 0.3788D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 214 with in-core refinement. Isotropic polarizability for W= 0.000000 48.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17946 -10.17945 -10.17783 -10.17491 -10.17403 Alpha occ. eigenvalues -- -0.82802 -0.69961 -0.69830 -0.56720 -0.52211 Alpha occ. eigenvalues -- -0.48826 -0.45947 -0.39106 -0.37139 -0.34054 Alpha occ. eigenvalues -- -0.33927 -0.33833 -0.33508 -0.23199 Alpha virt. eigenvalues -- 0.03566 0.09763 0.11907 0.14995 0.15168 Alpha virt. eigenvalues -- 0.17081 0.17517 0.19362 0.19477 0.20638 Alpha virt. eigenvalues -- 0.25170 0.29996 0.33781 0.42295 0.52437 Alpha virt. eigenvalues -- 0.55289 0.56980 0.59746 0.60391 0.62240 Alpha virt. eigenvalues -- 0.63111 0.65549 0.66991 0.69837 0.73918 Alpha virt. eigenvalues -- 0.74414 0.78828 0.83564 0.84756 0.86895 Alpha virt. eigenvalues -- 0.87645 0.87960 0.91872 0.93635 0.93668 Alpha virt. eigenvalues -- 0.95289 0.96211 1.09497 1.11313 1.31727 Alpha virt. eigenvalues -- 1.42182 1.48107 1.48543 1.56858 1.72025 Alpha virt. eigenvalues -- 1.75864 1.79100 1.86274 1.87518 1.94260 Alpha virt. eigenvalues -- 1.95658 1.97603 2.01681 2.13713 2.14103 Alpha virt. eigenvalues -- 2.16865 2.18436 2.36170 2.37940 2.45364 Alpha virt. eigenvalues -- 2.51301 2.53022 2.54866 2.62216 2.66152 Alpha virt. eigenvalues -- 2.86363 2.94996 4.11397 4.20114 4.22576 Alpha virt. eigenvalues -- 4.49162 4.56595 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17946 -10.17945 -10.17783 -10.17491 -10.17403 1 1 C 1S 0.01834 0.01622 -0.00269 0.70157 0.70202 2 2S 0.00056 0.00076 -0.00021 0.03459 0.03549 3 2PX 0.00006 -0.00008 -0.00006 0.00021 -0.00026 4 2PY 0.00009 0.00011 0.00010 -0.00008 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00354 0.00357 -0.00087 -0.00706 -0.01646 7 3PX 0.00042 0.00073 -0.00009 -0.00057 0.00355 8 3PY -0.00180 -0.00227 0.00026 0.00102 0.00275 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00027 -0.00032 0.00005 -0.00664 -0.00622 11 4YY -0.00041 -0.00045 0.00009 -0.00678 -0.00643 12 4ZZ -0.00037 -0.00022 -0.00001 -0.00685 -0.00663 13 4XY 0.00010 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0.00000 91 2S -0.00006 0.00059 0.00000 -0.00019 0.00000 81 82 83 84 85 81 2S 0.15965 82 9 H 1S -0.00831 0.21448 83 2S -0.02678 0.11416 0.15965 84 10 H 1S -0.00137 0.00000 0.00034 0.21472 85 2S -0.00534 0.00030 0.00296 0.11152 0.14867 86 11 H 1S 0.00034 -0.00003 -0.00138 -0.00050 -0.00743 87 2S 0.00297 -0.00123 -0.00535 -0.00743 -0.02134 88 12 H 1S 0.00001 0.00000 0.00000 -0.00003 -0.00123 89 2S 0.00028 0.00000 -0.00025 -0.00137 -0.00534 90 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00030 91 2S -0.00025 0.00001 0.00028 0.00034 0.00296 86 87 88 89 90 86 11 H 1S 0.21472 87 2S 0.11152 0.14866 88 12 H 1S 0.00000 0.00030 0.21448 89 2S 0.00034 0.00297 0.11416 0.15965 90 13 H 1S -0.00003 -0.00123 -0.00051 -0.00831 0.21448 91 2S -0.00138 -0.00535 -0.00831 -0.02678 0.11416 91 91 2S 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71065 3 2PX 0.76454 4 2PY 0.71854 5 2PZ 0.56651 6 3S 0.52145 7 3PX 0.19536 8 3PY 0.19557 9 3PZ 0.42997 10 4XX 0.00292 11 4YY 0.00767 12 4ZZ -0.02421 13 4XY 0.01440 14 4XZ 0.00647 15 4YZ 0.00200 16 2 C 1S 1.99189 17 2S 0.71065 18 2PX 0.76454 19 2PY 0.71854 20 2PZ 0.56651 21 3S 0.52145 22 3PX 0.19536 23 3PY 0.19557 24 3PZ 0.42997 25 4XX 0.00292 26 4YY 0.00767 27 4ZZ -0.02421 28 4XY 0.01440 29 4XZ 0.00647 30 4YZ 0.00200 31 3 C 1S 1.99210 32 2S 0.68279 33 2PX 0.70770 34 2PY 0.68014 35 2PZ 0.71491 36 3S 0.59664 37 3PX 0.29544 38 3PY 0.26533 39 3PZ 0.33910 40 4XX 0.00048 41 4YY -0.00509 42 4ZZ 0.00512 43 4XY 0.00861 44 4XZ 0.01371 45 4YZ 0.00426 46 4 C 1S 1.99211 47 2S 0.68103 48 2PX 0.66342 49 2PY 0.70510 50 2PZ 0.72359 51 3S 0.59722 52 3PX 0.26093 53 3PY 0.29708 54 3PZ 0.33935 55 4XX -0.00577 56 4YY 0.00020 57 4ZZ 0.00573 58 4XY 0.00886 59 4XZ 0.00313 60 4YZ 0.01297 61 5 C 1S 1.99210 62 2S 0.68279 63 2PX 0.70770 64 2PY 0.68014 65 2PZ 0.71491 66 3S 0.59664 67 3PX 0.29544 68 3PY 0.26533 69 3PZ 0.33910 70 4XX 0.00048 71 4YY -0.00509 72 4ZZ 0.00512 73 4XY 0.00861 74 4XZ 0.01371 75 4YZ 0.00426 76 6 H 1S 0.53087 77 2S 0.34705 78 7 H 1S 0.53087 79 2S 0.34705 80 8 H 1S 0.52900 81 2S 0.32912 82 9 H 1S 0.52900 83 2S 0.32913 84 10 H 1S 0.53137 85 2S 0.32704 86 11 H 1S 0.53137 87 2S 0.32702 88 12 H 1S 0.52900 89 2S 0.32912 90 13 H 1S 0.52900 91 2S 0.32913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855427 0.716763 -0.041708 -0.057567 0.378340 0.362479 2 C 0.716763 4.855427 0.378340 -0.057567 -0.041708 -0.044592 3 C -0.041708 0.378340 5.049727 0.368993 -0.089960 0.007631 4 C -0.057567 -0.057567 0.368993 5.031689 0.368993 0.005026 5 C 0.378340 -0.041708 -0.089960 0.368993 5.049727 -0.051830 6 H 0.362479 -0.044592 0.007631 0.005026 -0.051830 0.604301 7 H -0.044592 0.362479 -0.051830 0.005026 0.007631 -0.005467 8 H -0.001267 -0.034268 0.367799 -0.033084 0.004379 -0.000198 9 H -0.001259 -0.034269 0.367812 -0.033085 0.004382 -0.000197 10 H 0.002834 0.002834 -0.032168 0.376338 -0.032169 -0.000136 11 H 0.002830 0.002830 -0.032173 0.376353 -0.032173 -0.000136 12 H -0.034268 -0.001267 0.004379 -0.033084 0.367799 0.000520 13 H -0.034269 -0.001259 0.004382 -0.033085 0.367812 0.000517 7 8 9 10 11 12 1 C -0.044592 -0.001267 -0.001259 0.002834 0.002830 -0.034268 2 C 0.362479 -0.034268 -0.034269 0.002834 0.002830 -0.001267 3 C -0.051830 0.367799 0.367812 -0.032168 -0.032173 0.004379 4 C 0.005026 -0.033084 -0.033085 0.376338 0.376353 -0.033084 5 C 0.007631 0.004379 0.004382 -0.032169 -0.032173 0.367799 6 H -0.005467 -0.000198 -0.000197 -0.000136 -0.000136 0.000520 7 H 0.604301 0.000520 0.000517 -0.000136 -0.000136 -0.000198 8 H 0.000520 0.602461 -0.043894 -0.007971 0.003614 0.000293 9 H 0.000517 -0.043894 0.602455 0.003610 -0.007977 -0.000262 10 H -0.000136 -0.007971 0.003610 0.586421 -0.036691 -0.007971 11 H -0.000136 0.003614 -0.007977 -0.036691 0.586412 0.003614 12 H -0.000198 0.000293 -0.000262 -0.007971 0.003614 0.602461 13 H -0.000197 -0.000262 0.000291 0.003610 -0.007977 -0.043894 13 1 C -0.034269 2 C -0.001259 3 C 0.004382 4 C -0.033085 5 C 0.367812 6 H 0.000517 7 H -0.000197 8 H -0.000262 9 H 0.000291 10 H 0.003610 11 H -0.007977 12 H -0.043894 13 H 0.602455 Mulliken atomic charges: 1 1 C -0.103743 2 C -0.103743 3 C -0.301224 4 C -0.284948 5 C -0.301224 6 H 0.122083 7 H 0.122083 8 H 0.141879 9 H 0.141874 10 H 0.141598 11 H 0.141612 12 H 0.141879 13 H 0.141874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018340 2 C 0.018340 3 C -0.017470 4 C -0.001739 5 C -0.017470 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013057 2 C -0.013057 3 C 0.109643 4 C 0.088885 5 C 0.109643 6 H 0.005256 7 H 0.005256 8 H -0.053036 9 H -0.053016 10 H -0.040232 11 H -0.040233 12 H -0.053036 13 H -0.053016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007801 2 C -0.007801 3 C 0.003591 4 C 0.008420 5 C 0.003591 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1613 Z= 0.0001 Tot= 0.1613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3555 YY= -30.8624 ZZ= -32.0793 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7436 YY= 0.2366 ZZ= -0.9802 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.7623 ZZZ= 0.0007 XYY= 0.0000 XXY= 1.7950 XXZ= -0.0008 XZZ= 0.0000 YZZ= -2.8464 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5489 YYYY= -223.3821 ZZZZ= -53.3679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0033 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -74.5721 XXZZ= -45.9788 YYZZ= -48.0715 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.703853297922D+02 E-N=-7.922604890151D+02 KE= 1.933494666435D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17946 15.88423 2 (A)--O -10.17945 15.88506 3 (A)--O -10.17783 15.88630 4 (A)--O -10.17491 15.87361 5 (A)--O -10.17403 15.88774 6 (A)--O -0.82802 1.38560 7 (A)--O -0.69961 1.50205 8 (A)--O -0.69830 1.40765 9 (A)--O -0.56720 1.35925 10 (A)--O -0.52211 1.30725 11 (A)--O -0.48826 0.96756 12 (A)--O -0.45947 0.86189 13 (A)--O -0.39106 0.98061 14 (A)--O -0.37139 1.36163 15 (A)--O -0.34054 1.31606 16 (A)--O -0.33927 1.32650 17 (A)--O -0.33833 1.05792 18 (A)--O -0.33508 1.28775 19 (A)--O -0.23199 1.13607 20 (A)--V 0.03566 1.31277 21 (A)--V 0.09763 0.87852 22 (A)--V 0.11907 0.83489 23 (A)--V 0.14995 0.94842 24 (A)--V 0.15168 1.01215 25 (A)--V 0.17081 1.40886 26 (A)--V 0.17517 1.24380 27 (A)--V 0.19362 0.98647 28 (A)--V 0.19477 1.40040 29 (A)--V 0.20638 1.36836 30 (A)--V 0.25170 1.04663 31 (A)--V 0.29996 1.50626 32 (A)--V 0.33781 1.49087 33 (A)--V 0.42295 1.64344 34 (A)--V 0.52437 1.78577 35 (A)--V 0.55289 1.90994 36 (A)--V 0.56980 1.76401 37 (A)--V 0.59746 1.92928 38 (A)--V 0.60391 1.98148 39 (A)--V 0.62240 1.90809 40 (A)--V 0.63111 2.48783 41 (A)--V 0.65549 2.48283 42 (A)--V 0.66991 2.33275 43 (A)--V 0.69837 2.58798 44 (A)--V 0.73918 2.17292 45 (A)--V 0.74414 1.72353 46 (A)--V 0.78828 2.07592 47 (A)--V 0.83564 2.55366 48 (A)--V 0.84756 2.67193 49 (A)--V 0.86895 2.65462 50 (A)--V 0.87645 2.79955 51 (A)--V 0.87960 2.65247 52 (A)--V 0.91872 2.44314 53 (A)--V 0.93635 2.49964 54 (A)--V 0.93668 2.64847 55 (A)--V 0.95289 2.05307 56 (A)--V 0.96211 2.74387 57 (A)--V 1.09497 2.28654 58 (A)--V 1.11313 1.98982 59 (A)--V 1.31727 2.34925 60 (A)--V 1.42182 2.52967 61 (A)--V 1.48107 2.44259 62 (A)--V 1.48543 2.66735 63 (A)--V 1.56858 2.70860 64 (A)--V 1.72025 2.81495 65 (A)--V 1.75864 2.84244 66 (A)--V 1.79100 3.19931 67 (A)--V 1.86274 3.19821 68 (A)--V 1.87518 3.20683 69 (A)--V 1.94260 3.31730 70 (A)--V 1.95658 3.37230 71 (A)--V 1.97603 3.16925 72 (A)--V 2.01681 3.25139 73 (A)--V 2.13713 3.42330 74 (A)--V 2.14103 3.64735 75 (A)--V 2.16865 3.39067 76 (A)--V 2.18436 3.53978 77 (A)--V 2.36170 3.67561 78 (A)--V 2.37940 3.81231 79 (A)--V 2.45364 3.69546 80 (A)--V 2.51301 3.90763 81 (A)--V 2.53022 4.09989 82 (A)--V 2.54866 4.10280 83 (A)--V 2.62216 4.11355 84 (A)--V 2.66152 4.41070 85 (A)--V 2.86363 4.54045 86 (A)--V 2.94996 4.59538 87 (A)--V 4.11397 10.16621 88 (A)--V 4.20114 10.18329 89 (A)--V 4.22576 10.22114 90 (A)--V 4.49162 10.27180 91 (A)--V 4.56595 10.55404 Total kinetic energy from orbitals= 1.933494666435D+02 Exact polarizability: 60.029 0.000 49.984 0.000 -0.002 35.837 Approx polarizability: 90.813 0.000 64.259 0.000 -0.003 51.776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000966 0.000000183 -0.000146880 2 6 -0.000001129 0.000000401 0.000146977 3 6 -0.000136052 -0.000001230 -0.000097228 4 6 0.000029910 0.000001575 0.000000012 5 6 -0.000136062 -0.000001045 0.000097401 6 1 0.000059663 -0.000000296 0.000042481 7 1 0.000059750 -0.000000224 -0.000042529 8 1 0.000021041 0.000026402 0.000000754 9 1 0.000021846 -0.000025434 0.000001650 10 1 0.000020459 0.000019065 0.000000054 11 1 0.000018610 -0.000020383 -0.000000067 12 1 0.000021101 0.000026442 -0.000000942 13 1 0.000021829 -0.000025454 -0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146977 RMS 0.000054741 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000000( 14) -0.000147( 27) 2 C -0.000001( 2) 0.000000( 15) 0.000147( 28) 3 C -0.000136( 3) -0.000001( 16) -0.000097( 29) 4 C 0.000030( 4) 0.000002( 17) 0.000000( 30) 5 C -0.000136( 5) -0.000001( 18) 0.000097( 31) 6 H 0.000060( 6) 0.000000( 19) 0.000042( 32) 7 H 0.000060( 7) 0.000000( 20) -0.000043( 33) 8 H 0.000021( 8) 0.000026( 21) 0.000001( 34) 9 H 0.000022( 9) -0.000025( 22) 0.000002( 35) 10 H 0.000020( 10) 0.000019( 23) 0.000000( 36) 11 H 0.000019( 11) -0.000020( 24) 0.000000( 37) 12 H 0.000021( 12) 0.000026( 25) -0.000001( 38) 13 H 0.000022( 13) -0.000025( 26) -0.000002( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000146977 RMS 0.000054741 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326808690 A.U. after 8 cycles Convg = 0.7124D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18188 -10.17785 -10.17704 -10.17498 -10.17398 Alpha occ. eigenvalues -- -0.82805 -0.69978 -0.69817 -0.56721 -0.52212 Alpha occ. eigenvalues -- -0.48828 -0.45955 -0.39106 -0.37142 -0.34074 Alpha occ. eigenvalues -- -0.33921 -0.33829 -0.33491 -0.23199 Alpha virt. eigenvalues -- 0.03565 0.09737 0.11893 0.14948 0.15167 Alpha virt. eigenvalues -- 0.17102 0.17547 0.19357 0.19488 0.20640 Alpha virt. eigenvalues -- 0.25187 0.29996 0.33782 0.42294 0.52435 Alpha virt. eigenvalues -- 0.55289 0.56973 0.59734 0.60388 0.62237 Alpha virt. eigenvalues -- 0.63120 0.65557 0.66993 0.69839 0.73915 Alpha virt. eigenvalues -- 0.74414 0.78827 0.83541 0.84757 0.86892 Alpha virt. eigenvalues -- 0.87638 0.87981 0.91878 0.93450 0.93818 Alpha virt. eigenvalues -- 0.95293 0.96249 1.09497 1.11313 1.31726 Alpha virt. eigenvalues -- 1.42181 1.48106 1.48542 1.56857 1.72025 Alpha virt. eigenvalues -- 1.75863 1.79098 1.86272 1.87518 1.94259 Alpha virt. eigenvalues -- 1.95658 1.97602 2.01680 2.13712 2.14103 Alpha virt. eigenvalues -- 2.16865 2.18435 2.36169 2.37939 2.45363 Alpha virt. eigenvalues -- 2.51302 2.53020 2.54867 2.62214 2.66152 Alpha virt. eigenvalues -- 2.86363 2.94996 4.11395 4.20112 4.22578 Alpha virt. eigenvalues -- 4.49159 4.56596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862010 0.716627 -0.041749 -0.057984 0.377459 0.360883 2 C 0.716627 4.849167 0.379167 -0.057135 -0.041653 -0.044115 3 C -0.041749 0.379167 5.044253 0.369317 -0.089946 0.007641 4 C -0.057984 -0.057135 0.369317 5.031888 0.368427 0.005081 5 C 0.377459 -0.041653 -0.089946 0.368427 5.055751 -0.053439 6 H 0.360883 -0.044115 0.007641 0.005081 -0.053439 0.613378 7 H -0.045057 0.363980 -0.050268 0.004975 0.007621 -0.005468 8 H -0.001216 -0.033896 0.369574 -0.033296 0.004372 -0.000199 9 H -0.001207 -0.033896 0.369588 -0.033297 0.004375 -0.000198 10 H 0.002845 0.002823 -0.031806 0.376335 -0.032529 -0.000137 11 H 0.002841 0.002819 -0.031811 0.376351 -0.032534 -0.000137 12 H -0.034647 -0.001319 0.004386 -0.032856 0.365887 0.000608 13 H -0.034647 -0.001311 0.004390 -0.032857 0.365899 0.000606 7 8 9 10 11 12 1 C -0.045057 -0.001216 -0.001207 0.002845 0.002841 -0.034647 2 C 0.363980 -0.033896 -0.033896 0.002823 0.002819 -0.001319 3 C -0.050268 0.369574 0.369588 -0.031806 -0.031811 0.004386 4 C 0.004975 -0.033296 -0.033297 0.376335 0.376351 -0.032856 5 C 0.007621 0.004372 0.004375 -0.032529 -0.032534 0.365887 6 H -0.005468 -0.000199 -0.000198 -0.000137 -0.000137 0.000608 7 H 0.595391 0.000435 0.000432 -0.000135 -0.000135 -0.000197 8 H 0.000435 0.591812 -0.042051 -0.007835 0.003547 0.000293 9 H 0.000432 -0.042051 0.591802 0.003543 -0.007840 -0.000262 10 H -0.000135 -0.007835 0.003543 0.586414 -0.036692 -0.008110 11 H -0.000135 0.003547 -0.007840 -0.036692 0.586405 0.003681 12 H -0.000197 0.000293 -0.000262 -0.008110 0.003681 0.613317 13 H -0.000196 -0.000262 0.000291 0.003677 -0.008116 -0.045785 13 1 C -0.034647 2 C -0.001311 3 C 0.004390 4 C -0.032857 5 C 0.365899 6 H 0.000606 7 H -0.000196 8 H -0.000262 9 H 0.000291 10 H 0.003677 11 H -0.008116 12 H -0.045785 13 H 0.613317 Mulliken atomic charges: 1 1 C -0.106159 2 C -0.101258 3 C -0.302735 4 C -0.284948 5 C -0.299690 6 H 0.115497 7 H 0.128622 8 H 0.148722 9 H 0.148721 10 H 0.141608 11 H 0.141621 12 H 0.135004 13 H 0.134995 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009338 2 C 0.027365 3 C -0.005292 4 C -0.001719 5 C -0.029691 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.021397 2 C -0.004756 3 C 0.102837 4 C 0.088848 5 C 0.116507 6 H -0.000253 7 H 0.010772 8 H -0.045287 9 H -0.045264 10 H -0.040200 11 H -0.040201 12 H -0.060811 13 H -0.060795 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021650 2 C 0.006016 3 C 0.012286 4 C 0.008447 5 C -0.005099 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2883 Y= -0.1614 Z= 0.0001 Tot= 0.3304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3570 YY= -30.8627 ZZ= -32.0798 XY= -0.0416 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7428 YY= 0.2372 ZZ= -0.9800 XY= -0.0416 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3432 YYY= 2.7611 ZZZ= 0.0007 XYY= -0.4949 XXY= 1.7948 XXZ= -0.0008 XZZ= -0.3039 YZZ= -2.8464 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5629 YYYY= -223.3852 ZZZZ= -53.3697 XXXY= 0.0846 XXXZ= 0.0002 YYYX= -0.4545 YYYZ= -0.0033 ZZZX= -0.0001 ZZZY= 0.0014 XXYY= -74.5756 XXZZ= -45.9821 YYZZ= -48.0718 XXYZ= 0.0004 YYXZ= 0.0001 ZZXY= 0.0536 N-N= 1.703853297922D+02 E-N=-7.922603036905D+02 KE= 1.933494544662D+02 Exact polarizability: 60.028 0.042 49.985 0.000 -0.002 35.837 Approx polarizability: 90.815 0.062 64.263 0.000 -0.003 51.778 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053769 0.000070815 -0.000000021 2 6 -0.000270823 -0.000082035 0.000000603 3 6 -0.000036281 0.000101329 -0.000001338 4 6 -0.000024279 -0.000034021 0.000001577 5 6 -0.000245610 0.000187312 -0.000000961 6 1 -0.000026838 0.000096198 -0.000000279 7 1 0.000043240 -0.000208414 -0.000000229 8 1 0.000133225 0.000094380 -0.000221858 9 1 0.000132549 0.000093550 0.000222807 10 1 -0.000037566 -0.000020023 0.000019840 11 1 -0.000037402 -0.000018176 -0.000021155 12 1 0.000157519 -0.000140100 0.000285272 13 1 0.000158498 -0.000140815 -0.000284259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285272 RMS 0.000130070 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326808690 A.U. after 8 cycles Convg = 0.7125D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18188 -10.17785 -10.17704 -10.17498 -10.17398 Alpha occ. eigenvalues -- -0.82805 -0.69978 -0.69817 -0.56721 -0.52212 Alpha occ. eigenvalues -- -0.48828 -0.45955 -0.39106 -0.37142 -0.34074 Alpha occ. eigenvalues -- -0.33921 -0.33829 -0.33491 -0.23199 Alpha virt. eigenvalues -- 0.03565 0.09737 0.11893 0.14948 0.15167 Alpha virt. eigenvalues -- 0.17102 0.17547 0.19357 0.19488 0.20640 Alpha virt. eigenvalues -- 0.25187 0.29996 0.33782 0.42294 0.52435 Alpha virt. eigenvalues -- 0.55289 0.56973 0.59734 0.60388 0.62237 Alpha virt. eigenvalues -- 0.63120 0.65557 0.66993 0.69839 0.73915 Alpha virt. eigenvalues -- 0.74414 0.78827 0.83541 0.84757 0.86892 Alpha virt. eigenvalues -- 0.87638 0.87981 0.91878 0.93450 0.93818 Alpha virt. eigenvalues -- 0.95293 0.96249 1.09497 1.11313 1.31726 Alpha virt. eigenvalues -- 1.42181 1.48106 1.48542 1.56857 1.72025 Alpha virt. eigenvalues -- 1.75863 1.79098 1.86272 1.87518 1.94259 Alpha virt. eigenvalues -- 1.95658 1.97602 2.01680 2.13712 2.14103 Alpha virt. eigenvalues -- 2.16865 2.18435 2.36169 2.37939 2.45363 Alpha virt. eigenvalues -- 2.51302 2.53020 2.54867 2.62214 2.66152 Alpha virt. eigenvalues -- 2.86363 2.94996 4.11395 4.20112 4.22578 Alpha virt. eigenvalues -- 4.49159 4.56596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849167 0.716627 -0.041653 -0.057135 0.379167 0.363980 2 C 0.716627 4.862010 0.377460 -0.057984 -0.041749 -0.045057 3 C -0.041653 0.377460 5.055751 0.368427 -0.089946 0.007621 4 C -0.057135 -0.057984 0.368427 5.031888 0.369317 0.004975 5 C 0.379167 -0.041749 -0.089946 0.369317 5.044253 -0.050268 6 H 0.363980 -0.045057 0.007621 0.004975 -0.050268 0.595391 7 H -0.044115 0.360883 -0.053439 0.005081 0.007641 -0.005468 8 H -0.001319 -0.034647 0.365887 -0.032856 0.004386 -0.000197 9 H -0.001311 -0.034647 0.365899 -0.032857 0.004390 -0.000196 10 H 0.002823 0.002845 -0.032529 0.376335 -0.031806 -0.000135 11 H 0.002819 0.002841 -0.032534 0.376351 -0.031811 -0.000135 12 H -0.033896 -0.001216 0.004372 -0.033296 0.369574 0.000435 13 H -0.033896 -0.001207 0.004375 -0.033297 0.369588 0.000432 7 8 9 10 11 12 1 C -0.044115 -0.001319 -0.001311 0.002823 0.002819 -0.033896 2 C 0.360883 -0.034647 -0.034647 0.002845 0.002841 -0.001216 3 C -0.053439 0.365887 0.365899 -0.032529 -0.032534 0.004372 4 C 0.005081 -0.032856 -0.032857 0.376335 0.376351 -0.033296 5 C 0.007641 0.004386 0.004390 -0.031806 -0.031811 0.369574 6 H -0.005468 -0.000197 -0.000196 -0.000135 -0.000135 0.000435 7 H 0.613378 0.000608 0.000606 -0.000137 -0.000137 -0.000199 8 H 0.000608 0.613317 -0.045785 -0.008110 0.003681 0.000293 9 H 0.000606 -0.045785 0.613317 0.003677 -0.008116 -0.000262 10 H -0.000137 -0.008110 0.003677 0.586414 -0.036692 -0.007835 11 H -0.000137 0.003681 -0.008116 -0.036692 0.586405 0.003547 12 H -0.000199 0.000293 -0.000262 -0.007835 0.003547 0.591813 13 H -0.000198 -0.000262 0.000291 0.003543 -0.007840 -0.042051 13 1 C -0.033896 2 C -0.001207 3 C 0.004375 4 C -0.033297 5 C 0.369588 6 H 0.000432 7 H -0.000198 8 H -0.000262 9 H 0.000291 10 H 0.003543 11 H -0.007840 12 H -0.042051 13 H 0.591801 Mulliken atomic charges: 1 1 C -0.101258 2 C -0.106159 3 C -0.299690 4 C -0.284948 5 C -0.302735 6 H 0.128622 7 H 0.115497 8 H 0.135004 9 H 0.134995 10 H 0.141608 11 H 0.141621 12 H 0.148722 13 H 0.148721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027365 2 C 0.009338 3 C -0.029691 4 C -0.001719 5 C -0.005292 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.004756 2 C -0.021397 3 C 0.116507 4 C 0.088848 5 C 0.102837 6 H 0.010772 7 H -0.000253 8 H -0.060811 9 H -0.060795 10 H -0.040200 11 H -0.040201 12 H -0.045287 13 H -0.045264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006016 2 C -0.021650 3 C -0.005099 4 C 0.008447 5 C 0.012286 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2883 Y= -0.1614 Z= 0.0001 Tot= 0.3304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3570 YY= -30.8627 ZZ= -32.0798 XY= 0.0416 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7428 YY= 0.2372 ZZ= -0.9800 XY= 0.0416 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3432 YYY= 2.7611 ZZZ= 0.0007 XYY= 0.4949 XXY= 1.7948 XXZ= -0.0008 XZZ= 0.3039 YZZ= -2.8464 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5629 YYYY= -223.3852 ZZZZ= -53.3697 XXXY= -0.0845 XXXZ= -0.0002 YYYX= 0.4545 YYYZ= -0.0033 ZZZX= 0.0001 ZZZY= 0.0014 XXYY= -74.5756 XXZZ= -45.9821 YYZZ= -48.0718 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= -0.0536 N-N= 1.703853297922D+02 E-N=-7.922603036460D+02 KE= 1.933494544685D+02 Exact polarizability: 60.028 -0.042 49.985 0.000 -0.002 35.837 Approx polarizability: 90.815 -0.062 64.263 0.000 -0.003 51.778 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270722 -0.000082200 0.000000382 2 6 -0.000053868 0.000070980 0.000000199 3 6 0.000245441 0.000187302 -0.000001148 4 6 0.000024253 -0.000034020 0.000001577 5 6 0.000036111 0.000101339 -0.000001150 6 1 -0.000043193 -0.000208326 -0.000000300 7 1 0.000026887 0.000096109 -0.000000208 8 1 -0.000157331 -0.000140039 0.000285232 9 1 -0.000158466 -0.000140830 -0.000284239 10 1 0.000037459 -0.000020024 0.000019841 11 1 0.000037535 -0.000018177 -0.000021156 12 1 -0.000133036 0.000094321 -0.000221816 13 1 -0.000132515 0.000093566 0.000222786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285232 RMS 0.000130034 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326910748 A.U. after 7 cycles Convg = 0.9153D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17869 -10.17869 -10.17710 -10.17623 -10.17500 Alpha occ. eigenvalues -- -0.82817 -0.69947 -0.69812 -0.56609 -0.52378 Alpha occ. eigenvalues -- -0.48937 -0.45783 -0.39026 -0.37261 -0.34156 Alpha occ. eigenvalues -- -0.33809 -0.33632 -0.33394 -0.23348 Alpha virt. eigenvalues -- 0.03363 0.09950 0.12189 0.14551 0.15307 Alpha virt. eigenvalues -- 0.17050 0.17325 0.19455 0.19574 0.20683 Alpha virt. eigenvalues -- 0.25513 0.30016 0.33804 0.42162 0.52456 Alpha virt. eigenvalues -- 0.55079 0.57074 0.59701 0.60495 0.62126 Alpha virt. eigenvalues -- 0.63115 0.65772 0.66731 0.69898 0.73974 Alpha virt. eigenvalues -- 0.74510 0.78759 0.83654 0.84666 0.87290 Alpha virt. eigenvalues -- 0.87320 0.88065 0.91491 0.93755 0.93834 Alpha virt. eigenvalues -- 0.95358 0.96444 1.09196 1.11436 1.31547 Alpha virt. eigenvalues -- 1.42219 1.48148 1.48339 1.56901 1.72129 Alpha virt. eigenvalues -- 1.75820 1.79214 1.86222 1.87540 1.94288 Alpha virt. eigenvalues -- 1.95619 1.97664 2.01738 2.13828 2.14103 Alpha virt. eigenvalues -- 2.16902 2.18336 2.36162 2.38044 2.45195 Alpha virt. eigenvalues -- 2.51468 2.53006 2.54892 2.62301 2.66092 Alpha virt. eigenvalues -- 2.86214 2.94895 4.11334 4.20154 4.22510 Alpha virt. eigenvalues -- 4.49079 4.56756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861669 0.716237 -0.042239 -0.057055 0.377271 0.360263 2 C 0.716237 4.861668 0.377271 -0.057055 -0.042239 -0.046245 3 C -0.042239 0.377271 5.049111 0.368676 -0.088964 0.007699 4 C -0.057055 -0.057055 0.368676 5.027655 0.368676 0.005079 5 C 0.377271 -0.042239 -0.088964 0.368676 5.049111 -0.051876 6 H 0.360263 -0.046245 0.007699 0.005079 -0.051876 0.617171 7 H -0.046245 0.360263 -0.051876 0.005079 0.007699 -0.005572 8 H -0.001206 -0.034549 0.368564 -0.032779 0.004390 -0.000200 9 H -0.001197 -0.034549 0.368577 -0.032779 0.004393 -0.000200 10 H 0.002827 0.002827 -0.032174 0.378069 -0.032174 -0.000138 11 H 0.002823 0.002823 -0.032180 0.378083 -0.032180 -0.000138 12 H -0.034549 -0.001205 0.004390 -0.032779 0.368564 0.000503 13 H -0.034549 -0.001197 0.004393 -0.032779 0.368577 0.000501 7 8 9 10 11 12 1 C -0.046245 -0.001206 -0.001197 0.002827 0.002823 -0.034549 2 C 0.360263 -0.034549 -0.034549 0.002827 0.002823 -0.001205 3 C -0.051876 0.368564 0.368577 -0.032174 -0.032180 0.004390 4 C 0.005079 -0.032779 -0.032779 0.378069 0.378083 -0.032779 5 C 0.007699 0.004390 0.004393 -0.032174 -0.032180 0.368564 6 H -0.005572 -0.000200 -0.000200 -0.000138 -0.000138 0.000503 7 H 0.617171 0.000503 0.000501 -0.000138 -0.000138 -0.000200 8 H 0.000503 0.599147 -0.043165 -0.007848 0.003542 0.000276 9 H 0.000501 -0.043165 0.599140 0.003538 -0.007853 -0.000255 10 H -0.000138 -0.007848 0.003538 0.576752 -0.035265 -0.007848 11 H -0.000138 0.003542 -0.007853 -0.035265 0.576752 0.003542 12 H -0.000200 0.000276 -0.000255 -0.007848 0.003542 0.599147 13 H -0.000200 -0.000255 0.000275 0.003538 -0.007853 -0.043165 13 1 C -0.034549 2 C -0.001197 3 C 0.004393 4 C -0.032779 5 C 0.368577 6 H 0.000501 7 H -0.000200 8 H -0.000255 9 H 0.000275 10 H 0.003538 11 H -0.007853 12 H -0.043165 13 H 0.599140 Mulliken atomic charges: 1 1 C -0.104051 2 C -0.104051 3 C -0.301248 4 C -0.286092 5 C -0.301248 6 H 0.113153 7 H 0.113153 8 H 0.143579 9 H 0.143575 10 H 0.148035 11 H 0.148042 12 H 0.143579 13 H 0.143575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009102 2 C 0.009102 3 C -0.014094 4 C 0.009985 5 C -0.014094 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.010735 2 C -0.010735 3 C 0.105817 4 C 0.086483 5 C 0.105817 6 H -0.002584 7 H -0.002584 8 H -0.050699 9 H -0.050680 10 H -0.034358 11 H -0.034364 12 H -0.050699 13 H -0.050679 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013319 2 C -0.013319 3 C 0.004439 4 C 0.017761 5 C 0.004439 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4016 Z= 0.0001 Tot= 0.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3568 YY= -30.9082 ZZ= -32.0354 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7433 YY= 0.1919 ZZ= -0.9352 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4960 ZZZ= 0.0007 XYY= 0.0000 XXY= 1.3751 XXZ= -0.0008 XZZ= 0.0000 YZZ= -3.0404 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.4180 YYYY= -223.8707 ZZZZ= -53.2127 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0034 ZZZX= 0.0000 ZZZY= 0.0014 XXYY= -74.8934 XXZZ= -45.8741 YYZZ= -47.9123 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.703853297922D+02 E-N=-7.922641449704D+02 KE= 1.933497292746D+02 Exact polarizability: 60.070 0.000 50.067 0.000 -0.001 35.748 Approx polarizability: 90.898 0.000 64.358 0.000 -0.003 51.656 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196491 -0.000191516 0.000000273 2 6 -0.000196591 -0.000191352 0.000000494 3 6 0.000039299 0.000087482 -0.000001292 4 6 -0.000000013 -0.000221006 0.000001547 5 6 -0.000039468 0.000087491 -0.000001105 6 1 0.000098557 0.000162264 -0.000000322 7 1 -0.000098509 0.000162176 -0.000000250 8 1 0.000026157 -0.000024272 -0.000034810 9 1 0.000025341 -0.000025131 0.000035793 10 1 -0.000000054 0.000100923 -0.000209288 11 1 0.000000067 0.000102389 0.000207958 12 1 -0.000025970 -0.000024332 -0.000034770 13 1 -0.000025308 -0.000025115 0.000035773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221006 RMS 0.000102237 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326670767 A.U. after 7 cycles Convg = 0.9152D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18073 -10.18023 -10.18020 -10.17273 -10.17185 Alpha occ. eigenvalues -- -0.82795 -0.69977 -0.69852 -0.56831 -0.52048 Alpha occ. eigenvalues -- -0.48722 -0.46117 -0.39187 -0.37014 -0.34041 Alpha occ. eigenvalues -- -0.34037 -0.33986 -0.33589 -0.23047 Alpha virt. eigenvalues -- 0.03767 0.09540 0.11618 0.15027 0.15448 Alpha virt. eigenvalues -- 0.16836 0.17945 0.19268 0.19394 0.20625 Alpha virt. eigenvalues -- 0.24831 0.29977 0.33758 0.42431 0.52408 Alpha virt. eigenvalues -- 0.55484 0.56878 0.59801 0.60279 0.62362 Alpha virt. eigenvalues -- 0.63107 0.65331 0.67250 0.69776 0.73864 Alpha virt. eigenvalues -- 0.74317 0.78895 0.83474 0.84832 0.86496 Alpha virt. eigenvalues -- 0.87855 0.87988 0.92244 0.93427 0.93580 Alpha virt. eigenvalues -- 0.95222 0.96000 1.09797 1.11191 1.31905 Alpha virt. eigenvalues -- 1.42144 1.48065 1.48745 1.56813 1.71919 Alpha virt. eigenvalues -- 1.75906 1.78983 1.86323 1.87494 1.94213 Alpha virt. eigenvalues -- 1.95712 1.97540 2.01622 2.13599 2.14102 Alpha virt. eigenvalues -- 2.16826 2.18536 2.36177 2.37834 2.45533 Alpha virt. eigenvalues -- 2.51133 2.53034 2.54838 2.62132 2.66211 Alpha virt. eigenvalues -- 2.86511 2.95098 4.11451 4.20081 4.22639 Alpha virt. eigenvalues -- 4.49244 4.56433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849550 0.717295 -0.041168 -0.058058 0.379177 0.364495 2 C 0.717295 4.849549 0.379177 -0.058058 -0.041168 -0.042996 3 C -0.041168 0.379177 5.050765 0.369160 -0.090966 0.007567 4 C -0.058058 -0.058058 0.369160 5.036213 0.369160 0.004972 5 C 0.379177 -0.041168 -0.090966 0.369160 5.050765 -0.051777 6 H 0.364495 -0.042996 0.007567 0.004972 -0.051777 0.591770 7 H -0.042996 0.364495 -0.051777 0.004972 0.007567 -0.005367 8 H -0.001330 -0.033982 0.367003 -0.033392 0.004368 -0.000195 9 H -0.001322 -0.033982 0.367016 -0.033393 0.004372 -0.000195 10 H 0.002839 0.002839 -0.032155 0.374482 -0.032155 -0.000134 11 H 0.002836 0.002836 -0.032159 0.374499 -0.032159 -0.000134 12 H -0.033982 -0.001330 0.004368 -0.033392 0.367003 0.000536 13 H -0.033982 -0.001322 0.004372 -0.033393 0.367016 0.000534 7 8 9 10 11 12 1 C -0.042996 -0.001330 -0.001322 0.002839 0.002836 -0.033982 2 C 0.364495 -0.033982 -0.033982 0.002839 0.002836 -0.001330 3 C -0.051777 0.367003 0.367016 -0.032155 -0.032159 0.004368 4 C 0.004972 -0.033392 -0.033393 0.374482 0.374499 -0.033392 5 C 0.007567 0.004368 0.004372 -0.032155 -0.032159 0.367003 6 H -0.005367 -0.000195 -0.000195 -0.000134 -0.000134 0.000536 7 H 0.591770 0.000536 0.000534 -0.000134 -0.000134 -0.000195 8 H 0.000536 0.605805 -0.044641 -0.008094 0.003686 0.000310 9 H 0.000534 -0.044641 0.605801 0.003682 -0.008099 -0.000269 10 H -0.000134 -0.008094 0.003682 0.596255 -0.038144 -0.008094 11 H -0.000134 0.003686 -0.008099 -0.038144 0.596237 0.003686 12 H -0.000195 0.000310 -0.000269 -0.008094 0.003686 0.605805 13 H -0.000195 -0.000269 0.000309 0.003682 -0.008099 -0.044641 13 1 C -0.033982 2 C -0.001322 3 C 0.004372 4 C -0.033393 5 C 0.367016 6 H 0.000534 7 H -0.000195 8 H -0.000269 9 H 0.000309 10 H 0.003682 11 H -0.008099 12 H -0.044641 13 H 0.605800 Mulliken atomic charges: 1 1 C -0.103354 2 C -0.103354 3 C -0.301204 4 C -0.283774 5 C -0.301204 6 H 0.130924 7 H 0.130924 8 H 0.140194 9 H 0.140188 10 H 0.135129 11 H 0.135149 12 H 0.140194 13 H 0.140188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027570 2 C 0.027571 3 C -0.020823 4 C -0.013496 5 C -0.020823 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.015361 2 C -0.015361 3 C 0.113445 4 C 0.091273 5 C 0.113444 6 H 0.013046 7 H 0.013046 8 H -0.055343 9 H -0.055324 10 H -0.046101 11 H -0.046097 12 H -0.055343 13 H -0.055324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002315 2 C -0.002315 3 C 0.002777 4 C -0.000925 5 C 0.002777 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0786 Z= 0.0001 Tot= 0.0786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3548 YY= -30.8199 ZZ= -32.1238 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7447 YY= 0.2796 ZZ= -1.0243 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0247 ZZZ= 0.0007 XYY= 0.0000 XXY= 2.2125 XXZ= -0.0008 XZZ= 0.0000 YZZ= -2.6519 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.6845 YYYY= -222.9271 ZZZZ= -53.5251 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0033 ZZZX= 0.0000 ZZZY= 0.0013 XXYY= -74.2598 XXZZ= -46.0843 YYZZ= -48.2346 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.703853297922D+02 E-N=-7.922564584562D+02 KE= 1.933492179590D+02 Exact polarizability: 59.987 0.000 49.908 0.000 -0.002 35.926 Approx polarizability: 90.739 0.000 64.179 0.000 -0.003 51.897 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093740 0.000184312 0.000000089 2 6 -0.000093845 0.000184475 0.000000309 3 6 0.000149618 0.000187618 -0.000001193 4 6 -0.000000014 0.000167502 0.000001590 5 6 -0.000149786 0.000187623 -0.000001006 6 1 -0.000172711 -0.000254749 -0.000000260 7 1 0.000172760 -0.000254841 -0.000000188 8 1 -0.000029030 -0.000021183 0.000090694 9 1 -0.000030009 -0.000021944 -0.000089730 10 1 -0.000000053 -0.000158946 0.000255470 11 1 0.000000066 -0.000156696 -0.000256760 12 1 0.000029220 -0.000021243 0.000090736 13 1 0.000030043 -0.000021928 -0.000089752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256760 RMS 0.000127835 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326765438 A.U. after 7 cycles Convg = 0.5359D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17946 -10.17946 -10.17784 -10.17491 -10.17404 Alpha occ. eigenvalues -- -0.82803 -0.69962 -0.69831 -0.56721 -0.52212 Alpha occ. eigenvalues -- -0.48827 -0.45947 -0.39107 -0.37139 -0.34054 Alpha occ. eigenvalues -- -0.33941 -0.33820 -0.33509 -0.23199 Alpha virt. eigenvalues -- 0.03565 0.09738 0.11929 0.14996 0.15151 Alpha virt. eigenvalues -- 0.17075 0.17517 0.19377 0.19472 0.20638 Alpha virt. eigenvalues -- 0.25177 0.29997 0.33780 0.42295 0.52436 Alpha virt. eigenvalues -- 0.55288 0.56980 0.59743 0.60390 0.62243 Alpha virt. eigenvalues -- 0.63110 0.65549 0.66990 0.69837 0.73917 Alpha virt. eigenvalues -- 0.74413 0.78827 0.83564 0.84755 0.86892 Alpha virt. eigenvalues -- 0.87645 0.87956 0.91872 0.93637 0.93672 Alpha virt. eigenvalues -- 0.95273 0.96229 1.09497 1.11313 1.31726 Alpha virt. eigenvalues -- 1.42182 1.48106 1.48543 1.56857 1.72023 Alpha virt. eigenvalues -- 1.75865 1.79099 1.86273 1.87517 1.94259 Alpha virt. eigenvalues -- 1.95658 1.97603 2.01681 2.13713 2.14102 Alpha virt. eigenvalues -- 2.16864 2.18436 2.36169 2.37939 2.45363 Alpha virt. eigenvalues -- 2.51301 2.53021 2.54865 2.62216 2.66151 Alpha virt. eigenvalues -- 2.86362 2.94995 4.11397 4.20114 4.22576 Alpha virt. eigenvalues -- 4.49161 4.56594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855453 0.716748 -0.041709 -0.057565 0.378340 0.362481 2 C 0.716748 4.855453 0.378340 -0.057565 -0.041710 -0.044593 3 C -0.041709 0.378340 5.049818 0.369001 -0.089961 0.007631 4 C -0.057565 -0.057565 0.369001 5.031777 0.369001 0.005026 5 C 0.378340 -0.041710 -0.089961 0.369001 5.049818 -0.051829 6 H 0.362481 -0.044593 0.007631 0.005026 -0.051829 0.604292 7 H -0.044593 0.362481 -0.051829 0.005026 0.007631 -0.005467 8 H -0.001280 -0.035066 0.365896 -0.033754 0.004517 -0.000200 9 H -0.001245 -0.033483 0.369587 -0.032422 0.004246 -0.000195 10 H 0.002905 0.002905 -0.032764 0.374515 -0.032764 -0.000139 11 H 0.002759 0.002759 -0.031582 0.378054 -0.031582 -0.000134 12 H -0.035066 -0.001280 0.004517 -0.033754 0.365896 0.000547 13 H -0.033483 -0.001245 0.004246 -0.032422 0.369587 0.000489 7 8 9 10 11 12 1 C -0.044593 -0.001280 -0.001245 0.002905 0.002759 -0.035066 2 C 0.362481 -0.035066 -0.033483 0.002905 0.002759 -0.001280 3 C -0.051829 0.365896 0.369587 -0.032764 -0.031582 0.004517 4 C 0.005026 -0.033754 -0.032422 0.374515 0.378054 -0.033754 5 C 0.007631 0.004517 0.004246 -0.032764 -0.031582 0.365896 6 H -0.005467 -0.000200 -0.000195 -0.000139 -0.000134 0.000547 7 H 0.604292 0.000547 0.000489 -0.000139 -0.000134 -0.000200 8 H 0.000547 0.613321 -0.043890 -0.008187 0.003615 0.000297 9 H 0.000489 -0.043890 0.591776 0.003608 -0.007765 -0.000262 10 H -0.000139 -0.008187 0.003608 0.596888 -0.036686 -0.008187 11 H -0.000134 0.003615 -0.007765 -0.036686 0.576100 0.003615 12 H -0.000200 0.000297 -0.000262 -0.008187 0.003615 0.613321 13 H -0.000195 -0.000262 0.000287 0.003608 -0.007765 -0.043890 13 1 C -0.033483 2 C -0.001245 3 C 0.004246 4 C -0.032422 5 C 0.369587 6 H 0.000489 7 H -0.000195 8 H -0.000262 9 H 0.000287 10 H 0.003608 11 H -0.007765 12 H -0.043890 13 H 0.591776 Mulliken atomic charges: 1 1 C -0.103746 2 C -0.103745 3 C -0.301192 4 C -0.284918 5 C -0.301192 6 H 0.122090 7 H 0.122090 8 H 0.134446 9 H 0.149269 10 H 0.134436 11 H 0.148747 12 H 0.134446 13 H 0.149269 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018344 2 C 0.018345 3 C -0.017477 4 C -0.001735 5 C -0.017477 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013092 2 C -0.013092 3 C 0.109674 4 C 0.088877 5 C 0.109674 6 H 0.005277 7 H 0.005277 8 H -0.058940 9 H -0.047134 10 H -0.045460 11 H -0.034986 12 H -0.058940 13 H -0.047134 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007815 2 C -0.007815 3 C 0.003600 4 C 0.008431 5 C 0.003600 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1611 Z= -0.1720 Tot= 0.2357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3561 YY= -30.8626 ZZ= -32.0801 XY= 0.0000 XZ= 0.0000 YZ= 0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7435 YY= 0.2370 ZZ= -0.9805 XY= 0.0000 XZ= 0.0000 YZ= 0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.7640 ZZZ= -0.3505 XYY= 0.0000 XXY= 1.7957 XXZ= -0.4204 XZZ= 0.0000 YZZ= -2.8457 YYZ= -0.2953 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5552 YYYY= -223.3845 ZZZZ= -53.3711 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3618 ZZZX= 0.0000 ZZZY= 0.2439 XXYY= -74.5727 XXZZ= -45.9818 YYZZ= -48.0729 XXYZ= 0.1742 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.703853297922D+02 E-N=-7.922603120543D+02 KE= 1.933494477131D+02 Exact polarizability: 60.027 0.000 49.983 0.000 -0.091 35.837 Approx polarizability: 90.814 0.000 64.259 0.000 -0.108 51.777 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147857 0.000001297 0.000370650 2 6 -0.000147967 0.000001459 0.000370870 3 6 0.000103185 0.000137907 -0.000431889 4 6 -0.000000015 -0.000025439 -0.000283594 5 6 -0.000103351 0.000137906 -0.000431702 6 1 -0.000042097 -0.000059330 -0.000246771 7 1 0.000042150 -0.000059423 -0.000246699 8 1 -0.000179541 -0.000063162 0.000191227 9 1 0.000170199 0.000018665 0.000123261 10 1 -0.000000053 -0.000185161 0.000161987 11 1 0.000000068 0.000139821 0.000108153 12 1 0.000179730 -0.000063223 0.000191270 13 1 -0.000170164 0.000018682 0.000123238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431889 RMS 0.000181929 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 170.3853297922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.3853297922 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -195.326765558 A.U. after 7 cycles Convg = 0.5125D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 91 NOA= 19 NOB= 19 NVA= 72 NVB= 72 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 48.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17946 -10.17946 -10.17784 -10.17491 -10.17404 Alpha occ. eigenvalues -- -0.82803 -0.69962 -0.69831 -0.56721 -0.52212 Alpha occ. eigenvalues -- -0.48827 -0.45947 -0.39107 -0.37139 -0.34054 Alpha occ. eigenvalues -- -0.33941 -0.33820 -0.33509 -0.23199 Alpha virt. eigenvalues -- 0.03565 0.09738 0.11929 0.14996 0.15152 Alpha virt. eigenvalues -- 0.17075 0.17517 0.19378 0.19472 0.20638 Alpha virt. eigenvalues -- 0.25177 0.29997 0.33780 0.42295 0.52436 Alpha virt. eigenvalues -- 0.55288 0.56980 0.59743 0.60390 0.62243 Alpha virt. eigenvalues -- 0.63110 0.65549 0.66991 0.69837 0.73917 Alpha virt. eigenvalues -- 0.74414 0.78828 0.83563 0.84755 0.86892 Alpha virt. eigenvalues -- 0.87645 0.87956 0.91872 0.93637 0.93672 Alpha virt. eigenvalues -- 0.95274 0.96228 1.09497 1.11313 1.31726 Alpha virt. eigenvalues -- 1.42182 1.48106 1.48543 1.56857 1.72023 Alpha virt. eigenvalues -- 1.75865 1.79099 1.86273 1.87517 1.94259 Alpha virt. eigenvalues -- 1.95658 1.97603 2.01681 2.13713 2.14102 Alpha virt. eigenvalues -- 2.16864 2.18436 2.36169 2.37939 2.45363 Alpha virt. eigenvalues -- 2.51301 2.53021 2.54865 2.62216 2.66151 Alpha virt. eigenvalues -- 2.86362 2.94995 4.11397 4.20114 4.22576 Alpha virt. eigenvalues -- 4.49161 4.56594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855457 0.716748 -0.041710 -0.057565 0.378340 0.362480 2 C 0.716748 4.855457 0.378340 -0.057565 -0.041710 -0.044593 3 C -0.041710 0.378340 5.049815 0.369001 -0.089959 0.007631 4 C -0.057565 -0.057565 0.369001 5.031779 0.369001 0.005026 5 C 0.378340 -0.041710 -0.089959 0.369001 5.049815 -0.051829 6 H 0.362480 -0.044593 0.007631 0.005026 -0.051829 0.604294 7 H -0.044593 0.362480 -0.051829 0.005026 0.007631 -0.005467 8 H -0.001254 -0.033482 0.369575 -0.032422 0.004243 -0.000195 9 H -0.001272 -0.035066 0.365910 -0.033755 0.004521 -0.000200 10 H 0.002763 0.002763 -0.031577 0.378037 -0.031578 -0.000134 11 H 0.002901 0.002901 -0.032769 0.374529 -0.032769 -0.000139 12 H -0.033482 -0.001254 0.004243 -0.032422 0.369575 0.000492 13 H -0.035066 -0.001272 0.004521 -0.033755 0.365911 0.000545 7 8 9 10 11 12 1 C -0.044593 -0.001254 -0.001272 0.002763 0.002901 -0.033482 2 C 0.362480 -0.033482 -0.035066 0.002763 0.002901 -0.001254 3 C -0.051829 0.369575 0.365910 -0.031577 -0.032769 0.004243 4 C 0.005026 -0.032422 -0.033755 0.378037 0.374529 -0.032422 5 C 0.007631 0.004243 0.004521 -0.031578 -0.032769 0.369575 6 H -0.005467 -0.000195 -0.000200 -0.000134 -0.000139 0.000492 7 H 0.604294 0.000492 0.000545 -0.000134 -0.000139 -0.000195 8 H 0.000492 0.591776 -0.043889 -0.007760 0.003612 0.000289 9 H 0.000545 -0.043889 0.613310 0.003611 -0.008192 -0.000262 10 H -0.000134 -0.007760 0.003611 0.576116 -0.036687 -0.007760 11 H -0.000139 0.003612 -0.008192 -0.036687 0.596887 0.003612 12 H -0.000195 0.000289 -0.000262 -0.007760 0.003612 0.591776 13 H -0.000200 -0.000262 0.000295 0.003611 -0.008192 -0.043889 13 1 C -0.035066 2 C -0.001272 3 C 0.004521 4 C -0.033755 5 C 0.365911 6 H 0.000545 7 H -0.000200 8 H -0.000262 9 H 0.000295 10 H 0.003611 11 H -0.008192 12 H -0.043889 13 H 0.613309 Mulliken atomic charges: 1 1 C -0.103747 2 C -0.103747 3 C -0.301192 4 C -0.284917 5 C -0.301192 6 H 0.122089 7 H 0.122089 8 H 0.149278 9 H 0.134444 10 H 0.148729 11 H 0.134445 12 H 0.149278 13 H 0.134444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018341 2 C 0.018341 3 C -0.017469 4 C -0.001744 5 C -0.017469 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013092 2 C -0.013092 3 C 0.109671 4 C 0.088880 5 C 0.109670 6 H 0.005276 7 H 0.005276 8 H -0.047149 9 H -0.058917 10 H -0.034990 11 H -0.045466 12 H -0.047150 13 H -0.058916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007816 2 C -0.007816 3 C 0.003604 4 C 0.008424 5 C 0.003604 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 379.0657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1611 Z= 0.1722 Tot= 0.2358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3561 YY= -30.8627 ZZ= -32.0800 XY= 0.0000 XZ= 0.0000 YZ= -0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7435 YY= 0.2369 ZZ= -0.9804 XY= 0.0000 XZ= 0.0000 YZ= -0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.7638 ZZZ= 0.3518 XYY= 0.0000 XXY= 1.7957 XXZ= 0.4189 XZZ= 0.0000 YZZ= -2.8456 YYZ= 0.2949 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.5559 YYYY= -223.3843 ZZZZ= -53.3708 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3684 ZZZX= 0.0000 ZZZY= -0.2412 XXYY= -74.5728 XXZZ= -45.9813 YYZZ= -48.0732 XXYZ= -0.1734 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.703853297922D+02 E-N=-7.922603153568D+02 KE= 1.933494477662D+02 Exact polarizability: 60.027 0.000 49.983 0.000 0.088 35.837 Approx polarizability: 90.814 0.000 64.259 0.000 0.102 51.777 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147869 0.000001222 -0.000370289 2 6 -0.000147971 0.000001385 -0.000370068 3 6 0.000103240 0.000137990 0.000429387 4 6 -0.000000013 -0.000025679 0.000286769 5 6 -0.000103409 0.000137996 0.000429573 6 1 -0.000042079 -0.000059247 0.000246189 7 1 0.000042128 -0.000059337 0.000246261 8 1 0.000171075 0.000019466 -0.000122568 9 1 -0.000180455 -0.000063979 -0.000189956 10 1 -0.000000054 0.000138016 -0.000109127 11 1 0.000000066 -0.000183278 -0.000163668 12 1 -0.000170886 0.000019407 -0.000122527 13 1 0.000180489 -0.000063963 -0.000189977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429573 RMS 0.000181658 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.8260414659D-05 Isotropic polarizability= 48.62 Bohr**3. 1 2 3 1 0.600266D+02 2 -0.240544D-04 0.499837D+02 3 0.251735D-04 -0.150862D-02 0.358361D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.5059770951D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 3.3437596197D-04 Max difference in off-diagonal hyperpolarizabilities= 4.4637210620D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.781800D-04 K= 2 block: 1 2 1 0.221327D+02 2 -0.690908D-05 0.418867D+02 K= 3 block: 1 2 3 1 -0.188068D-01 2 -0.484874D-05 0.140375D-01 3 -0.102068D-03 -0.471078D+02 0.229425D-01 Full mass-weighted force constant matrix: Low frequencies --- -102.8916 -0.0007 -0.0006 -0.0005 2.7646 6.8758 Low frequencies --- 23.2921 375.2993 678.9683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6898436 0.2545140 2.7607264 Diagonal vibrational hyperpolarizability: 0.0000224 -3.0915399 0.0103535 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -102.8704 375.2965 678.9683 Red. masses -- 1.5717 2.0319 1.0700 Frc consts -- 0.0098 0.1686 0.2906 IR Inten -- 0.1028 0.0000 33.4297 Raman Activ -- 0.4879 3.6531 8.6463 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.21 0.00 0.00 0.04 2 6 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 0.04 3 6 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.03 6 1 0.00 0.00 0.13 0.00 0.00 0.38 0.00 0.00 -0.53 7 1 0.00 0.00 0.13 0.00 0.00 -0.38 0.00 0.00 -0.53 8 1 -0.21 -0.05 -0.28 0.22 0.20 0.25 -0.21 -0.11 -0.14 9 1 0.21 0.05 -0.28 -0.22 -0.20 0.25 0.21 0.11 -0.14 10 1 0.00 0.29 0.34 0.04 0.00 0.00 0.00 -0.19 -0.13 11 1 0.00 -0.29 0.34 -0.04 0.00 0.00 0.00 0.20 -0.13 12 1 0.21 -0.05 -0.28 0.22 -0.20 -0.25 0.21 -0.11 -0.14 13 1 -0.21 0.05 -0.28 -0.22 0.20 -0.25 -0.21 0.11 -0.14 4 5 6 A A A Frequencies -- 701.6130 788.0603 794.2177 Red. masses -- 5.1998 6.3133 1.1515 Frc consts -- 1.5081 2.3101 0.4280 IR Inten -- 0.0303 0.3810 3.5093 Raman Activ -- 2.6691 1.5321 4.2957 Depolar (P) -- 0.6091 0.7500 0.7500 Depolar (U) -- 0.7571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.21 0.00 0.26 0.30 0.00 0.00 0.00 -0.05 2 6 0.01 0.21 0.00 0.26 -0.30 0.00 0.00 0.00 -0.05 3 6 0.31 -0.02 0.00 -0.11 -0.20 0.00 0.00 0.00 0.01 4 6 0.00 -0.33 0.00 -0.24 0.00 0.00 0.00 0.00 0.09 5 6 -0.31 -0.02 0.00 -0.11 0.20 0.00 0.00 0.00 0.01 6 1 0.27 0.01 -0.01 0.04 0.45 0.00 0.00 0.00 0.35 7 1 -0.27 0.01 -0.01 0.04 -0.45 0.00 0.00 0.00 0.35 8 1 0.27 0.02 -0.02 -0.16 0.02 0.01 -0.21 0.14 -0.11 9 1 0.27 0.02 0.02 -0.16 0.02 -0.01 0.21 -0.14 -0.11 10 1 0.00 -0.31 0.02 -0.08 0.00 0.00 0.00 -0.41 -0.22 11 1 0.00 -0.31 -0.02 -0.08 0.00 0.00 0.00 0.41 -0.22 12 1 -0.27 0.02 -0.02 -0.16 -0.02 -0.01 0.21 0.14 -0.11 13 1 -0.27 0.02 0.02 -0.16 -0.02 0.01 -0.21 -0.14 -0.11 7 8 9 A A A Frequencies -- 899.2893 918.1975 918.5993 Red. masses -- 3.6190 2.1433 1.2716 Frc consts -- 1.7244 1.0646 0.6322 IR Inten -- 0.0632 8.6919 0.0413 Raman Activ -- 12.4471 0.3430 1.0615 Depolar (P) -- 0.0720 0.7500 0.7500 Depolar (U) -- 0.1343 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 0.10 0.00 0.00 0.01 0.03 2 6 0.00 -0.09 0.00 -0.06 -0.10 0.00 0.00 -0.01 -0.03 3 6 0.22 -0.06 0.00 0.16 0.09 -0.01 0.01 0.00 0.11 4 6 0.00 0.34 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 5 6 -0.22 -0.06 0.00 0.16 -0.09 0.01 0.01 0.00 -0.11 6 1 0.13 -0.19 0.00 -0.38 0.32 -0.02 -0.02 0.02 0.26 7 1 -0.13 -0.19 0.00 -0.38 -0.32 0.02 -0.02 -0.02 -0.26 8 1 0.26 -0.21 0.00 0.14 0.20 0.00 -0.36 0.00 -0.17 9 1 0.26 -0.21 0.00 0.07 0.19 0.03 0.37 0.03 -0.17 10 1 0.00 0.33 -0.02 -0.34 0.00 0.00 0.30 0.00 0.00 11 1 0.00 0.33 0.02 -0.28 0.00 0.00 -0.33 0.00 0.00 12 1 -0.26 -0.21 0.00 0.14 -0.20 0.00 -0.36 0.00 0.17 13 1 -0.26 -0.21 0.00 0.07 -0.19 -0.03 0.37 -0.03 0.17 10 11 12 A A A Frequencies -- 978.1655 985.9855 1050.5195 Red. masses -- 1.2847 2.6305 2.3821 Frc consts -- 0.7242 1.5067 1.5489 IR Inten -- 0.0000 0.4610 1.3538 Raman Activ -- 0.2798 4.6369 4.7442 Depolar (P) -- 0.7500 0.3045 0.7500 Depolar (U) -- 0.8571 0.4669 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.05 0.18 0.00 0.01 0.10 0.00 2 6 0.00 0.00 0.11 -0.05 0.18 0.00 0.01 -0.10 0.00 3 6 0.00 0.00 -0.02 -0.09 -0.17 0.00 -0.11 0.12 0.00 4 6 0.00 0.00 0.00 0.00 0.07 0.00 0.23 0.00 0.00 5 6 0.00 0.00 0.02 0.09 -0.17 0.00 -0.11 -0.12 0.00 6 1 0.00 0.00 0.67 0.04 0.21 0.00 -0.15 0.20 0.00 7 1 0.00 0.00 -0.67 -0.04 0.21 0.00 -0.15 -0.20 0.00 8 1 0.10 -0.08 0.04 -0.01 -0.44 0.00 -0.15 0.32 0.01 9 1 -0.10 0.08 0.04 -0.01 -0.44 0.00 -0.15 0.32 -0.01 10 1 -0.08 0.00 0.00 0.00 0.05 -0.02 0.36 0.00 0.00 11 1 0.08 0.00 0.00 0.00 0.05 0.02 0.36 0.00 0.00 12 1 0.10 0.08 -0.04 0.01 -0.44 0.00 -0.15 -0.32 -0.01 13 1 -0.10 -0.08 -0.04 0.01 -0.44 0.00 -0.15 -0.32 0.01 13 14 15 A A A Frequencies -- 1077.5679 1140.9903 1170.2347 Red. masses -- 1.7656 1.0803 1.1617 Frc consts -- 1.2079 0.8287 0.9373 IR Inten -- 5.1199 0.0059 0.0000 Raman Activ -- 0.1797 23.2717 0.2304 Depolar (P) -- 0.7500 0.5873 0.7500 Depolar (U) -- 0.8571 0.7400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.04 0.02 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.08 -0.04 0.02 0.00 0.00 0.00 0.06 3 6 0.00 0.00 -0.14 -0.04 -0.01 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.13 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.14 0.04 -0.01 0.00 0.00 0.00 0.05 6 1 0.00 0.00 -0.25 0.59 -0.36 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.25 -0.59 -0.36 0.00 0.00 0.00 0.00 8 1 0.26 0.27 0.11 -0.07 0.09 0.00 -0.02 0.45 0.02 9 1 -0.26 -0.27 0.11 -0.07 0.09 0.00 0.02 -0.45 0.02 10 1 0.00 -0.31 -0.10 0.00 0.01 -0.01 0.30 0.00 0.00 11 1 0.00 0.31 -0.10 0.00 0.01 0.01 -0.30 0.00 0.00 12 1 -0.26 0.27 0.11 0.07 0.09 0.00 -0.02 -0.45 -0.02 13 1 0.26 -0.27 0.11 0.07 0.09 0.00 0.02 0.45 -0.02 16 17 18 A A A Frequencies -- 1237.5964 1286.6377 1292.6771 Red. masses -- 1.1856 1.0747 1.4693 Frc consts -- 1.0699 1.0482 1.4466 IR Inten -- 1.0108 0.0001 0.8526 Raman Activ -- 13.7307 9.5050 11.4092 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.07 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.07 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.05 -0.08 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.05 0.08 0.00 6 1 0.00 0.00 0.09 0.00 0.00 -0.03 -0.13 0.01 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.03 -0.13 -0.01 0.00 8 1 0.18 -0.44 0.01 0.16 -0.22 0.02 -0.07 0.33 -0.01 9 1 -0.18 0.44 0.01 -0.16 0.22 0.02 -0.07 0.32 0.01 10 1 0.00 -0.20 -0.04 0.60 0.00 0.00 0.49 0.00 0.00 11 1 0.00 0.20 -0.04 -0.58 0.00 0.00 0.50 0.00 0.00 12 1 -0.18 -0.44 0.01 0.16 0.22 -0.02 -0.07 -0.33 0.01 13 1 0.18 0.44 0.01 -0.16 -0.22 -0.02 -0.07 -0.32 -0.01 19 20 21 A A A Frequencies -- 1326.2497 1350.7273 1400.2564 Red. masses -- 1.3331 1.6630 1.6723 Frc consts -- 1.3815 1.7877 1.9319 IR Inten -- 1.2670 0.0069 0.5664 Raman Activ -- 0.4145 3.1261 0.5417 Depolar (P) -- 0.7500 0.1232 0.7500 Depolar (U) -- 0.8571 0.2194 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.03 -0.04 0.00 0.07 -0.12 0.00 2 6 0.05 0.03 0.00 -0.03 -0.04 0.00 0.07 0.12 0.00 3 6 -0.02 0.09 0.00 -0.02 0.16 0.00 -0.04 -0.06 0.00 4 6 -0.09 0.00 0.00 0.00 -0.07 0.00 0.10 0.00 0.00 5 6 -0.02 -0.09 0.00 0.02 0.16 0.00 -0.04 0.06 0.00 6 1 -0.29 0.21 0.00 0.12 -0.10 0.00 -0.50 0.27 0.00 7 1 -0.29 -0.21 0.00 -0.12 -0.10 0.00 -0.50 -0.27 0.00 8 1 0.09 -0.31 0.00 0.12 -0.46 -0.02 -0.07 0.04 0.00 9 1 0.09 -0.31 0.00 0.12 -0.46 0.02 -0.07 0.04 0.00 10 1 0.38 0.00 0.00 0.00 -0.05 0.02 -0.36 0.00 0.00 11 1 0.38 0.00 0.00 0.00 -0.05 -0.02 -0.36 0.00 0.00 12 1 0.09 0.31 0.00 -0.12 -0.46 -0.02 -0.07 -0.04 0.00 13 1 0.09 0.31 0.00 -0.12 -0.46 0.02 -0.07 -0.04 0.00 22 23 24 A A A Frequencies -- 1512.7776 1522.2485 1543.8882 Red. masses -- 1.0840 1.0843 1.0991 Frc consts -- 1.4616 1.4803 1.5435 IR Inten -- 0.0003 0.2295 0.8158 Raman Activ -- 31.6835 11.6714 22.3239 Depolar (P) -- 0.6293 0.7500 0.4852 Depolar (U) -- 0.7725 0.8571 0.6534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 0.00 0.00 0.06 0.02 0.00 -0.04 -0.01 0.00 4 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 5 6 0.04 0.00 0.00 0.06 -0.02 0.00 0.04 -0.01 0.00 6 1 0.01 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 7 1 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 0.28 0.06 0.23 -0.37 -0.10 -0.31 0.25 0.05 0.21 9 1 0.28 0.06 -0.23 -0.37 -0.10 0.31 0.25 0.05 -0.21 10 1 0.00 -0.37 -0.29 0.01 0.00 0.00 0.00 0.41 0.33 11 1 0.00 -0.37 0.29 0.01 0.00 0.00 0.00 0.41 -0.33 12 1 -0.28 0.06 0.23 -0.37 0.10 0.31 -0.25 0.05 0.21 13 1 -0.28 0.06 -0.23 -0.37 0.10 -0.31 -0.25 0.05 -0.21 25 26 27 A A A Frequencies -- 1711.7668 3027.0631 3027.7554 Red. masses -- 5.8589 1.0591 1.0597 Frc consts -- 10.1148 5.7177 5.7239 IR Inten -- 1.9728 99.4997 1.9201 Raman Activ -- 14.6163 28.6719 223.8911 Depolar (P) -- 0.0942 0.7500 0.1202 Depolar (U) -- 0.1722 0.8571 0.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.46 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.04 0.00 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 6 1 -0.09 0.41 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.09 0.41 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 8 1 0.09 0.19 0.07 0.27 0.08 -0.41 -0.27 -0.07 0.40 9 1 0.09 0.19 -0.07 0.27 0.08 0.41 -0.27 -0.07 -0.40 10 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.07 -0.10 11 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.07 0.10 12 1 -0.09 0.19 0.07 0.27 -0.08 0.41 0.27 -0.07 0.40 13 1 -0.09 0.19 -0.07 0.27 -0.08 -0.41 0.27 -0.07 -0.40 28 29 30 A A A Frequencies -- 3046.5643 3048.5260 3078.1720 Red. masses -- 1.1053 1.1037 1.0610 Frc consts -- 6.0446 6.0432 5.9234 IR Inten -- 46.7025 0.0002 43.9793 Raman Activ -- 2.4479 186.8313 115.4184 Depolar (P) -- 0.7499 0.7500 0.0558 Depolar (U) -- 0.8571 0.8571 0.1058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.07 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.07 0.00 5 6 0.00 0.00 0.06 0.00 0.00 -0.07 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.28 0.08 -0.38 0.29 0.08 -0.39 -0.05 -0.01 0.07 9 1 -0.28 -0.08 -0.38 -0.29 -0.08 -0.40 -0.05 -0.01 -0.07 10 1 0.00 -0.10 0.13 0.00 0.00 0.00 0.00 -0.40 0.57 11 1 0.00 0.10 0.13 0.00 0.00 0.00 0.00 -0.40 -0.57 12 1 -0.28 0.08 -0.38 0.29 -0.08 0.39 0.05 -0.01 0.07 13 1 0.28 -0.08 -0.38 -0.29 0.08 0.40 0.05 -0.01 -0.07 31 32 33 A A A Frequencies -- 3115.3620 3184.9096 3209.6161 Red. masses -- 1.1063 1.0846 1.1031 Frc consts -- 6.3263 6.4822 6.6955 IR Inten -- 45.4938 9.7186 30.5936 Raman Activ -- 72.6318 82.5648 163.5481 Depolar (P) -- 0.7500 0.7500 0.1285 Depolar (U) -- 0.8571 0.8571 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.40 0.58 0.00 0.41 0.57 0.00 7 1 0.00 0.00 0.00 0.40 -0.58 0.00 -0.41 0.57 0.00 8 1 0.07 0.02 -0.09 0.01 0.00 -0.01 -0.01 -0.01 0.01 9 1 -0.07 -0.02 -0.09 0.01 0.00 0.01 -0.01 -0.01 -0.01 10 1 0.00 0.41 -0.55 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.00 -0.41 -0.55 0.00 0.00 0.00 0.00 -0.01 -0.01 12 1 -0.07 0.02 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 13 1 0.07 -0.02 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 68.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 248.51149 252.15743 467.44261 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34853 0.34349 0.18529 Rotational constants (GHZ): 7.26220 7.15720 3.86088 1 imaginary frequencies ignored. Zero-point vibrational energy 307443.3 (Joules/Mol) 73.48070 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 539.97 976.88 1009.46 1133.84 1142.70 (Kelvin) 1293.88 1321.08 1321.66 1407.36 1418.61 1511.46 1550.38 1641.63 1683.70 1780.62 1851.18 1859.87 1908.18 1943.39 2014.65 2176.55 2190.17 2221.31 2462.85 4355.26 4356.26 4383.32 4386.14 4428.80 4482.31 4582.37 4617.92 Zero-point correction= 0.117099 (Hartree/Particle) Thermal correction to Energy= 0.121072 Thermal correction to Enthalpy= 0.122016 Thermal correction to Gibbs Free Energy= 0.090364 Sum of electronic and zero-point Energies= -195.209603 Sum of electronic and thermal Energies= -195.205629 Sum of electronic and thermal Enthalpies= -195.204685 Sum of electronic and thermal Free Energies= -195.236338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.974 14.950 66.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.571 Rotational 0.889 2.981 24.886 Vibrational 74.196 8.989 3.162 Vibration 1 0.746 1.523 1.058 Q Log10(Q) Ln(Q) Total Bot 0.272696D-41 -41.564321 -95.705386 Total V=0 0.198311D+13 12.297346 28.315686 Vib (Bot) 0.201670D-53 -53.695359 -123.638132 Vib (Bot) 1 0.483346D+00 -0.315742 -0.727024 Vib (V=0) 0.146659D+01 0.166308 0.382939 Vib (V=0) 1 0.119543D+01 0.077524 0.178506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220708D+08 7.343818 16.909766 Rotational 0.612660D+05 4.787220 11.022981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000966 0.000000183 -0.000146880 2 6 -0.000001129 0.000000401 0.000146977 3 6 -0.000136052 -0.000001230 -0.000097228 4 6 0.000029910 0.000001575 0.000000012 5 6 -0.000136062 -0.000001045 0.000097401 6 1 0.000059663 -0.000000296 0.000042481 7 1 0.000059750 -0.000000224 -0.000042529 8 1 0.000021041 0.000026402 0.000000754 9 1 0.000021846 -0.000025434 0.000001650 10 1 0.000020459 0.000019065 0.000000054 11 1 0.000018610 -0.000020383 -0.000000067 12 1 0.000021101 0.000026442 -0.000000942 13 1 0.000021829 -0.000025454 -0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146977 RMS 0.000054741 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000000( 14) -0.000147( 27) 2 C -0.000001( 2) 0.000000( 15) 0.000147( 28) 3 C -0.000136( 3) -0.000001( 16) -0.000097( 29) 4 C 0.000030( 4) 0.000002( 17) 0.000000( 30) 5 C -0.000136( 5) -0.000001( 18) 0.000097( 31) 6 H 0.000060( 6) 0.000000( 19) 0.000042( 32) 7 H 0.000060( 7) 0.000000( 20) -0.000043( 33) 8 H 0.000021( 8) 0.000026( 21) 0.000001( 34) 9 H 0.000022( 9) -0.000025( 22) 0.000002( 35) 10 H 0.000020( 10) 0.000019( 23) 0.000000( 36) 11 H 0.000019( 11) -0.000020( 24) 0.000000( 37) 12 H 0.000021( 12) 0.000026( 25) -0.000001( 38) 13 H 0.000022( 13) -0.000025( 26) -0.000002( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000146977 RMS 0.000054741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00064 0.01050 0.02307 0.03175 0.04195 Eigenvalues --- 0.04714 0.04830 0.04856 0.05666 0.05725 Eigenvalues --- 0.06696 0.09347 0.09393 0.10142 0.10961 Eigenvalues --- 0.15123 0.16254 0.16583 0.20134 0.21526 Eigenvalues --- 0.21958 0.34949 0.36497 0.51363 0.63789 Eigenvalues --- 0.67132 0.75361 0.77012 0.77457 0.83005 Eigenvalues --- 0.89378 0.93001 1.47203 Eigenvalue 1 out of range, new value = 0.000637 Eigenvector: 1 X1 -0.00002 Y1 0.08766 Z1 0.00000 X2 -0.00002 Y2 0.08766 Z2 0.00000 X3 -0.00003 Y3 -0.11604 Z3 0.00004 X4 0.00006 Y4 0.11817 Z4 0.00000 X5 -0.00003 Y5 -0.11604 Z5 -0.00004 X6 -0.00002 Y6 0.16874 Z6 0.00001 X7 -0.00002 Y7 0.16874 Z7 -0.00001 X8 0.06560 Y8 -0.28492 Z8 0.21094 X9 -0.06572 Y9 -0.28503 Z9 -0.21073 X10 -0.27764 Y10 0.32611 Z10 0.00001 X11 0.27800 Y11 0.32585 Z11 0.00000 X12 0.06560 Y12 -0.28491 Z12 -0.21094 X13 -0.06571 Y13 -0.28503 Z13 0.21073 Angle between quadratic step and forces= 77.71 degrees. Linear search not attempted -- first point. TrRot= -0.000052 -0.000018 0.000000 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04322 0.00000 0.00000 -0.00002 -0.00008 -2.04329 Y1 0.00008 0.00000 0.00000 -0.00021 -0.00025 -0.00017 Z1 -1.26050 -0.00015 0.00000 -0.00007 -0.00007 -1.26057 X2 -2.04319 0.00000 0.00000 -0.00002 -0.00008 -2.04327 Y2 0.00005 0.00000 0.00000 -0.00021 -0.00024 -0.00019 Z2 1.26054 0.00015 0.00000 0.00007 0.00007 1.26061 X3 0.58911 -0.00014 0.00000 -0.00024 -0.00029 0.58882 Y3 0.00020 0.00000 0.00000 0.00027 0.00026 0.00046 Z3 2.36251 -0.00010 0.00000 -0.00024 -0.00024 2.36227 X4 2.35039 0.00003 0.00000 0.00007 0.00002 2.35041 Y4 -0.00058 0.00000 0.00000 -0.00027 -0.00027 -0.00085 Z4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X5 0.58907 -0.00014 0.00000 -0.00024 -0.00029 0.58877 Y5 0.00024 0.00000 0.00000 0.00027 0.00026 0.00050 Z5 -2.36252 0.00010 0.00000 0.00024 0.00024 -2.36228 X6 -3.72744 0.00006 0.00000 0.00016 0.00010 -3.72733 Y6 0.00011 0.00000 0.00000 -0.00040 -0.00045 -0.00034 Z6 -2.43745 0.00004 0.00000 0.00004 0.00004 -2.43741 X7 -3.72740 0.00006 0.00000 0.00016 0.00010 -3.72729 Y7 0.00006 0.00000 0.00000 -0.00040 -0.00045 -0.00039 Z7 2.43752 -0.00004 0.00000 -0.00004 -0.00004 2.43748 X8 0.90744 0.00002 0.00000 -0.00001 -0.00008 0.90736 Y8 1.65778 0.00003 0.00000 0.00075 0.00074 1.65852 Z8 3.57300 0.00000 0.00000 -0.00079 -0.00079 3.57221 X9 0.90731 0.00002 0.00000 0.00032 0.00028 0.90759 Y9 -1.65668 -0.00003 0.00000 0.00060 0.00060 -1.65609 Z9 3.57398 0.00000 0.00000 0.00021 0.00021 3.57419 X10 3.58712 0.00002 0.00000 0.00078 0.00071 3.58783 Y10 1.65686 0.00002 0.00000 -0.00072 -0.00070 1.65616 Z10 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X11 3.58539 0.00002 0.00000 -0.00056 -0.00060 3.58478 Y11 -1.65931 -0.00002 0.00000 -0.00084 -0.00083 -1.66014 Z11 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X12 0.90737 0.00002 0.00000 -0.00001 -0.00008 0.90729 Y12 1.65785 0.00003 0.00000 0.00075 0.00074 1.65858 Z12 -3.57298 0.00000 0.00000 0.00079 0.00079 -3.57219 X13 0.90724 0.00002 0.00000 0.00032 0.00028 0.90753 Y13 -1.65662 -0.00003 0.00000 0.00061 0.00060 -1.65602 Z13 -3.57402 0.00000 0.00000 -0.00021 -0.00021 -3.57424 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-9.608908D-08 Optimization completed. -- Stationary point found. 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