Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1240. 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 17-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; ------------- Fluorobenzene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9318 0.00002 -0.00001 F 2.28262 0.00004 -0.00002 C 0.26031 1.21745 -0.00002 C -1.13561 1.20865 -0.00001 C -1.83601 -0.00003 0.00001 C -1.13557 -1.20869 0.00002 C 0.26035 -1.21744 0.00001 H 0.82847 2.14204 -0.00003 H -1.6751 2.15177 -0.00001 H -2.92208 -0.00005 0.00002 H -1.67502 -2.15182 0.00004 H 0.82854 -2.14202 0.00002 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 0.931796 0.000016 -0.000006 2 9 0 2.282619 0.000038 -0.000020 3 6 0 0.260311 1.217448 -0.000017 4 6 0 -1.135610 1.208653 -0.000006 5 6 0 -1.836010 -0.000031 0.000015 6 6 0 -1.135570 -1.208691 0.000024 7 6 0 0.260352 -1.217439 0.000014 8 1 0 0.828468 2.142044 -0.000034 9 1 0 -1.675097 2.151768 -0.000015 10 1 0 -2.922076 -0.000049 0.000023 11 1 0 -1.675024 -2.151825 0.000039 12 1 0 0.828541 -2.142016 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.350823 0.000000 3 C 1.390336 2.360469 0.000000 4 C 2.394781 3.625609 1.395950 0.000000 5 C 2.767806 4.118629 2.424215 1.396953 0.000000 6 C 2.394781 3.625609 2.799042 2.417344 1.396952 7 C 1.390336 2.360469 2.434887 2.799042 2.424215 8 H 2.144519 2.588966 1.085210 2.174586 3.418761 9 H 3.380226 4.504826 2.149130 1.086514 2.157807 10 H 3.853872 5.204695 3.407328 2.156947 1.086066 11 H 3.380226 4.504826 3.885553 3.403495 2.157807 12 H 2.144519 2.588965 3.407181 3.883925 3.418761 6 7 8 9 10 6 C 0.000000 7 C 1.395950 0.000000 8 H 3.883925 3.407181 0.000000 9 H 3.403495 3.885553 2.503584 0.000000 10 H 2.156947 3.407328 4.319160 2.487021 0.000000 11 H 1.086514 2.149130 4.970391 4.303593 2.487022 12 H 2.174586 1.085210 4.284060 4.970391 4.319160 11 12 11 H 0.000000 12 H 2.503584 0.000000 Stoichiometry C6H5F Framework group C1[X(C6H5F)] Deg. of freedom 30 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 0.931796 0.000000 -0.000006 2 9 0 2.282619 0.000000 -0.000020 3 6 0 0.260332 1.217444 -0.000017 4 6 0 -1.135590 1.208672 -0.000006 5 6 0 -1.836010 0.000000 0.000015 6 6 0 -1.135590 -1.208672 0.000024 7 6 0 0.260332 -1.217443 0.000014 8 1 0 0.828504 2.142030 -0.000034 9 1 0 -1.675061 2.151796 -0.000015 10 1 0 -2.922076 0.000000 0.000023 11 1 0 -1.675060 -2.151797 0.000039 12 1 0 0.828505 -2.142030 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6647517 2.5577245 1.7621060 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.760839473717 0.000000000000 -0.000010458308 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 1.760839473717 0.000000000000 -0.000010458308 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 1.760839473717 0.000000000000 -0.000010458308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.760839473717 0.000000000000 -0.000010458308 0.8000000000D+00 0.1000000000D+01 Atom F2 Shell 5 S 6 bf 16 - 16 4.313524746173 0.000000000000 -0.000037066974 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 Atom F2 Shell 6 SP 3 bf 17 - 20 4.313524746173 0.000000000000 -0.000037066974 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 Atom F2 Shell 7 SP 1 bf 21 - 24 4.313524746173 0.000000000000 -0.000037066974 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 Atom F2 Shell 8 D 1 bf 25 - 30 4.313524746173 0.000000000000 -0.000037066974 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.491955940460 2.300635013390 -0.000031907077 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 0.491955940460 2.300635013390 -0.000031907077 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 0.491955940460 2.300635013390 -0.000031907077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.491955940460 2.300635013390 -0.000031907077 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.145954463262 2.284059102747 -0.000012199690 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 -2.145954463262 2.284059102747 -0.000012199690 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 -2.145954463262 2.284059102747 -0.000012199690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.145954463262 2.284059102747 -0.000012199690 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.469556071958 0.000000000000 0.000028181301 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 -3.469556071958 0.000000000000 0.000028181301 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 -3.469556071958 0.000000000000 0.000028181301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.469556071958 0.000000000000 0.000028181301 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.145954315470 -2.284059431019 0.000045279732 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 C6 Shell 22 SP 3 bf 77 - 80 -2.145954315470 -2.284059431019 0.000045279732 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 C6 Shell 23 SP 1 bf 81 - 84 -2.145954315470 -2.284059431019 0.000045279732 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.145954315470 -2.284059431019 0.000045279732 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 0.491955982398 -2.300634681776 0.000025982604 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 C7 Shell 26 SP 3 bf 92 - 95 0.491955982398 -2.300634681776 0.000025982604 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 C7 Shell 27 SP 1 bf 96 - 99 0.491955982398 -2.300634681776 0.000025982604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 0.491955982398 -2.300634681776 0.000025982604 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 1.565645697001 4.047850802760 -0.000064226307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 1.565645697001 4.047850802760 -0.000064226307 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -3.165406565655 4.066305718941 -0.000027967376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -3.165406565655 4.066305718941 -0.000027967376 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -5.521922939434 0.000000000000 0.000043962026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -5.521922939434 0.000000000000 0.000043962026 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -3.165405419832 -4.066306293473 0.000074541385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -3.165405419832 -4.066306293473 0.000074541385 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 1.565647237051 -4.047849342282 0.000038021672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 1.565647237051 -4.047849342282 0.000038021672 0.1612777588D+00 0.1000000000D+01 There are 115 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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) (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) (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) = -331.482299138 A.U. after 14 cycles Convg = 0.5016D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12346218D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 26 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 211 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 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) (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) (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 -- -24.70118 -10.27068 -10.19986 -10.19984 -10.19591 Alpha occ. eigenvalues -- -10.19591 -10.19328 -1.21257 -0.85908 -0.75542 Alpha occ. eigenvalues -- -0.74557 -0.62142 -0.60852 -0.54068 -0.49491 Alpha occ. eigenvalues -- -0.48113 -0.45477 -0.44593 -0.43151 -0.39211 Alpha occ. eigenvalues -- -0.37147 -0.35773 -0.34408 -0.25873 -0.24330 Alpha virt. eigenvalues -- -0.00864 0.00362 0.08279 0.13787 0.14570 Alpha virt. eigenvalues -- 0.15978 0.17386 0.18105 0.19096 0.27245 Alpha virt. eigenvalues -- 0.29599 0.33700 0.34780 0.47715 0.49232 Alpha virt. eigenvalues -- 0.51420 0.53615 0.56679 0.58485 0.59183 Alpha virt. eigenvalues -- 0.59443 0.60117 0.60826 0.61204 0.63729 Alpha virt. eigenvalues -- 0.65685 0.66369 0.74577 0.81072 0.83156 Alpha virt. eigenvalues -- 0.84121 0.86240 0.87788 0.91403 0.92965 Alpha virt. eigenvalues -- 0.93813 0.97008 1.07425 1.08190 1.14860 Alpha virt. eigenvalues -- 1.17887 1.20841 1.22190 1.24009 1.38975 Alpha virt. eigenvalues -- 1.39690 1.40465 1.45645 1.45747 1.47896 Alpha virt. eigenvalues -- 1.48368 1.50209 1.69286 1.77651 1.80115 Alpha virt. eigenvalues -- 1.83280 1.84877 1.89641 1.94998 1.95276 Alpha virt. eigenvalues -- 1.95990 1.98626 2.05366 2.11477 2.13049 Alpha virt. eigenvalues -- 2.14399 2.19388 2.24224 2.29124 2.29489 Alpha virt. eigenvalues -- 2.31811 2.49789 2.53474 2.56182 2.65422 Alpha virt. eigenvalues -- 2.66701 2.69438 2.71305 2.73303 2.85561 Alpha virt. eigenvalues -- 3.09891 3.13471 3.40391 4.07662 4.09597 Alpha virt. eigenvalues -- 4.10761 4.31888 4.32135 4.61494 5.26601 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -24.70118 -10.27068 -10.19986 -10.19984 -10.19591 1 1 C 1S -0.00003 0.99298 -0.00037 0.00000 -0.00005 2 2S 0.00009 0.04911 0.00004 0.00000 -0.00001 3 2PX 0.00068 0.00144 0.00003 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00043 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00117 -0.01928 -0.00513 0.00000 0.00011 7 3PX 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89 4XZ 0.00000 0.00000 0.00000 0.00065 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00060 -0.00034 0.00000 0.00000 0.00000 93 2PX -0.00153 -0.00087 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00212 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00219 0.00000 96 3S -0.00170 -0.00036 0.00000 0.00000 0.00000 97 3PX -0.00171 -0.00061 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00053 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00156 0.00000 100 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 101 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00036 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00002 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00003 0.00000 0.00005 0.00000 0.00000 111 2S -0.00062 0.00008 0.00012 0.00000 0.00000 112 11 H 1S 0.00374 -0.00072 0.00341 0.00000 0.00000 113 2S 0.00375 -0.00075 0.00072 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000 115 2S 0.00017 0.00008 0.00035 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05264 92 2S -0.01358 0.32499 93 2PX 0.00000 0.00000 0.42324 94 2PY 0.00000 0.00000 0.00000 0.41658 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.34802 96 3S -0.03325 0.22653 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.07305 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.07912 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.13897 100 4XX -0.00143 -0.00085 0.00000 0.00000 0.00000 101 4YY -0.00154 0.00061 0.00000 0.00000 0.00000 102 4ZZ -0.00089 -0.01145 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00012 0.00003 0.00044 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00001 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00014 0.00046 0.00002 0.00000 112 11 H 1S 0.00000 -0.00020 -0.00060 -0.00013 0.00000 113 2S 0.00024 -0.00341 -0.00752 -0.00200 0.00000 114 12 H 1S -0.00205 0.03202 0.02660 0.07304 0.00000 115 2S -0.00122 0.01192 0.01574 0.04602 0.00000 96 97 98 99 100 96 3S 0.34372 97 3PX 0.00000 0.05662 98 3PY 0.00000 0.00000 0.06223 99 3PZ 0.00000 0.00000 0.00000 0.17357 100 4XX -0.00214 0.00000 0.00000 0.00000 0.00087 101 4YY 0.00165 0.00000 0.00000 0.00000 -0.00013 102 4ZZ -0.00794 0.00000 0.00000 0.00000 0.00006 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00011 0.00003 0.00027 0.00000 0.00000 107 2S 0.00209 0.00033 0.00332 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 109 2S 0.00008 0.00014 0.00019 0.00000 0.00000 110 10 H 1S 0.00010 0.00026 -0.00004 0.00000 0.00000 111 2S 0.00129 0.00273 -0.00034 0.00000 -0.00001 112 11 H 1S -0.00347 -0.00199 -0.00019 0.00000 0.00003 113 2S -0.01082 -0.00805 -0.00175 0.00000 -0.00012 114 12 H 1S 0.04350 0.00900 0.03161 0.00000 -0.00044 115 2S 0.02148 0.00639 0.02747 0.00000 -0.00073 101 102 103 104 105 101 4YY 0.00112 102 4ZZ 0.00000 0.00093 103 4XY 0.00000 0.00000 0.00167 104 4XZ 0.00000 0.00000 0.00000 0.00057 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 113 2S 0.00016 0.00008 0.00039 0.00000 0.00000 114 12 H 1S 0.00290 -0.00071 0.00360 0.00000 0.00000 115 2S 0.00293 -0.00067 0.00078 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21536 107 2S 0.10769 0.14731 108 9 H 1S -0.00001 -0.00083 0.21703 109 2S -0.00085 -0.00426 0.11017 0.14725 110 10 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21693 111 2S 0.00000 -0.00015 -0.00081 -0.00376 0.11153 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2S 0.00000 0.00001 0.00000 -0.00019 -0.00081 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 111 112 113 114 115 111 2S 0.15117 112 11 H 1S -0.00081 0.21703 113 2S -0.00376 0.11017 0.14725 114 12 H 1S 0.00000 -0.00001 -0.00085 0.21536 115 2S -0.00015 -0.00083 -0.00426 0.10769 0.14731 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.71943 3 2PX 0.55766 4 2PY 0.81672 5 2PZ 0.60961 6 3S 0.40823 7 3PX 0.05182 8 3PY 0.06316 9 3PZ 0.37283 10 4XX 0.00891 11 4YY 0.00240 12 4ZZ -0.02533 13 4XY 0.02272 14 4XZ 0.01398 15 4YZ 0.00726 16 2 F 1S 1.99314 17 2S 0.94725 18 2PX 0.93132 19 2PY 1.20341 20 2PZ 1.17648 21 3S 0.97522 22 3PX 0.56660 23 3PY 0.72757 24 3PZ 0.72396 25 4XX 0.03197 26 4YY 0.00661 27 4ZZ 0.00667 28 4XY 0.00438 29 4XZ 0.00475 30 4YZ 0.00006 31 3 C 1S 1.99185 32 2S 0.70652 33 2PX 0.76207 34 2PY 0.74670 35 2PZ 0.58969 36 3S 0.52493 37 3PX 0.20715 38 3PY 0.20874 39 3PZ 0.44867 40 4XX 0.00312 41 4YY 0.00815 42 4ZZ -0.02459 43 4XY 0.01421 44 4XZ 0.00493 45 4YZ 0.00333 46 4 C 1S 1.99189 47 2S 0.71136 48 2PX 0.75453 49 2PY 0.75782 50 2PZ 0.55950 51 3S 0.52014 52 3PX 0.18727 53 3PY 0.21602 54 3PZ 0.42165 55 4XX 0.00266 56 4YY 0.00993 57 4ZZ -0.02471 58 4XY 0.01327 59 4XZ 0.00559 60 4YZ 0.00310 61 5 C 1S 1.99186 62 2S 0.70855 63 2PX 0.74973 64 2PY 0.75593 65 2PZ 0.57558 66 3S 0.50921 67 3PX 0.22414 68 3PY 0.17120 69 3PZ 0.43472 70 4XX 0.01484 71 4YY 0.00030 72 4ZZ -0.02437 73 4XY 0.01070 74 4XZ 0.00200 75 4YZ 0.00588 76 6 C 1S 1.99189 77 2S 0.71136 78 2PX 0.75453 79 2PY 0.75782 80 2PZ 0.55950 81 3S 0.52014 82 3PX 0.18728 83 3PY 0.21602 84 3PZ 0.42165 85 4XX 0.00266 86 4YY 0.00993 87 4ZZ -0.02471 88 4XY 0.01327 89 4XZ 0.00559 90 4YZ 0.00310 91 7 C 1S 1.99185 92 2S 0.70652 93 2PX 0.76207 94 2PY 0.74670 95 2PZ 0.58969 96 3S 0.52493 97 3PX 0.20715 98 3PY 0.20874 99 3PZ 0.44867 100 4XX 0.00312 101 4YY 0.00815 102 4ZZ -0.02459 103 4XY 0.01421 104 4XZ 0.00493 105 4YZ 0.00333 106 8 H 1S 0.52883 107 2S 0.32516 108 9 H 1S 0.53272 109 2S 0.32889 110 10 H 1S 0.53281 111 2S 0.33391 112 11 H 1S 0.53272 113 2S 0.32889 114 12 H 1S 0.52883 115 2S 0.32516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.447955 0.298550 0.492474 -0.002296 -0.041116 -0.002296 2 F 0.298550 9.085936 -0.044517 0.003074 0.000006 0.003074 3 C 0.492474 -0.044517 5.100801 0.482313 -0.034912 -0.034787 4 C -0.002296 0.003074 0.482313 4.881399 0.547341 -0.028194 5 C -0.041116 0.000006 -0.034912 0.547341 4.857679 0.547341 6 C -0.002296 0.003074 -0.034787 -0.028194 0.547341 4.881399 7 C 0.492474 -0.044517 -0.087615 -0.034787 -0.034912 0.482313 8 H -0.035851 -0.001085 0.349184 -0.041579 0.004755 0.000037 9 H 0.003370 -0.000024 -0.039254 0.360141 -0.040928 0.004781 10 H 0.000681 0.000001 0.004607 -0.042210 0.361188 -0.042210 11 H 0.003370 -0.000024 0.000432 0.004781 -0.040928 0.360141 12 H -0.035851 -0.001085 0.006725 0.000037 0.004755 -0.041579 7 8 9 10 11 12 1 C 0.492474 -0.035851 0.003370 0.000681 0.003370 -0.035851 2 F -0.044517 -0.001085 -0.000024 0.000001 -0.000024 -0.001085 3 C -0.087615 0.349184 -0.039254 0.004607 0.000432 0.006725 4 C -0.034787 -0.041579 0.360141 -0.042210 0.004781 0.000037 5 C -0.034912 0.004755 -0.040928 0.361188 -0.040928 0.004755 6 C 0.482313 0.000037 0.004781 -0.042210 0.360141 -0.041579 7 C 5.100800 0.006725 0.000432 0.004607 -0.039254 0.349184 8 H 0.006725 0.578049 -0.005950 -0.000151 0.000013 -0.000155 9 H 0.000432 -0.005950 0.584618 -0.005395 -0.000191 0.000013 10 H 0.004607 -0.000151 -0.005395 0.591155 -0.005395 -0.000151 11 H -0.039254 0.000013 -0.000191 -0.005395 0.584618 -0.005950 12 H 0.349184 -0.000155 0.000013 -0.000151 -0.005950 0.578049 Mulliken atomic charges: 1 1 C 0.378536 2 F -0.299390 3 C -0.195449 4 C -0.130021 5 C -0.130270 6 C -0.130021 7 C -0.195449 8 H 0.146009 9 H 0.138387 10 H 0.133272 11 H 0.138387 12 H 0.146009 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378536 2 F -0.299390 3 C -0.049440 4 C 0.008367 5 C 0.003002 6 C 0.008367 7 C -0.049440 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568189 2 F -0.521462 3 C -0.108439 4 C 0.042427 5 C -0.079955 6 C 0.042427 7 C -0.108439 8 H 0.048032 9 H 0.023361 10 H 0.022466 11 H 0.023361 12 H 0.048032 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.568189 2 F -0.521462 3 C -0.060407 4 C 0.065788 5 C -0.057489 6 C 0.065788 7 C -0.060407 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= 0.0000 Z= 0.0000 Tot= 1.3575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1645 YY= -34.1067 ZZ= -41.9677 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7515 YY= 4.3063 ZZ= -3.5547 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5435 YYY= 0.0000 ZZZ= -0.0002 XYY= 5.0582 XXY= 0.0000 XXZ= 0.0001 XZZ= 8.6786 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.8773 YYYY= -265.1009 ZZZZ= -41.0129 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0018 ZZZY= 0.0018 XXYY= -114.8015 XXZZ= -87.9401 YYZZ= -60.7964 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.688915821698D+02 E-N=-1.312073404721D+03 KE= 3.285587389148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -24.70118 37.08180 2 (A)--O -10.27068 15.88608 3 (A)--O -10.19986 15.87952 4 (A)--O -10.19984 15.87951 5 (A)--O -10.19591 15.87957 6 (A)--O -10.19591 15.88066 7 (A)--O -10.19328 15.88135 8 (A)--O -1.21257 3.63418 9 (A)--O -0.85908 1.55355 10 (A)--O -0.75542 1.60820 11 (A)--O -0.74557 1.81082 12 (A)--O -0.62142 1.50015 13 (A)--O -0.60852 1.89888 14 (A)--O -0.54068 1.69696 15 (A)--O -0.49491 1.64467 16 (A)--O -0.48113 1.78777 17 (A)--O -0.45477 2.46157 18 (A)--O -0.44593 1.40189 19 (A)--O -0.43151 1.22103 20 (A)--O -0.39211 2.40578 21 (A)--O -0.37147 1.47714 22 (A)--O -0.35773 1.32936 23 (A)--O -0.34408 1.88157 24 (A)--O -0.25873 1.12152 25 (A)--O -0.24330 1.47581 26 (A)--V -0.00864 1.35759 27 (A)--V 0.00362 1.56570 28 (A)--V 0.08279 1.16356 29 (A)--V 0.13787 0.96137 30 (A)--V 0.14570 1.31293 31 (A)--V 0.15978 1.77717 32 (A)--V 0.17386 1.37869 33 (A)--V 0.18105 1.20925 34 (A)--V 0.19096 2.05856 35 (A)--V 0.27245 1.54546 36 (A)--V 0.29599 1.51056 37 (A)--V 0.33700 1.82993 38 (A)--V 0.34780 1.87281 39 (A)--V 0.47715 1.64265 40 (A)--V 0.49232 2.50977 41 (A)--V 0.51420 1.98668 42 (A)--V 0.53615 1.76840 43 (A)--V 0.56679 2.32900 44 (A)--V 0.58485 2.13671 45 (A)--V 0.59183 2.03328 46 (A)--V 0.59443 2.05692 47 (A)--V 0.60117 2.69980 48 (A)--V 0.60826 2.15798 49 (A)--V 0.61204 2.06794 50 (A)--V 0.63729 2.35348 51 (A)--V 0.65685 2.19315 52 (A)--V 0.66369 2.18871 53 (A)--V 0.74577 2.20885 54 (A)--V 0.81072 2.51128 55 (A)--V 0.83156 2.73646 56 (A)--V 0.84121 2.64741 57 (A)--V 0.86240 2.58165 58 (A)--V 0.87788 2.76896 59 (A)--V 0.91403 2.48916 60 (A)--V 0.92965 2.54541 61 (A)--V 0.93813 2.66696 62 (A)--V 0.97008 2.53792 63 (A)--V 1.07425 2.11019 64 (A)--V 1.08190 2.23563 65 (A)--V 1.14860 2.46797 66 (A)--V 1.17887 2.59965 67 (A)--V 1.20841 2.85684 68 (A)--V 1.22190 4.10895 69 (A)--V 1.24009 2.39251 70 (A)--V 1.38975 3.01576 71 (A)--V 1.39690 2.78003 72 (A)--V 1.40465 2.84020 73 (A)--V 1.45645 2.64701 74 (A)--V 1.45747 2.66083 75 (A)--V 1.47896 3.37812 76 (A)--V 1.48368 2.67489 77 (A)--V 1.50209 2.68907 78 (A)--V 1.69286 2.93676 79 (A)--V 1.77651 3.36726 80 (A)--V 1.80115 3.38041 81 (A)--V 1.83280 2.82207 82 (A)--V 1.84877 3.07964 83 (A)--V 1.89641 3.06473 84 (A)--V 1.94998 3.56596 85 (A)--V 1.95276 3.45031 86 (A)--V 1.95990 3.49329 87 (A)--V 1.98626 3.23290 88 (A)--V 2.05366 3.58018 89 (A)--V 2.11477 3.52336 90 (A)--V 2.13049 3.67045 91 (A)--V 2.14399 3.34455 92 (A)--V 2.19388 3.68686 93 (A)--V 2.24224 3.45510 94 (A)--V 2.29124 3.93673 95 (A)--V 2.29489 3.55179 96 (A)--V 2.31811 3.58796 97 (A)--V 2.49789 4.29439 98 (A)--V 2.53474 3.78881 99 (A)--V 2.56182 4.05375 100 (A)--V 2.65422 3.94192 101 (A)--V 2.66701 4.72709 102 (A)--V 2.69438 4.48777 103 (A)--V 2.71305 4.33763 104 (A)--V 2.73303 4.62213 105 (A)--V 2.85561 4.64104 106 (A)--V 3.09891 5.63926 107 (A)--V 3.13471 4.96333 108 (A)--V 3.40391 5.24409 109 (A)--V 4.07662 10.20151 110 (A)--V 4.09597 10.26173 111 (A)--V 4.10761 10.19777 112 (A)--V 4.31888 10.14081 113 (A)--V 4.32135 10.30859 114 (A)--V 4.61494 10.57530 115 (A)--V 5.26601 13.30209 Total kinetic energy from orbitals= 3.285587389148D+02 Exact polarizability: 72.507 0.000 70.860 0.000 -0.001 21.987 Approx polarizability: 123.958 0.000 117.696 -0.001 -0.001 32.686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210458 0.000000174 -0.000000468 2 9 0.000083173 -0.000000006 0.000000201 3 6 0.000117054 0.000062711 0.000000058 4 6 -0.000028634 -0.000038944 0.000000137 5 6 0.000040120 -0.000000144 -0.000000118 6 6 -0.000028628 0.000039132 0.000000131 7 6 0.000117103 -0.000062747 0.000000063 8 1 -0.000016356 -0.000037104 0.000000006 9 1 -0.000027551 -0.000009206 0.000000001 10 1 -0.000001790 -0.000000003 -0.000000010 11 1 -0.000027640 0.000009145 -0.000000001 12 1 -0.000016394 0.000036992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210458 RMS 0.000052113 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000210( 1) 0.000000( 13) 0.000000( 25) 2 F 0.000083( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000117( 3) 0.000063( 15) 0.000000( 27) 4 C -0.000029( 4) -0.000039( 16) 0.000000( 28) 5 C 0.000040( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000029( 6) 0.000039( 18) 0.000000( 30) 7 C 0.000117( 7) -0.000063( 19) 0.000000( 31) 8 H -0.000016( 8) -0.000037( 20) 0.000000( 32) 9 H -0.000028( 9) -0.000009( 21) 0.000000( 33) 10 H -0.000002( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000028( 11) 0.000009( 23) 0.000000( 35) 12 H -0.000016( 12) 0.000037( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000210458 RMS 0.000052113 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821698 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) = -331.483437696 A.U. after 9 cycles Convg = 0.6798D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12333874D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.70370 -10.27034 -10.19756 -10.19754 -10.19516 Alpha occ. eigenvalues -- -10.19516 -10.19020 -1.21530 -0.85759 -0.75403 Alpha occ. eigenvalues -- -0.74401 -0.62011 -0.60778 -0.54057 -0.49380 Alpha occ. eigenvalues -- -0.48075 -0.45717 -0.44413 -0.43015 -0.39279 Alpha occ. eigenvalues -- -0.36879 -0.35649 -0.34337 -0.25723 -0.24213 Alpha virt. eigenvalues -- -0.00709 0.00521 0.08498 0.13928 0.14910 Alpha virt. eigenvalues -- 0.16126 0.17505 0.18280 0.19346 0.27386 Alpha virt. eigenvalues -- 0.29854 0.33924 0.34923 0.47870 0.49219 Alpha virt. eigenvalues -- 0.51556 0.53733 0.56862 0.58650 0.59325 Alpha virt. eigenvalues -- 0.59624 0.60204 0.61180 0.61437 0.63733 Alpha virt. eigenvalues -- 0.65846 0.66548 0.74713 0.81067 0.83329 Alpha virt. eigenvalues -- 0.84559 0.86376 0.87798 0.91571 0.93170 Alpha virt. eigenvalues -- 0.94144 0.97064 1.07637 1.08357 1.14941 Alpha virt. eigenvalues -- 1.17896 1.20790 1.21960 1.24147 1.39024 Alpha virt. eigenvalues -- 1.39635 1.40439 1.45709 1.45774 1.47742 Alpha virt. eigenvalues -- 1.48594 1.50388 1.69346 1.77728 1.80236 Alpha virt. eigenvalues -- 1.82945 1.84943 1.89557 1.95034 1.95399 Alpha virt. eigenvalues -- 1.96131 1.98617 2.05467 2.11621 2.13054 Alpha virt. eigenvalues -- 2.14558 2.19294 2.24437 2.29132 2.29643 Alpha virt. eigenvalues -- 2.31948 2.49875 2.53359 2.56337 2.65567 Alpha virt. eigenvalues -- 2.66834 2.69594 2.71493 2.73417 2.85751 Alpha virt. eigenvalues -- 3.09736 3.13488 3.40527 4.07784 4.09752 Alpha virt. eigenvalues -- 4.10912 4.32042 4.32238 4.61608 5.26373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.456813 0.296265 0.492765 -0.002187 -0.041593 -0.002187 2 F 0.296265 9.094656 -0.044714 0.003075 -0.000001 0.003075 3 C 0.492765 -0.044714 5.101116 0.482884 -0.034913 -0.034950 4 C -0.002187 0.003075 0.482884 4.879037 0.547385 -0.028543 5 C -0.041593 -0.000001 -0.034913 0.547385 4.853646 0.547385 6 C -0.002187 0.003075 -0.034950 -0.028543 0.547385 4.879037 7 C 0.492765 -0.044714 -0.086780 -0.034950 -0.034913 0.482885 8 H -0.037512 -0.001092 0.348589 -0.041394 0.004821 0.000019 9 H 0.003369 -0.000023 -0.039556 0.360878 -0.039520 0.004736 10 H 0.000701 0.000001 0.004496 -0.040939 0.362541 -0.040939 11 H 0.003369 -0.000023 0.000440 0.004736 -0.039520 0.360878 12 H -0.037512 -0.001092 0.006785 0.000019 0.004821 -0.041394 7 8 9 10 11 12 1 C 0.492765 -0.037512 0.003369 0.000701 0.003369 -0.037512 2 F -0.044714 -0.001092 -0.000023 0.000001 -0.000023 -0.001092 3 C -0.086780 0.348589 -0.039556 0.004496 0.000440 0.006785 4 C -0.034950 -0.041394 0.360878 -0.040939 0.004736 0.000019 5 C -0.034913 0.004821 -0.039520 0.362541 -0.039520 0.004821 6 C 0.482885 0.000019 0.004736 -0.040939 0.360878 -0.041394 7 C 5.101115 0.006785 0.000440 0.004496 -0.039556 0.348589 8 H 0.006785 0.585897 -0.005969 -0.000149 0.000013 -0.000158 9 H 0.000440 -0.005969 0.577049 -0.005223 -0.000188 0.000013 10 H 0.004496 -0.000149 -0.005223 0.575743 -0.005223 -0.000149 11 H -0.039556 0.000013 -0.000188 -0.005223 0.577049 -0.005969 12 H 0.348589 -0.000158 0.000013 -0.000149 -0.005969 0.585897 Mulliken atomic charges: 1 1 C 0.374944 2 F -0.305410 3 C -0.196163 4 C -0.130003 5 C -0.130137 6 C -0.130003 7 C -0.196163 8 H 0.140152 9 H 0.143993 10 H 0.144643 11 H 0.143993 12 H 0.140152 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.374944 2 F -0.305410 3 C -0.056011 4 C 0.013991 5 C 0.014507 6 C 0.013991 7 C -0.056011 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.563430 2 F -0.528764 3 C -0.108320 4 C 0.042693 5 C -0.077656 6 C 0.042693 7 C -0.108320 8 H 0.043441 9 H 0.027907 10 H 0.031548 11 H 0.027907 12 H 0.043441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.563430 2 F -0.528764 3 C -0.064879 4 C 0.070600 5 C -0.046108 6 C 0.070600 7 C -0.064879 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.3172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7052 Y= 0.0000 Z= 0.0000 Tot= 1.7052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8981 YY= -34.1030 ZZ= -41.9604 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5776 YY= 4.2175 ZZ= -3.6399 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3383 YYY= 0.0000 ZZZ= -0.0002 XYY= 4.4317 XXY= 0.0000 XXZ= 0.0001 XZZ= 8.4928 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.8510 YYYY= -265.0872 ZZZZ= -40.9975 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0018 ZZZY= 0.0018 XXYY= -114.2567 XXZZ= -87.7498 YYZZ= -60.7928 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.688915821698D+02 E-N=-1.312119002135D+03 KE= 3.285635315885D+02 Exact polarizability: 72.278 0.000 70.867 0.000 -0.001 21.992 Approx polarizability: 123.533 0.000 117.743 -0.001 -0.001 32.694 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002724209 0.000000177 -0.000000443 2 9 0.002430441 -0.000000008 0.000000178 3 6 0.000427810 -0.000302269 0.000000061 4 6 -0.000182951 0.000103724 0.000000138 5 6 -0.000115646 -0.000000145 -0.000000116 6 6 -0.000182945 -0.000103535 0.000000136 7 6 0.000427857 0.000302229 0.000000058 8 1 -0.000058511 0.000087942 0.000000003 9 1 -0.000074984 -0.000145055 0.000000002 10 1 0.000186760 -0.000000003 -0.000000013 11 1 -0.000075073 0.000144995 -0.000000004 12 1 -0.000058548 -0.000088054 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724209 RMS 0.000625599 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821698 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) = -331.481419506 A.U. after 9 cycles Convg = 0.6077D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12358425D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.69871 -10.27103 -10.20219 -10.20216 -10.19667 Alpha occ. eigenvalues -- -10.19667 -10.19637 -1.20987 -0.86062 -0.75685 Alpha occ. eigenvalues -- -0.74716 -0.62276 -0.60936 -0.54087 -0.49599 Alpha occ. eigenvalues -- -0.48161 -0.45244 -0.44768 -0.43292 -0.39149 Alpha occ. eigenvalues -- -0.37410 -0.35898 -0.34465 -0.26025 -0.24444 Alpha virt. eigenvalues -- -0.01018 0.00200 0.08017 0.13598 0.14231 Alpha virt. eigenvalues -- 0.15832 0.17163 0.17974 0.18973 0.27107 Alpha virt. eigenvalues -- 0.29341 0.33480 0.34634 0.47558 0.49238 Alpha virt. eigenvalues -- 0.51275 0.53495 0.56493 0.58317 0.59033 Alpha virt. eigenvalues -- 0.59265 0.60002 0.60507 0.60974 0.63728 Alpha virt. eigenvalues -- 0.65530 0.66185 0.74449 0.81044 0.82949 Alpha virt. eigenvalues -- 0.83701 0.86136 0.87764 0.91236 0.92784 Alpha virt. eigenvalues -- 0.93479 0.96951 1.07205 1.08022 1.14772 Alpha virt. eigenvalues -- 1.17880 1.20900 1.22415 1.23868 1.38934 Alpha virt. eigenvalues -- 1.39730 1.40472 1.45514 1.45800 1.48064 Alpha virt. eigenvalues -- 1.48143 1.50029 1.69221 1.77571 1.79992 Alpha virt. eigenvalues -- 1.83614 1.84799 1.89729 1.94961 1.95159 Alpha virt. eigenvalues -- 1.95847 1.98632 2.05260 2.11331 2.13038 Alpha virt. eigenvalues -- 2.14239 2.19492 2.24011 2.29116 2.29333 Alpha virt. eigenvalues -- 2.31672 2.49700 2.53589 2.56026 2.65278 Alpha virt. eigenvalues -- 2.66567 2.69280 2.71115 2.73188 2.85368 Alpha virt. eigenvalues -- 3.10044 3.13452 3.40254 4.07521 4.09457 Alpha virt. eigenvalues -- 4.10608 4.31734 4.32031 4.61380 5.26829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.439442 0.300787 0.492114 -0.002409 -0.040652 -0.002409 2 F 0.300787 9.077208 -0.044318 0.003073 0.000014 0.003073 3 C 0.492114 -0.044318 5.100645 0.481638 -0.034917 -0.034618 4 C -0.002409 0.003073 0.481638 4.883941 0.547254 -0.027840 5 C -0.040652 0.000014 -0.034917 0.547254 4.862018 0.547254 6 C -0.002409 0.003073 -0.034618 -0.027840 0.547254 4.883941 7 C 0.492114 -0.044318 -0.088455 -0.034618 -0.034917 0.481639 8 H -0.034234 -0.001079 0.349720 -0.041749 0.004690 0.000055 9 H 0.003372 -0.000024 -0.038936 0.359344 -0.042368 0.004827 10 H 0.000661 0.000001 0.004722 -0.043518 0.359586 -0.043518 11 H 0.003372 -0.000024 0.000423 0.004827 -0.042368 0.359344 12 H -0.034234 -0.001079 0.006665 0.000055 0.004690 -0.041749 7 8 9 10 11 12 1 C 0.492114 -0.034234 0.003372 0.000661 0.003372 -0.034234 2 F -0.044318 -0.001079 -0.000024 0.000001 -0.000024 -0.001079 3 C -0.088455 0.349720 -0.038936 0.004722 0.000423 0.006665 4 C -0.034618 -0.041749 0.359344 -0.043518 0.004827 0.000055 5 C -0.034917 0.004690 -0.042368 0.359586 -0.042368 0.004690 6 C 0.481639 0.000055 0.004827 -0.043518 0.359344 -0.041749 7 C 5.100645 0.006665 0.000423 0.004722 -0.038936 0.349720 8 H 0.006665 0.570330 -0.005933 -0.000152 0.000013 -0.000153 9 H 0.000423 -0.005933 0.592302 -0.005575 -0.000195 0.000013 10 H 0.004722 -0.000152 -0.005575 0.607063 -0.005575 -0.000152 11 H -0.038936 0.000013 -0.000195 -0.005575 0.592302 -0.005933 12 H 0.349720 -0.000153 0.000013 -0.000152 -0.005933 0.570330 Mulliken atomic charges: 1 1 C 0.382076 2 F -0.293314 3 C -0.194682 4 C -0.130000 5 C -0.130284 6 C -0.130001 7 C -0.194681 8 H 0.151826 9 H 0.132750 10 H 0.121735 11 H 0.132750 12 H 0.151826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.382076 2 F -0.293314 3 C -0.042856 4 C 0.002749 5 C -0.008549 6 C 0.002749 7 C -0.042856 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.573022 2 F -0.514145 3 C -0.108617 4 C 0.042194 5 C -0.082204 6 C 0.042194 7 C -0.108617 8 H 0.052635 9 H 0.018812 10 H 0.013278 11 H 0.018812 12 H 0.052635 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573022 2 F -0.514145 3 C -0.055982 4 C 0.061006 5 C -0.068926 6 C 0.061006 7 C -0.055982 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.7333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0086 Y= 0.0000 Z= 0.0000 Tot= 1.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4340 YY= -34.1118 ZZ= -41.9753 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9270 YY= 4.3952 ZZ= -3.4683 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7659 YYY= 0.0000 ZZZ= -0.0002 XYY= 5.6856 XXY= 0.0000 XXZ= 0.0001 XZZ= 8.8651 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.9589 YYYY= -265.1301 ZZZZ= -41.0292 XXXY= 0.0000 XXXZ= 0.0016 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0018 ZZZY= 0.0018 XXYY= -115.3545 XXZZ= -88.1332 YYZZ= -60.8014 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.688915821698D+02 E-N=-1.312027365188D+03 KE= 3.285539343387D+02 Exact polarizability: 72.743 0.000 70.851 0.000 -0.001 21.984 Approx polarizability: 124.405 0.000 117.651 -0.001 -0.001 32.679 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002323116 0.000000177 -0.000000493 2 9 -0.002236006 -0.000000008 0.000000223 3 6 -0.000199636 0.000435367 0.000000054 4 6 0.000129533 -0.000174588 0.000000136 5 6 0.000191226 -0.000000145 -0.000000121 6 6 0.000129539 0.000174776 0.000000127 7 6 -0.000199590 -0.000435407 0.000000069 8 1 0.000036046 -0.000154490 0.000000009 9 1 0.000010039 0.000133515 0.000000001 10 1 -0.000230226 -0.000000003 -0.000000007 11 1 0.000009950 -0.000133575 0.000000002 12 1 0.000036009 0.000154379 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323116 RMS 0.000555921 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821715 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) = -331.482425658 A.U. after 9 cycles Convg = 0.4036D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12346231D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.70119 -10.27069 -10.20122 -10.19850 -10.19731 Alpha occ. eigenvalues -- -10.19455 -10.19329 -1.21258 -0.85911 -0.75543 Alpha occ. eigenvalues -- -0.74559 -0.62144 -0.60853 -0.54071 -0.49494 Alpha occ. eigenvalues -- -0.48115 -0.45478 -0.44597 -0.43150 -0.39211 Alpha occ. eigenvalues -- -0.37145 -0.35775 -0.34406 -0.25872 -0.24331 Alpha virt. eigenvalues -- -0.00865 0.00362 0.08241 0.13799 0.14552 Alpha virt. eigenvalues -- 0.15979 0.17166 0.18344 0.19110 0.27235 Alpha virt. eigenvalues -- 0.29605 0.33695 0.34786 0.47714 0.49230 Alpha virt. eigenvalues -- 0.51415 0.53614 0.56677 0.58470 0.59183 Alpha virt. eigenvalues -- 0.59439 0.60116 0.60812 0.61236 0.63730 Alpha virt. eigenvalues -- 0.65683 0.66373 0.74580 0.81038 0.83177 Alpha virt. eigenvalues -- 0.84101 0.86241 0.87797 0.91405 0.92969 Alpha virt. eigenvalues -- 0.93819 0.97013 1.07425 1.08187 1.14861 Alpha virt. eigenvalues -- 1.17887 1.20842 1.22189 1.24007 1.38975 Alpha virt. eigenvalues -- 1.39691 1.40463 1.45641 1.45747 1.47895 Alpha virt. eigenvalues -- 1.48367 1.50210 1.69285 1.77650 1.80113 Alpha virt. eigenvalues -- 1.83280 1.84876 1.89640 1.94996 1.95275 Alpha virt. eigenvalues -- 1.95991 1.98625 2.05366 2.11476 2.13049 Alpha virt. eigenvalues -- 2.14397 2.19387 2.24224 2.29123 2.29488 Alpha virt. eigenvalues -- 2.31810 2.49789 2.53473 2.56180 2.65422 Alpha virt. eigenvalues -- 2.66700 2.69437 2.71304 2.73302 2.85560 Alpha virt. eigenvalues -- 3.09890 3.13470 3.40390 4.07655 4.09596 Alpha virt. eigenvalues -- 4.10766 4.31886 4.32135 4.61493 5.26601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448032 0.298551 0.492775 -0.002437 -0.041115 -0.002148 2 F 0.298551 9.085931 -0.044638 0.003069 0.000006 0.003080 3 C 0.492775 -0.044638 5.104324 0.482408 -0.034831 -0.034697 4 C -0.002437 0.003069 0.482408 4.884818 0.547685 -0.028195 5 C -0.041115 0.000006 -0.034831 0.547685 4.857756 0.546898 6 C -0.002148 0.003080 -0.034697 -0.028195 0.546898 4.878255 7 C 0.492061 -0.044399 -0.087606 -0.034892 -0.034985 0.482192 8 H -0.035968 -0.001028 0.347407 -0.043099 0.004849 0.000001 9 H 0.003461 -0.000024 -0.040828 0.358780 -0.041520 0.004879 10 H 0.000682 0.000001 0.004615 -0.043209 0.361187 -0.041209 11 H 0.003283 -0.000023 0.000456 0.004686 -0.040338 0.361316 12 H -0.035720 -0.001142 0.006573 0.000072 0.004663 -0.040109 7 8 9 10 11 12 1 C 0.492061 -0.035968 0.003461 0.000682 0.003283 -0.035720 2 F -0.044399 -0.001028 -0.000024 0.000001 -0.000023 -0.001142 3 C -0.087606 0.347407 -0.040828 0.004615 0.000456 0.006573 4 C -0.034892 -0.043099 0.358780 -0.043209 0.004686 0.000072 5 C -0.034985 0.004849 -0.041520 0.361187 -0.040338 0.004663 6 C 0.482192 0.000001 0.004879 -0.041209 0.361316 -0.040109 7 C 5.097553 0.006880 0.000407 0.004599 -0.037731 0.350768 8 H 0.006880 0.591148 -0.006185 -0.000153 0.000013 -0.000155 9 H 0.000407 -0.006185 0.598221 -0.005500 -0.000191 0.000013 10 H 0.004599 -0.000153 -0.005500 0.591146 -0.005293 -0.000149 11 H -0.037731 0.000013 -0.000191 -0.005293 0.571376 -0.005726 12 H 0.350768 -0.000155 0.000013 -0.000149 -0.005726 0.565296 Mulliken atomic charges: 1 1 C 0.378546 2 F -0.299383 3 C -0.195957 4 C -0.129685 5 C -0.130257 6 C -0.130263 7 C -0.194847 8 H 0.136289 9 H 0.128487 10 H 0.133283 11 H 0.148172 12 H 0.155615 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378546 2 F -0.299383 3 C -0.059668 4 C -0.001198 5 C 0.003026 6 C 0.017909 7 C -0.039232 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568236 2 F -0.521461 3 C -0.109962 4 C 0.040979 5 C -0.079898 6 C 0.043859 7 C -0.106932 8 H 0.040386 9 H 0.015414 10 H 0.022480 11 H 0.031247 12 H 0.055652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.568236 2 F -0.521461 3 C -0.069576 4 C 0.056393 5 C -0.057418 6 C 0.075106 7 C -0.051280 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.5258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= -0.3403 Z= 0.0000 Tot= 1.3995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1648 YY= -34.1094 ZZ= -41.9678 XY= 0.1434 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7508 YY= 4.3046 ZZ= -3.5538 XY= 0.1434 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5439 YYY= -1.8726 ZZZ= -0.0002 XYY= 5.0595 XXY= -0.7137 XXZ= 0.0001 XZZ= 8.6787 YZZ= -0.1947 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.8777 YYYY= -265.1312 ZZZZ= -41.0133 XXXY= 0.8060 XXXZ= 0.0015 YYYX= 0.8209 YYYZ= 0.0010 ZZZX= 0.0018 ZZZY= 0.0018 XXYY= -114.8106 XXZZ= -87.9406 YYZZ= -60.7982 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0858 N-N= 2.688915821715D+02 E-N=-1.312073104760D+03 KE= 3.285587341366D+02 Exact polarizability: 72.508 0.008 70.862 0.000 -0.001 21.988 Approx polarizability: 123.960 0.043 117.703 -0.001 -0.001 32.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205379 -0.000391229 -0.000000467 2 9 0.000081813 0.000351932 0.000000200 3 6 0.000109161 0.000088361 0.000000061 4 6 -0.000070616 -0.000324883 0.000000143 5 6 0.000038299 0.000362652 -0.000000120 6 6 0.000007068 -0.000247628 0.000000138 7 6 0.000129445 -0.000038533 0.000000066 8 1 0.000114385 0.000005580 0.000000001 9 1 -0.000165203 0.000129571 -0.000000002 10 1 -0.000002454 -0.000107865 -0.000000011 11 1 0.000099380 0.000119409 -0.000000007 12 1 -0.000135900 0.000052632 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391229 RMS 0.000147465 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821680 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) = -331.482425658 A.U. after 9 cycles Convg = 0.4036D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12346231D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.70119 -10.27069 -10.20122 -10.19850 -10.19731 Alpha occ. eigenvalues -- -10.19455 -10.19329 -1.21258 -0.85911 -0.75543 Alpha occ. eigenvalues -- -0.74559 -0.62144 -0.60853 -0.54071 -0.49494 Alpha occ. eigenvalues -- -0.48115 -0.45478 -0.44597 -0.43150 -0.39211 Alpha occ. eigenvalues -- -0.37145 -0.35775 -0.34406 -0.25872 -0.24331 Alpha virt. eigenvalues -- -0.00865 0.00362 0.08241 0.13799 0.14552 Alpha virt. eigenvalues -- 0.15979 0.17166 0.18344 0.19110 0.27235 Alpha virt. eigenvalues -- 0.29605 0.33695 0.34786 0.47714 0.49230 Alpha virt. eigenvalues -- 0.51415 0.53614 0.56677 0.58470 0.59183 Alpha virt. eigenvalues -- 0.59439 0.60116 0.60812 0.61236 0.63730 Alpha virt. eigenvalues -- 0.65683 0.66373 0.74580 0.81038 0.83177 Alpha virt. eigenvalues -- 0.84101 0.86241 0.87797 0.91405 0.92969 Alpha virt. eigenvalues -- 0.93819 0.97013 1.07425 1.08187 1.14861 Alpha virt. eigenvalues -- 1.17887 1.20842 1.22189 1.24007 1.38975 Alpha virt. eigenvalues -- 1.39691 1.40463 1.45641 1.45748 1.47895 Alpha virt. eigenvalues -- 1.48367 1.50210 1.69285 1.77650 1.80113 Alpha virt. eigenvalues -- 1.83280 1.84876 1.89640 1.94996 1.95275 Alpha virt. eigenvalues -- 1.95991 1.98625 2.05366 2.11476 2.13049 Alpha virt. eigenvalues -- 2.14397 2.19387 2.24224 2.29123 2.29488 Alpha virt. eigenvalues -- 2.31810 2.49789 2.53473 2.56180 2.65422 Alpha virt. eigenvalues -- 2.66700 2.69437 2.71304 2.73302 2.85560 Alpha virt. eigenvalues -- 3.09890 3.13470 3.40390 4.07655 4.09596 Alpha virt. eigenvalues -- 4.10766 4.31886 4.32135 4.61493 5.26601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448032 0.298551 0.492061 -0.002148 -0.041115 -0.002437 2 F 0.298551 9.085931 -0.044399 0.003080 0.000006 0.003069 3 C 0.492061 -0.044399 5.097553 0.482192 -0.034985 -0.034893 4 C -0.002148 0.003080 0.482192 4.878255 0.546898 -0.028195 5 C -0.041115 0.000006 -0.034985 0.546898 4.857756 0.547685 6 C -0.002437 0.003069 -0.034893 -0.028195 0.547685 4.884818 7 C 0.492775 -0.044638 -0.087606 -0.034697 -0.034831 0.482408 8 H -0.035720 -0.001142 0.350768 -0.040109 0.004663 0.000072 9 H 0.003283 -0.000023 -0.037731 0.361316 -0.040338 0.004686 10 H 0.000682 0.000001 0.004599 -0.041209 0.361187 -0.043209 11 H 0.003461 -0.000024 0.000407 0.004879 -0.041520 0.358780 12 H -0.035968 -0.001028 0.006880 0.000001 0.004849 -0.043099 7 8 9 10 11 12 1 C 0.492775 -0.035720 0.003283 0.000682 0.003461 -0.035968 2 F -0.044638 -0.001142 -0.000023 0.000001 -0.000024 -0.001028 3 C -0.087606 0.350768 -0.037731 0.004599 0.000407 0.006880 4 C -0.034697 -0.040109 0.361316 -0.041209 0.004879 0.000001 5 C -0.034831 0.004663 -0.040338 0.361187 -0.041520 0.004849 6 C 0.482408 0.000072 0.004686 -0.043209 0.358780 -0.043099 7 C 5.104323 0.006573 0.000456 0.004615 -0.040828 0.347407 8 H 0.006573 0.565296 -0.005726 -0.000149 0.000013 -0.000155 9 H 0.000456 -0.005726 0.571376 -0.005293 -0.000191 0.000013 10 H 0.004615 -0.000149 -0.005293 0.591146 -0.005500 -0.000153 11 H -0.040828 0.000013 -0.000191 -0.005500 0.598221 -0.006185 12 H 0.347407 -0.000155 0.000013 -0.000153 -0.006185 0.591148 Mulliken atomic charges: 1 1 C 0.378546 2 F -0.299383 3 C -0.194847 4 C -0.130263 5 C -0.130257 6 C -0.129685 7 C -0.195957 8 H 0.155615 9 H 0.148172 10 H 0.133283 11 H 0.128487 12 H 0.136289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378546 2 F -0.299383 3 C -0.039232 4 C 0.017909 5 C 0.003026 6 C -0.001198 7 C -0.059668 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568236 2 F -0.521461 3 C -0.106932 4 C 0.043859 5 C -0.079898 6 C 0.040979 7 C -0.109962 8 H 0.055652 9 H 0.031247 10 H 0.022480 11 H 0.015414 12 H 0.040386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.568236 2 F -0.521461 3 C -0.051280 4 C 0.075106 5 C -0.057418 6 C 0.056393 7 C -0.069576 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.5258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= 0.3403 Z= 0.0000 Tot= 1.3995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1648 YY= -34.1094 ZZ= -41.9678 XY= -0.1434 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7508 YY= 4.3046 ZZ= -3.5538 XY= -0.1434 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5439 YYY= 1.8726 ZZZ= -0.0002 XYY= 5.0595 XXY= 0.7137 XXZ= 0.0001 XZZ= 8.6787 YZZ= 0.1947 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.8777 YYYY= -265.1312 ZZZZ= -41.0133 XXXY= -0.8060 XXXZ= 0.0016 YYYX= -0.8208 YYYZ= 0.0010 ZZZX= 0.0018 ZZZY= 0.0018 XXYY= -114.8106 XXZZ= -87.9406 YYZZ= -60.7982 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= -0.0858 N-N= 2.688915821680D+02 E-N=-1.312073104778D+03 KE= 3.285587341368D+02 Exact polarizability: 72.508 -0.008 70.862 0.000 -0.001 21.988 Approx polarizability: 123.960 -0.043 117.703 -0.001 -0.001 32.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205380 0.000391583 -0.000000469 2 9 0.000081813 -0.000351948 0.000000202 3 6 0.000129398 0.000038493 0.000000054 4 6 0.000007061 0.000247817 0.000000131 5 6 0.000038299 -0.000362941 -0.000000117 6 6 -0.000070610 0.000325071 0.000000125 7 6 0.000109207 -0.000088400 0.000000060 8 1 -0.000135863 -0.000052744 0.000000011 9 1 0.000099469 -0.000119469 0.000000004 10 1 -0.000002454 0.000107860 -0.000000008 11 1 -0.000165291 -0.000129631 0.000000005 12 1 0.000114349 -0.000005691 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391583 RMS 0.000147539 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821698 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) = -331.482338390 A.U. after 7 cycles Convg = 0.7776D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12346222D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.70119 -10.27068 -10.19986 -10.19984 -10.19592 Alpha occ. eigenvalues -- -10.19592 -10.19328 -1.21257 -0.85909 -0.75542 Alpha occ. eigenvalues -- -0.74557 -0.62142 -0.60852 -0.54068 -0.49492 Alpha occ. eigenvalues -- -0.48113 -0.45477 -0.44593 -0.43151 -0.39211 Alpha occ. eigenvalues -- -0.37147 -0.35773 -0.34408 -0.25873 -0.24330 Alpha virt. eigenvalues -- -0.00864 0.00362 0.08279 0.13787 0.14569 Alpha virt. eigenvalues -- 0.15978 0.17386 0.18105 0.19096 0.27244 Alpha virt. eigenvalues -- 0.29599 0.33700 0.34780 0.47715 0.49230 Alpha virt. eigenvalues -- 0.51414 0.53620 0.56679 0.58485 0.59173 Alpha virt. eigenvalues -- 0.59427 0.60125 0.60834 0.61213 0.63727 Alpha virt. eigenvalues -- 0.65688 0.66370 0.74575 0.81073 0.83156 Alpha virt. eigenvalues -- 0.84121 0.86239 0.87788 0.91403 0.92966 Alpha virt. eigenvalues -- 0.93814 0.97008 1.07425 1.08191 1.14860 Alpha virt. eigenvalues -- 1.17887 1.20841 1.22191 1.24009 1.38975 Alpha virt. eigenvalues -- 1.39690 1.40465 1.45645 1.45747 1.47896 Alpha virt. eigenvalues -- 1.48368 1.50209 1.69286 1.77651 1.80115 Alpha virt. eigenvalues -- 1.83280 1.84877 1.89641 1.94998 1.95276 Alpha virt. eigenvalues -- 1.95990 1.98626 2.05366 2.11477 2.13049 Alpha virt. eigenvalues -- 2.14399 2.19388 2.24224 2.29124 2.29488 Alpha virt. eigenvalues -- 2.31811 2.49789 2.53474 2.56182 2.65422 Alpha virt. eigenvalues -- 2.66701 2.69438 2.71304 2.73303 2.85560 Alpha virt. eigenvalues -- 3.09891 3.13470 3.40391 4.07662 4.09597 Alpha virt. eigenvalues -- 4.10761 4.31888 4.32135 4.61494 5.26601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448002 0.298536 0.492456 -0.002291 -0.041118 -0.002291 2 F 0.298536 9.085947 -0.044517 0.003075 0.000006 0.003075 3 C 0.492456 -0.044517 5.100843 0.482290 -0.034910 -0.034793 4 C -0.002291 0.003075 0.482290 4.881437 0.547329 -0.028191 5 C -0.041118 0.000006 -0.034910 0.547329 4.857707 0.547329 6 C -0.002291 0.003075 -0.034793 -0.028191 0.547329 4.881437 7 C 0.492456 -0.044517 -0.087612 -0.034793 -0.034910 0.482291 8 H -0.035851 -0.001085 0.349185 -0.041581 0.004755 0.000037 9 H 0.003370 -0.000024 -0.039256 0.360142 -0.040929 0.004781 10 H 0.000681 0.000001 0.004607 -0.042211 0.361189 -0.042211 11 H 0.003370 -0.000024 0.000432 0.004781 -0.040929 0.360142 12 H -0.035851 -0.001085 0.006725 0.000037 0.004755 -0.041581 7 8 9 10 11 12 1 C 0.492456 -0.035851 0.003370 0.000681 0.003370 -0.035851 2 F -0.044517 -0.001085 -0.000024 0.000001 -0.000024 -0.001085 3 C -0.087612 0.349185 -0.039256 0.004607 0.000432 0.006725 4 C -0.034793 -0.041581 0.360142 -0.042211 0.004781 0.000037 5 C -0.034910 0.004755 -0.040929 0.361189 -0.040929 0.004755 6 C 0.482291 0.000037 0.004781 -0.042211 0.360142 -0.041581 7 C 5.100843 0.006725 0.000432 0.004607 -0.039256 0.349185 8 H 0.006725 0.578048 -0.005950 -0.000151 0.000013 -0.000155 9 H 0.000432 -0.005950 0.584616 -0.005395 -0.000191 0.000013 10 H 0.004607 -0.000151 -0.005395 0.591154 -0.005395 -0.000151 11 H -0.039256 0.000013 -0.000191 -0.005395 0.584617 -0.005950 12 H 0.349185 -0.000155 0.000013 -0.000151 -0.005950 0.578048 Mulliken atomic charges: 1 1 C 0.378531 2 F -0.299387 3 C -0.195451 4 C -0.130023 5 C -0.130272 6 C -0.130023 7 C -0.195451 8 H 0.146011 9 H 0.138390 10 H 0.133275 11 H 0.138390 12 H 0.146011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378531 2 F -0.299387 3 C -0.049439 4 C 0.008366 5 C 0.003002 6 C 0.008366 7 C -0.049440 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568226 2 F -0.521478 3 C -0.108475 4 C 0.042411 5 C -0.079945 6 C 0.042411 7 C -0.108475 8 H 0.048056 9 H 0.023371 10 H 0.022473 11 H 0.023371 12 H 0.048055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.568226 2 F -0.521478 3 C -0.060419 4 C 0.065782 5 C -0.057472 6 C 0.065782 7 C -0.060420 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.5235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= 0.0000 Z= -0.1056 Tot= 1.3616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1644 YY= -34.1066 ZZ= -41.9679 XY= 0.0000 XZ= 0.0315 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7515 YY= 4.3064 ZZ= -3.5549 XY= 0.0000 XZ= 0.0315 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5434 YYY= 0.0000 ZZZ= -0.1255 XYY= 5.0582 XXY= 0.0000 XXZ= -0.2122 XZZ= 8.6787 YZZ= 0.0000 YYZ= -0.1622 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.8768 YYYY= -265.1004 ZZZZ= -41.0134 XXXY= 0.0000 XXXZ= 0.1395 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0452 ZZZY= 0.0018 XXYY= -114.8014 XXZZ= -87.9405 YYZZ= -60.7967 XXYZ= 0.0003 YYXZ= 0.0683 ZZXY= 0.0000 N-N= 2.688915821698D+02 E-N=-1.312073366880D+03 KE= 3.285587206590D+02 Exact polarizability: 72.507 0.000 70.858 0.004 -0.001 21.988 Approx polarizability: 123.959 0.000 117.696 0.008 -0.001 32.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209707 0.000000183 -0.000306799 2 9 0.000083238 -0.000000009 0.000271436 3 6 0.000117225 0.000063542 0.000276286 4 6 -0.000028820 -0.000038890 0.000202190 5 6 0.000039909 -0.000000142 0.000243731 6 6 -0.000028820 0.000039090 0.000202185 7 6 0.000117277 -0.000063578 0.000276292 8 1 -0.000015951 -0.000036570 -0.000254226 9 1 -0.000027889 -0.000008574 -0.000214442 10 1 -0.000002496 -0.000000005 -0.000227976 11 1 -0.000027982 0.000008503 -0.000214445 12 1 -0.000015984 0.000036450 -0.000254232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306799 RMS 0.000152070 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.8915821698 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 268.8915821698 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) = -331.482338406 A.U. after 7 cycles Convg = 0.7648D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 **** Warning!!: The largest alpha MO coefficient is 0.12346221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 55.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.70119 -10.27068 -10.19986 -10.19984 -10.19592 Alpha occ. eigenvalues -- -10.19592 -10.19328 -1.21257 -0.85909 -0.75542 Alpha occ. eigenvalues -- -0.74557 -0.62142 -0.60852 -0.54068 -0.49492 Alpha occ. eigenvalues -- -0.48113 -0.45477 -0.44593 -0.43151 -0.39211 Alpha occ. eigenvalues -- -0.37147 -0.35773 -0.34408 -0.25873 -0.24330 Alpha virt. eigenvalues -- -0.00864 0.00362 0.08279 0.13787 0.14569 Alpha virt. eigenvalues -- 0.15978 0.17386 0.18105 0.19096 0.27244 Alpha virt. eigenvalues -- 0.29599 0.33700 0.34780 0.47715 0.49230 Alpha virt. eigenvalues -- 0.51414 0.53620 0.56679 0.58485 0.59173 Alpha virt. eigenvalues -- 0.59427 0.60125 0.60834 0.61213 0.63727 Alpha virt. eigenvalues -- 0.65688 0.66370 0.74575 0.81073 0.83156 Alpha virt. eigenvalues -- 0.84121 0.86239 0.87788 0.91403 0.92966 Alpha virt. eigenvalues -- 0.93814 0.97008 1.07425 1.08191 1.14860 Alpha virt. eigenvalues -- 1.17887 1.20841 1.22191 1.24009 1.38975 Alpha virt. eigenvalues -- 1.39690 1.40465 1.45645 1.45747 1.47896 Alpha virt. eigenvalues -- 1.48368 1.50209 1.69286 1.77651 1.80115 Alpha virt. eigenvalues -- 1.83280 1.84877 1.89641 1.94998 1.95276 Alpha virt. eigenvalues -- 1.95990 1.98626 2.05366 2.11477 2.13049 Alpha virt. eigenvalues -- 2.14399 2.19388 2.24224 2.29124 2.29488 Alpha virt. eigenvalues -- 2.31811 2.49789 2.53474 2.56182 2.65422 Alpha virt. eigenvalues -- 2.66701 2.69438 2.71304 2.73303 2.85560 Alpha virt. eigenvalues -- 3.09891 3.13470 3.40391 4.07662 4.09597 Alpha virt. eigenvalues -- 4.10761 4.31888 4.32135 4.61494 5.26601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448002 0.298536 0.492456 -0.002291 -0.041118 -0.002291 2 F 0.298536 9.085948 -0.044517 0.003075 0.000006 0.003075 3 C 0.492456 -0.044517 5.100843 0.482290 -0.034910 -0.034793 4 C -0.002291 0.003075 0.482290 4.881437 0.547329 -0.028191 5 C -0.041118 0.000006 -0.034910 0.547329 4.857707 0.547329 6 C -0.002291 0.003075 -0.034793 -0.028191 0.547329 4.881437 7 C 0.492456 -0.044517 -0.087611 -0.034793 -0.034910 0.482291 8 H -0.035851 -0.001085 0.349185 -0.041581 0.004755 0.000037 9 H 0.003370 -0.000024 -0.039256 0.360142 -0.040929 0.004781 10 H 0.000681 0.000001 0.004607 -0.042211 0.361189 -0.042211 11 H 0.003370 -0.000024 0.000432 0.004781 -0.040929 0.360142 12 H -0.035851 -0.001085 0.006725 0.000037 0.004755 -0.041581 7 8 9 10 11 12 1 C 0.492456 -0.035851 0.003370 0.000681 0.003370 -0.035851 2 F -0.044517 -0.001085 -0.000024 0.000001 -0.000024 -0.001085 3 C -0.087611 0.349185 -0.039256 0.004607 0.000432 0.006725 4 C -0.034793 -0.041581 0.360142 -0.042211 0.004781 0.000037 5 C -0.034910 0.004755 -0.040929 0.361189 -0.040929 0.004755 6 C 0.482291 0.000037 0.004781 -0.042211 0.360142 -0.041581 7 C 5.100843 0.006725 0.000432 0.004607 -0.039256 0.349185 8 H 0.006725 0.578048 -0.005950 -0.000151 0.000013 -0.000155 9 H 0.000432 -0.005950 0.584617 -0.005395 -0.000191 0.000013 10 H 0.004607 -0.000151 -0.005395 0.591153 -0.005395 -0.000151 11 H -0.039256 0.000013 -0.000191 -0.005395 0.584616 -0.005950 12 H 0.349185 -0.000155 0.000013 -0.000151 -0.005950 0.578048 Mulliken atomic charges: 1 1 C 0.378531 2 F -0.299387 3 C -0.195451 4 C -0.130023 5 C -0.130272 6 C -0.130023 7 C -0.195451 8 H 0.146011 9 H 0.138390 10 H 0.133275 11 H 0.138390 12 H 0.146011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378531 2 F -0.299387 3 C -0.049440 4 C 0.008366 5 C 0.003002 6 C 0.008366 7 C -0.049439 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.568226 2 F -0.521478 3 C -0.108475 4 C 0.042411 5 C -0.079945 6 C 0.042411 7 C -0.108475 8 H 0.048055 9 H 0.023371 10 H 0.022473 11 H 0.023371 12 H 0.048055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.568226 2 F -0.521478 3 C -0.060420 4 C 0.065782 5 C -0.057472 6 C 0.065782 7 C -0.060419 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 649.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= 0.0000 Z= 0.1056 Tot= 1.3616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1644 YY= -34.1066 ZZ= -41.9679 XY= 0.0000 XZ= -0.0315 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7515 YY= 4.3064 ZZ= -3.5549 XY= 0.0000 XZ= -0.0315 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5434 YYY= 0.0000 ZZZ= 0.1251 XYY= 5.0582 XXY= 0.0000 XXZ= 0.2124 XZZ= 8.6787 YZZ= 0.0000 YYZ= 0.1621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.8768 YYYY= -265.1004 ZZZZ= -41.0134 XXXY= 0.0000 XXXZ= -0.1364 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= -0.0416 ZZZY= 0.0018 XXYY= -114.8014 XXZZ= -87.9405 YYZZ= -60.7966 XXYZ= 0.0003 YYXZ= -0.0674 ZZXY= 0.0000 N-N= 2.688915821698D+02 E-N=-1.312073367536D+03 KE= 3.285587207350D+02 Exact polarizability: 72.507 0.000 70.858 -0.004 -0.001 21.988 Approx polarizability: 123.958 0.000 117.696 -0.009 -0.001 32.686 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209745 0.000000172 0.000305863 2 9 0.000083268 -0.000000006 -0.000271034 3 6 0.000117234 0.000063528 -0.000276172 4 6 -0.000028829 -0.000038898 -0.000201917 5 6 0.000039900 -0.000000146 -0.000243967 6 6 -0.000028817 0.000039075 -0.000201922 7 6 0.000117277 -0.000063572 -0.000276165 8 1 -0.000015945 -0.000036559 0.000254238 9 1 -0.000027891 -0.000008565 0.000214445 10 1 -0.000002490 -0.000000001 0.000227957 11 1 -0.000027976 0.000008515 0.000214443 12 1 -0.000015986 0.000036457 0.000254231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305863 RMS 0.000151978 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= 2 Difference= 4.4343193345D-05 Isotropic polarizability= 55.12 Bohr**3. 1 2 3 1 0.725075D+02 2 0.000000D+00 0.708589D+02 3 -0.375567D-03 -0.637916D-03 0.219874D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.2960794790D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.6977996769D-03 Max difference in off-diagonal hyperpolarizabilities= 7.0853529201D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.122901D+03 K= 2 block: 1 2 1 -0.271158D-05 2 0.399275D+01 0.107990D-04 K= 3 block: 1 2 3 1 0.111681D-02 2 -0.285408D-04 -0.119664D-03 3 0.214681D+01 -0.317477D-05 0.225991D-05 Full mass-weighted force constant matrix: Low frequencies --- -2.6918 -0.0007 -0.0004 -0.0002 8.6457 15.2134 Low frequencies --- 242.2849 404.8100 425.6203 Diagonal vibrational polarizability: 4.2197814 0.6475034 4.1390840 Diagonal vibrational hyperpolarizability: -11.8491419 -0.0000065 -0.0000812 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 -- 242.2849 404.8095 425.6203 Red. masses -- 5.3587 6.1772 3.1040 Frc consts -- 0.1853 0.5964 0.3313 IR Inten -- 0.1105 2.0032 0.0000 Raman Activ -- 4.1839 0.1280 0.0184 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 -0.17 0.00 -0.25 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.28 0.00 0.38 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.28 0.07 -0.24 0.00 0.00 0.00 0.22 4 6 0.00 0.00 -0.01 0.12 0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.28 0.00 0.10 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.12 0.03 0.00 0.00 0.00 0.22 7 6 0.00 0.00 -0.28 -0.07 -0.24 0.00 0.00 0.00 -0.22 8 1 0.00 0.00 -0.35 0.27 -0.37 0.00 0.00 0.00 0.44 9 1 0.00 0.00 0.07 0.27 0.11 0.00 0.00 0.00 -0.46 10 1 0.00 0.00 0.63 0.00 0.20 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.07 -0.27 0.11 0.00 0.00 0.00 0.46 12 1 0.00 0.00 -0.35 -0.27 -0.37 0.00 0.00 0.00 -0.44 4 5 6 A A A Frequencies -- 511.7093 524.6248 627.6051 Red. masses -- 2.9684 8.5624 6.5279 Frc consts -- 0.4580 1.3885 1.5149 IR Inten -- 4.9156 3.9108 0.1138 Raman Activ -- 0.2187 3.9628 4.8537 Depolar (P) -- 0.7500 0.5347 0.7500 Depolar (U) -- 0.8571 0.6968 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.31 0.29 0.00 0.00 0.00 0.12 0.00 2 9 0.00 0.00 -0.07 0.42 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 0.00 -0.08 -0.17 0.00 0.25 0.18 0.00 4 6 0.00 0.00 -0.13 -0.15 -0.16 0.00 0.27 -0.25 0.00 5 6 0.00 0.00 0.19 -0.39 0.00 0.00 0.00 -0.13 0.00 6 6 0.00 0.00 -0.13 -0.15 0.16 0.00 -0.27 -0.25 0.00 7 6 0.00 0.00 0.00 -0.08 0.17 0.00 -0.25 0.18 0.00 8 1 0.00 0.00 -0.38 -0.36 0.01 0.00 0.12 0.26 0.00 9 1 0.00 0.00 -0.49 0.05 -0.04 0.00 0.15 -0.32 0.00 10 1 0.00 0.00 0.22 -0.39 0.00 0.00 0.00 0.31 0.00 11 1 0.00 0.00 -0.49 0.05 0.04 0.00 -0.15 -0.32 0.00 12 1 0.00 0.00 -0.38 -0.36 -0.01 0.00 -0.12 0.26 0.00 7 8 9 A A A Frequencies -- 694.1734 764.9427 829.1892 Red. masses -- 2.9869 1.4328 6.1736 Frc consts -- 0.8480 0.4940 2.5009 IR Inten -- 6.4005 65.3010 20.7665 Raman Activ -- 0.0404 0.4350 12.8220 Depolar (P) -- 0.7500 0.7500 0.1092 Depolar (U) -- 0.8571 0.8571 0.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 -0.14 -0.03 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.02 0.27 0.00 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 0.06 -0.10 0.20 0.00 4 6 0.00 0.00 0.19 0.00 0.00 0.04 -0.17 0.28 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.08 0.20 0.00 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.04 -0.17 -0.28 0.00 7 6 0.00 0.00 -0.14 0.00 0.00 0.06 -0.10 -0.20 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 -0.23 -0.02 0.16 0.00 9 1 0.00 0.00 0.04 0.00 0.00 -0.48 -0.48 0.10 0.00 10 1 0.00 0.00 -0.50 0.00 0.00 -0.63 0.19 0.00 0.00 11 1 0.00 0.00 0.04 0.00 0.00 -0.48 -0.48 -0.10 0.00 12 1 0.00 0.00 -0.53 0.00 0.00 -0.23 -0.02 -0.16 0.00 10 11 12 A A A Frequencies -- 833.9547 901.5897 960.6054 Red. masses -- 1.2439 1.3789 1.3290 Frc consts -- 0.5097 0.6604 0.7226 IR Inten -- 0.0000 6.6202 0.0000 Raman Activ -- 5.6570 3.5139 0.2681 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 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 -0.07 4 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.10 5 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.10 7 6 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.07 8 1 0.00 0.00 -0.57 0.00 0.00 -0.58 0.00 0.00 0.41 9 1 0.00 0.00 -0.41 0.00 0.00 0.09 0.00 0.00 -0.57 10 1 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 11 1 0.00 0.00 0.41 0.00 0.00 0.09 0.00 0.00 0.57 12 1 0.00 0.00 0.57 0.00 0.00 -0.58 0.00 0.00 -0.41 13 14 15 A A A Frequencies -- 985.0114 1021.2515 1047.3969 Red. masses -- 1.2311 6.2470 1.9938 Frc consts -- 0.7038 3.8387 1.2887 IR Inten -- 0.1199 0.0007 2.8709 Raman Activ -- 0.0830 20.6565 8.2350 Depolar (P) -- 0.7500 0.0940 0.1046 Depolar (U) -- 0.8571 0.1718 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.19 -0.36 0.00 0.05 -0.07 0.00 4 6 0.00 0.00 -0.07 -0.02 0.04 0.00 -0.02 0.16 0.00 5 6 0.00 0.00 0.09 0.38 0.00 0.00 -0.14 0.00 0.00 6 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 -0.02 -0.16 0.00 7 6 0.00 0.00 0.02 -0.19 0.36 0.00 0.05 0.07 0.00 8 1 0.00 0.00 -0.22 -0.14 -0.40 0.00 0.41 -0.29 0.00 9 1 0.00 0.00 0.52 0.00 0.04 0.00 0.27 0.34 0.00 10 1 0.00 0.00 -0.58 0.39 0.00 0.00 -0.16 0.00 0.00 11 1 0.00 0.00 0.52 0.00 -0.04 0.00 0.27 -0.34 0.00 12 1 0.00 0.00 -0.22 -0.14 0.40 0.00 0.41 0.29 0.00 16 17 18 A A A Frequencies -- 1099.5050 1187.6842 1189.4747 Red. masses -- 1.4564 1.1495 1.1092 Frc consts -- 1.0373 0.9554 0.9246 IR Inten -- 6.2107 7.5963 0.3478 Raman Activ -- 1.9314 9.5978 3.6416 Depolar (P) -- 0.7500 0.7048 0.7500 Depolar (U) -- 0.8571 0.8269 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 0.00 0.00 0.00 0.01 0.00 2 9 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 4 6 -0.06 0.05 0.00 0.03 0.05 0.00 -0.03 -0.03 0.00 5 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.07 0.00 6 6 0.06 0.05 0.00 0.03 -0.05 0.00 0.03 -0.03 0.00 7 6 -0.09 0.04 0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 8 1 0.50 -0.20 0.00 -0.44 0.27 0.00 0.14 -0.10 0.00 9 1 -0.27 -0.07 0.00 0.40 0.26 0.00 -0.39 -0.24 0.00 10 1 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.72 0.00 11 1 0.27 -0.07 0.00 0.40 -0.26 0.00 0.39 -0.24 0.00 12 1 -0.50 -0.20 0.00 -0.44 -0.27 0.00 -0.14 -0.10 0.00 19 20 21 A A A Frequencies -- 1278.9008 1335.0784 1362.7458 Red. masses -- 4.0137 1.5795 4.1983 Frc consts -- 3.8679 1.6588 4.5936 IR Inten -- 89.0028 0.1263 0.3424 Raman Activ -- 6.3000 1.0214 0.0290 Depolar (P) -- 0.1178 0.7500 0.7500 Depolar (U) -- 0.2108 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.00 0.00 0.00 0.18 0.00 0.00 0.14 0.00 2 9 -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.11 -0.03 0.00 -0.02 -0.02 0.00 0.23 -0.12 0.00 4 6 -0.10 0.09 0.00 -0.06 -0.07 0.00 -0.16 -0.08 0.00 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.26 0.00 6 6 -0.10 -0.09 0.00 0.06 -0.07 0.00 0.16 -0.08 0.00 7 6 0.11 0.03 0.00 0.02 -0.02 0.00 -0.23 -0.12 0.00 8 1 -0.21 0.18 0.00 0.39 -0.28 0.00 -0.40 0.26 0.00 9 1 -0.52 -0.14 0.00 0.43 0.21 0.00 -0.10 -0.05 0.00 10 1 -0.02 0.00 0.00 0.00 0.18 0.00 0.00 -0.48 0.00 11 1 -0.52 0.14 0.00 -0.43 0.21 0.00 0.10 -0.05 0.00 12 1 -0.21 -0.18 0.00 -0.39 -0.28 0.00 0.40 0.26 0.00 22 23 24 A A A Frequencies -- 1503.3360 1546.9316 1660.2013 Red. masses -- 2.2570 2.4413 6.4381 Frc consts -- 3.0053 3.4420 10.4551 IR Inten -- 0.9641 72.9456 9.0487 Raman Activ -- 0.3000 1.2717 9.3514 Depolar (P) -- 0.7500 0.6901 0.7500 Depolar (U) -- 0.8571 0.8167 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.17 0.00 0.00 0.00 0.37 0.00 2 9 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 3 6 -0.10 -0.05 0.00 0.07 -0.11 0.00 0.09 -0.22 0.00 4 6 0.14 -0.02 0.00 0.12 0.11 0.00 0.09 0.21 0.00 5 6 0.00 0.16 0.00 -0.11 0.00 0.00 0.00 -0.36 0.00 6 6 -0.14 -0.02 0.00 0.12 -0.11 0.00 -0.09 0.21 0.00 7 6 0.10 -0.05 0.00 0.07 0.11 0.00 -0.09 -0.22 0.00 8 1 0.12 -0.20 0.00 -0.39 0.15 0.00 -0.28 -0.02 0.00 9 1 -0.27 -0.28 0.00 -0.46 -0.21 0.00 -0.28 0.02 0.00 10 1 0.00 -0.69 0.00 -0.13 0.00 0.00 0.00 0.43 0.00 11 1 0.27 -0.28 0.00 -0.46 0.21 0.00 0.28 0.02 0.00 12 1 -0.12 -0.20 0.00 -0.39 -0.15 0.00 0.28 -0.02 0.00 25 26 27 A A A Frequencies -- 1661.0887 3189.8975 3198.9080 Red. masses -- 5.8334 1.0854 1.0896 Frc consts -- 9.4833 6.5070 6.5695 IR Inten -- 47.2462 0.1150 12.9392 Raman Activ -- 9.3961 48.0041 102.6619 Depolar (P) -- 0.7381 0.6994 0.7500 Depolar (U) -- 0.8493 0.8231 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.30 0.09 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 0.28 0.07 0.00 0.02 -0.04 0.00 -0.03 0.05 0.00 5 6 -0.14 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 6 6 0.28 -0.07 0.00 0.02 0.04 0.00 0.03 0.05 0.00 7 6 -0.30 -0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 1 0.29 -0.27 0.00 -0.07 -0.12 0.00 0.10 0.18 0.00 9 1 -0.24 -0.23 0.00 -0.27 0.47 0.00 0.33 -0.58 0.00 10 1 -0.16 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 11 1 -0.24 0.23 0.00 -0.27 -0.47 0.00 -0.33 -0.58 0.00 12 1 0.29 0.27 0.00 -0.07 0.12 0.00 -0.10 0.18 0.00 28 29 30 A A A Frequencies -- 3211.6985 3222.8712 3224.4870 Red. masses -- 1.0935 1.0940 1.0958 Frc consts -- 6.6459 6.6947 6.7131 IR Inten -- 24.2895 9.7120 0.0011 Raman Activ -- 59.0941 28.9820 282.7263 Depolar (P) -- 0.2732 0.7500 0.1282 Depolar (U) -- 0.4292 0.8571 0.2272 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 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.03 -0.05 0.00 4 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 5 6 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 0.01 0.03 0.00 0.01 0.02 0.00 0.01 0.02 0.00 7 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.03 0.05 0.00 8 1 -0.17 -0.28 0.00 -0.35 -0.58 0.00 0.32 0.52 0.00 9 1 -0.16 0.29 0.00 0.10 -0.18 0.00 -0.15 0.26 0.00 10 1 -0.75 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 11 1 -0.16 -0.29 0.00 -0.10 -0.17 0.00 -0.15 -0.26 0.00 12 1 -0.17 0.28 0.00 0.35 -0.58 0.00 0.32 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 9 and mass 18.99840 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 Molecular mass: 96.03753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 318.59141 705.604211024.19562 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27186 0.12275 0.08457 Rotational constants (GHZ): 5.66475 2.55772 1.76211 Zero-point vibrational energy 243126.5 (Joules/Mol) 58.10863 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 348.59 582.43 612.37 736.23 754.82 (Kelvin) 902.98 998.76 1100.58 1193.02 1199.87 1297.18 1382.10 1417.21 1469.35 1506.97 1581.94 1708.81 1711.39 1840.05 1920.88 1960.68 2162.96 2225.69 2388.66 2389.93 4589.55 4602.51 4620.91 4636.99 4639.31 Zero-point correction= 0.092602 (Hartree/Particle) Thermal correction to Energy= 0.097738 Thermal correction to Enthalpy= 0.098682 Thermal correction to Gibbs Free Energy= 0.063782 Sum of electronic and zero-point Energies= -331.389697 Sum of electronic and thermal Energies= -331.384561 Sum of electronic and thermal Enthalpies= -331.383617 Sum of electronic and thermal Free Energies= -331.418518 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.331 20.091 73.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.598 Rotational 0.889 2.981 26.934 Vibrational 59.554 14.129 6.922 Vibration 1 0.658 1.776 1.786 Vibration 2 0.770 1.460 0.945 Vibration 3 0.787 1.415 0.873 Vibration 4 0.867 1.224 0.629 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.459804D-29 -29.337427 -67.551923 Total V=0 0.180486D+14 13.256445 30.524092 Vib (Bot) 0.723637D-42 -42.140479 -97.032040 Vib (Bot) 1 0.808453D+00 -0.092345 -0.212633 Vib (Bot) 2 0.438742D+00 -0.357791 -0.823845 Vib (Bot) 3 0.410771D+00 -0.386400 -0.889720 Vib (Bot) 4 0.317832D+00 -0.497803 -1.146233 Vib (Bot) 5 0.306368D+00 -0.513756 -1.182968 Vib (V=0) 0.284048D+01 0.453392 1.043975 Vib (V=0) 1 0.145058D+01 0.161541 0.371961 Vib (V=0) 2 0.116520D+01 0.066401 0.152895 Vib (V=0) 3 0.114710D+01 0.059600 0.137233 Vib (V=0) 4 0.109247D+01 0.038408 0.088438 Vib (V=0) 5 0.108640D+01 0.035989 0.082867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369928D+08 7.568117 17.426233 Rotational 0.171765D+06 5.234935 12.053884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210458 0.000000174 -0.000000468 2 9 0.000083173 -0.000000006 0.000000201 3 6 0.000117054 0.000062711 0.000000058 4 6 -0.000028634 -0.000038944 0.000000137 5 6 0.000040120 -0.000000144 -0.000000118 6 6 -0.000028628 0.000039132 0.000000131 7 6 0.000117103 -0.000062747 0.000000063 8 1 -0.000016356 -0.000037104 0.000000006 9 1 -0.000027551 -0.000009206 0.000000001 10 1 -0.000001790 -0.000000003 -0.000000010 11 1 -0.000027640 0.000009145 -0.000000001 12 1 -0.000016394 0.000036992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210458 RMS 0.000052113 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000210( 1) 0.000000( 13) 0.000000( 25) 2 F 0.000083( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000117( 3) 0.000063( 15) 0.000000( 27) 4 C -0.000029( 4) -0.000039( 16) 0.000000( 28) 5 C 0.000040( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000029( 6) 0.000039( 18) 0.000000( 30) 7 C 0.000117( 7) -0.000063( 19) 0.000000( 31) 8 H -0.000016( 8) -0.000037( 20) 0.000000( 32) 9 H -0.000028( 9) -0.000009( 21) 0.000000( 33) 10 H -0.000002( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000028( 11) 0.000009( 23) 0.000000( 35) 12 H -0.000016( 12) 0.000037( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000210458 RMS 0.000052113 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 --- 0.01221 0.01581 0.02763 0.03024 0.04400 Eigenvalues --- 0.04957 0.05337 0.06167 0.06444 0.07197 Eigenvalues --- 0.08831 0.10222 0.10924 0.18125 0.18244 Eigenvalues --- 0.19476 0.20246 0.23441 0.25995 0.41915 Eigenvalues --- 0.45646 0.68828 0.69892 0.82787 0.94110 Eigenvalues --- 1.04087 1.10321 1.13913 1.27774 1.32806 Angle between quadratic step and forces= 63.32 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.76084 -0.00021 0.00000 -0.00038 -0.00037 1.76047 Y1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 4.31352 0.00008 0.00000 -0.00009 -0.00008 4.31345 Y2 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Z2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 X3 0.49192 0.00012 0.00000 0.00013 0.00014 0.49205 Y3 2.30064 0.00006 0.00000 0.00020 0.00020 2.30084 Z3 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X4 -2.14599 -0.00003 0.00000 0.00003 0.00004 -2.14595 Y4 2.28402 -0.00004 0.00000 0.00004 0.00004 2.28406 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 -3.46956 0.00004 0.00000 0.00025 0.00026 -3.46930 Y5 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 Z5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X6 -2.14592 -0.00003 0.00000 0.00003 0.00004 -2.14587 Y6 -2.28410 0.00004 0.00000 -0.00004 -0.00004 -2.28413 Z6 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X7 0.49199 0.00012 0.00000 0.00013 0.00014 0.49213 Y7 -2.30063 -0.00006 0.00000 -0.00020 -0.00020 -2.30083 Z7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 X8 1.56558 -0.00002 0.00000 0.00032 0.00033 1.56591 Y8 4.04788 -0.00004 0.00000 -0.00007 -0.00007 4.04781 Z8 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X9 -3.16547 -0.00003 0.00000 -0.00054 -0.00053 -3.16601 Y9 4.06625 -0.00001 0.00000 -0.00027 -0.00027 4.06598 Z9 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X10 -5.52192 0.00000 0.00000 0.00024 0.00025 -5.52168 Y10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Z10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 X11 -3.16534 -0.00003 0.00000 -0.00054 -0.00053 -3.16587 Y11 -4.06636 0.00001 0.00000 0.00027 0.00027 -4.06609 Z11 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 X12 1.56572 -0.00002 0.00000 0.00032 0.00033 1.56604 Y12 -4.04782 0.00004 0.00000 0.00007 0.00007 -4.04775 Z12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-8.121293D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 18:48:09 2010.