Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124476/Gau-2268.inp" -scrdir="/scratch/webmo-13362/124476/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2269. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- 1. Biphenyl ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.39622 B2 1.39622 B3 1.39451 B4 1.40264 B5 1.39451 B6 1.08663 B7 1.47668 B8 1.40264 B9 1.39451 B10 1.39622 B11 1.39622 B12 1.39451 B13 1.08663 B14 1.08581 B15 1.08547 B16 1.08581 B17 1.08663 B18 1.08663 B19 1.08581 B20 1.08547 B21 1.08581 A1 119.6296 A2 120.16548 A3 120.69118 A4 120.16548 A5 119.97734 A6 120.67146 A7 120.67146 A8 120.69118 A9 120.16548 A10 119.6296 A11 120.16548 A12 119.97734 A13 120.06685 A14 120.1852 A15 119.76519 A16 119.31269 A17 119.31269 A18 119.76519 A19 120.1852 A20 120.06685 D1 0.01094 D2 -0.02205 D3 0.01094 D4 178.39034 D5 -179.98899 D6 -136.67833 D7 -179.98899 D8 -0.02205 D9 0.01094 D10 0.01094 D11 178.39034 D12 179.43698 D13 -179.98906 D14 -179.44983 D15 -178.41183 D16 -178.41183 D17 -179.44983 D18 -179.98906 D19 179.43698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,6) 1.3945 estimate D2E/DX2 ! ! R3 R(1,22) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,21) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.3945 estimate D2E/DX2 ! ! R7 R(3,20) 1.0858 estimate D2E/DX2 ! ! R8 R(4,5) 1.4026 estimate D2E/DX2 ! ! R9 R(4,19) 1.0866 estimate D2E/DX2 ! ! R10 R(5,6) 1.4026 estimate D2E/DX2 ! ! R11 R(5,8) 1.4767 estimate D2E/DX2 ! ! R12 R(6,7) 1.0866 estimate D2E/DX2 ! ! R13 R(8,9) 1.4026 estimate D2E/DX2 ! ! R14 R(8,13) 1.4026 estimate D2E/DX2 ! ! R15 R(9,10) 1.3945 estimate D2E/DX2 ! ! R16 R(9,18) 1.0866 estimate D2E/DX2 ! ! R17 R(10,11) 1.3962 estimate D2E/DX2 ! ! R18 R(10,17) 1.0858 estimate D2E/DX2 ! ! R19 R(11,12) 1.3962 estimate D2E/DX2 ! ! R20 R(11,16) 1.0855 estimate D2E/DX2 ! ! R21 R(12,13) 1.3945 estimate D2E/DX2 ! ! R22 R(12,15) 1.0858 estimate D2E/DX2 ! ! R23 R(13,14) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1655 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.0668 estimate D2E/DX2 ! ! A3 A(6,1,22) 119.7652 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6296 estimate D2E/DX2 ! ! A5 A(1,2,21) 120.1852 estimate D2E/DX2 ! ! A6 A(3,2,21) 120.1852 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1655 estimate D2E/DX2 ! ! A8 A(2,3,20) 120.0668 estimate D2E/DX2 ! ! A9 A(4,3,20) 119.7652 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6912 estimate D2E/DX2 ! ! A11 A(3,4,19) 119.9773 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.3127 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.6571 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.6715 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.6715 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6912 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.9773 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.3127 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.6715 estimate D2E/DX2 ! ! A20 A(5,8,13) 120.6715 estimate D2E/DX2 ! ! A21 A(9,8,13) 118.6571 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.6912 estimate D2E/DX2 ! ! A23 A(8,9,18) 119.3127 estimate D2E/DX2 ! ! A24 A(10,9,18) 119.9773 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.1655 estimate D2E/DX2 ! ! A26 A(9,10,17) 119.7652 estimate D2E/DX2 ! ! A27 A(11,10,17) 120.0668 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.6296 estimate D2E/DX2 ! ! A29 A(10,11,16) 120.1852 estimate D2E/DX2 ! ! A30 A(12,11,16) 120.1852 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.1655 estimate D2E/DX2 ! ! A32 A(11,12,15) 120.0668 estimate D2E/DX2 ! ! A33 A(13,12,15) 119.7652 estimate D2E/DX2 ! ! A34 A(8,13,12) 120.6912 estimate D2E/DX2 ! ! A35 A(8,13,14) 119.3127 estimate D2E/DX2 ! ! A36 A(12,13,14) 119.9773 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0109 estimate D2E/DX2 ! ! D2 D(6,1,2,21) -179.9891 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 179.437 estimate D2E/DX2 ! ! D4 D(22,1,2,21) -0.563 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0221 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 178.3903 estimate D2E/DX2 ! ! D7 D(22,1,6,5) -179.4498 estimate D2E/DX2 ! ! D8 D(22,1,6,7) -1.0374 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0109 estimate D2E/DX2 ! ! D10 D(1,2,3,20) 179.437 estimate D2E/DX2 ! ! D11 D(21,2,3,4) -179.9891 estimate D2E/DX2 ! ! D12 D(21,2,3,20) -0.563 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0221 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 178.3903 estimate D2E/DX2 ! ! D15 D(20,3,4,5) -179.4498 estimate D2E/DX2 ! ! D16 D(20,3,4,19) -1.0374 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.011 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.989 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -178.4118 estimate D2E/DX2 ! ! D20 D(19,4,5,8) 1.5882 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.011 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -178.4118 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -179.989 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 1.5882 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 43.3217 estimate D2E/DX2 ! ! D26 D(4,5,8,13) -136.6783 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -136.6783 estimate D2E/DX2 ! ! D28 D(6,5,8,13) 43.3217 estimate D2E/DX2 ! ! D29 D(5,8,9,10) -179.989 estimate D2E/DX2 ! ! D30 D(5,8,9,18) 1.5882 estimate D2E/DX2 ! ! D31 D(13,8,9,10) 0.011 estimate D2E/DX2 ! ! D32 D(13,8,9,18) -178.4118 estimate D2E/DX2 ! ! D33 D(5,8,13,12) -179.989 estimate D2E/DX2 ! ! D34 D(5,8,13,14) 1.5882 estimate D2E/DX2 ! ! D35 D(9,8,13,12) 0.011 estimate D2E/DX2 ! ! D36 D(9,8,13,14) -178.4118 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.0221 estimate D2E/DX2 ! ! D38 D(8,9,10,17) -179.4498 estimate D2E/DX2 ! ! D39 D(18,9,10,11) 178.3903 estimate D2E/DX2 ! ! D40 D(18,9,10,17) -1.0374 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.0109 estimate D2E/DX2 ! ! D42 D(9,10,11,16) -179.9891 estimate D2E/DX2 ! ! D43 D(17,10,11,12) 179.437 estimate D2E/DX2 ! ! D44 D(17,10,11,16) -0.563 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 0.0109 estimate D2E/DX2 ! ! D46 D(10,11,12,15) 179.437 estimate D2E/DX2 ! ! D47 D(16,11,12,13) -179.9891 estimate D2E/DX2 ! ! D48 D(16,11,12,15) -0.563 estimate D2E/DX2 ! ! D49 D(11,12,13,8) -0.0221 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 178.3903 estimate D2E/DX2 ! ! D51 D(15,12,13,8) -179.4498 estimate D2E/DX2 ! ! D52 D(15,12,13,14) -1.0374 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396222 3 6 0 1.213652 0.000000 2.086502 4 6 0 2.418830 0.000230 1.384933 5 6 0 2.430734 0.000000 -0.017658 6 6 0 1.205661 -0.000230 -0.700739 7 1 0 1.202274 -0.026670 -1.787040 8 6 0 3.707183 0.000000 -0.760128 9 6 0 4.767049 -0.827550 -0.361069 10 6 0 5.972723 -0.827712 -1.061785 11 6 0 6.137916 0.000000 -2.174008 12 6 0 5.089458 0.827712 -2.580289 13 6 0 3.884293 0.827550 -1.878697 14 1 0 3.079587 1.491943 -2.181664 15 1 0 5.213363 1.480947 -3.438726 16 1 0 7.076206 0.000000 -2.719782 17 1 0 6.780169 -1.480947 -0.745085 18 1 0 4.632561 -1.491943 0.488198 19 1 0 3.361411 0.026670 1.924934 20 1 0 1.221961 0.009234 3.172241 21 1 0 -0.938290 0.000000 1.941996 22 1 0 -0.939660 -0.009234 -0.544002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396222 0.000000 3 C 2.413802 1.396222 0.000000 4 C 2.787253 2.418856 1.394508 0.000000 5 C 2.430798 2.812032 2.430798 1.402642 0.000000 6 C 1.394508 2.418856 2.787253 2.412843 1.402642 7 H 2.153993 3.402842 3.873650 3.397373 2.154190 8 C 3.784310 4.288712 3.784310 2.502227 1.476680 9 C 4.851800 5.147589 4.393413 3.041032 2.502227 10 C 6.122575 6.511554 5.765898 4.393413 3.784310 11 C 6.511554 7.100744 6.511554 5.147589 4.288712 12 C 5.765898 6.511554 6.122575 4.851800 3.784310 13 C 4.393413 5.147589 4.851800 3.671964 2.502227 14 H 4.058252 4.950861 4.891304 3.922043 2.707365 15 H 6.418505 7.262857 6.979903 5.767983 4.651875 16 H 7.580891 8.186219 7.580891 6.208046 5.374187 17 H 6.979903 7.262857 6.418505 5.074657 4.651875 18 H 4.891304 4.950861 4.058252 2.816260 2.707365 19 H 3.873650 3.402842 2.153993 1.086628 2.154190 20 H 3.399469 2.155810 1.085810 2.151057 3.411257 21 H 2.156788 1.085475 2.156788 3.403024 3.897507 22 H 1.085810 2.155810 3.399469 3.873026 3.411257 6 7 8 9 10 6 C 0.000000 7 H 1.086628 0.000000 8 C 2.502227 2.707365 0.000000 9 C 3.671964 3.922043 1.402642 0.000000 10 C 4.851800 4.891304 2.430798 1.394508 0.000000 11 C 5.147589 4.950861 2.812032 2.418856 1.396222 12 C 4.393413 4.058252 2.430798 2.787253 2.413802 13 C 3.041032 2.816260 1.402642 2.412843 2.787253 14 H 2.816260 2.446675 2.154190 3.397373 3.873650 15 H 5.074657 4.592365 3.411257 3.873026 3.399469 16 H 6.208046 5.947588 3.897507 3.403024 2.156788 17 H 5.767983 5.857773 3.411257 2.151057 1.085810 18 H 3.922043 4.369279 2.154190 1.086628 2.153993 19 H 3.397373 4.294586 2.707365 2.816260 4.058252 20 H 3.873026 4.959450 4.651875 5.074657 6.418505 21 H 3.403024 4.299817 5.374187 6.208046 7.580891 22 H 2.151057 2.476556 4.651875 5.767983 6.979903 11 12 13 14 15 11 C 0.000000 12 C 1.396222 0.000000 13 C 2.418856 1.394508 0.000000 14 H 3.402842 2.153993 1.086628 0.000000 15 H 2.155810 1.085810 2.151057 2.476556 0.000000 16 H 1.085475 2.156788 3.403024 4.299817 2.486015 17 H 2.155810 3.399469 3.873026 4.959450 4.299233 18 H 3.402842 3.873650 3.397373 4.294586 4.959450 19 H 4.950861 4.891304 3.922043 4.369279 5.857773 20 H 7.262857 6.979903 5.767983 5.857773 7.861433 21 H 8.186219 7.580891 6.208046 5.947588 8.305914 22 H 7.262857 6.418505 5.074657 4.592365 6.961305 16 17 18 19 20 16 H 0.000000 17 H 2.486015 0.000000 18 H 4.299817 2.476556 0.000000 19 H 5.947588 4.592365 2.446675 0.000000 20 H 8.305914 6.961305 4.592365 2.476556 0.000000 21 H 9.271694 8.305914 5.947588 4.299817 2.486015 22 H 8.305914 7.861433 5.857773 4.959450 4.299233 21 22 21 H 0.000000 22 H 2.486015 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445267 -1.121761 -2.848356 2 6 0 0.000000 0.000000 -3.550372 3 6 0 0.445267 1.121761 -2.848356 4 6 0 0.445304 1.121230 -1.453848 5 6 0 0.000000 0.000000 -0.738340 6 6 0 -0.445304 -1.121230 -1.453848 7 1 0 -0.816937 -1.985820 -0.910587 8 6 0 0.000000 0.000000 0.738340 9 6 0 -0.445304 1.121230 1.453848 10 6 0 -0.445267 1.121761 2.848356 11 6 0 0.000000 0.000000 3.550372 12 6 0 0.445267 -1.121761 2.848356 13 6 0 0.445304 -1.121230 1.453848 14 1 0 0.816937 -1.985820 0.910587 15 1 0 0.801642 -1.994548 3.387080 16 1 0 0.000000 0.000000 4.635847 17 1 0 -0.801642 1.994548 3.387080 18 1 0 -0.816937 1.985820 0.910587 19 1 0 0.816937 1.985820 -0.910587 20 1 0 0.801642 1.994548 -3.387080 21 1 0 0.000000 0.000000 -4.635847 22 1 0 -0.801642 -1.994548 -3.387080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8553318 0.5471134 0.4803608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.7308371143 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.24D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.52D-07 NBFU= 99 99 92 92 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (A) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (A) (B2) (B3) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B1) (B3) (B1) (B2) (A) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B2) (B1) (B3) (A) (B2) (B3) (B1) (B3) (B1) (A) (A) (B3) (B1) (B2) (A) (B2) (B1) (B2) (A) (B1) (B1) (B3) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B1) (B2) (B3) (B3) (B1) (B2) (A) (B3) (B2) (A) (B1) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B1) (A) (B3) (B2) (A) (B1) (B3) (A) (B1) (B2) (B1) (B3) (A) (B2) (B1) (B3) (B2) (A) (B1) (B3) (A) (B1) (B3) (B2) (B3) (A) (B1) (B1) (A) (B2) (A) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B3) (B1) (B1) (B3) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (B1) (A) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B1) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B2) (B3) (B1) (A) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B3) (A) (B2) (B1) (B2) (A) (B1) (B3) (A) (B1) (B2) (B1) (B3) (A) (B2) (B3) (B2) (B2) (B3) (B2) (A) (B1) (A) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (A) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B1) (A) (B2) (A) (B1) (B3) (B1) (B2) (A) (B3) (B2) (A) (B1) (B3) (B1) (B3) (A) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (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. SCF Done: E(RB3LYP) = -463.434980494 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B2) Virtual (B3) (B1) (A) (A) (B2) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B1) (B3) (A) (B1) (B2) (B2) (B3) (B3) (A) (B2) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B3) (B1) (A) (B3) (B3) (A) (B1) (B2) (B1) (B3) (B2) (B3) (A) (B1) (B2) (B2) (A) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (A) (B3) (B2) (B2) (B1) (B3) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (A) (B3) (B1) (A) (B2) (B3) (B1) (B2) (B1) (A) (B3) (B1) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B1) (A) (B3) (B3) (B2) (A) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (A) (B2) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B3) (B2) (B1) (B2) (A) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (A) (B3) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B1) (B2) (B3) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (B1) (A) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B2) (B3) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (A) (B1) (B2) (A) (B3) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B2) (B1) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B1) (B1) (A) (B2) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18840 -10.18806 -10.17929 -10.17929 -10.17920 Alpha occ. eigenvalues -- -10.17920 -10.17813 -10.17813 -10.17810 -10.17809 Alpha occ. eigenvalues -- -10.17787 -10.17787 -0.87537 -0.85233 -0.78368 Alpha occ. eigenvalues -- -0.75580 -0.74864 -0.72604 -0.63020 -0.62416 Alpha occ. eigenvalues -- -0.59831 -0.58299 -0.53751 -0.50484 -0.47544 Alpha occ. eigenvalues -- -0.47075 -0.44751 -0.44580 -0.43069 -0.42627 Alpha occ. eigenvalues -- -0.42448 -0.38209 -0.37321 -0.36591 -0.35773 Alpha occ. eigenvalues -- -0.34394 -0.34374 -0.28153 -0.26113 -0.26054 Alpha occ. eigenvalues -- -0.23548 Alpha virt. eigenvalues -- -0.04047 -0.01998 -0.01993 0.00055 0.00667 Alpha virt. eigenvalues -- 0.01017 0.01856 0.02904 0.02972 0.04347 Alpha virt. eigenvalues -- 0.04537 0.04868 0.05278 0.05773 0.06856 Alpha virt. eigenvalues -- 0.07691 0.08029 0.09029 0.09600 0.10078 Alpha virt. eigenvalues -- 0.11292 0.11440 0.11551 0.11689 0.12785 Alpha virt. eigenvalues -- 0.12843 0.13582 0.14348 0.15250 0.15315 Alpha virt. eigenvalues -- 0.15747 0.15955 0.16082 0.16581 0.16920 Alpha virt. eigenvalues -- 0.18034 0.18418 0.19199 0.20014 0.20061 Alpha virt. eigenvalues -- 0.20062 0.20130 0.20278 0.20791 0.21635 Alpha virt. eigenvalues -- 0.21932 0.22316 0.22647 0.22719 0.23412 Alpha virt. eigenvalues -- 0.23677 0.23901 0.25236 0.25464 0.25635 Alpha virt. eigenvalues -- 0.26158 0.27007 0.27038 0.27945 0.28957 Alpha virt. eigenvalues -- 0.29085 0.29713 0.30100 0.30789 0.30921 Alpha virt. eigenvalues -- 0.32256 0.32520 0.33059 0.35431 0.36769 Alpha virt. eigenvalues -- 0.37528 0.42236 0.44977 0.48330 0.49165 Alpha virt. eigenvalues -- 0.49722 0.50201 0.50218 0.50693 0.51553 Alpha virt. eigenvalues -- 0.51896 0.52003 0.52113 0.53982 0.54356 Alpha virt. eigenvalues -- 0.55086 0.55437 0.55508 0.55993 0.57354 Alpha virt. eigenvalues -- 0.57761 0.58822 0.59726 0.61481 0.61813 Alpha virt. eigenvalues -- 0.62863 0.62978 0.63447 0.63785 0.63871 Alpha virt. eigenvalues -- 0.64236 0.65365 0.65690 0.66340 0.67014 Alpha virt. eigenvalues -- 0.67591 0.69548 0.70638 0.70956 0.72159 Alpha virt. eigenvalues -- 0.72172 0.73927 0.74226 0.75240 0.75629 Alpha virt. eigenvalues -- 0.76350 0.76561 0.77380 0.78884 0.78903 Alpha virt. eigenvalues -- 0.79658 0.79814 0.80361 0.81062 0.81303 Alpha virt. eigenvalues -- 0.81766 0.82099 0.82234 0.83037 0.83717 Alpha virt. eigenvalues -- 0.86327 0.86969 0.87439 0.87937 0.91568 Alpha virt. eigenvalues -- 0.91628 0.92962 0.93124 0.97577 0.97807 Alpha virt. eigenvalues -- 1.03000 1.03662 1.03796 1.08546 1.08795 Alpha virt. eigenvalues -- 1.12156 1.13257 1.15036 1.15801 1.16331 Alpha virt. eigenvalues -- 1.18874 1.19331 1.19965 1.22609 1.23477 Alpha virt. eigenvalues -- 1.24341 1.27088 1.29155 1.29495 1.30975 Alpha virt. eigenvalues -- 1.31003 1.32032 1.34116 1.34238 1.34693 Alpha virt. eigenvalues -- 1.35455 1.37122 1.38470 1.39533 1.40839 Alpha virt. eigenvalues -- 1.42038 1.42664 1.45002 1.47663 1.48371 Alpha virt. eigenvalues -- 1.49974 1.54031 1.54058 1.54896 1.55470 Alpha virt. eigenvalues -- 1.55911 1.58613 1.59532 1.60330 1.62269 Alpha virt. eigenvalues -- 1.67155 1.67362 1.67921 1.72208 1.72634 Alpha virt. eigenvalues -- 1.76781 1.76881 1.77924 1.78531 1.81077 Alpha virt. eigenvalues -- 1.92123 1.95664 1.96075 1.96551 1.99511 Alpha virt. eigenvalues -- 2.00968 2.11305 2.12009 2.22003 2.22510 Alpha virt. eigenvalues -- 2.23436 2.23619 2.32753 2.33316 2.34105 Alpha virt. eigenvalues -- 2.34123 2.47479 2.49634 2.54583 2.63695 Alpha virt. eigenvalues -- 2.64515 2.65860 2.65930 2.66055 2.66245 Alpha virt. eigenvalues -- 2.66723 2.72720 2.73700 2.74139 2.74963 Alpha virt. eigenvalues -- 2.75489 2.75559 2.76381 2.82172 2.83598 Alpha virt. eigenvalues -- 2.84305 2.84682 2.85821 2.87163 2.87456 Alpha virt. eigenvalues -- 2.89646 2.90424 2.91271 2.95455 2.98015 Alpha virt. eigenvalues -- 3.00474 3.01481 3.07307 3.07395 3.09415 Alpha virt. eigenvalues -- 3.09550 3.10283 3.11941 3.14469 3.17343 Alpha virt. eigenvalues -- 3.18550 3.18917 3.21178 3.22534 3.25968 Alpha virt. eigenvalues -- 3.26635 3.26822 3.27928 3.28317 3.29699 Alpha virt. eigenvalues -- 3.30002 3.32387 3.34164 3.34297 3.34298 Alpha virt. eigenvalues -- 3.35173 3.37552 3.38834 3.42172 3.44688 Alpha virt. eigenvalues -- 3.46910 3.48039 3.49877 3.50053 3.52880 Alpha virt. eigenvalues -- 3.52914 3.53890 3.54429 3.56457 3.57564 Alpha virt. eigenvalues -- 3.58469 3.58909 3.59943 3.60688 3.60774 Alpha virt. eigenvalues -- 3.63188 3.63533 3.65069 3.68629 3.70340 Alpha virt. eigenvalues -- 3.71242 3.73507 3.73739 3.75272 3.75848 Alpha virt. eigenvalues -- 3.76370 3.76915 3.77483 3.83092 3.84375 Alpha virt. eigenvalues -- 3.84597 3.87629 3.88574 3.89238 3.91274 Alpha virt. eigenvalues -- 3.92695 3.93300 3.93650 3.94723 3.95704 Alpha virt. eigenvalues -- 3.96954 4.00204 4.06895 4.10850 4.10950 Alpha virt. eigenvalues -- 4.15579 4.16589 4.38854 4.52639 4.53647 Alpha virt. eigenvalues -- 4.58401 4.60498 4.69177 4.78017 4.81609 Alpha virt. eigenvalues -- 4.81762 5.07664 5.28030 5.28459 23.63184 Alpha virt. eigenvalues -- 23.75917 23.92808 23.98906 23.99678 24.02061 Alpha virt. eigenvalues -- 24.07356 24.08618 24.11525 24.11750 24.13020 Alpha virt. eigenvalues -- 24.25710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.410518 0.655350 -0.214466 -0.053495 -0.394832 0.263233 2 C 0.655350 5.070195 0.655350 -0.091825 -0.324564 -0.091825 3 C -0.214466 0.655350 5.410518 0.263233 -0.394832 -0.053495 4 C -0.053495 -0.091825 0.263233 7.036103 0.405715 -1.469208 5 C -0.394832 -0.324564 -0.394832 0.405715 6.402172 0.405715 6 C 0.263233 -0.091825 -0.053495 -1.469208 0.405715 7.036103 7 H -0.032307 0.016228 0.002552 -0.003244 -0.057710 0.419142 8 C 0.094263 -0.039910 0.094263 -0.180271 -0.770335 -0.180271 9 C 0.024106 0.001738 0.020216 -0.111299 -0.180271 0.239968 10 C -0.006055 0.003276 0.011016 0.020216 0.094263 0.024106 11 C 0.003276 0.000016 0.003276 0.001738 -0.039910 0.001738 12 C 0.011016 0.003276 -0.006055 0.024106 0.094263 0.020216 13 C 0.020216 0.001738 0.024106 0.239968 -0.180271 -0.111299 14 H -0.002715 -0.000581 -0.000033 -0.009207 -0.013552 0.018183 15 H -0.000037 0.000016 -0.000132 -0.000286 0.004833 0.000164 16 H -0.000012 -0.000007 -0.000012 -0.000386 0.000231 -0.000386 17 H -0.000132 0.000016 -0.000037 0.000164 0.004833 -0.000286 18 H -0.000033 -0.000581 -0.002715 0.018183 -0.013552 -0.009207 19 H 0.002552 0.016228 -0.032307 0.419142 -0.057710 -0.003244 20 H 0.015173 -0.054279 0.397542 -0.033622 0.011834 -0.004507 21 H -0.044885 0.403247 -0.044885 0.008802 0.004667 0.008802 22 H 0.397542 -0.054279 0.015173 -0.004507 0.011834 -0.033622 7 8 9 10 11 12 1 C -0.032307 0.094263 0.024106 -0.006055 0.003276 0.011016 2 C 0.016228 -0.039910 0.001738 0.003276 0.000016 0.003276 3 C 0.002552 0.094263 0.020216 0.011016 0.003276 -0.006055 4 C -0.003244 -0.180271 -0.111299 0.020216 0.001738 0.024106 5 C -0.057710 -0.770335 -0.180271 0.094263 -0.039910 0.094263 6 C 0.419142 -0.180271 0.239968 0.024106 0.001738 0.020216 7 H 0.576692 -0.013552 -0.009207 -0.000033 -0.000581 -0.002715 8 C -0.013552 6.402172 0.405715 -0.394832 -0.324564 -0.394832 9 C -0.009207 0.405715 7.036103 0.263233 -0.091825 -0.053495 10 C -0.000033 -0.394832 0.263233 5.410518 0.655350 -0.214466 11 C -0.000581 -0.324564 -0.091825 0.655350 5.070195 0.655350 12 C -0.002715 -0.394832 -0.053495 -0.214466 0.655350 5.410518 13 C 0.018183 0.405715 -1.469208 -0.053495 -0.091825 0.263233 14 H 0.001131 -0.057710 -0.003244 0.002552 0.016228 -0.032307 15 H 0.000062 0.011834 -0.004507 0.015173 -0.054279 0.397542 16 H 0.000000 0.004667 0.008802 -0.044885 0.403247 -0.044885 17 H 0.000001 0.011834 -0.033622 0.397542 -0.054279 0.015173 18 H 0.000116 -0.057710 0.419142 -0.032307 0.016228 0.002552 19 H -0.000444 -0.013552 0.018183 -0.002715 -0.000581 -0.000033 20 H 0.000099 0.004833 0.000164 -0.000037 0.000016 -0.000132 21 H -0.000395 0.000231 -0.000386 -0.000012 -0.000007 -0.000012 22 H -0.006371 0.004833 -0.000286 -0.000132 0.000016 -0.000037 13 14 15 16 17 18 1 C 0.020216 -0.002715 -0.000037 -0.000012 -0.000132 -0.000033 2 C 0.001738 -0.000581 0.000016 -0.000007 0.000016 -0.000581 3 C 0.024106 -0.000033 -0.000132 -0.000012 -0.000037 -0.002715 4 C 0.239968 -0.009207 -0.000286 -0.000386 0.000164 0.018183 5 C -0.180271 -0.013552 0.004833 0.000231 0.004833 -0.013552 6 C -0.111299 0.018183 0.000164 -0.000386 -0.000286 -0.009207 7 H 0.018183 0.001131 0.000062 0.000000 0.000001 0.000116 8 C 0.405715 -0.057710 0.011834 0.004667 0.011834 -0.057710 9 C -1.469208 -0.003244 -0.004507 0.008802 -0.033622 0.419142 10 C -0.053495 0.002552 0.015173 -0.044885 0.397542 -0.032307 11 C -0.091825 0.016228 -0.054279 0.403247 -0.054279 0.016228 12 C 0.263233 -0.032307 0.397542 -0.044885 0.015173 0.002552 13 C 7.036103 0.419142 -0.033622 0.008802 -0.004507 -0.003244 14 H 0.419142 0.576692 -0.006371 -0.000395 0.000099 -0.000444 15 H -0.033622 -0.006371 0.591523 -0.005887 -0.000413 0.000099 16 H 0.008802 -0.000395 -0.005887 0.592422 -0.005887 -0.000395 17 H -0.004507 0.000099 -0.000413 -0.005887 0.591523 -0.006371 18 H -0.003244 -0.000444 0.000099 -0.000395 -0.006371 0.576692 19 H -0.009207 0.000116 0.000001 0.000000 0.000062 0.001131 20 H -0.000286 0.000001 0.000000 0.000000 0.000000 0.000062 21 H -0.000386 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000164 0.000062 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C 0.002552 0.015173 -0.044885 0.397542 2 C 0.016228 -0.054279 0.403247 -0.054279 3 C -0.032307 0.397542 -0.044885 0.015173 4 C 0.419142 -0.033622 0.008802 -0.004507 5 C -0.057710 0.011834 0.004667 0.011834 6 C -0.003244 -0.004507 0.008802 -0.033622 7 H -0.000444 0.000099 -0.000395 -0.006371 8 C -0.013552 0.004833 0.000231 0.004833 9 C 0.018183 0.000164 -0.000386 -0.000286 10 C -0.002715 -0.000037 -0.000012 -0.000132 11 C -0.000581 0.000016 -0.000007 0.000016 12 C -0.000033 -0.000132 -0.000012 -0.000037 13 C -0.009207 -0.000286 -0.000386 0.000164 14 H 0.000116 0.000001 0.000000 0.000062 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000062 0.000000 0.000000 0.000000 18 H 0.001131 0.000062 0.000000 0.000001 19 H 0.576692 -0.006371 -0.000395 0.000099 20 H -0.006371 0.591523 -0.005887 -0.000413 21 H -0.000395 -0.005887 0.592422 -0.005887 22 H 0.000099 -0.000413 -0.005887 0.591523 Mulliken charges: 1 1 C -0.148277 2 C -0.168824 3 C -0.148277 4 C -0.480022 5 C 0.987178 6 C -0.480022 7 H 0.092354 8 C 0.987178 9 C -0.480022 10 C -0.148277 11 C -0.168824 12 C -0.148277 13 C -0.480022 14 H 0.092354 15 H 0.084286 16 H 0.084964 17 H 0.084286 18 H 0.092354 19 H 0.092354 20 H 0.084286 21 H 0.084964 22 H 0.084286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063991 2 C -0.083860 3 C -0.063991 4 C -0.387668 5 C 0.987178 6 C -0.387668 8 C 0.987178 9 C -0.387668 10 C -0.063991 11 C -0.083860 12 C -0.063991 13 C -0.387668 Electronic spatial extent (au): = 2301.9095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4912 YY= -64.7271 ZZ= -63.1930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6874 YY= 3.0767 ZZ= 4.6108 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -12.3219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.6185 YYYY= -505.9473 ZZZZ= -2341.4687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.2285 XXZZ= -498.8848 YYZZ= -485.1465 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.997308371143D+02 E-N=-2.274057529424D+03 KE= 4.612572482062D+02 Symmetry A KE= 1.495539370249D+02 Symmetry B1 KE= 1.468197838873D+02 Symmetry B2 KE= 8.223491565427D+01 Symmetry B3 KE= 8.264861163972D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002693994 -0.000102963 0.001370950 2 6 0.002316215 0.000000000 -0.001347269 3 6 0.000140202 0.000102963 -0.003019512 4 6 -0.003567083 -0.000010783 0.000148679 5 6 -0.003687906 0.000000000 0.002145138 6 6 -0.001892771 0.000010783 0.003027144 7 1 -0.000448935 0.000176186 0.002228027 8 6 0.003687906 0.000000000 -0.002145138 9 6 0.002124384 0.001149730 -0.002628957 10 6 -0.002381895 0.001666755 -0.000834393 11 6 -0.002316215 0.000000000 0.001347269 12 6 -0.000452300 -0.001666755 0.002482954 13 6 0.003335470 -0.001149730 -0.000546866 14 1 0.001865174 -0.001294243 0.000206761 15 1 -0.000115519 -0.000891552 0.001157338 16 1 -0.001230604 0.000000000 0.000715803 17 1 -0.001063116 0.000891552 -0.000471764 18 1 0.000742400 0.001294243 -0.001723504 19 1 -0.002158639 -0.000176186 -0.000711284 20 1 -0.000062932 -0.000002587 -0.001464129 21 1 0.001230604 0.000000000 -0.000715803 22 1 0.001241566 0.000002587 0.000778555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687906 RMS 0.001613257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853843 RMS 0.001563112 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01074 0.01751 0.01751 0.02066 0.02066 Eigenvalues --- 0.02103 0.02103 0.02113 0.02113 0.02135 Eigenvalues --- 0.02135 0.02139 0.02139 0.02145 0.02145 Eigenvalues --- 0.02151 0.02151 0.02152 0.02152 0.15994 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23474 0.23474 Eigenvalues --- 0.25000 0.25000 0.34952 0.35205 0.35205 Eigenvalues --- 0.35205 0.35205 0.35301 0.35301 0.35301 Eigenvalues --- 0.35301 0.35341 0.35341 0.41709 0.41709 Eigenvalues --- 0.41858 0.41858 0.45460 0.45460 0.45775 Eigenvalues --- 0.45775 0.46317 0.46317 0.46543 0.46543 RFO step: Lambda=-6.93471332D-04 EMin= 1.07442633D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01353586 RMS(Int)= 0.00004368 Iteration 2 RMS(Cart)= 0.00007248 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 2.18D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63848 -0.00478 0.00000 -0.01051 -0.01051 2.62797 R2 2.63524 -0.00437 0.00000 -0.00938 -0.00938 2.62586 R3 2.05188 -0.00146 0.00000 -0.00414 -0.00414 2.04774 R4 2.63848 -0.00478 0.00000 -0.01051 -0.01051 2.62797 R5 2.05125 -0.00142 0.00000 -0.00402 -0.00402 2.04723 R6 2.63524 -0.00437 0.00000 -0.00938 -0.00938 2.62586 R7 2.05188 -0.00146 0.00000 -0.00414 -0.00414 2.04774 R8 2.65061 -0.00231 0.00000 -0.00492 -0.00492 2.64569 R9 2.05343 -0.00223 0.00000 -0.00632 -0.00632 2.04711 R10 2.65061 -0.00231 0.00000 -0.00492 -0.00492 2.64569 R11 2.79052 0.00485 0.00000 0.01386 0.01386 2.80438 R12 2.05343 -0.00223 0.00000 -0.00632 -0.00632 2.04711 R13 2.65061 -0.00231 0.00000 -0.00492 -0.00492 2.64569 R14 2.65061 -0.00231 0.00000 -0.00492 -0.00492 2.64569 R15 2.63524 -0.00437 0.00000 -0.00938 -0.00938 2.62586 R16 2.05343 -0.00223 0.00000 -0.00632 -0.00632 2.04711 R17 2.63848 -0.00478 0.00000 -0.01051 -0.01051 2.62797 R18 2.05188 -0.00146 0.00000 -0.00414 -0.00414 2.04774 R19 2.63848 -0.00478 0.00000 -0.01051 -0.01051 2.62797 R20 2.05125 -0.00142 0.00000 -0.00402 -0.00402 2.04723 R21 2.63524 -0.00437 0.00000 -0.00938 -0.00938 2.62586 R22 2.05188 -0.00146 0.00000 -0.00414 -0.00414 2.04774 R23 2.05343 -0.00223 0.00000 -0.00632 -0.00632 2.04711 A1 2.09728 0.00040 0.00000 0.00122 0.00122 2.09850 A2 2.09556 -0.00025 0.00000 -0.00093 -0.00093 2.09463 A3 2.09030 -0.00015 0.00000 -0.00028 -0.00027 2.09002 A4 2.08793 -0.00028 0.00000 -0.00227 -0.00227 2.08566 A5 2.09763 0.00014 0.00000 0.00114 0.00114 2.09876 A6 2.09763 0.00014 0.00000 0.00114 0.00114 2.09876 A7 2.09728 0.00040 0.00000 0.00122 0.00122 2.09850 A8 2.09556 -0.00025 0.00000 -0.00093 -0.00093 2.09463 A9 2.09030 -0.00015 0.00000 -0.00028 -0.00027 2.09002 A10 2.10646 0.00094 0.00000 0.00444 0.00444 2.11090 A11 2.09400 -0.00094 0.00000 -0.00511 -0.00511 2.08889 A12 2.08240 0.00000 0.00000 0.00071 0.00071 2.08311 A13 2.07096 -0.00240 0.00000 -0.00906 -0.00906 2.06190 A14 2.10611 0.00120 0.00000 0.00453 0.00453 2.11064 A15 2.10611 0.00120 0.00000 0.00453 0.00453 2.11064 A16 2.10646 0.00094 0.00000 0.00444 0.00444 2.11090 A17 2.09400 -0.00094 0.00000 -0.00511 -0.00511 2.08889 A18 2.08240 0.00000 0.00000 0.00071 0.00071 2.08311 A19 2.10611 0.00120 0.00000 0.00453 0.00453 2.11064 A20 2.10611 0.00120 0.00000 0.00453 0.00453 2.11064 A21 2.07096 -0.00240 0.00000 -0.00906 -0.00906 2.06190 A22 2.10646 0.00094 0.00000 0.00444 0.00444 2.11090 A23 2.08240 0.00000 0.00000 0.00071 0.00071 2.08311 A24 2.09400 -0.00094 0.00000 -0.00511 -0.00511 2.08889 A25 2.09728 0.00040 0.00000 0.00122 0.00122 2.09850 A26 2.09030 -0.00015 0.00000 -0.00028 -0.00027 2.09002 A27 2.09556 -0.00025 0.00000 -0.00093 -0.00093 2.09463 A28 2.08793 -0.00028 0.00000 -0.00227 -0.00227 2.08566 A29 2.09763 0.00014 0.00000 0.00114 0.00114 2.09876 A30 2.09763 0.00014 0.00000 0.00114 0.00114 2.09876 A31 2.09728 0.00040 0.00000 0.00122 0.00122 2.09850 A32 2.09556 -0.00025 0.00000 -0.00093 -0.00093 2.09463 A33 2.09030 -0.00015 0.00000 -0.00028 -0.00027 2.09002 A34 2.10646 0.00094 0.00000 0.00444 0.00444 2.11090 A35 2.08240 0.00000 0.00000 0.00071 0.00071 2.08311 A36 2.09400 -0.00094 0.00000 -0.00511 -0.00511 2.08889 D1 0.00019 -0.00002 0.00000 -0.00081 -0.00081 -0.00062 D2 -3.14140 -0.00002 0.00000 -0.00081 -0.00081 3.14097 D3 3.13177 0.00002 0.00000 0.00068 0.00068 3.13245 D4 -0.00983 0.00002 0.00000 0.00068 0.00068 -0.00915 D5 -0.00038 0.00003 0.00000 0.00164 0.00164 0.00126 D6 3.11350 0.00008 0.00000 0.00343 0.00343 3.11693 D7 -3.13199 0.00000 0.00000 0.00016 0.00016 -3.13183 D8 -0.01811 0.00005 0.00000 0.00194 0.00194 -0.01616 D9 0.00019 -0.00002 0.00000 -0.00081 -0.00081 -0.00062 D10 3.13177 0.00002 0.00000 0.00068 0.00068 3.13245 D11 -3.14140 -0.00002 0.00000 -0.00081 -0.00081 3.14097 D12 -0.00983 0.00002 0.00000 0.00068 0.00068 -0.00915 D13 -0.00038 0.00003 0.00000 0.00164 0.00164 0.00126 D14 3.11350 0.00008 0.00000 0.00343 0.00343 3.11693 D15 -3.13199 0.00000 0.00000 0.00016 0.00016 -3.13183 D16 -0.01811 0.00005 0.00000 0.00194 0.00194 -0.01616 D17 0.00019 -0.00002 0.00000 -0.00082 -0.00082 -0.00063 D18 -3.14140 -0.00002 0.00000 -0.00082 -0.00082 3.14097 D19 -3.11387 -0.00005 0.00000 -0.00250 -0.00251 -3.11638 D20 0.02772 -0.00005 0.00000 -0.00250 -0.00251 0.02521 D21 0.00019 -0.00002 0.00000 -0.00082 -0.00082 -0.00063 D22 -3.11387 -0.00005 0.00000 -0.00250 -0.00251 -3.11638 D23 -3.14140 -0.00002 0.00000 -0.00082 -0.00082 3.14097 D24 0.02772 -0.00005 0.00000 -0.00250 -0.00251 0.02521 D25 0.75611 -0.00020 0.00000 -0.01775 -0.01775 0.73835 D26 -2.38549 -0.00020 0.00000 -0.01775 -0.01775 -2.40324 D27 -2.38549 -0.00020 0.00000 -0.01775 -0.01775 -2.40324 D28 0.75611 -0.00020 0.00000 -0.01775 -0.01775 0.73835 D29 -3.14140 -0.00002 0.00000 -0.00082 -0.00082 3.14097 D30 0.02772 -0.00005 0.00000 -0.00250 -0.00251 0.02521 D31 0.00019 -0.00002 0.00000 -0.00082 -0.00082 -0.00063 D32 -3.11387 -0.00005 0.00000 -0.00250 -0.00251 -3.11638 D33 -3.14140 -0.00002 0.00000 -0.00082 -0.00082 3.14097 D34 0.02772 -0.00005 0.00000 -0.00250 -0.00251 0.02521 D35 0.00019 -0.00002 0.00000 -0.00082 -0.00082 -0.00063 D36 -3.11387 -0.00005 0.00000 -0.00250 -0.00251 -3.11638 D37 -0.00038 0.00003 0.00000 0.00164 0.00164 0.00126 D38 -3.13199 0.00000 0.00000 0.00016 0.00016 -3.13183 D39 3.11350 0.00008 0.00000 0.00343 0.00343 3.11693 D40 -0.01811 0.00005 0.00000 0.00194 0.00194 -0.01616 D41 0.00019 -0.00002 0.00000 -0.00081 -0.00081 -0.00062 D42 -3.14140 -0.00002 0.00000 -0.00081 -0.00081 3.14097 D43 3.13177 0.00002 0.00000 0.00068 0.00068 3.13245 D44 -0.00983 0.00002 0.00000 0.00068 0.00068 -0.00915 D45 0.00019 -0.00002 0.00000 -0.00081 -0.00081 -0.00062 D46 3.13177 0.00002 0.00000 0.00068 0.00068 3.13245 D47 -3.14140 -0.00002 0.00000 -0.00081 -0.00081 3.14097 D48 -0.00983 0.00002 0.00000 0.00068 0.00068 -0.00915 D49 -0.00038 0.00003 0.00000 0.00164 0.00164 0.00126 D50 3.11350 0.00008 0.00000 0.00343 0.00343 3.11693 D51 -3.13199 0.00000 0.00000 0.00016 0.00016 -3.13183 D52 -0.01811 0.00005 0.00000 0.00194 0.00194 -0.01616 Item Value Threshold Converged? Maximum Force 0.004854 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.040567 0.001800 NO RMS Displacement 0.013517 0.001200 NO Predicted change in Energy=-3.478427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000400 0.009686 0.006294 2 6 0 -0.001201 0.000000 1.396921 3 6 0 1.208378 -0.009686 2.083043 4 6 0 2.409321 -0.010430 1.384065 5 6 0 2.427564 0.000000 -0.015814 6 6 0 1.201714 0.010430 -0.692045 7 1 0 1.192607 -0.005203 -1.775175 8 6 0 3.710353 0.000000 -0.761972 9 6 0 4.775429 -0.815999 -0.362142 10 6 0 5.976436 -0.816793 -1.061009 11 6 0 6.139117 0.000000 -2.174707 12 6 0 5.090619 0.816793 -2.583900 13 6 0 3.889369 0.815999 -1.885450 14 1 0 3.086539 1.472620 -2.198197 15 1 0 5.211223 1.462832 -3.445478 16 1 0 7.075568 0.000000 -2.719410 17 1 0 6.784980 -1.462832 -0.739886 18 1 0 4.650369 -1.472620 0.490329 19 1 0 3.346319 0.005203 1.927472 20 1 0 1.216908 -0.008690 3.166628 21 1 0 -0.937651 0.000000 1.941624 22 1 0 -0.937278 0.008690 -0.536835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390661 0.000000 3 C 2.402597 1.390661 0.000000 4 C 2.775168 2.410578 1.389544 0.000000 5 C 2.427284 2.809754 2.427284 1.400037 0.000000 6 C 1.389544 2.410578 2.775168 2.401871 1.400037 7 H 2.143645 3.389306 3.858253 3.385443 2.149534 8 C 3.788677 4.293768 3.788677 2.509635 1.484014 9 C 4.859877 5.155225 4.399195 3.049041 2.509635 10 C 6.126598 6.514653 5.768089 4.399195 3.788677 11 C 6.514653 7.103522 6.514653 5.155225 4.293768 12 C 5.768089 6.514653 6.126598 4.859877 3.788677 13 C 4.399195 5.155225 4.859877 3.682833 2.509635 14 H 4.064998 4.962622 4.904460 3.935819 2.713974 15 H 6.417090 7.263475 6.982523 5.774570 4.653089 16 H 7.582055 8.186869 7.582055 6.213894 5.377115 17 H 6.982523 7.263475 6.417090 5.076124 4.653089 18 H 4.904460 4.962622 4.064998 2.821181 2.713974 19 H 3.858253 3.389306 2.143645 1.083282 2.149534 20 H 3.386434 2.148424 1.083619 2.144617 3.404952 21 H 2.150706 1.083347 2.150706 3.393111 3.893101 22 H 1.083619 2.148424 3.386434 3.858750 3.404952 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 C 2.509635 2.713974 0.000000 9 C 3.682833 3.935819 1.400037 0.000000 10 C 4.859877 4.904460 2.427284 1.389544 0.000000 11 C 5.155225 4.962622 2.809754 2.410578 1.390661 12 C 4.399195 4.064998 2.427284 2.775168 2.402597 13 C 3.049041 2.821181 1.400037 2.401871 2.775168 14 H 2.821181 2.439239 2.149534 3.385443 3.858253 15 H 5.076124 4.592855 3.404952 3.858750 3.386434 16 H 6.213894 5.958258 3.893101 3.393111 2.150706 17 H 5.774570 5.871213 3.404952 2.144617 1.083619 18 H 3.935819 4.386564 2.149534 1.083282 2.143645 19 H 3.385443 4.283478 2.713974 2.821181 4.064998 20 H 3.858750 4.941864 4.653089 5.076124 6.417090 21 H 3.393111 4.283996 5.377115 6.213894 7.582055 22 H 2.144617 2.463755 4.653089 5.774570 6.982523 11 12 13 14 15 11 C 0.000000 12 C 1.390661 0.000000 13 C 2.410578 1.389544 0.000000 14 H 3.389306 2.143645 1.083282 0.000000 15 H 2.148424 1.083619 2.144617 2.463755 0.000000 16 H 1.083347 2.150706 3.393111 4.283996 2.478474 17 H 2.148424 3.386434 3.858750 4.941864 4.284443 18 H 3.389306 3.858253 3.385443 4.283478 4.941864 19 H 4.962622 4.904460 3.935819 4.386564 5.871213 20 H 7.263475 6.982523 5.774570 5.871213 7.863834 21 H 8.186869 7.582055 6.213894 5.958258 8.304782 22 H 7.263475 6.417090 5.076124 4.592855 6.955488 16 17 18 19 20 16 H 0.000000 17 H 2.478474 0.000000 18 H 4.283996 2.463755 0.000000 19 H 5.958258 4.592855 2.439239 0.000000 20 H 8.304782 6.955488 4.592855 2.463755 0.000000 21 H 9.270217 8.304782 5.958258 4.283996 2.478474 22 H 8.304782 7.863834 5.871213 4.941864 4.284443 21 22 21 H 0.000000 22 H 2.478474 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434183 -1.120091 -2.851175 2 6 0 0.000000 0.000000 -3.551761 3 6 0 0.434183 1.120091 -2.851175 4 6 0 0.433355 1.120022 -1.461631 5 6 0 0.000000 0.000000 -0.742007 6 6 0 -0.433355 -1.120022 -1.461631 7 1 0 -0.794994 -1.988726 -0.924909 8 6 0 0.000000 0.000000 0.742007 9 6 0 -0.433355 1.120022 1.461631 10 6 0 -0.434183 1.120091 2.851175 11 6 0 0.000000 0.000000 3.551761 12 6 0 0.434183 -1.120091 2.851175 13 6 0 0.433355 -1.120022 1.461631 14 1 0 0.794994 -1.988726 0.924909 15 1 0 0.782255 -1.994290 3.388625 16 1 0 0.000000 0.000000 4.635108 17 1 0 -0.782255 1.994290 3.388625 18 1 0 -0.794994 1.988726 0.924909 19 1 0 0.794994 1.988726 -0.924909 20 1 0 0.782255 1.994290 -3.388625 21 1 0 0.000000 0.000000 -4.635108 22 1 0 -0.782255 -1.994290 -3.388625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8798279 0.5464487 0.4794064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.5489879652 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.17D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.13D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B2) 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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -463.435317621 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010611 0.000036713 -0.000261442 2 6 -0.000423663 0.000000000 0.000246431 3 6 0.000222010 -0.000036713 0.000138478 4 6 0.000150658 -0.000082800 -0.000219955 5 6 -0.000011851 0.000000000 0.000006893 6 6 0.000265678 0.000082800 -0.000022214 7 1 -0.000181833 0.000041665 -0.000217823 8 6 0.000011851 0.000000000 -0.000006893 9 6 -0.000221470 0.000138704 0.000098215 10 6 -0.000008392 -0.000131929 0.000228773 11 6 0.000423663 0.000000000 -0.000246431 12 6 -0.000203007 0.000131929 -0.000105808 13 6 -0.000194865 -0.000138704 0.000143954 14 1 -0.000075526 0.000161509 -0.000224626 15 1 -0.000103836 0.000118781 -0.000059714 16 1 0.000079230 0.000000000 -0.000046085 17 1 0.000000570 -0.000118781 0.000119781 18 1 0.000157915 -0.000161509 0.000176703 19 1 0.000099444 -0.000041665 0.000265747 20 1 0.000130584 0.000015240 0.000105699 21 1 -0.000079230 0.000000000 0.000046085 22 1 -0.000027318 -0.000015240 -0.000165765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423663 RMS 0.000152326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485260 RMS 0.000134285 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-04 DEPred=-3.48D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 5.0454D-01 1.6967D-01 Trust test= 9.69D-01 RLast= 5.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01748 0.01748 0.02066 0.02066 Eigenvalues --- 0.02099 0.02103 0.02112 0.02112 0.02135 Eigenvalues --- 0.02135 0.02139 0.02139 0.02145 0.02145 Eigenvalues --- 0.02150 0.02151 0.02152 0.02152 0.15757 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.21955 Eigenvalues --- 0.22000 0.22000 0.22000 0.23470 0.23538 Eigenvalues --- 0.25000 0.25000 0.34933 0.35205 0.35205 Eigenvalues --- 0.35205 0.35272 0.35301 0.35301 0.35301 Eigenvalues --- 0.35332 0.35341 0.35864 0.41710 0.41811 Eigenvalues --- 0.41811 0.41922 0.45462 0.45462 0.45774 Eigenvalues --- 0.46174 0.46317 0.46317 0.46543 0.49084 RFO step: Lambda=-1.80317442D-05 EMin= 1.03648519D-02 Quartic linear search produced a step of -0.02975. Iteration 1 RMS(Cart)= 0.01122400 RMS(Int)= 0.00003107 Iteration 2 RMS(Cart)= 0.00005145 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 8.95D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00049 0.00031 0.00048 0.00080 2.62876 R2 2.62586 0.00011 0.00028 -0.00028 -0.00001 2.62585 R3 2.04774 0.00011 0.00012 0.00007 0.00019 2.04793 R4 2.62797 0.00049 0.00031 0.00048 0.00080 2.62876 R5 2.04723 0.00009 0.00012 0.00003 0.00015 2.04738 R6 2.62586 0.00011 0.00028 -0.00028 -0.00001 2.62585 R7 2.04774 0.00011 0.00012 0.00007 0.00019 2.04793 R8 2.64569 0.00010 0.00015 -0.00010 0.00005 2.64573 R9 2.04711 0.00022 0.00019 0.00026 0.00045 2.04755 R10 2.64569 0.00010 0.00015 -0.00010 0.00005 2.64573 R11 2.80438 -0.00015 -0.00041 0.00033 -0.00009 2.80429 R12 2.04711 0.00022 0.00019 0.00026 0.00045 2.04755 R13 2.64569 0.00010 0.00015 -0.00010 0.00005 2.64573 R14 2.64569 0.00010 0.00015 -0.00010 0.00005 2.64573 R15 2.62586 0.00011 0.00028 -0.00028 -0.00001 2.62585 R16 2.04711 0.00022 0.00019 0.00026 0.00045 2.04755 R17 2.62797 0.00049 0.00031 0.00048 0.00080 2.62876 R18 2.04774 0.00011 0.00012 0.00007 0.00019 2.04793 R19 2.62797 0.00049 0.00031 0.00048 0.00080 2.62876 R20 2.04723 0.00009 0.00012 0.00003 0.00015 2.04738 R21 2.62586 0.00011 0.00028 -0.00028 -0.00001 2.62585 R22 2.04774 0.00011 0.00012 0.00007 0.00019 2.04793 R23 2.04711 0.00022 0.00019 0.00026 0.00045 2.04755 A1 2.09850 0.00003 -0.00004 0.00027 0.00023 2.09873 A2 2.09463 0.00012 0.00003 0.00065 0.00068 2.09531 A3 2.09002 -0.00015 0.00001 -0.00092 -0.00091 2.08911 A4 2.08566 -0.00016 0.00007 -0.00065 -0.00058 2.08508 A5 2.09876 0.00008 -0.00003 0.00032 0.00029 2.09905 A6 2.09876 0.00008 -0.00003 0.00032 0.00029 2.09905 A7 2.09850 0.00003 -0.00004 0.00027 0.00023 2.09873 A8 2.09463 0.00012 0.00003 0.00065 0.00068 2.09531 A9 2.09002 -0.00015 0.00001 -0.00092 -0.00091 2.08911 A10 2.11090 -0.00002 -0.00013 0.00011 -0.00003 2.11088 A11 2.08889 -0.00018 0.00015 -0.00132 -0.00117 2.08772 A12 2.08311 0.00019 -0.00002 0.00124 0.00122 2.08433 A13 2.06190 0.00014 0.00027 -0.00010 0.00017 2.06207 A14 2.11064 -0.00007 -0.00013 0.00005 -0.00008 2.11056 A15 2.11064 -0.00007 -0.00013 0.00005 -0.00008 2.11056 A16 2.11090 -0.00002 -0.00013 0.00011 -0.00003 2.11088 A17 2.08889 -0.00018 0.00015 -0.00132 -0.00117 2.08772 A18 2.08311 0.00019 -0.00002 0.00124 0.00122 2.08433 A19 2.11064 -0.00007 -0.00013 0.00005 -0.00008 2.11056 A20 2.11064 -0.00007 -0.00013 0.00005 -0.00008 2.11056 A21 2.06190 0.00014 0.00027 -0.00010 0.00017 2.06207 A22 2.11090 -0.00002 -0.00013 0.00011 -0.00003 2.11088 A23 2.08311 0.00019 -0.00002 0.00124 0.00122 2.08433 A24 2.08889 -0.00018 0.00015 -0.00132 -0.00117 2.08772 A25 2.09850 0.00003 -0.00004 0.00027 0.00023 2.09873 A26 2.09002 -0.00015 0.00001 -0.00092 -0.00091 2.08911 A27 2.09463 0.00012 0.00003 0.00065 0.00068 2.09531 A28 2.08566 -0.00016 0.00007 -0.00065 -0.00058 2.08508 A29 2.09876 0.00008 -0.00003 0.00032 0.00029 2.09905 A30 2.09876 0.00008 -0.00003 0.00032 0.00029 2.09905 A31 2.09850 0.00003 -0.00004 0.00027 0.00023 2.09873 A32 2.09463 0.00012 0.00003 0.00065 0.00068 2.09531 A33 2.09002 -0.00015 0.00001 -0.00092 -0.00091 2.08911 A34 2.11090 -0.00002 -0.00013 0.00011 -0.00003 2.11088 A35 2.08311 0.00019 -0.00002 0.00124 0.00122 2.08433 A36 2.08889 -0.00018 0.00015 -0.00132 -0.00117 2.08772 D1 -0.00062 0.00000 0.00002 0.00014 0.00016 -0.00046 D2 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D3 3.13245 0.00000 -0.00002 -0.00009 -0.00011 3.13233 D4 -0.00915 0.00000 -0.00002 -0.00009 -0.00011 -0.00926 D5 0.00126 -0.00001 -0.00005 -0.00028 -0.00033 0.00093 D6 3.11693 0.00002 -0.00010 0.00095 0.00084 3.11777 D7 -3.13183 0.00000 0.00000 -0.00006 -0.00006 -3.13190 D8 -0.01616 0.00002 -0.00006 0.00117 0.00111 -0.01506 D9 -0.00062 0.00000 0.00002 0.00014 0.00016 -0.00046 D10 3.13245 0.00000 -0.00002 -0.00009 -0.00011 3.13233 D11 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D12 -0.00915 0.00000 -0.00002 -0.00009 -0.00011 -0.00926 D13 0.00126 -0.00001 -0.00005 -0.00028 -0.00033 0.00093 D14 3.11693 0.00002 -0.00010 0.00095 0.00084 3.11777 D15 -3.13183 0.00000 0.00000 -0.00006 -0.00006 -3.13190 D16 -0.01616 0.00002 -0.00006 0.00117 0.00111 -0.01506 D17 -0.00063 0.00000 0.00002 0.00014 0.00016 -0.00046 D18 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D19 -3.11638 -0.00002 0.00007 -0.00105 -0.00097 -3.11735 D20 0.02521 -0.00002 0.00007 -0.00105 -0.00097 0.02424 D21 -0.00063 0.00000 0.00002 0.00014 0.00016 -0.00046 D22 -3.11638 -0.00002 0.00007 -0.00105 -0.00097 -3.11735 D23 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D24 0.02521 -0.00002 0.00007 -0.00105 -0.00097 0.02424 D25 0.73835 -0.00019 0.00053 -0.01806 -0.01753 0.72082 D26 -2.40324 -0.00019 0.00053 -0.01806 -0.01753 -2.42077 D27 -2.40324 -0.00019 0.00053 -0.01806 -0.01753 -2.42077 D28 0.73835 -0.00019 0.00053 -0.01806 -0.01753 0.72082 D29 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D30 0.02521 -0.00002 0.00007 -0.00105 -0.00097 0.02424 D31 -0.00063 0.00000 0.00002 0.00014 0.00016 -0.00046 D32 -3.11638 -0.00002 0.00007 -0.00105 -0.00097 -3.11735 D33 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D34 0.02521 -0.00002 0.00007 -0.00105 -0.00097 0.02424 D35 -0.00063 0.00000 0.00002 0.00014 0.00016 -0.00046 D36 -3.11638 -0.00002 0.00007 -0.00105 -0.00097 -3.11735 D37 0.00126 -0.00001 -0.00005 -0.00028 -0.00033 0.00093 D38 -3.13183 0.00000 0.00000 -0.00006 -0.00006 -3.13190 D39 3.11693 0.00002 -0.00010 0.00095 0.00084 3.11777 D40 -0.01616 0.00002 -0.00006 0.00117 0.00111 -0.01506 D41 -0.00062 0.00000 0.00002 0.00014 0.00016 -0.00046 D42 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D43 3.13245 0.00000 -0.00002 -0.00009 -0.00011 3.13233 D44 -0.00915 0.00000 -0.00002 -0.00009 -0.00011 -0.00926 D45 -0.00062 0.00000 0.00002 0.00014 0.00016 -0.00046 D46 3.13245 0.00000 -0.00002 -0.00009 -0.00011 3.13233 D47 3.14097 0.00000 0.00002 0.00014 0.00016 3.14113 D48 -0.00915 0.00000 -0.00002 -0.00009 -0.00011 -0.00926 D49 0.00126 -0.00001 -0.00005 -0.00028 -0.00033 0.00093 D50 3.11693 0.00002 -0.00010 0.00095 0.00084 3.11777 D51 -3.13183 0.00000 0.00000 -0.00006 -0.00006 -3.13190 D52 -0.01616 0.00002 -0.00006 0.00117 0.00111 -0.01506 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.037266 0.001800 NO RMS Displacement 0.011232 0.001200 NO Predicted change in Energy=-9.268166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000484 0.020415 0.006214 2 6 0 -0.001586 0.000000 1.397145 3 6 0 1.208490 -0.020415 2.083009 4 6 0 2.409388 -0.020959 1.383961 5 6 0 2.427583 0.000000 -0.015826 6 6 0 1.201838 0.020959 -0.692051 7 1 0 1.191469 0.014517 -1.775500 8 6 0 3.710333 0.000000 -0.761960 9 6 0 4.778944 -0.808297 -0.355881 10 6 0 5.980047 -0.809003 -1.054575 11 6 0 6.139503 0.000000 -2.174931 12 6 0 5.086812 0.809003 -2.590220 13 6 0 3.885664 0.808297 -1.891601 14 1 0 3.080135 1.458853 -2.210836 15 1 0 5.203592 1.449393 -3.456656 16 1 0 7.076023 0.000000 -2.719675 17 1 0 6.790923 -1.449393 -0.727727 18 1 0 4.658190 -1.458853 0.502144 19 1 0 3.346039 -0.014517 1.928621 20 1 0 1.218057 -0.027729 3.166662 21 1 0 -0.938107 0.000000 1.941889 22 1 0 -0.936740 0.027729 -0.537851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391082 0.000000 3 C 2.402919 1.391082 0.000000 4 C 2.775376 2.411101 1.389541 0.000000 5 C 2.427285 2.810223 2.427285 1.400062 0.000000 6 C 1.389541 2.411101 2.775376 2.402033 1.400062 7 H 2.143125 3.389583 3.858704 3.386263 2.150498 8 C 3.788599 4.294192 3.788599 2.509557 1.483969 9 C 4.863286 5.155571 4.395120 3.043311 2.509557 10 C 6.129305 6.515010 5.764899 4.395120 3.788599 11 C 6.515010 7.104415 6.515010 5.155571 4.294192 12 C 5.764899 6.515010 6.129305 4.863286 3.788599 13 C 4.395120 5.155571 4.863286 3.687325 2.509557 14 H 4.058161 4.964151 4.912066 3.944910 2.715170 15 H 6.411379 7.263195 6.986348 5.779367 4.652556 16 H 7.582489 8.187842 7.582489 6.214318 5.377619 17 H 6.986348 7.263195 6.411379 5.069270 4.652556 18 H 4.912066 4.964151 4.058161 2.811094 2.715170 19 H 3.858704 3.389583 2.143125 1.083518 2.150498 20 H 3.387215 2.149300 1.083720 2.144140 3.404695 21 H 2.151327 1.083428 2.151327 3.393736 3.893651 22 H 1.083720 2.149300 3.387215 3.859054 3.404695 6 7 8 9 10 6 C 0.000000 7 H 1.083518 0.000000 8 C 2.509557 2.715170 0.000000 9 C 3.687325 3.944910 1.400062 0.000000 10 C 4.863286 4.912066 2.427285 1.389541 0.000000 11 C 5.155571 4.964151 2.810223 2.411101 1.391082 12 C 4.395120 4.058161 2.427285 2.775376 2.402919 13 C 3.043311 2.811094 1.400062 2.402033 2.775376 14 H 2.811094 2.417164 2.150498 3.386263 3.858704 15 H 5.069270 4.580642 3.404695 3.859054 3.387215 16 H 6.214318 5.959836 3.893651 3.393736 2.151327 17 H 5.779367 5.881730 3.404695 2.144140 1.083720 18 H 3.944910 4.401889 2.150498 1.083518 2.143125 19 H 3.386263 4.285268 2.715170 2.811094 4.058161 20 H 3.859054 4.942414 4.652556 5.069270 6.411379 21 H 3.393736 4.284190 5.377619 6.214318 7.582489 22 H 2.144140 2.461955 4.652556 5.779367 6.986348 11 12 13 14 15 11 C 0.000000 12 C 1.391082 0.000000 13 C 2.411101 1.389541 0.000000 14 H 3.389583 2.143125 1.083518 0.000000 15 H 2.149300 1.083720 2.144140 2.461955 0.000000 16 H 1.083428 2.151327 3.393736 4.284190 2.479895 17 H 2.149300 3.387215 3.859054 4.942414 4.285981 18 H 3.389583 3.858704 3.386263 4.285268 4.942414 19 H 4.964151 4.912066 3.944910 4.401889 5.881730 20 H 7.263195 6.986348 5.779367 5.881730 7.869861 21 H 8.187842 7.582489 6.214318 5.959836 8.304546 22 H 7.263195 6.411379 5.069270 4.580642 6.945806 16 17 18 19 20 16 H 0.000000 17 H 2.479895 0.000000 18 H 4.284190 2.461955 0.000000 19 H 5.959836 4.580642 2.417164 0.000000 20 H 8.304546 6.945806 4.580642 2.461955 0.000000 21 H 9.271270 8.304546 5.959836 4.284190 2.479895 22 H 8.304546 7.869861 5.881730 4.942414 4.285981 21 22 21 H 0.000000 22 H 2.479895 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424221 -1.124074 -2.851062 2 6 0 0.000000 0.000000 -3.552207 3 6 0 0.424221 1.124074 -2.851062 4 6 0 0.423548 1.123854 -1.461521 5 6 0 0.000000 0.000000 -0.741984 6 6 0 -0.423548 -1.123854 -1.461521 7 1 0 -0.776980 -1.996793 -0.925729 8 6 0 0.000000 0.000000 0.741984 9 6 0 -0.423548 1.123854 1.461521 10 6 0 -0.424221 1.124074 2.851062 11 6 0 0.000000 0.000000 3.552207 12 6 0 0.424221 -1.124074 2.851062 13 6 0 0.423548 -1.123854 1.461521 14 1 0 0.776980 -1.996793 0.925729 15 1 0 0.764783 -2.001878 3.387649 16 1 0 0.000000 0.000000 4.635635 17 1 0 -0.764783 2.001878 3.387649 18 1 0 -0.776980 1.996793 0.925729 19 1 0 0.776980 1.996793 -0.925729 20 1 0 0.764783 2.001878 -3.387649 21 1 0 0.000000 0.000000 -4.635635 22 1 0 -0.764783 -2.001878 -3.387649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8788988 0.5470514 0.4789014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.5345377588 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.13D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.11D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B2) 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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -463.435330134 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037256 0.000006280 -0.000023200 2 6 -0.000141071 0.000000000 0.000082057 3 6 0.000001748 -0.000006280 0.000043854 4 6 0.000043306 -0.000130592 -0.000081392 5 6 0.000204351 0.000000000 -0.000118865 6 6 0.000092159 0.000130592 0.000002596 7 1 -0.000088662 -0.000034313 -0.000015296 8 6 -0.000204351 0.000000000 0.000118865 9 6 -0.000040478 0.000128359 0.000086253 10 6 0.000034113 -0.000022030 0.000017796 11 6 0.000141071 0.000000000 -0.000082057 12 6 0.000001396 0.000022030 -0.000038450 13 6 -0.000094987 -0.000128359 -0.000007458 14 1 0.000050281 0.000064613 -0.000050687 15 1 -0.000016779 0.000035799 -0.000025257 16 1 0.000016827 0.000000000 -0.000009788 17 1 0.000013659 -0.000035799 0.000027072 18 1 0.000068918 -0.000064613 -0.000018647 19 1 -0.000030538 0.000034313 0.000084630 20 1 0.000024981 0.000005295 0.000039356 21 1 -0.000016827 0.000000000 0.000009788 22 1 -0.000021860 -0.000005295 -0.000041171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204351 RMS 0.000069824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120119 RMS 0.000052157 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-05 DEPred=-9.27D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0680D-01 Trust test= 1.35D+00 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.01748 0.01748 0.02066 0.02066 Eigenvalues --- 0.02103 0.02112 0.02112 0.02135 0.02135 Eigenvalues --- 0.02139 0.02139 0.02145 0.02145 0.02148 Eigenvalues --- 0.02151 0.02152 0.02152 0.02236 0.14638 Eigenvalues --- 0.15995 0.15996 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.21785 Eigenvalues --- 0.22000 0.22000 0.22000 0.23470 0.24206 Eigenvalues --- 0.25000 0.25000 0.34962 0.35205 0.35205 Eigenvalues --- 0.35205 0.35301 0.35301 0.35301 0.35307 Eigenvalues --- 0.35334 0.35341 0.35915 0.41711 0.41811 Eigenvalues --- 0.41811 0.42915 0.45462 0.45462 0.45774 Eigenvalues --- 0.46317 0.46317 0.46543 0.46946 0.47758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.33665163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52444 -0.52444 Iteration 1 RMS(Cart)= 0.00792012 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 5.78D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 0.00009 0.00042 -0.00018 0.00024 2.62900 R2 2.62585 0.00011 0.00000 0.00022 0.00021 2.62607 R3 2.04793 0.00004 0.00010 0.00003 0.00013 2.04807 R4 2.62876 0.00009 0.00042 -0.00018 0.00024 2.62900 R5 2.04738 0.00002 0.00008 -0.00004 0.00004 2.04742 R6 2.62585 0.00011 0.00000 0.00022 0.00021 2.62607 R7 2.04793 0.00004 0.00010 0.00003 0.00013 2.04807 R8 2.64573 0.00009 0.00002 0.00022 0.00025 2.64598 R9 2.04755 0.00002 0.00023 -0.00020 0.00003 2.04758 R10 2.64573 0.00009 0.00002 0.00022 0.00025 2.64598 R11 2.80429 -0.00004 -0.00004 0.00010 0.00005 2.80435 R12 2.04755 0.00002 0.00023 -0.00020 0.00003 2.04758 R13 2.64573 0.00009 0.00002 0.00022 0.00025 2.64598 R14 2.64573 0.00009 0.00002 0.00022 0.00025 2.64598 R15 2.62585 0.00011 0.00000 0.00022 0.00021 2.62607 R16 2.04755 0.00002 0.00023 -0.00020 0.00003 2.04758 R17 2.62876 0.00009 0.00042 -0.00018 0.00024 2.62900 R18 2.04793 0.00004 0.00010 0.00003 0.00013 2.04807 R19 2.62876 0.00009 0.00042 -0.00018 0.00024 2.62900 R20 2.04738 0.00002 0.00008 -0.00004 0.00004 2.04742 R21 2.62585 0.00011 0.00000 0.00022 0.00021 2.62607 R22 2.04793 0.00004 0.00010 0.00003 0.00013 2.04807 R23 2.04755 0.00002 0.00023 -0.00020 0.00003 2.04758 A1 2.09873 0.00003 0.00012 0.00017 0.00029 2.09903 A2 2.09531 0.00001 0.00036 -0.00015 0.00020 2.09551 A3 2.08911 -0.00004 -0.00048 -0.00002 -0.00050 2.08861 A4 2.08508 -0.00008 -0.00030 -0.00036 -0.00067 2.08441 A5 2.09905 0.00004 0.00015 0.00018 0.00033 2.09939 A6 2.09905 0.00004 0.00015 0.00018 0.00033 2.09939 A7 2.09873 0.00003 0.00012 0.00017 0.00029 2.09903 A8 2.09531 0.00001 0.00036 -0.00015 0.00020 2.09551 A9 2.08911 -0.00004 -0.00048 -0.00002 -0.00050 2.08861 A10 2.11088 0.00006 -0.00001 0.00047 0.00045 2.11133 A11 2.08772 -0.00012 -0.00061 -0.00071 -0.00132 2.08640 A12 2.08433 0.00006 0.00064 0.00021 0.00084 2.08517 A13 2.06207 -0.00011 0.00009 -0.00091 -0.00082 2.06125 A14 2.11056 0.00005 -0.00004 0.00045 0.00041 2.11097 A15 2.11056 0.00005 -0.00004 0.00045 0.00041 2.11097 A16 2.11088 0.00006 -0.00001 0.00047 0.00045 2.11133 A17 2.08772 -0.00012 -0.00061 -0.00071 -0.00132 2.08640 A18 2.08433 0.00006 0.00064 0.00021 0.00084 2.08517 A19 2.11056 0.00005 -0.00004 0.00045 0.00041 2.11097 A20 2.11056 0.00005 -0.00004 0.00045 0.00041 2.11097 A21 2.06207 -0.00011 0.00009 -0.00091 -0.00082 2.06125 A22 2.11088 0.00006 -0.00001 0.00047 0.00045 2.11133 A23 2.08433 0.00006 0.00064 0.00021 0.00084 2.08517 A24 2.08772 -0.00012 -0.00061 -0.00071 -0.00132 2.08640 A25 2.09873 0.00003 0.00012 0.00017 0.00029 2.09903 A26 2.08911 -0.00004 -0.00048 -0.00002 -0.00050 2.08861 A27 2.09531 0.00001 0.00036 -0.00015 0.00020 2.09551 A28 2.08508 -0.00008 -0.00030 -0.00036 -0.00067 2.08441 A29 2.09905 0.00004 0.00015 0.00018 0.00033 2.09939 A30 2.09905 0.00004 0.00015 0.00018 0.00033 2.09939 A31 2.09873 0.00003 0.00012 0.00017 0.00029 2.09903 A32 2.09531 0.00001 0.00036 -0.00015 0.00020 2.09551 A33 2.08911 -0.00004 -0.00048 -0.00002 -0.00050 2.08861 A34 2.11088 0.00006 -0.00001 0.00047 0.00045 2.11133 A35 2.08433 0.00006 0.00064 0.00021 0.00084 2.08517 A36 2.08772 -0.00012 -0.00061 -0.00071 -0.00132 2.08640 D1 -0.00046 0.00000 0.00009 -0.00022 -0.00014 -0.00060 D2 3.14113 0.00000 0.00009 -0.00022 -0.00014 3.14099 D3 3.13233 -0.00001 -0.00006 -0.00041 -0.00047 3.13186 D4 -0.00926 -0.00001 -0.00006 -0.00041 -0.00047 -0.00973 D5 0.00093 0.00000 -0.00017 0.00045 0.00028 0.00121 D6 3.11777 -0.00001 0.00044 -0.00139 -0.00095 3.11682 D7 -3.13190 0.00001 -0.00003 0.00064 0.00061 -3.13129 D8 -0.01506 -0.00001 0.00058 -0.00121 -0.00062 -0.01568 D9 -0.00046 0.00000 0.00009 -0.00022 -0.00014 -0.00060 D10 3.13233 -0.00001 -0.00006 -0.00041 -0.00047 3.13186 D11 3.14113 0.00000 0.00009 -0.00022 -0.00014 3.14099 D12 -0.00926 -0.00001 -0.00006 -0.00041 -0.00047 -0.00973 D13 0.00093 0.00000 -0.00017 0.00045 0.00028 0.00121 D14 3.11777 -0.00001 0.00044 -0.00139 -0.00095 3.11682 D15 -3.13190 0.00001 -0.00003 0.00064 0.00061 -3.13129 D16 -0.01506 -0.00001 0.00058 -0.00121 -0.00062 -0.01568 D17 -0.00046 0.00000 0.00009 -0.00023 -0.00014 -0.00060 D18 3.14113 0.00000 0.00009 -0.00023 -0.00014 3.14099 D19 -3.11735 0.00002 -0.00051 0.00163 0.00112 -3.11623 D20 0.02424 0.00002 -0.00051 0.00163 0.00112 0.02536 D21 -0.00046 0.00000 0.00009 -0.00023 -0.00014 -0.00060 D22 -3.11735 0.00002 -0.00051 0.00163 0.00112 -3.11623 D23 3.14113 0.00000 0.00009 -0.00023 -0.00014 3.14099 D24 0.02424 0.00002 -0.00051 0.00163 0.00112 0.02536 D25 0.72082 -0.00007 -0.00920 -0.00411 -0.01330 0.70752 D26 -2.42077 -0.00007 -0.00920 -0.00411 -0.01330 -2.43407 D27 -2.42077 -0.00007 -0.00920 -0.00411 -0.01330 -2.43407 D28 0.72082 -0.00007 -0.00920 -0.00411 -0.01330 0.70752 D29 3.14113 0.00000 0.00009 -0.00023 -0.00014 3.14099 D30 0.02424 0.00002 -0.00051 0.00163 0.00112 0.02536 D31 -0.00046 0.00000 0.00009 -0.00023 -0.00014 -0.00060 D32 -3.11735 0.00002 -0.00051 0.00163 0.00112 -3.11623 D33 3.14113 0.00000 0.00009 -0.00023 -0.00014 3.14099 D34 0.02424 0.00002 -0.00051 0.00163 0.00112 0.02536 D35 -0.00046 0.00000 0.00009 -0.00023 -0.00014 -0.00060 D36 -3.11735 0.00002 -0.00051 0.00163 0.00112 -3.11623 D37 0.00093 0.00000 -0.00017 0.00045 0.00028 0.00121 D38 -3.13190 0.00001 -0.00003 0.00064 0.00061 -3.13129 D39 3.11777 -0.00001 0.00044 -0.00139 -0.00095 3.11682 D40 -0.01506 -0.00001 0.00058 -0.00121 -0.00062 -0.01568 D41 -0.00046 0.00000 0.00009 -0.00022 -0.00014 -0.00060 D42 3.14113 0.00000 0.00009 -0.00022 -0.00014 3.14099 D43 3.13233 -0.00001 -0.00006 -0.00041 -0.00047 3.13186 D44 -0.00926 -0.00001 -0.00006 -0.00041 -0.00047 -0.00973 D45 -0.00046 0.00000 0.00009 -0.00022 -0.00014 -0.00060 D46 3.13233 -0.00001 -0.00006 -0.00041 -0.00047 3.13186 D47 3.14113 0.00000 0.00009 -0.00022 -0.00014 3.14099 D48 -0.00926 -0.00001 -0.00006 -0.00041 -0.00047 -0.00973 D49 0.00093 0.00000 -0.00017 0.00045 0.00028 0.00121 D50 3.11777 -0.00001 0.00044 -0.00139 -0.00095 3.11682 D51 -3.13190 0.00001 -0.00003 0.00064 0.00061 -3.13129 D52 -0.01506 -0.00001 0.00058 -0.00121 -0.00062 -0.01568 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.025548 0.001800 NO RMS Displacement 0.007924 0.001200 NO Predicted change in Energy=-2.996327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000033 0.028235 0.006805 2 6 0 -0.002581 0.000000 1.397724 3 6 0 1.207753 -0.028235 2.083109 4 6 0 2.408716 -0.028941 1.383947 5 6 0 2.427571 0.000000 -0.015818 6 6 0 1.201518 0.028941 -0.691460 7 1 0 1.189753 0.027732 -1.774931 8 6 0 3.710346 0.000000 -0.761968 9 6 0 4.782064 -0.802248 -0.351658 10 6 0 5.983234 -0.803117 -1.050464 11 6 0 6.140497 0.000000 -2.175509 12 6 0 5.084813 0.803117 -2.595022 13 6 0 3.883536 0.802248 -1.896401 14 1 0 3.076973 1.449490 -2.219793 15 1 0 5.199114 1.439557 -3.464782 16 1 0 7.077037 0.000000 -2.720265 17 1 0 6.795772 -1.439557 -0.719817 18 1 0 4.664412 -1.449490 0.509321 19 1 0 3.344695 -0.027732 1.929831 20 1 0 1.217874 -0.041249 3.166774 21 1 0 -0.939120 0.000000 1.942479 22 1 0 -0.936927 0.041249 -0.537747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391207 0.000000 3 C 2.402667 1.391207 0.000000 4 C 2.775165 2.411510 1.389655 0.000000 5 C 2.427807 2.811359 2.427807 1.400191 0.000000 6 C 1.389655 2.411510 2.775165 2.401664 1.400191 7 H 2.142433 3.389420 3.858487 3.386383 2.151148 8 C 3.789225 4.295357 3.789225 2.509985 1.483998 9 C 4.866828 5.157205 4.393505 3.040248 2.509985 10 C 6.132508 6.516793 5.764108 4.393505 3.789225 11 C 6.516793 7.106715 6.516793 5.157205 4.295357 12 C 5.764108 6.516793 6.132508 4.866828 3.789225 13 C 4.393505 5.157205 4.866828 3.691430 2.509985 14 H 4.055276 4.967001 4.918599 3.952122 2.716661 15 H 6.408914 7.264565 6.990312 5.783855 4.652862 16 H 7.584305 8.190165 7.584305 6.215996 5.378807 17 H 6.990312 7.264565 6.408914 5.065760 4.652862 18 H 4.918599 4.967001 4.055276 2.805547 2.716661 19 H 3.858487 3.389420 2.142433 1.083535 2.151148 20 H 3.387235 2.149593 1.083790 2.143998 3.404990 21 H 2.151659 1.083450 2.151659 3.394230 3.894809 22 H 1.083790 2.149593 3.387235 3.858907 3.404990 6 7 8 9 10 6 C 0.000000 7 H 1.083535 0.000000 8 C 2.509985 2.716661 0.000000 9 C 3.691430 3.952122 1.400191 0.000000 10 C 4.866828 4.918599 2.427807 1.389655 0.000000 11 C 5.157205 4.967001 2.811359 2.411510 1.391207 12 C 4.393505 4.055276 2.427807 2.775165 2.402667 13 C 3.040248 2.805547 1.400191 2.401664 2.775165 14 H 2.805547 2.404349 2.151148 3.386383 3.858487 15 H 5.065760 4.574256 3.404990 3.858907 3.387235 16 H 6.215996 5.962762 3.894809 3.394230 2.151659 17 H 5.783855 5.890132 3.404990 2.143998 1.083790 18 H 3.952122 4.412849 2.151148 1.083535 2.142433 19 H 3.386383 4.286270 2.716661 2.805547 4.055276 20 H 3.858907 4.942266 4.652862 5.065760 6.408914 21 H 3.394230 4.283924 5.378807 6.215996 7.584305 22 H 2.143998 2.460402 4.652862 5.783855 6.990312 11 12 13 14 15 11 C 0.000000 12 C 1.391207 0.000000 13 C 2.411510 1.389655 0.000000 14 H 3.389420 2.142433 1.083535 0.000000 15 H 2.149593 1.083790 2.143998 2.460402 0.000000 16 H 1.083450 2.151659 3.394230 4.283924 2.480569 17 H 2.149593 3.387235 3.858907 4.942266 4.286426 18 H 3.389420 3.858487 3.386383 4.286270 4.942266 19 H 4.967001 4.918599 3.952122 4.412849 5.890132 20 H 7.264565 6.990312 5.783855 5.890132 7.875315 21 H 8.190165 7.584305 6.215996 5.962762 8.305944 22 H 7.264565 6.408914 5.065760 4.574256 6.940735 16 17 18 19 20 16 H 0.000000 17 H 2.480569 0.000000 18 H 4.283924 2.460402 0.000000 19 H 5.962762 4.574256 2.404349 0.000000 20 H 8.305944 6.940735 4.574256 2.460402 0.000000 21 H 9.273615 8.305944 5.962762 4.283924 2.480569 22 H 8.305944 7.875315 5.890132 4.942266 4.286426 21 22 21 H 0.000000 22 H 2.480569 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416847 -1.126695 -2.851749 2 6 0 0.000000 0.000000 -3.553358 3 6 0 0.416847 1.126695 -2.851749 4 6 0 0.416000 1.126473 -1.462095 5 6 0 0.000000 0.000000 -0.741999 6 6 0 -0.416000 -1.126473 -1.462095 7 1 0 -0.764834 -2.002013 -0.927498 8 6 0 0.000000 0.000000 0.741999 9 6 0 -0.416000 1.126473 1.462095 10 6 0 -0.416847 1.126695 2.851749 11 6 0 0.000000 0.000000 3.553358 12 6 0 0.416847 -1.126695 2.851749 13 6 0 0.416000 -1.126473 1.462095 14 1 0 0.764834 -2.002013 0.927498 15 1 0 0.752219 -2.006870 3.387863 16 1 0 0.000000 0.000000 4.636808 17 1 0 -0.752219 2.006870 3.387863 18 1 0 -0.764834 2.002013 0.927498 19 1 0 0.764834 2.002013 -0.927498 20 1 0 0.752219 2.006870 -3.387863 21 1 0 0.000000 0.000000 -4.636808 22 1 0 -0.752219 -2.006870 -3.387863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8792797 0.5471982 0.4783405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4768171727 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.11D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.12D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B2) 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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -463.435333230 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001035 -0.000003782 0.000011416 2 6 0.000030281 0.000000000 -0.000017614 3 6 -0.000009412 0.000003782 -0.000006543 4 6 -0.000028822 -0.000003814 0.000022070 5 6 0.000149075 0.000000000 -0.000086712 6 6 -0.000033433 0.000003814 0.000014143 7 1 -0.000001316 -0.000010060 0.000013148 8 6 -0.000149075 0.000000000 0.000086712 9 6 0.000034121 -0.000000369 -0.000012961 10 6 -0.000000917 0.000004372 -0.000011213 11 6 -0.000030281 0.000000000 0.000017614 12 6 0.000009294 -0.000004372 0.000006341 13 6 0.000028135 0.000000369 -0.000023251 14 1 0.000014084 -0.000000020 0.000008802 15 1 -0.000002466 -0.000013007 -0.000000860 16 1 -0.000007028 0.000000000 0.000004088 17 1 -0.000000472 0.000013007 0.000002568 18 1 -0.000000688 0.000000020 -0.000016593 19 1 -0.000012080 0.000010060 -0.000005357 20 1 -0.000002291 -0.000010826 -0.000007317 21 1 0.000007028 0.000000000 -0.000004088 22 1 0.000005228 0.000010826 0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149075 RMS 0.000032518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121809 RMS 0.000015480 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.10D-06 DEPred=-3.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1776D-02 Trust test= 1.03D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00619 0.01748 0.01748 0.02066 0.02066 Eigenvalues --- 0.02103 0.02112 0.02112 0.02135 0.02136 Eigenvalues --- 0.02139 0.02139 0.02145 0.02145 0.02151 Eigenvalues --- 0.02152 0.02152 0.02169 0.02241 0.14619 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16121 0.21843 Eigenvalues --- 0.22000 0.22000 0.22000 0.23470 0.23931 Eigenvalues --- 0.25000 0.25000 0.35205 0.35205 0.35205 Eigenvalues --- 0.35282 0.35301 0.35301 0.35301 0.35332 Eigenvalues --- 0.35341 0.35364 0.35832 0.41714 0.41809 Eigenvalues --- 0.41809 0.42905 0.45463 0.45463 0.45774 Eigenvalues --- 0.46317 0.46317 0.46543 0.47118 0.48327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.89089732D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05573 -0.07837 0.02264 Iteration 1 RMS(Cart)= 0.00056289 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.28D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62900 -0.00003 0.00000 -0.00006 -0.00006 2.62894 R2 2.62607 -0.00002 0.00001 -0.00005 -0.00004 2.62602 R3 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04805 R4 2.62900 -0.00003 0.00000 -0.00006 -0.00006 2.62894 R5 2.04742 -0.00001 0.00000 -0.00002 -0.00002 2.04740 R6 2.62607 -0.00002 0.00001 -0.00005 -0.00004 2.62602 R7 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04805 R8 2.64598 0.00001 0.00001 0.00003 0.00004 2.64602 R9 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 R10 2.64598 0.00001 0.00001 0.00003 0.00004 2.64602 R11 2.80435 -0.00012 0.00000 -0.00037 -0.00036 2.80399 R12 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 R13 2.64598 0.00001 0.00001 0.00003 0.00004 2.64602 R14 2.64598 0.00001 0.00001 0.00003 0.00004 2.64602 R15 2.62607 -0.00002 0.00001 -0.00005 -0.00004 2.62602 R16 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 R17 2.62900 -0.00003 0.00000 -0.00006 -0.00006 2.62894 R18 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04805 R19 2.62900 -0.00003 0.00000 -0.00006 -0.00006 2.62894 R20 2.04742 -0.00001 0.00000 -0.00002 -0.00002 2.04740 R21 2.62607 -0.00002 0.00001 -0.00005 -0.00004 2.62602 R22 2.04807 -0.00001 0.00000 -0.00002 -0.00002 2.04805 R23 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A1 2.09903 0.00000 0.00001 -0.00002 -0.00001 2.09902 A2 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A3 2.08861 0.00000 -0.00001 0.00001 0.00000 2.08861 A4 2.08441 0.00001 -0.00002 0.00004 0.00001 2.08443 A5 2.09939 -0.00001 0.00001 -0.00002 -0.00001 2.09938 A6 2.09939 -0.00001 0.00001 -0.00002 -0.00001 2.09938 A7 2.09903 0.00000 0.00001 -0.00002 -0.00001 2.09902 A8 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A9 2.08861 0.00000 -0.00001 0.00001 0.00000 2.08861 A10 2.11133 0.00001 0.00003 0.00003 0.00006 2.11139 A11 2.08640 -0.00001 -0.00005 -0.00003 -0.00008 2.08632 A12 2.08517 0.00000 0.00002 0.00000 0.00002 2.08519 A13 2.06125 -0.00003 -0.00005 -0.00007 -0.00012 2.06113 A14 2.11097 0.00001 0.00002 0.00003 0.00006 2.11103 A15 2.11097 0.00001 0.00002 0.00003 0.00006 2.11103 A16 2.11133 0.00001 0.00003 0.00003 0.00006 2.11139 A17 2.08640 -0.00001 -0.00005 -0.00003 -0.00008 2.08632 A18 2.08517 0.00000 0.00002 0.00000 0.00002 2.08519 A19 2.11097 0.00001 0.00002 0.00003 0.00006 2.11103 A20 2.11097 0.00001 0.00002 0.00003 0.00006 2.11103 A21 2.06125 -0.00003 -0.00005 -0.00007 -0.00012 2.06113 A22 2.11133 0.00001 0.00003 0.00003 0.00006 2.11139 A23 2.08517 0.00000 0.00002 0.00000 0.00002 2.08519 A24 2.08640 -0.00001 -0.00005 -0.00003 -0.00008 2.08632 A25 2.09903 0.00000 0.00001 -0.00002 -0.00001 2.09902 A26 2.08861 0.00000 -0.00001 0.00001 0.00000 2.08861 A27 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A28 2.08441 0.00001 -0.00002 0.00004 0.00001 2.08443 A29 2.09939 -0.00001 0.00001 -0.00002 -0.00001 2.09938 A30 2.09939 -0.00001 0.00001 -0.00002 -0.00001 2.09938 A31 2.09903 0.00000 0.00001 -0.00002 -0.00001 2.09902 A32 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 A33 2.08861 0.00000 -0.00001 0.00001 0.00000 2.08861 A34 2.11133 0.00001 0.00003 0.00003 0.00006 2.11139 A35 2.08517 0.00000 0.00002 0.00000 0.00002 2.08519 A36 2.08640 -0.00001 -0.00005 -0.00003 -0.00008 2.08632 D1 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00045 D2 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D3 3.13186 0.00000 -0.00002 0.00018 0.00016 3.13202 D4 -0.00973 0.00000 -0.00002 0.00018 0.00016 -0.00957 D5 0.00121 -0.00001 0.00002 -0.00032 -0.00029 0.00092 D6 3.11682 -0.00001 -0.00007 -0.00022 -0.00029 3.11653 D7 -3.13129 -0.00001 0.00004 -0.00034 -0.00030 -3.13159 D8 -0.01568 -0.00001 -0.00006 -0.00024 -0.00030 -0.01598 D9 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00045 D10 3.13186 0.00000 -0.00002 0.00018 0.00016 3.13202 D11 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D12 -0.00973 0.00000 -0.00002 0.00018 0.00016 -0.00957 D13 0.00121 -0.00001 0.00002 -0.00032 -0.00029 0.00092 D14 3.11682 -0.00001 -0.00007 -0.00022 -0.00029 3.11653 D15 -3.13129 -0.00001 0.00004 -0.00034 -0.00030 -3.13159 D16 -0.01568 -0.00001 -0.00006 -0.00024 -0.00030 -0.01598 D17 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00046 D18 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D19 -3.11623 0.00000 0.00008 0.00006 0.00014 -3.11609 D20 0.02536 0.00000 0.00008 0.00006 0.00014 0.02550 D21 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00046 D22 -3.11623 0.00000 0.00008 0.00006 0.00014 -3.11609 D23 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D24 0.02536 0.00000 0.00008 0.00006 0.00014 0.02550 D25 0.70752 0.00000 -0.00034 -0.00037 -0.00071 0.70680 D26 -2.43407 0.00000 -0.00034 -0.00037 -0.00071 -2.43479 D27 -2.43407 0.00000 -0.00034 -0.00037 -0.00071 -2.43479 D28 0.70752 0.00000 -0.00034 -0.00037 -0.00071 0.70680 D29 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D30 0.02536 0.00000 0.00008 0.00006 0.00014 0.02550 D31 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00046 D32 -3.11623 0.00000 0.00008 0.00006 0.00014 -3.11609 D33 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D34 0.02536 0.00000 0.00008 0.00006 0.00014 0.02550 D35 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00046 D36 -3.11623 0.00000 0.00008 0.00006 0.00014 -3.11609 D37 0.00121 -0.00001 0.00002 -0.00032 -0.00029 0.00092 D38 -3.13129 -0.00001 0.00004 -0.00034 -0.00030 -3.13159 D39 3.11682 -0.00001 -0.00007 -0.00022 -0.00029 3.11653 D40 -0.01568 -0.00001 -0.00006 -0.00024 -0.00030 -0.01598 D41 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00045 D42 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D43 3.13186 0.00000 -0.00002 0.00018 0.00016 3.13202 D44 -0.00973 0.00000 -0.00002 0.00018 0.00016 -0.00957 D45 -0.00060 0.00000 -0.00001 0.00016 0.00015 -0.00045 D46 3.13186 0.00000 -0.00002 0.00018 0.00016 3.13202 D47 3.14099 0.00000 -0.00001 0.00016 0.00015 3.14114 D48 -0.00973 0.00000 -0.00002 0.00018 0.00016 -0.00957 D49 0.00121 -0.00001 0.00002 -0.00032 -0.00029 0.00092 D50 3.11682 -0.00001 -0.00007 -0.00022 -0.00029 3.11653 D51 -3.13129 -0.00001 0.00004 -0.00034 -0.00030 -3.13159 D52 -0.01568 -0.00001 -0.00006 -0.00024 -0.00030 -0.01598 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002309 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-6.098627D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000084 0.028838 0.006821 2 6 0 -0.002528 0.000000 1.397693 3 6 0 1.207764 -0.028838 2.083057 4 6 0 2.408710 -0.029369 1.383909 5 6 0 2.427654 0.000000 -0.015867 6 6 0 1.201547 0.029369 -0.691436 7 1 0 1.189698 0.028364 -1.774889 8 6 0 3.710262 0.000000 -0.761919 9 6 0 4.782186 -0.801912 -0.351419 10 6 0 5.983396 -0.802652 -1.050113 11 6 0 6.140444 0.000000 -2.175479 12 6 0 5.084588 0.802652 -2.595337 13 6 0 3.883389 0.801912 -1.896625 14 1 0 3.076817 1.449024 -2.220197 15 1 0 5.198678 1.438629 -3.465451 16 1 0 7.076973 0.000000 -2.720228 17 1 0 6.796138 -1.438629 -0.719108 18 1 0 4.664686 -1.449024 0.509656 19 1 0 3.344632 -0.028364 1.929858 20 1 0 1.217881 -0.042471 3.166705 21 1 0 -0.939057 0.000000 1.942442 22 1 0 -0.936864 0.042471 -0.537718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391173 0.000000 3 C 2.402618 1.391173 0.000000 4 C 2.775111 2.411456 1.389632 0.000000 5 C 2.427847 2.811394 2.427847 1.400212 0.000000 6 C 1.389632 2.411456 2.775111 2.401614 1.400212 7 H 2.142352 3.389319 3.858412 3.386344 2.151162 8 C 3.789092 4.295199 3.789092 2.509877 1.483806 9 C 4.866928 5.157126 4.393269 3.039996 2.509877 10 C 6.132578 6.516693 5.763870 4.393269 3.789092 11 C 6.516693 7.106593 6.516693 5.157126 4.295199 12 C 5.763870 6.516693 6.132578 4.866928 3.789092 13 C 4.393269 5.157126 4.866928 3.691560 2.509877 14 H 4.054975 4.967007 4.918885 3.952416 2.716644 15 H 6.408554 7.264459 6.990478 5.784050 4.652726 16 H 7.584193 8.190031 7.584193 6.215906 5.378637 17 H 6.990478 7.264459 6.408554 5.065395 4.652726 18 H 4.918885 4.967007 4.054975 2.805203 2.716644 19 H 3.858412 3.389319 2.142352 1.083518 2.151162 20 H 3.387179 2.149559 1.083781 2.143970 3.405014 21 H 2.151615 1.083438 2.151615 3.394166 3.894832 22 H 1.083781 2.149559 3.387179 3.858845 3.405014 6 7 8 9 10 6 C 0.000000 7 H 1.083518 0.000000 8 C 2.509877 2.716644 0.000000 9 C 3.691560 3.952416 1.400212 0.000000 10 C 4.866928 4.918885 2.427847 1.389632 0.000000 11 C 5.157126 4.967007 2.811394 2.411456 1.391173 12 C 4.393269 4.054975 2.427847 2.775111 2.402618 13 C 3.039996 2.805203 1.400212 2.401614 2.775111 14 H 2.805203 2.403704 2.151162 3.386344 3.858412 15 H 5.065395 4.573704 3.405014 3.858845 3.387179 16 H 6.215906 5.962758 3.894832 3.394166 2.151615 17 H 5.784050 5.890578 3.405014 2.143970 1.083781 18 H 3.952416 4.413316 2.151162 1.083518 2.142352 19 H 3.386344 4.286269 2.716644 2.805203 4.054975 20 H 3.858845 4.942182 4.652726 5.065395 6.408554 21 H 3.394166 4.283801 5.378637 6.215906 7.584193 22 H 2.143970 2.460296 4.652726 5.784050 6.990478 11 12 13 14 15 11 C 0.000000 12 C 1.391173 0.000000 13 C 2.411456 1.389632 0.000000 14 H 3.389319 2.142352 1.083518 0.000000 15 H 2.149559 1.083781 2.143970 2.460296 0.000000 16 H 1.083438 2.151615 3.394166 4.283801 2.480525 17 H 2.149559 3.387179 3.858845 4.942182 4.286361 18 H 3.389319 3.858412 3.386344 4.286269 4.942182 19 H 4.967007 4.918885 3.952416 4.413316 5.890578 20 H 7.264459 6.990478 5.784050 5.890578 7.875652 21 H 8.190031 7.584193 6.215906 5.962758 8.305826 22 H 7.264459 6.408554 5.065395 4.573704 6.940155 16 17 18 19 20 16 H 0.000000 17 H 2.480525 0.000000 18 H 4.283801 2.460296 0.000000 19 H 5.962758 4.573704 2.403704 0.000000 20 H 8.305826 6.940155 4.573704 2.460296 0.000000 21 H 9.273469 8.305826 5.962758 4.283801 2.480525 22 H 8.305826 7.875652 5.890578 4.942182 4.286361 21 22 21 H 0.000000 22 H 2.480525 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416273 -1.126881 -2.851713 2 6 0 0.000000 0.000000 -3.553296 3 6 0 0.416273 1.126881 -2.851713 4 6 0 0.415589 1.126598 -1.462081 5 6 0 0.000000 0.000000 -0.741903 6 6 0 -0.415589 -1.126598 -1.462081 7 1 0 -0.764243 -2.002238 -0.927567 8 6 0 0.000000 0.000000 0.741903 9 6 0 -0.415589 1.126598 1.462081 10 6 0 -0.416273 1.126881 2.851713 11 6 0 0.000000 0.000000 3.553296 12 6 0 0.416273 -1.126881 2.851713 13 6 0 0.415589 -1.126598 1.462081 14 1 0 0.764243 -2.002238 0.927567 15 1 0 0.751062 -2.007269 3.387823 16 1 0 0.000000 0.000000 4.636735 17 1 0 -0.751062 2.007269 3.387823 18 1 0 -0.764243 2.002238 0.927567 19 1 0 0.764243 2.002238 -0.927567 20 1 0 0.751062 2.007269 -3.387823 21 1 0 0.000000 0.000000 -4.636735 22 1 0 -0.751062 -2.007269 -3.387823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8793831 0.5472442 0.4783333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4876004025 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.11D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.12D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) 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) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) 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(RB3LYP) = -463.435333303 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000907 -0.000006190 -0.000000681 2 6 0.000004321 0.000000000 -0.000002513 3 6 0.000000144 0.000006190 0.000001125 4 6 -0.000013502 -0.000007918 0.000013314 5 6 0.000046088 0.000000000 -0.000026808 6 6 -0.000018249 0.000007918 0.000005154 7 1 0.000003338 -0.000004165 0.000000980 8 6 -0.000046088 0.000000000 0.000026808 9 6 0.000020333 0.000002525 -0.000001571 10 6 -0.000001370 -0.000005221 -0.000003234 11 6 -0.000004321 0.000000000 0.000002513 12 6 0.000002134 0.000005221 0.000002790 13 6 0.000011418 -0.000002525 -0.000016897 14 1 0.000000292 0.000001299 0.000005261 15 1 0.000000263 -0.000003162 -0.000001132 16 1 0.000001021 0.000000000 -0.000000594 17 1 0.000001114 0.000003162 0.000000332 18 1 -0.000004428 -0.000001299 -0.000002855 19 1 0.000000798 0.000004165 -0.000003386 20 1 -0.000001469 -0.000002882 -0.000000941 21 1 -0.000001021 0.000000000 0.000000594 22 1 0.000000092 0.000002882 0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046088 RMS 0.000010835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022714 RMS 0.000004117 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.26D-08 DEPred=-6.10D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.10D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00636 0.01748 0.01748 0.01948 0.02066 Eigenvalues --- 0.02066 0.02103 0.02112 0.02112 0.02135 Eigenvalues --- 0.02139 0.02139 0.02145 0.02145 0.02151 Eigenvalues --- 0.02152 0.02152 0.02172 0.02336 0.14855 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.21773 Eigenvalues --- 0.22000 0.22000 0.22000 0.22197 0.23470 Eigenvalues --- 0.25000 0.25000 0.32306 0.35205 0.35205 Eigenvalues --- 0.35205 0.35301 0.35301 0.35301 0.35321 Eigenvalues --- 0.35341 0.35361 0.35870 0.41715 0.41761 Eigenvalues --- 0.41808 0.41808 0.45463 0.45463 0.45774 Eigenvalues --- 0.46317 0.46317 0.46543 0.47122 0.48967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17007 -0.14700 -0.04716 0.02409 Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.62D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 0.00000 -0.00002 0.00002 -0.00001 2.62893 R2 2.62602 0.00000 0.00000 0.00000 -0.00001 2.62602 R3 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R4 2.62894 0.00000 -0.00002 0.00002 -0.00001 2.62893 R5 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R6 2.62602 0.00000 0.00000 0.00000 -0.00001 2.62602 R7 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R8 2.64602 0.00001 0.00001 0.00002 0.00003 2.64605 R9 2.04755 0.00000 -0.00002 0.00001 0.00000 2.04755 R10 2.64602 0.00001 0.00001 0.00002 0.00003 2.64605 R11 2.80399 -0.00002 -0.00006 -0.00004 -0.00010 2.80388 R12 2.04755 0.00000 -0.00002 0.00001 0.00000 2.04755 R13 2.64602 0.00001 0.00001 0.00002 0.00003 2.64605 R14 2.64602 0.00001 0.00001 0.00002 0.00003 2.64605 R15 2.62602 0.00000 0.00000 0.00000 -0.00001 2.62602 R16 2.04755 0.00000 -0.00002 0.00001 0.00000 2.04755 R17 2.62894 0.00000 -0.00002 0.00002 -0.00001 2.62893 R18 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.62894 0.00000 -0.00002 0.00002 -0.00001 2.62893 R20 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R21 2.62602 0.00000 0.00000 0.00000 -0.00001 2.62602 R22 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R23 2.04755 0.00000 -0.00002 0.00001 0.00000 2.04755 A1 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A2 2.09552 0.00000 -0.00001 0.00001 -0.00001 2.09551 A3 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A4 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A5 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A8 2.09552 0.00000 -0.00001 0.00001 -0.00001 2.09551 A9 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A10 2.11139 0.00000 0.00002 0.00001 0.00003 2.11142 A11 2.08632 0.00000 -0.00002 0.00002 0.00001 2.08633 A12 2.08519 -0.00001 -0.00001 -0.00003 -0.00004 2.08515 A13 2.06113 -0.00001 -0.00004 -0.00001 -0.00005 2.06108 A14 2.11103 0.00001 0.00002 0.00000 0.00003 2.11105 A15 2.11103 0.00001 0.00002 0.00000 0.00003 2.11105 A16 2.11139 0.00000 0.00002 0.00001 0.00003 2.11142 A17 2.08632 0.00000 -0.00002 0.00002 0.00001 2.08633 A18 2.08519 -0.00001 -0.00001 -0.00003 -0.00004 2.08515 A19 2.11103 0.00001 0.00002 0.00000 0.00003 2.11105 A20 2.11103 0.00001 0.00002 0.00000 0.00003 2.11105 A21 2.06113 -0.00001 -0.00004 -0.00001 -0.00005 2.06108 A22 2.11139 0.00000 0.00002 0.00001 0.00003 2.11142 A23 2.08519 -0.00001 -0.00001 -0.00003 -0.00004 2.08515 A24 2.08632 0.00000 -0.00002 0.00002 0.00001 2.08633 A25 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A26 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A27 2.09552 0.00000 -0.00001 0.00001 -0.00001 2.09551 A28 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A32 2.09552 0.00000 -0.00001 0.00001 -0.00001 2.09551 A33 2.08861 0.00000 0.00001 0.00000 0.00001 2.08862 A34 2.11139 0.00000 0.00002 0.00001 0.00003 2.11142 A35 2.08519 -0.00001 -0.00001 -0.00003 -0.00004 2.08515 A36 2.08632 0.00000 -0.00002 0.00002 0.00001 2.08633 D1 -0.00045 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D2 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D3 3.13202 0.00000 0.00002 0.00005 0.00007 3.13209 D4 -0.00957 0.00000 0.00002 0.00005 0.00007 -0.00951 D5 0.00092 0.00000 -0.00004 0.00007 0.00003 0.00095 D6 3.11653 0.00000 -0.00009 0.00002 -0.00007 3.11646 D7 -3.13159 0.00000 -0.00004 -0.00001 -0.00005 -3.13164 D8 -0.01598 0.00000 -0.00009 -0.00006 -0.00016 -0.01613 D9 -0.00045 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D10 3.13202 0.00000 0.00002 0.00005 0.00007 3.13209 D11 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D12 -0.00957 0.00000 0.00002 0.00005 0.00007 -0.00951 D13 0.00092 0.00000 -0.00004 0.00007 0.00003 0.00095 D14 3.11653 0.00000 -0.00009 0.00002 -0.00007 3.11646 D15 -3.13159 0.00000 -0.00004 -0.00001 -0.00005 -3.13164 D16 -0.01598 0.00000 -0.00009 -0.00006 -0.00016 -0.01613 D17 -0.00046 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D18 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D19 -3.11609 0.00000 0.00007 0.00002 0.00009 -3.11600 D20 0.02550 0.00000 0.00007 0.00002 0.00009 0.02559 D21 -0.00046 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D22 -3.11609 0.00000 0.00007 0.00002 0.00009 -3.11600 D23 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D24 0.02550 0.00000 0.00007 0.00002 0.00009 0.02559 D25 0.70680 0.00000 -0.00001 0.00000 -0.00001 0.70680 D26 -2.43479 0.00000 -0.00001 0.00000 -0.00001 -2.43479 D27 -2.43479 0.00000 -0.00001 0.00000 -0.00001 -2.43479 D28 0.70680 0.00000 -0.00001 0.00000 -0.00001 0.70680 D29 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D30 0.02550 0.00000 0.00007 0.00002 0.00009 0.02559 D31 -0.00046 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D32 -3.11609 0.00000 0.00007 0.00002 0.00009 -3.11600 D33 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D34 0.02550 0.00000 0.00007 0.00002 0.00009 0.02559 D35 -0.00046 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D36 -3.11609 0.00000 0.00007 0.00002 0.00009 -3.11600 D37 0.00092 0.00000 -0.00004 0.00007 0.00003 0.00095 D38 -3.13159 0.00000 -0.00004 -0.00001 -0.00005 -3.13164 D39 3.11653 0.00000 -0.00009 0.00002 -0.00007 3.11646 D40 -0.01598 0.00000 -0.00009 -0.00006 -0.00016 -0.01613 D41 -0.00045 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D42 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D43 3.13202 0.00000 0.00002 0.00005 0.00007 3.13209 D44 -0.00957 0.00000 0.00002 0.00005 0.00007 -0.00951 D45 -0.00045 0.00000 0.00002 -0.00003 -0.00002 -0.00047 D46 3.13202 0.00000 0.00002 0.00005 0.00007 3.13209 D47 3.14114 0.00000 0.00002 -0.00003 -0.00002 3.14112 D48 -0.00957 0.00000 0.00002 0.00005 0.00007 -0.00951 D49 0.00092 0.00000 -0.00004 0.00007 0.00003 0.00095 D50 3.11653 0.00000 -0.00009 0.00002 -0.00007 3.11646 D51 -3.13159 0.00000 -0.00004 -0.00001 -0.00005 -3.13164 D52 -0.01598 0.00000 -0.00009 -0.00006 -0.00016 -0.01613 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.794442D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,20) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0835 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4002 -DE/DX = 0.0 ! ! R14 R(8,13) 1.4002 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3912 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3912 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0834 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3896 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0838 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2649 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0644 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4288 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.2856 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.2856 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2649 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0644 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.6686 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9737 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.5374 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.4724 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.094 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.953 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9737 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5374 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4724 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.953 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.953 -DE/DX = 0.0 ! ! A21 A(9,8,13) 118.094 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.9737 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.4724 -DE/DX = 0.0 ! ! A24 A(10,9,18) 119.5374 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.2649 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.6686 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0644 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.4288 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.2856 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.2856 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.2649 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0644 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.6686 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.9737 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.4724 -DE/DX = 0.0 ! ! A36 A(12,13,14) 119.5374 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0259 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.9741 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.4515 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.5485 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.5641 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) -179.4271 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) -0.9155 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0259 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 179.4515 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 179.9741 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) -0.5485 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0524 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.5641 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) -179.4271 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) -0.9155 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0261 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9739 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5387 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 1.4613 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0261 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -178.5387 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9739 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 1.4613 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 40.4969 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -139.5031 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -139.5031 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 40.4969 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.9739 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 1.4613 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) -0.0261 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) -178.5387 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 179.9739 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 1.4613 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) -0.0261 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) -178.5387 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0524 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) -179.4271 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 178.5641 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) -0.9155 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) -0.0259 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 179.9741 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 179.4515 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) -0.5485 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) -0.0259 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 179.4515 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 179.9741 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -0.5485 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0524 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 178.5641 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) -179.4271 -DE/DX = 0.0 ! ! D52 D(15,12,13,14) -0.9155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000084 0.028838 0.006821 2 6 0 -0.002528 0.000000 1.397693 3 6 0 1.207764 -0.028838 2.083057 4 6 0 2.408710 -0.029369 1.383909 5 6 0 2.427654 0.000000 -0.015867 6 6 0 1.201547 0.029369 -0.691436 7 1 0 1.189698 0.028364 -1.774889 8 6 0 3.710262 0.000000 -0.761919 9 6 0 4.782186 -0.801912 -0.351419 10 6 0 5.983396 -0.802652 -1.050113 11 6 0 6.140444 0.000000 -2.175479 12 6 0 5.084588 0.802652 -2.595337 13 6 0 3.883389 0.801912 -1.896625 14 1 0 3.076817 1.449024 -2.220197 15 1 0 5.198678 1.438629 -3.465451 16 1 0 7.076973 0.000000 -2.720228 17 1 0 6.796138 -1.438629 -0.719108 18 1 0 4.664686 -1.449024 0.509656 19 1 0 3.344632 -0.028364 1.929858 20 1 0 1.217881 -0.042471 3.166705 21 1 0 -0.939057 0.000000 1.942442 22 1 0 -0.936864 0.042471 -0.537718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391173 0.000000 3 C 2.402618 1.391173 0.000000 4 C 2.775111 2.411456 1.389632 0.000000 5 C 2.427847 2.811394 2.427847 1.400212 0.000000 6 C 1.389632 2.411456 2.775111 2.401614 1.400212 7 H 2.142352 3.389319 3.858412 3.386344 2.151162 8 C 3.789092 4.295199 3.789092 2.509877 1.483806 9 C 4.866928 5.157126 4.393269 3.039996 2.509877 10 C 6.132578 6.516693 5.763870 4.393269 3.789092 11 C 6.516693 7.106593 6.516693 5.157126 4.295199 12 C 5.763870 6.516693 6.132578 4.866928 3.789092 13 C 4.393269 5.157126 4.866928 3.691560 2.509877 14 H 4.054975 4.967007 4.918885 3.952416 2.716644 15 H 6.408554 7.264459 6.990478 5.784050 4.652726 16 H 7.584193 8.190031 7.584193 6.215906 5.378637 17 H 6.990478 7.264459 6.408554 5.065395 4.652726 18 H 4.918885 4.967007 4.054975 2.805203 2.716644 19 H 3.858412 3.389319 2.142352 1.083518 2.151162 20 H 3.387179 2.149559 1.083781 2.143970 3.405014 21 H 2.151615 1.083438 2.151615 3.394166 3.894832 22 H 1.083781 2.149559 3.387179 3.858845 3.405014 6 7 8 9 10 6 C 0.000000 7 H 1.083518 0.000000 8 C 2.509877 2.716644 0.000000 9 C 3.691560 3.952416 1.400212 0.000000 10 C 4.866928 4.918885 2.427847 1.389632 0.000000 11 C 5.157126 4.967007 2.811394 2.411456 1.391173 12 C 4.393269 4.054975 2.427847 2.775111 2.402618 13 C 3.039996 2.805203 1.400212 2.401614 2.775111 14 H 2.805203 2.403704 2.151162 3.386344 3.858412 15 H 5.065395 4.573704 3.405014 3.858845 3.387179 16 H 6.215906 5.962758 3.894832 3.394166 2.151615 17 H 5.784050 5.890578 3.405014 2.143970 1.083781 18 H 3.952416 4.413316 2.151162 1.083518 2.142352 19 H 3.386344 4.286269 2.716644 2.805203 4.054975 20 H 3.858845 4.942182 4.652726 5.065395 6.408554 21 H 3.394166 4.283801 5.378637 6.215906 7.584193 22 H 2.143970 2.460296 4.652726 5.784050 6.990478 11 12 13 14 15 11 C 0.000000 12 C 1.391173 0.000000 13 C 2.411456 1.389632 0.000000 14 H 3.389319 2.142352 1.083518 0.000000 15 H 2.149559 1.083781 2.143970 2.460296 0.000000 16 H 1.083438 2.151615 3.394166 4.283801 2.480525 17 H 2.149559 3.387179 3.858845 4.942182 4.286361 18 H 3.389319 3.858412 3.386344 4.286269 4.942182 19 H 4.967007 4.918885 3.952416 4.413316 5.890578 20 H 7.264459 6.990478 5.784050 5.890578 7.875652 21 H 8.190031 7.584193 6.215906 5.962758 8.305826 22 H 7.264459 6.408554 5.065395 4.573704 6.940155 16 17 18 19 20 16 H 0.000000 17 H 2.480525 0.000000 18 H 4.283801 2.460296 0.000000 19 H 5.962758 4.573704 2.403704 0.000000 20 H 8.305826 6.940155 4.573704 2.460296 0.000000 21 H 9.273469 8.305826 5.962758 4.283801 2.480525 22 H 8.305826 7.875652 5.890578 4.942182 4.286361 21 22 21 H 0.000000 22 H 2.480525 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416273 -1.126881 -2.851713 2 6 0 0.000000 0.000000 -3.553296 3 6 0 0.416273 1.126881 -2.851713 4 6 0 0.415589 1.126598 -1.462081 5 6 0 0.000000 0.000000 -0.741903 6 6 0 -0.415589 -1.126598 -1.462081 7 1 0 -0.764243 -2.002238 -0.927567 8 6 0 0.000000 0.000000 0.741903 9 6 0 -0.415589 1.126598 1.462081 10 6 0 -0.416273 1.126881 2.851713 11 6 0 0.000000 0.000000 3.553296 12 6 0 0.416273 -1.126881 2.851713 13 6 0 0.415589 -1.126598 1.462081 14 1 0 0.764243 -2.002238 0.927567 15 1 0 0.751062 -2.007269 3.387823 16 1 0 0.000000 0.000000 4.636735 17 1 0 -0.751062 2.007269 3.387823 18 1 0 -0.764243 2.002238 0.927567 19 1 0 0.764243 2.002238 -0.927567 20 1 0 0.751062 2.007269 -3.387823 21 1 0 0.000000 0.000000 -4.636735 22 1 0 -0.751062 -2.007269 -3.387823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8793831 0.5472442 0.4783333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (A) (B2) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B1) (B3) (A) (B1) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B3) (A) (B1) (B3) (B3) (B1) (A) (B2) (B1) (B3) (B2) (B3) (A) (B1) (B2) (B2) (A) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (A) (B3) (B2) (B2) (B1) (B3) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (B3) (A) (B1) (A) (B2) (B3) (B1) (B2) (B1) (A) (B3) (B1) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (A) (B2) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B3) (B1) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B1) (A) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18860 -10.18827 -10.17767 -10.17766 -10.17757 Alpha occ. eigenvalues -- -10.17757 -10.17676 -10.17676 -10.17671 -10.17671 Alpha occ. eigenvalues -- -10.17632 -10.17632 -0.87651 -0.85459 -0.78421 Alpha occ. eigenvalues -- -0.75688 -0.74964 -0.72760 -0.63089 -0.62463 Alpha occ. eigenvalues -- -0.59812 -0.58446 -0.53909 -0.50591 -0.47515 Alpha occ. eigenvalues -- -0.47196 -0.44725 -0.44580 -0.43106 -0.42738 Alpha occ. eigenvalues -- -0.42421 -0.38412 -0.37338 -0.36690 -0.35788 Alpha occ. eigenvalues -- -0.34443 -0.34271 -0.28324 -0.26132 -0.26119 Alpha occ. eigenvalues -- -0.23542 Alpha virt. eigenvalues -- -0.04087 -0.01996 -0.01746 0.00052 0.00836 Alpha virt. eigenvalues -- 0.01013 0.01844 0.02908 0.03004 0.04370 Alpha virt. eigenvalues -- 0.04613 0.04903 0.05236 0.05893 0.06835 Alpha virt. eigenvalues -- 0.07720 0.08092 0.08978 0.09599 0.10110 Alpha virt. eigenvalues -- 0.11383 0.11498 0.11674 0.11736 0.12819 Alpha virt. eigenvalues -- 0.12891 0.13675 0.14388 0.15315 0.15393 Alpha virt. eigenvalues -- 0.15782 0.15989 0.16195 0.16620 0.17039 Alpha virt. eigenvalues -- 0.18062 0.18424 0.19192 0.20014 0.20065 Alpha virt. eigenvalues -- 0.20070 0.20136 0.20372 0.20924 0.21657 Alpha virt. eigenvalues -- 0.21888 0.22465 0.22652 0.23071 0.23658 Alpha virt. eigenvalues -- 0.23722 0.24079 0.25224 0.25553 0.25561 Alpha virt. eigenvalues -- 0.26269 0.26976 0.27275 0.27728 0.29196 Alpha virt. eigenvalues -- 0.29316 0.30175 0.30259 0.30733 0.30849 Alpha virt. eigenvalues -- 0.32447 0.32788 0.33026 0.35775 0.36812 Alpha virt. eigenvalues -- 0.37737 0.42341 0.45048 0.48629 0.49167 Alpha virt. eigenvalues -- 0.49770 0.50161 0.50478 0.50748 0.51711 Alpha virt. eigenvalues -- 0.51805 0.52204 0.52276 0.54051 0.54383 Alpha virt. eigenvalues -- 0.55185 0.55386 0.55714 0.55973 0.57175 Alpha virt. eigenvalues -- 0.58069 0.58723 0.59524 0.61268 0.61600 Alpha virt. eigenvalues -- 0.63030 0.63032 0.63399 0.63754 0.63959 Alpha virt. eigenvalues -- 0.64386 0.65220 0.65793 0.66265 0.67168 Alpha virt. eigenvalues -- 0.67503 0.69762 0.70779 0.70818 0.72311 Alpha virt. eigenvalues -- 0.72422 0.73941 0.74006 0.75515 0.76035 Alpha virt. eigenvalues -- 0.76534 0.76827 0.77655 0.78703 0.79094 Alpha virt. eigenvalues -- 0.79841 0.79911 0.80440 0.81225 0.81369 Alpha virt. eigenvalues -- 0.81874 0.82414 0.82524 0.83188 0.84009 Alpha virt. eigenvalues -- 0.86519 0.87218 0.87425 0.87526 0.91569 Alpha virt. eigenvalues -- 0.91878 0.93197 0.93464 0.97639 0.97683 Alpha virt. eigenvalues -- 1.03260 1.04236 1.04288 1.08766 1.08916 Alpha virt. eigenvalues -- 1.12137 1.13428 1.15216 1.15531 1.16398 Alpha virt. eigenvalues -- 1.19090 1.19343 1.19734 1.22874 1.23942 Alpha virt. eigenvalues -- 1.24293 1.27457 1.29050 1.29634 1.31216 Alpha virt. eigenvalues -- 1.31262 1.32241 1.34449 1.34549 1.35250 Alpha virt. eigenvalues -- 1.36063 1.37275 1.38583 1.39230 1.39969 Alpha virt. eigenvalues -- 1.41986 1.43108 1.45073 1.47631 1.48515 Alpha virt. eigenvalues -- 1.50034 1.54204 1.54556 1.55321 1.55940 Alpha virt. eigenvalues -- 1.56057 1.58652 1.60019 1.60207 1.62664 Alpha virt. eigenvalues -- 1.67236 1.67541 1.68662 1.72334 1.72799 Alpha virt. eigenvalues -- 1.76829 1.77332 1.78373 1.78739 1.82110 Alpha virt. eigenvalues -- 1.92535 1.96139 1.96408 1.96945 1.99982 Alpha virt. eigenvalues -- 2.01432 2.11458 2.12515 2.22093 2.23041 Alpha virt. eigenvalues -- 2.23697 2.24479 2.33323 2.33758 2.34660 Alpha virt. eigenvalues -- 2.34825 2.48497 2.50918 2.54399 2.63653 Alpha virt. eigenvalues -- 2.65417 2.66219 2.66444 2.66630 2.66812 Alpha virt. eigenvalues -- 2.66962 2.73175 2.73868 2.74776 2.75416 Alpha virt. eigenvalues -- 2.75562 2.75704 2.76563 2.82071 2.83875 Alpha virt. eigenvalues -- 2.84536 2.84858 2.86091 2.87396 2.87915 Alpha virt. eigenvalues -- 2.89919 2.90122 2.91556 2.96268 2.98493 Alpha virt. eigenvalues -- 3.00267 3.01515 3.07026 3.07030 3.09289 Alpha virt. eigenvalues -- 3.10172 3.10608 3.12649 3.14621 3.17119 Alpha virt. eigenvalues -- 3.18325 3.18732 3.20797 3.22456 3.25425 Alpha virt. eigenvalues -- 3.26154 3.27008 3.27976 3.28232 3.29433 Alpha virt. eigenvalues -- 3.29850 3.32001 3.33539 3.34144 3.34569 Alpha virt. eigenvalues -- 3.34623 3.37971 3.39227 3.41760 3.45125 Alpha virt. eigenvalues -- 3.47278 3.47843 3.50171 3.50214 3.52742 Alpha virt. eigenvalues -- 3.52939 3.54014 3.54781 3.56632 3.57786 Alpha virt. eigenvalues -- 3.58937 3.59534 3.59946 3.60436 3.61130 Alpha virt. eigenvalues -- 3.63258 3.63825 3.65098 3.68780 3.70632 Alpha virt. eigenvalues -- 3.71468 3.73910 3.74003 3.75527 3.76128 Alpha virt. eigenvalues -- 3.76709 3.77317 3.77624 3.84241 3.84598 Alpha virt. eigenvalues -- 3.84809 3.88388 3.88998 3.89408 3.92000 Alpha virt. eigenvalues -- 3.92636 3.93748 3.94075 3.94919 3.95948 Alpha virt. eigenvalues -- 3.97629 4.00040 4.07537 4.11259 4.12203 Alpha virt. eigenvalues -- 4.15598 4.16321 4.40278 4.54019 4.54675 Alpha virt. eigenvalues -- 4.59505 4.61732 4.69556 4.79084 4.82764 Alpha virt. eigenvalues -- 4.82847 5.08736 5.29829 5.30161 23.63230 Alpha virt. eigenvalues -- 23.75569 23.93465 24.00255 24.01097 24.03304 Alpha virt. eigenvalues -- 24.08596 24.08785 24.12734 24.13291 24.14753 Alpha virt. eigenvalues -- 24.26199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.406338 0.647093 -0.219138 -0.047516 -0.397846 0.262097 2 C 0.647093 5.067294 0.647093 -0.084509 -0.311979 -0.084509 3 C -0.219138 0.647093 5.406338 0.262097 -0.397846 -0.047516 4 C -0.047516 -0.084509 0.262097 7.148580 0.388717 -1.571979 5 C -0.397846 -0.311979 -0.397846 0.388717 6.553537 0.388717 6 C 0.262097 -0.084509 -0.047516 -1.571979 0.388717 7.148580 7 H -0.031921 0.016755 0.002631 -0.003408 -0.059087 0.416680 8 C 0.112504 -0.046340 0.112504 -0.169965 -0.947444 -0.169965 9 C 0.016912 0.002069 0.026980 -0.144264 -0.169965 0.257235 10 C -0.003582 0.003199 0.003839 0.026980 0.112504 0.016912 11 C 0.003199 -0.000063 0.003199 0.002069 -0.046340 0.002069 12 C 0.003839 0.003199 -0.003582 0.016912 0.112504 0.026980 13 C 0.026980 0.002069 0.016912 0.257235 -0.169965 -0.144264 14 H -0.002569 -0.000463 -0.000231 -0.009920 -0.013374 0.020323 15 H 0.000001 0.000014 -0.000127 -0.000406 0.004545 0.000396 16 H -0.000012 -0.000006 -0.000012 -0.000364 0.000415 -0.000364 17 H -0.000127 0.000014 0.000001 0.000396 0.004545 -0.000406 18 H -0.000231 -0.000463 -0.002569 0.020323 -0.013374 -0.009920 19 H 0.002631 0.016755 -0.031921 0.416680 -0.059087 -0.003408 20 H 0.015051 -0.055178 0.396826 -0.032447 0.012250 -0.004013 21 H -0.044204 0.403284 -0.044204 0.008307 0.004393 0.008307 22 H 0.396826 -0.055178 0.015051 -0.004013 0.012250 -0.032447 7 8 9 10 11 12 1 C -0.031921 0.112504 0.016912 -0.003582 0.003199 0.003839 2 C 0.016755 -0.046340 0.002069 0.003199 -0.000063 0.003199 3 C 0.002631 0.112504 0.026980 0.003839 0.003199 -0.003582 4 C -0.003408 -0.169965 -0.144264 0.026980 0.002069 0.016912 5 C -0.059087 -0.947444 -0.169965 0.112504 -0.046340 0.112504 6 C 0.416680 -0.169965 0.257235 0.016912 0.002069 0.026980 7 H 0.580277 -0.013374 -0.009920 -0.000231 -0.000463 -0.002569 8 C -0.013374 6.553537 0.388717 -0.397846 -0.311979 -0.397846 9 C -0.009920 0.388717 7.148580 0.262097 -0.084509 -0.047516 10 C -0.000231 -0.397846 0.262097 5.406338 0.647093 -0.219138 11 C -0.000463 -0.311979 -0.084509 0.647093 5.067294 0.647093 12 C -0.002569 -0.397846 -0.047516 -0.219138 0.647093 5.406338 13 C 0.020323 0.388717 -1.571979 -0.047516 -0.084509 0.262097 14 H 0.001345 -0.059087 -0.003408 0.002631 0.016755 -0.031921 15 H 0.000063 0.012250 -0.004013 0.015051 -0.055178 0.396826 16 H 0.000000 0.004393 0.008307 -0.044204 0.403284 -0.044204 17 H 0.000001 0.012250 -0.032447 0.396826 -0.055178 0.015051 18 H 0.000112 -0.059087 0.416680 -0.031921 0.016755 0.002631 19 H -0.000459 -0.013374 0.020323 -0.002569 -0.000463 -0.000231 20 H 0.000103 0.004545 0.000396 0.000001 0.000014 -0.000127 21 H -0.000407 0.000415 -0.000364 -0.000012 -0.000006 -0.000012 22 H -0.006679 0.004545 -0.000406 -0.000127 0.000014 0.000001 13 14 15 16 17 18 1 C 0.026980 -0.002569 0.000001 -0.000012 -0.000127 -0.000231 2 C 0.002069 -0.000463 0.000014 -0.000006 0.000014 -0.000463 3 C 0.016912 -0.000231 -0.000127 -0.000012 0.000001 -0.002569 4 C 0.257235 -0.009920 -0.000406 -0.000364 0.000396 0.020323 5 C -0.169965 -0.013374 0.004545 0.000415 0.004545 -0.013374 6 C -0.144264 0.020323 0.000396 -0.000364 -0.000406 -0.009920 7 H 0.020323 0.001345 0.000063 0.000000 0.000001 0.000112 8 C 0.388717 -0.059087 0.012250 0.004393 0.012250 -0.059087 9 C -1.571979 -0.003408 -0.004013 0.008307 -0.032447 0.416680 10 C -0.047516 0.002631 0.015051 -0.044204 0.396826 -0.031921 11 C -0.084509 0.016755 -0.055178 0.403284 -0.055178 0.016755 12 C 0.262097 -0.031921 0.396826 -0.044204 0.015051 0.002631 13 C 7.148580 0.416680 -0.032447 0.008307 -0.004013 -0.003408 14 H 0.416680 0.580277 -0.006679 -0.000407 0.000103 -0.000459 15 H -0.032447 -0.006679 0.593192 -0.005990 -0.000427 0.000103 16 H 0.008307 -0.000407 -0.005990 0.593487 -0.005990 -0.000407 17 H -0.004013 0.000103 -0.000427 -0.005990 0.593192 -0.006679 18 H -0.003408 -0.000459 0.000103 -0.000407 -0.006679 0.580277 19 H -0.009920 0.000112 0.000001 0.000000 0.000063 0.001345 20 H -0.000406 0.000001 0.000000 0.000000 0.000000 0.000063 21 H -0.000364 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000396 0.000063 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C 0.002631 0.015051 -0.044204 0.396826 2 C 0.016755 -0.055178 0.403284 -0.055178 3 C -0.031921 0.396826 -0.044204 0.015051 4 C 0.416680 -0.032447 0.008307 -0.004013 5 C -0.059087 0.012250 0.004393 0.012250 6 C -0.003408 -0.004013 0.008307 -0.032447 7 H -0.000459 0.000103 -0.000407 -0.006679 8 C -0.013374 0.004545 0.000415 0.004545 9 C 0.020323 0.000396 -0.000364 -0.000406 10 C -0.002569 0.000001 -0.000012 -0.000127 11 C -0.000463 0.000014 -0.000006 0.000014 12 C -0.000231 -0.000127 -0.000012 0.000001 13 C -0.009920 -0.000406 -0.000364 0.000396 14 H 0.000112 0.000001 0.000000 0.000063 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000063 0.000000 0.000000 0.000000 18 H 0.001345 0.000063 0.000000 0.000001 19 H 0.580277 -0.006679 -0.000407 0.000103 20 H -0.006679 0.593192 -0.005990 -0.000427 21 H -0.000407 -0.005990 0.593487 -0.005990 22 H 0.000103 -0.000427 -0.005990 0.593192 Mulliken charges: 1 1 C -0.146325 2 C -0.170151 3 C -0.146325 4 C -0.479504 5 C 0.991932 6 C -0.479504 7 H 0.090226 8 C 0.991932 9 C -0.479504 10 C -0.146325 11 C -0.170151 12 C -0.146325 13 C -0.479504 14 H 0.090226 15 H 0.082826 16 H 0.083771 17 H 0.082826 18 H 0.090226 19 H 0.090226 20 H 0.082826 21 H 0.083771 22 H 0.082826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063499 2 C -0.086380 3 C -0.063499 4 C -0.389277 5 C 0.991932 6 C -0.389277 8 C 0.991932 9 C -0.389277 10 C -0.063499 11 C -0.086380 12 C -0.063499 13 C -0.389277 Electronic spatial extent (au): = 2304.1917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.6463 YY= -64.4815 ZZ= -63.0870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9080 YY= 3.2567 ZZ= 4.6513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -11.5979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.6079 YYYY= -508.0074 ZZZZ= -2346.8749 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0231 XXZZ= -499.5003 YYZZ= -485.3921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.004876004025D+02 E-N=-2.275683499032D+03 KE= 4.613982148935D+02 Symmetry A KE= 1.495713637805D+02 Symmetry B1 KE= 1.468582304870D+02 Symmetry B2 KE= 8.226884805042D+01 Symmetry B3 KE= 8.269977257568D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,8,A16,13,D15,0 H,4,B18,5,A17,6,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.39117306 B2=1.39117306 B3=1.3896324 B4=1.4002122 B5=1.3896324 B6=1.08351762 B7=1.48380558 B8=1.4002122 B9=1.3896324 B10=1.39117306 B11=1.39117306 B12=1.3896324 B13=1.08351762 B14=1.08378112 B15=1.08343819 B16=1.08378112 B17=1.08351762 B18=1.08351762 B19=1.08378112 B20=1.08343819 B21=1.08378112 A1=119.42879135 A2=120.26490809 A3=120.9736896 A4=120.26490809 A5=119.53735215 A6=120.95300869 A7=120.95300869 A8=120.9736896 A9=120.26490809 A10=119.42879135 A11=120.26490809 A12=119.53735215 A13=120.0643931 A14=120.28560432 A15=119.66864891 A16=119.47239319 A17=119.47239319 A18=119.66864891 A19=120.28560432 A20=120.0643931 D1=-0.02593294 D2=0.05244062 D3=-0.02593294 D4=178.56406066 D5=179.97386557 D6=-139.50311739 D7=179.97386557 D8=0.05244062 D9=-0.02593294 D10=-0.02593294 D11=178.56406066 D12=179.45152501 D13=179.97406706 D14=-179.42708588 D15=-178.53870928 D16=-178.53870928 D17=-179.42708588 D18=179.97406706 D19=179.45152501 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\19-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. Biphe nyl\\0,1\C,0.0000840154,0.0288377655,0.0068210728\C,-0.002527881,0.000 0000004,1.3976927592\C,1.2077642453,-0.0288377652,2.0830567786\C,2.408 7100142,-0.0293688039,1.3839093003\C,2.4276539728,-0.0000000005,-0.015 8666799\C,1.2015474574,0.0293688033,-0.6914364255\H,1.1896983977,0.028 3640208,-1.7748887914\C,3.7102624863,-0.000000001,-0.7619192307\C,4.78 21863671,-0.8019121772,-0.3514192301\C,5.9833962316,-0.8026517077,-1.0 501126771\C,6.1404443401,-0.000000002,-2.1754786698\C,5.0845884259,0.8 026517042,-2.5953369956\C,3.8833890795,0.8019121746,-1.8966254659\H,3. 0768171836,1.4490240283,-2.2201968872\H,5.1986780637,1.4386289941,-3.4 654507506\H,7.0769733991,-0.0000000023,-2.7202278166\H,6.7961384988,-1 .4386289979,-0.7191075431\H,4.664685627,-1.4490240305,0.509655833\H,3. 3446317097,-0.0283640218,1.9298580243\H,1.2178807644,-0.0424710169,3.1 667049207\H,-0.9390569401,0.0000000008,1.942441906\H,-0.9368644088,0.0 424710176,-0.5377184483\\Version=EM64L-G09RevD.01\State=1-A\HF=-463.43 53333\RMSD=2.777e-09\RMSF=1.084e-05\Dipole=0.,0.,0.\Quadrupole=2.91038 31,-4.7495954,1.8392123,-1.4311541,-0.9416678,-2.4604304\PG=D02 [C2(H1 C1C1.C1C1H1),X(C8H8)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 26 minutes 58.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:16:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" ----------- 1. Biphenyl ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000840154,0.0288377655,0.0068210725 C,0,-0.0025278811,0.0000000004,1.3976927589 C,0,1.2077642452,-0.0288377651,2.0830567782 C,0,2.4087100141,-0.0293688039,1.3839092999 C,0,2.4276539728,-0.0000000005,-0.0158666803 C,0,1.2015474573,0.0293688034,-0.6914364259 H,0,1.1896983977,0.0283640209,-1.7748887918 C,0,3.7102624862,-0.000000001,-0.7619192311 C,0,4.782186367,-0.8019121771,-0.3514192305 C,0,5.9833962315,-0.8026517077,-1.0501126775 C,0,6.14044434,-0.0000000019,-2.1754786702 C,0,5.0845884258,0.8026517043,-2.5953369959 C,0,3.8833890794,0.8019121747,-1.8966254663 H,0,3.0768171836,1.4490240284,-2.2201968875 H,0,5.1986780637,1.4386289941,-3.4654507509 H,0,7.0769733991,-0.0000000023,-2.720227817 H,0,6.7961384987,-1.4386289979,-0.7191075434 H,0,4.664685627,-1.4490240305,0.5096558327 H,0,3.3446317097,-0.0283640217,1.929858024 H,0,1.2178807644,-0.0424710169,3.1667049203 H,0,-0.9390569401,0.0000000008,1.9424419056 H,0,-0.9368644089,0.0424710177,-0.5377184487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3896 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0834 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4838 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4002 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.4002 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3896 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3912 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3912 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3896 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0838 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2649 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.0644 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.6686 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4288 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.2856 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.2856 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2649 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 120.0644 calculate D2E/DX2 analytically ! ! A9 A(4,3,20) 119.6686 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9737 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 119.5374 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.4724 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.094 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.953 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.953 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9737 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.5374 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4724 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.953 calculate D2E/DX2 analytically ! ! A20 A(5,8,13) 120.953 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 118.094 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.9737 calculate D2E/DX2 analytically ! ! A23 A(8,9,18) 119.4724 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 119.5374 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.2649 calculate D2E/DX2 analytically ! ! A26 A(9,10,17) 119.6686 calculate D2E/DX2 analytically ! ! A27 A(11,10,17) 120.0644 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.4288 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 120.2856 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 120.2856 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.2649 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.0644 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 119.6686 calculate D2E/DX2 analytically ! ! A34 A(8,13,12) 120.9737 calculate D2E/DX2 analytically ! ! A35 A(8,13,14) 119.4724 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 119.5374 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0259 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 179.9741 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 179.4515 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) -0.5485 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 178.5641 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,5) -179.4271 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,7) -0.9155 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0259 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,20) 179.4515 calculate D2E/DX2 analytically ! ! D11 D(21,2,3,4) 179.9741 calculate D2E/DX2 analytically ! ! D12 D(21,2,3,20) -0.5485 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0524 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 178.5641 calculate D2E/DX2 analytically ! ! D15 D(20,3,4,5) -179.4271 calculate D2E/DX2 analytically ! ! D16 D(20,3,4,19) -0.9155 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0261 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.9739 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -178.5387 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,8) 1.4613 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0261 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -178.5387 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.9739 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 1.4613 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 40.4969 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,13) -139.5031 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -139.5031 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,13) 40.4969 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 179.9739 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,18) 1.4613 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,10) -0.0261 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,18) -178.5387 calculate D2E/DX2 analytically ! ! D33 D(5,8,13,12) 179.9739 calculate D2E/DX2 analytically ! ! D34 D(5,8,13,14) 1.4613 calculate D2E/DX2 analytically ! ! D35 D(9,8,13,12) -0.0261 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) -178.5387 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0524 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,17) -179.4271 calculate D2E/DX2 analytically ! ! D39 D(18,9,10,11) 178.5641 calculate D2E/DX2 analytically ! ! D40 D(18,9,10,17) -0.9155 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) -0.0259 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 179.9741 calculate D2E/DX2 analytically ! ! D43 D(17,10,11,12) 179.4515 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,16) -0.5485 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) -0.0259 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,15) 179.4515 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,13) 179.9741 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,15) -0.5485 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,8) 0.0524 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) 178.5641 calculate D2E/DX2 analytically ! ! D51 D(15,12,13,8) -179.4271 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,14) -0.9155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000084 0.028838 0.006821 2 6 0 -0.002528 0.000000 1.397693 3 6 0 1.207764 -0.028838 2.083057 4 6 0 2.408710 -0.029369 1.383909 5 6 0 2.427654 0.000000 -0.015867 6 6 0 1.201547 0.029369 -0.691436 7 1 0 1.189698 0.028364 -1.774889 8 6 0 3.710262 0.000000 -0.761919 9 6 0 4.782186 -0.801912 -0.351419 10 6 0 5.983396 -0.802652 -1.050113 11 6 0 6.140444 0.000000 -2.175479 12 6 0 5.084588 0.802652 -2.595337 13 6 0 3.883389 0.801912 -1.896625 14 1 0 3.076817 1.449024 -2.220197 15 1 0 5.198678 1.438629 -3.465451 16 1 0 7.076973 0.000000 -2.720228 17 1 0 6.796138 -1.438629 -0.719108 18 1 0 4.664686 -1.449024 0.509656 19 1 0 3.344632 -0.028364 1.929858 20 1 0 1.217881 -0.042471 3.166705 21 1 0 -0.939057 0.000000 1.942442 22 1 0 -0.936864 0.042471 -0.537718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391173 0.000000 3 C 2.402618 1.391173 0.000000 4 C 2.775111 2.411456 1.389632 0.000000 5 C 2.427847 2.811394 2.427847 1.400212 0.000000 6 C 1.389632 2.411456 2.775111 2.401614 1.400212 7 H 2.142352 3.389319 3.858412 3.386344 2.151162 8 C 3.789092 4.295199 3.789092 2.509877 1.483806 9 C 4.866928 5.157126 4.393269 3.039996 2.509877 10 C 6.132578 6.516693 5.763870 4.393269 3.789092 11 C 6.516693 7.106593 6.516693 5.157126 4.295199 12 C 5.763870 6.516693 6.132578 4.866928 3.789092 13 C 4.393269 5.157126 4.866928 3.691560 2.509877 14 H 4.054975 4.967007 4.918885 3.952416 2.716644 15 H 6.408554 7.264459 6.990478 5.784050 4.652726 16 H 7.584193 8.190031 7.584193 6.215906 5.378637 17 H 6.990478 7.264459 6.408554 5.065395 4.652726 18 H 4.918885 4.967007 4.054975 2.805203 2.716644 19 H 3.858412 3.389319 2.142352 1.083518 2.151162 20 H 3.387179 2.149559 1.083781 2.143970 3.405014 21 H 2.151615 1.083438 2.151615 3.394166 3.894832 22 H 1.083781 2.149559 3.387179 3.858845 3.405014 6 7 8 9 10 6 C 0.000000 7 H 1.083518 0.000000 8 C 2.509877 2.716644 0.000000 9 C 3.691560 3.952416 1.400212 0.000000 10 C 4.866928 4.918885 2.427847 1.389632 0.000000 11 C 5.157126 4.967007 2.811394 2.411456 1.391173 12 C 4.393269 4.054975 2.427847 2.775111 2.402618 13 C 3.039996 2.805203 1.400212 2.401614 2.775111 14 H 2.805203 2.403704 2.151162 3.386344 3.858412 15 H 5.065395 4.573704 3.405014 3.858845 3.387179 16 H 6.215906 5.962758 3.894832 3.394166 2.151615 17 H 5.784050 5.890578 3.405014 2.143970 1.083781 18 H 3.952416 4.413316 2.151162 1.083518 2.142352 19 H 3.386344 4.286269 2.716644 2.805203 4.054975 20 H 3.858845 4.942182 4.652726 5.065395 6.408554 21 H 3.394166 4.283801 5.378637 6.215906 7.584193 22 H 2.143970 2.460296 4.652726 5.784050 6.990478 11 12 13 14 15 11 C 0.000000 12 C 1.391173 0.000000 13 C 2.411456 1.389632 0.000000 14 H 3.389319 2.142352 1.083518 0.000000 15 H 2.149559 1.083781 2.143970 2.460296 0.000000 16 H 1.083438 2.151615 3.394166 4.283801 2.480525 17 H 2.149559 3.387179 3.858845 4.942182 4.286361 18 H 3.389319 3.858412 3.386344 4.286269 4.942182 19 H 4.967007 4.918885 3.952416 4.413316 5.890578 20 H 7.264459 6.990478 5.784050 5.890578 7.875652 21 H 8.190031 7.584193 6.215906 5.962758 8.305826 22 H 7.264459 6.408554 5.065395 4.573704 6.940155 16 17 18 19 20 16 H 0.000000 17 H 2.480525 0.000000 18 H 4.283801 2.460296 0.000000 19 H 5.962758 4.573704 2.403704 0.000000 20 H 8.305826 6.940155 4.573704 2.460296 0.000000 21 H 9.273469 8.305826 5.962758 4.283801 2.480525 22 H 8.305826 7.875652 5.890578 4.942182 4.286361 21 22 21 H 0.000000 22 H 2.480525 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416273 -1.126881 -2.851713 2 6 0 0.000000 0.000000 -3.553296 3 6 0 0.416273 1.126881 -2.851713 4 6 0 0.415589 1.126598 -1.462081 5 6 0 0.000000 0.000000 -0.741903 6 6 0 -0.415589 -1.126598 -1.462081 7 1 0 -0.764243 -2.002238 -0.927567 8 6 0 0.000000 0.000000 0.741903 9 6 0 -0.415589 1.126598 1.462081 10 6 0 -0.416273 1.126881 2.851713 11 6 0 0.000000 0.000000 3.553296 12 6 0 0.416273 -1.126881 2.851713 13 6 0 0.415589 -1.126598 1.462081 14 1 0 0.764243 -2.002238 0.927567 15 1 0 0.751062 -2.007269 3.387823 16 1 0 0.000000 0.000000 4.636735 17 1 0 -0.751062 2.007269 3.387823 18 1 0 -0.764243 2.002238 0.927567 19 1 0 0.764243 2.002238 -0.927567 20 1 0 0.751062 2.007269 -3.387823 21 1 0 0.000000 0.000000 -4.636735 22 1 0 -0.751062 -2.007269 -3.387823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8793831 0.5472442 0.4783333 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.4876004025 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.11D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.12D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124476/Gau-2269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (A) (B2) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B1) (B3) (A) (B1) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B3) (A) (B1) (B3) (B3) (B1) (A) (B2) (B1) (B3) (B2) (B3) (A) (B1) (B2) (B2) (A) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (A) (B3) (B2) (B2) (B1) (B3) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (B3) (A) (B1) (A) (B2) (B3) (B1) (B2) (B1) (A) (B3) (B1) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (A) (B2) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B3) (B1) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B1) (A) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (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. SCF Done: E(RB3LYP) = -463.435333303 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 382 NBasis= 384 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 382 NOA= 41 NOB= 41 NVA= 341 NVB= 341 **** Warning!!: The largest alpha MO coefficient is 0.19071852D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.83D-14 4.17D-09 XBig12= 2.63D+02 1.15D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.83D-14 4.17D-09 XBig12= 6.74D+01 1.74D+00. 24 vectors produced by pass 2 Test12= 5.83D-14 4.17D-09 XBig12= 3.15D+00 2.54D-01. 24 vectors produced by pass 3 Test12= 5.83D-14 4.17D-09 XBig12= 9.55D-02 4.77D-02. 24 vectors produced by pass 4 Test12= 5.83D-14 4.17D-09 XBig12= 1.56D-03 8.13D-03. 24 vectors produced by pass 5 Test12= 5.83D-14 4.17D-09 XBig12= 1.84D-05 5.13D-04. 24 vectors produced by pass 6 Test12= 5.83D-14 4.17D-09 XBig12= 1.12D-07 6.08D-05. 15 vectors produced by pass 7 Test12= 5.83D-14 4.17D-09 XBig12= 4.85D-10 5.21D-06. 7 vectors produced by pass 8 Test12= 5.83D-14 4.17D-09 XBig12= 3.11D-12 2.39D-07. 6 vectors produced by pass 9 Test12= 5.83D-14 4.17D-09 XBig12= 7.14D-13 1.52D-07. 5 vectors produced by pass 10 Test12= 5.83D-14 4.17D-09 XBig12= 8.49D-15 2.10D-08. 5 vectors produced by pass 11 Test12= 5.83D-14 4.17D-09 XBig12= 5.66D-15 1.62D-08. 4 vectors produced by pass 12 Test12= 5.83D-14 4.17D-09 XBig12= 3.55D-15 2.27D-08. 4 vectors produced by pass 13 Test12= 5.83D-14 4.17D-09 XBig12= 9.18D-15 1.87D-08. 4 vectors produced by pass 14 Test12= 5.83D-14 4.17D-09 XBig12= 1.02D-14 2.38D-08. 4 vectors produced by pass 15 Test12= 5.83D-14 4.17D-09 XBig12= 3.67D-15 1.30D-08. 4 vectors produced by pass 16 Test12= 5.83D-14 4.17D-09 XBig12= 1.33D-14 2.69D-08. 4 vectors produced by pass 17 Test12= 5.83D-14 4.17D-09 XBig12= 8.55D-15 1.50D-08. 2 vectors produced by pass 18 Test12= 5.83D-14 4.17D-09 XBig12= 4.47D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 232 with 24 vectors. Isotropic polarizability for W= 0.000000 142.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B1) (B2) (B2) (A) (B3) (B3) (B1) (A) (B2) Virtual (B3) (B1) (A) (A) (B2) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B1) (B3) (A) (B1) (B2) (B2) (B3) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B3) (A) (B1) (B3) (B3) (B1) (A) (B2) (B1) (B3) (B2) (B3) (A) (B1) (B2) (B2) (A) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (A) (B3) (B2) (B2) (B1) (B3) (B2) (B3) (B1) (A) (B2) (A) (B3) (B1) (B2) (B3) (B1) (A) (B2) (B2) (A) (B3) (B3) (A) (B1) (A) (B2) (B3) (B1) (B2) (B1) (A) (B3) (B1) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B3) (A) (B1) (A) (B1) (B2) (B3) (B2) (A) (B1) (A) (B2) (A) (B1) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B3) (B1) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B2) (B3) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B1) (A) (B3) (B1) (B2) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B1) (A) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18860 -10.18827 -10.17767 -10.17766 -10.17757 Alpha occ. eigenvalues -- -10.17757 -10.17676 -10.17676 -10.17671 -10.17671 Alpha occ. eigenvalues -- -10.17632 -10.17632 -0.87651 -0.85459 -0.78421 Alpha occ. eigenvalues -- -0.75688 -0.74964 -0.72760 -0.63089 -0.62463 Alpha occ. eigenvalues -- -0.59812 -0.58446 -0.53909 -0.50591 -0.47515 Alpha occ. eigenvalues -- -0.47196 -0.44725 -0.44580 -0.43106 -0.42738 Alpha occ. eigenvalues -- -0.42421 -0.38412 -0.37338 -0.36690 -0.35788 Alpha occ. eigenvalues -- -0.34443 -0.34271 -0.28324 -0.26132 -0.26119 Alpha occ. eigenvalues -- -0.23542 Alpha virt. eigenvalues -- -0.04087 -0.01996 -0.01746 0.00052 0.00836 Alpha virt. eigenvalues -- 0.01013 0.01844 0.02908 0.03004 0.04370 Alpha virt. eigenvalues -- 0.04613 0.04903 0.05236 0.05893 0.06835 Alpha virt. eigenvalues -- 0.07720 0.08092 0.08978 0.09599 0.10110 Alpha virt. eigenvalues -- 0.11383 0.11498 0.11674 0.11736 0.12819 Alpha virt. eigenvalues -- 0.12891 0.13675 0.14388 0.15315 0.15393 Alpha virt. eigenvalues -- 0.15782 0.15989 0.16195 0.16620 0.17039 Alpha virt. eigenvalues -- 0.18062 0.18424 0.19192 0.20014 0.20065 Alpha virt. eigenvalues -- 0.20070 0.20136 0.20372 0.20924 0.21657 Alpha virt. eigenvalues -- 0.21888 0.22465 0.22652 0.23071 0.23658 Alpha virt. eigenvalues -- 0.23722 0.24079 0.25224 0.25553 0.25561 Alpha virt. eigenvalues -- 0.26269 0.26976 0.27275 0.27728 0.29196 Alpha virt. eigenvalues -- 0.29316 0.30175 0.30259 0.30733 0.30849 Alpha virt. eigenvalues -- 0.32447 0.32788 0.33026 0.35775 0.36812 Alpha virt. eigenvalues -- 0.37737 0.42341 0.45048 0.48629 0.49167 Alpha virt. eigenvalues -- 0.49770 0.50161 0.50478 0.50748 0.51711 Alpha virt. eigenvalues -- 0.51805 0.52204 0.52276 0.54051 0.54383 Alpha virt. eigenvalues -- 0.55185 0.55386 0.55714 0.55973 0.57175 Alpha virt. eigenvalues -- 0.58069 0.58723 0.59524 0.61268 0.61600 Alpha virt. eigenvalues -- 0.63030 0.63032 0.63399 0.63754 0.63959 Alpha virt. eigenvalues -- 0.64386 0.65220 0.65793 0.66265 0.67168 Alpha virt. eigenvalues -- 0.67503 0.69762 0.70779 0.70818 0.72311 Alpha virt. eigenvalues -- 0.72422 0.73941 0.74006 0.75515 0.76035 Alpha virt. eigenvalues -- 0.76534 0.76827 0.77655 0.78703 0.79094 Alpha virt. eigenvalues -- 0.79841 0.79911 0.80440 0.81225 0.81369 Alpha virt. eigenvalues -- 0.81874 0.82414 0.82524 0.83188 0.84009 Alpha virt. eigenvalues -- 0.86519 0.87218 0.87425 0.87526 0.91569 Alpha virt. eigenvalues -- 0.91878 0.93197 0.93464 0.97639 0.97683 Alpha virt. eigenvalues -- 1.03260 1.04236 1.04288 1.08766 1.08916 Alpha virt. eigenvalues -- 1.12137 1.13428 1.15216 1.15531 1.16398 Alpha virt. eigenvalues -- 1.19090 1.19343 1.19734 1.22874 1.23942 Alpha virt. eigenvalues -- 1.24293 1.27457 1.29050 1.29634 1.31216 Alpha virt. eigenvalues -- 1.31262 1.32241 1.34449 1.34549 1.35250 Alpha virt. eigenvalues -- 1.36063 1.37275 1.38583 1.39230 1.39969 Alpha virt. eigenvalues -- 1.41986 1.43108 1.45073 1.47631 1.48515 Alpha virt. eigenvalues -- 1.50034 1.54204 1.54556 1.55321 1.55940 Alpha virt. eigenvalues -- 1.56057 1.58652 1.60019 1.60207 1.62664 Alpha virt. eigenvalues -- 1.67236 1.67541 1.68662 1.72334 1.72799 Alpha virt. eigenvalues -- 1.76829 1.77332 1.78373 1.78739 1.82110 Alpha virt. eigenvalues -- 1.92535 1.96139 1.96408 1.96945 1.99982 Alpha virt. eigenvalues -- 2.01432 2.11458 2.12515 2.22093 2.23041 Alpha virt. eigenvalues -- 2.23697 2.24479 2.33323 2.33758 2.34660 Alpha virt. eigenvalues -- 2.34825 2.48497 2.50918 2.54399 2.63653 Alpha virt. eigenvalues -- 2.65417 2.66219 2.66444 2.66630 2.66812 Alpha virt. eigenvalues -- 2.66962 2.73175 2.73868 2.74776 2.75416 Alpha virt. eigenvalues -- 2.75562 2.75704 2.76563 2.82071 2.83875 Alpha virt. eigenvalues -- 2.84536 2.84858 2.86091 2.87396 2.87915 Alpha virt. eigenvalues -- 2.89919 2.90122 2.91556 2.96268 2.98493 Alpha virt. eigenvalues -- 3.00267 3.01515 3.07026 3.07030 3.09289 Alpha virt. eigenvalues -- 3.10172 3.10608 3.12649 3.14621 3.17119 Alpha virt. eigenvalues -- 3.18325 3.18732 3.20797 3.22456 3.25425 Alpha virt. eigenvalues -- 3.26154 3.27008 3.27976 3.28232 3.29433 Alpha virt. eigenvalues -- 3.29850 3.32001 3.33539 3.34144 3.34569 Alpha virt. eigenvalues -- 3.34623 3.37971 3.39227 3.41760 3.45125 Alpha virt. eigenvalues -- 3.47278 3.47843 3.50171 3.50214 3.52742 Alpha virt. eigenvalues -- 3.52939 3.54014 3.54781 3.56632 3.57786 Alpha virt. eigenvalues -- 3.58937 3.59534 3.59946 3.60436 3.61130 Alpha virt. eigenvalues -- 3.63258 3.63825 3.65098 3.68780 3.70632 Alpha virt. eigenvalues -- 3.71468 3.73910 3.74003 3.75527 3.76128 Alpha virt. eigenvalues -- 3.76709 3.77317 3.77624 3.84241 3.84598 Alpha virt. eigenvalues -- 3.84809 3.88388 3.88998 3.89408 3.92000 Alpha virt. eigenvalues -- 3.92636 3.93748 3.94075 3.94919 3.95948 Alpha virt. eigenvalues -- 3.97629 4.00040 4.07537 4.11259 4.12203 Alpha virt. eigenvalues -- 4.15598 4.16321 4.40278 4.54019 4.54675 Alpha virt. eigenvalues -- 4.59505 4.61732 4.69556 4.79084 4.82764 Alpha virt. eigenvalues -- 4.82847 5.08736 5.29829 5.30161 23.63230 Alpha virt. eigenvalues -- 23.75569 23.93465 24.00255 24.01097 24.03304 Alpha virt. eigenvalues -- 24.08596 24.08785 24.12734 24.13291 24.14753 Alpha virt. eigenvalues -- 24.26199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.406338 0.647093 -0.219138 -0.047516 -0.397846 0.262097 2 C 0.647093 5.067294 0.647093 -0.084509 -0.311979 -0.084509 3 C -0.219138 0.647093 5.406338 0.262097 -0.397846 -0.047516 4 C -0.047516 -0.084509 0.262097 7.148579 0.388717 -1.571979 5 C -0.397846 -0.311979 -0.397846 0.388717 6.553537 0.388717 6 C 0.262097 -0.084509 -0.047516 -1.571979 0.388717 7.148579 7 H -0.031921 0.016755 0.002631 -0.003408 -0.059087 0.416680 8 C 0.112504 -0.046340 0.112504 -0.169965 -0.947444 -0.169965 9 C 0.016912 0.002069 0.026980 -0.144264 -0.169965 0.257234 10 C -0.003582 0.003199 0.003839 0.026980 0.112504 0.016912 11 C 0.003199 -0.000063 0.003199 0.002069 -0.046340 0.002069 12 C 0.003839 0.003199 -0.003582 0.016912 0.112504 0.026980 13 C 0.026980 0.002069 0.016912 0.257234 -0.169965 -0.144264 14 H -0.002569 -0.000463 -0.000231 -0.009920 -0.013374 0.020323 15 H 0.000001 0.000014 -0.000127 -0.000406 0.004545 0.000396 16 H -0.000012 -0.000006 -0.000012 -0.000364 0.000415 -0.000364 17 H -0.000127 0.000014 0.000001 0.000396 0.004545 -0.000406 18 H -0.000231 -0.000463 -0.002569 0.020323 -0.013374 -0.009920 19 H 0.002631 0.016755 -0.031921 0.416680 -0.059087 -0.003408 20 H 0.015051 -0.055178 0.396826 -0.032447 0.012250 -0.004013 21 H -0.044204 0.403284 -0.044204 0.008307 0.004393 0.008307 22 H 0.396826 -0.055178 0.015051 -0.004013 0.012250 -0.032447 7 8 9 10 11 12 1 C -0.031921 0.112504 0.016912 -0.003582 0.003199 0.003839 2 C 0.016755 -0.046340 0.002069 0.003199 -0.000063 0.003199 3 C 0.002631 0.112504 0.026980 0.003839 0.003199 -0.003582 4 C -0.003408 -0.169965 -0.144264 0.026980 0.002069 0.016912 5 C -0.059087 -0.947444 -0.169965 0.112504 -0.046340 0.112504 6 C 0.416680 -0.169965 0.257234 0.016912 0.002069 0.026980 7 H 0.580277 -0.013374 -0.009920 -0.000231 -0.000463 -0.002569 8 C -0.013374 6.553537 0.388717 -0.397846 -0.311979 -0.397846 9 C -0.009920 0.388717 7.148579 0.262097 -0.084509 -0.047516 10 C -0.000231 -0.397846 0.262097 5.406338 0.647093 -0.219138 11 C -0.000463 -0.311979 -0.084509 0.647093 5.067294 0.647093 12 C -0.002569 -0.397846 -0.047516 -0.219138 0.647093 5.406338 13 C 0.020323 0.388717 -1.571979 -0.047516 -0.084509 0.262097 14 H 0.001345 -0.059087 -0.003408 0.002631 0.016755 -0.031921 15 H 0.000063 0.012250 -0.004013 0.015051 -0.055178 0.396826 16 H 0.000000 0.004393 0.008307 -0.044204 0.403284 -0.044204 17 H 0.000001 0.012250 -0.032447 0.396826 -0.055178 0.015051 18 H 0.000112 -0.059087 0.416680 -0.031921 0.016755 0.002631 19 H -0.000459 -0.013374 0.020323 -0.002569 -0.000463 -0.000231 20 H 0.000103 0.004545 0.000396 0.000001 0.000014 -0.000127 21 H -0.000407 0.000415 -0.000364 -0.000012 -0.000006 -0.000012 22 H -0.006679 0.004545 -0.000406 -0.000127 0.000014 0.000001 13 14 15 16 17 18 1 C 0.026980 -0.002569 0.000001 -0.000012 -0.000127 -0.000231 2 C 0.002069 -0.000463 0.000014 -0.000006 0.000014 -0.000463 3 C 0.016912 -0.000231 -0.000127 -0.000012 0.000001 -0.002569 4 C 0.257234 -0.009920 -0.000406 -0.000364 0.000396 0.020323 5 C -0.169965 -0.013374 0.004545 0.000415 0.004545 -0.013374 6 C -0.144264 0.020323 0.000396 -0.000364 -0.000406 -0.009920 7 H 0.020323 0.001345 0.000063 0.000000 0.000001 0.000112 8 C 0.388717 -0.059087 0.012250 0.004393 0.012250 -0.059087 9 C -1.571979 -0.003408 -0.004013 0.008307 -0.032447 0.416680 10 C -0.047516 0.002631 0.015051 -0.044204 0.396826 -0.031921 11 C -0.084509 0.016755 -0.055178 0.403284 -0.055178 0.016755 12 C 0.262097 -0.031921 0.396826 -0.044204 0.015051 0.002631 13 C 7.148579 0.416680 -0.032447 0.008307 -0.004013 -0.003408 14 H 0.416680 0.580277 -0.006679 -0.000407 0.000103 -0.000459 15 H -0.032447 -0.006679 0.593192 -0.005990 -0.000427 0.000103 16 H 0.008307 -0.000407 -0.005990 0.593487 -0.005990 -0.000407 17 H -0.004013 0.000103 -0.000427 -0.005990 0.593192 -0.006679 18 H -0.003408 -0.000459 0.000103 -0.000407 -0.006679 0.580277 19 H -0.009920 0.000112 0.000001 0.000000 0.000063 0.001345 20 H -0.000406 0.000001 0.000000 0.000000 0.000000 0.000063 21 H -0.000364 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000396 0.000063 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C 0.002631 0.015051 -0.044204 0.396826 2 C 0.016755 -0.055178 0.403284 -0.055178 3 C -0.031921 0.396826 -0.044204 0.015051 4 C 0.416680 -0.032447 0.008307 -0.004013 5 C -0.059087 0.012250 0.004393 0.012250 6 C -0.003408 -0.004013 0.008307 -0.032447 7 H -0.000459 0.000103 -0.000407 -0.006679 8 C -0.013374 0.004545 0.000415 0.004545 9 C 0.020323 0.000396 -0.000364 -0.000406 10 C -0.002569 0.000001 -0.000012 -0.000127 11 C -0.000463 0.000014 -0.000006 0.000014 12 C -0.000231 -0.000127 -0.000012 0.000001 13 C -0.009920 -0.000406 -0.000364 0.000396 14 H 0.000112 0.000001 0.000000 0.000063 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000063 0.000000 0.000000 0.000000 18 H 0.001345 0.000063 0.000000 0.000001 19 H 0.580277 -0.006679 -0.000407 0.000103 20 H -0.006679 0.593192 -0.005990 -0.000427 21 H -0.000407 -0.005990 0.593487 -0.005990 22 H 0.000103 -0.000427 -0.005990 0.593192 Mulliken charges: 1 1 C -0.146325 2 C -0.170151 3 C -0.146325 4 C -0.479504 5 C 0.991932 6 C -0.479504 7 H 0.090226 8 C 0.991932 9 C -0.479504 10 C -0.146325 11 C -0.170151 12 C -0.146325 13 C -0.479504 14 H 0.090226 15 H 0.082826 16 H 0.083771 17 H 0.082826 18 H 0.090226 19 H 0.090226 20 H 0.082826 21 H 0.083771 22 H 0.082826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063498 2 C -0.086380 3 C -0.063498 4 C -0.389277 5 C 0.991932 6 C -0.389277 8 C 0.991932 9 C -0.389277 10 C -0.063498 11 C -0.086380 12 C -0.063498 13 C -0.389277 APT charges: 1 1 C -0.010700 2 C -0.070225 3 C -0.010700 4 C -0.086864 5 C 0.102542 6 C -0.086864 7 H 0.042985 8 C 0.102542 9 C -0.086864 10 C -0.010700 11 C -0.070225 12 C -0.010700 13 C -0.086864 14 H 0.042985 15 H 0.023441 16 H 0.029959 17 H 0.023441 18 H 0.042985 19 H 0.042985 20 H 0.023441 21 H 0.029959 22 H 0.023441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012741 2 C -0.040265 3 C 0.012741 4 C -0.043879 5 C 0.102542 6 C -0.043879 8 C 0.102542 9 C -0.043879 10 C 0.012741 11 C -0.040265 12 C 0.012741 13 C -0.043879 Electronic spatial extent (au): = 2304.1917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.6463 YY= -64.4815 ZZ= -63.0870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9080 YY= 3.2567 ZZ= 4.6513 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -11.5979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.6079 YYYY= -508.0074 ZZZZ= -2346.8750 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.0231 XXZZ= -499.5003 YYZZ= -485.3921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.004876004025D+02 E-N=-2.275683498695D+03 KE= 4.613982147157D+02 Symmetry A KE= 1.495713637377D+02 Symmetry B1 KE= 1.468582304489D+02 Symmetry B2 KE= 8.226884800219D+01 Symmetry B3 KE= 8.269977252689D+01 Exact polarizability: 85.351 0.000 135.946 0.000 0.000 207.167 Approx polarizability: 139.743 0.000 241.553 0.000 0.000 298.862 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5686 0.0004 0.0005 0.0005 3.3183 12.2669 Low frequencies --- 64.0039 94.0162 126.1760 Diagonal vibrational polarizability: 10.6780714 1.8819998 1.5072221 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 B3 B2 Frequencies -- 64.0039 94.0160 126.1750 Red. masses -- 3.6826 4.3591 4.0431 Frc consts -- 0.0089 0.0227 0.0379 IR Inten -- 0.0000 0.8833 0.1323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.01 0.10 -0.02 -0.04 -0.01 0.08 -0.11 2 6 0.00 0.00 0.01 0.23 -0.04 0.00 -0.06 0.17 0.00 3 6 0.17 -0.06 0.01 0.10 -0.02 0.04 -0.01 0.08 0.11 4 6 0.16 -0.06 0.01 -0.12 0.01 0.04 0.04 -0.09 0.11 5 6 0.00 0.00 0.00 -0.21 0.01 0.00 0.03 -0.16 0.00 6 6 -0.16 0.06 0.01 -0.12 0.01 -0.04 0.04 -0.09 -0.11 7 1 -0.27 0.11 0.02 -0.19 0.01 -0.08 0.06 -0.16 -0.20 8 6 0.00 0.00 0.00 -0.21 -0.01 0.00 -0.03 -0.16 0.00 9 6 -0.16 -0.06 -0.01 -0.12 -0.01 0.04 -0.04 -0.09 -0.11 10 6 -0.17 -0.06 -0.01 0.10 0.02 0.04 0.01 0.08 -0.11 11 6 0.00 0.00 -0.01 0.23 0.04 0.00 0.06 0.17 0.00 12 6 0.17 0.06 -0.01 0.10 0.02 -0.04 0.01 0.08 0.11 13 6 0.16 0.06 -0.01 -0.12 -0.01 -0.04 -0.04 -0.09 0.11 14 1 0.27 0.11 -0.02 -0.19 -0.01 -0.08 -0.06 -0.16 0.20 15 1 0.30 0.11 0.00 0.18 0.03 -0.08 0.03 0.14 0.20 16 1 0.00 0.00 -0.01 0.42 0.07 0.00 0.13 0.30 0.00 17 1 -0.30 -0.11 0.00 0.18 0.03 0.08 0.03 0.14 -0.20 18 1 -0.27 -0.11 -0.02 -0.19 -0.01 0.08 -0.06 -0.16 -0.20 19 1 0.27 -0.11 0.02 -0.19 0.01 0.08 0.06 -0.16 0.20 20 1 0.30 -0.11 0.00 0.18 -0.03 0.08 -0.03 0.14 0.20 21 1 0.00 0.00 0.01 0.42 -0.07 0.00 -0.13 0.30 0.00 22 1 -0.30 0.11 0.00 0.18 -0.03 -0.08 -0.03 0.14 -0.20 4 5 6 B2 A B3 Frequencies -- 267.5548 313.1212 368.7503 Red. masses -- 4.0902 6.3325 3.8248 Frc consts -- 0.1725 0.3658 0.3064 IR Inten -- 0.0066 0.0000 0.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.01 -0.04 0.21 -0.05 0.04 0.08 2 6 -0.17 0.01 0.00 0.00 0.00 0.27 0.11 -0.08 0.00 3 6 0.03 -0.02 -0.05 -0.01 0.04 0.21 -0.05 0.04 -0.08 4 6 0.20 -0.01 -0.05 0.01 0.04 0.19 -0.05 0.16 -0.07 5 6 0.12 0.05 0.00 0.00 0.00 0.07 0.12 0.11 0.00 6 6 0.20 -0.01 0.05 -0.01 -0.04 0.19 -0.05 0.16 0.07 7 1 0.27 -0.01 0.09 -0.02 0.01 0.25 -0.14 0.24 0.14 8 6 -0.12 0.05 0.00 0.00 0.00 -0.07 0.12 -0.11 0.00 9 6 -0.20 -0.01 0.05 -0.01 0.04 -0.19 -0.05 -0.16 -0.07 10 6 -0.03 -0.02 0.05 0.01 0.04 -0.21 -0.05 -0.04 -0.08 11 6 0.17 0.01 0.00 0.00 0.00 -0.27 0.11 0.08 0.00 12 6 -0.03 -0.02 -0.05 -0.01 -0.04 -0.21 -0.05 -0.04 0.08 13 6 -0.20 -0.01 -0.05 0.01 -0.04 -0.19 -0.05 -0.16 0.07 14 1 -0.27 -0.01 -0.09 0.02 0.01 -0.25 -0.14 -0.24 0.14 15 1 0.01 -0.04 -0.11 -0.03 -0.02 -0.17 -0.12 -0.02 0.16 16 1 0.41 0.05 0.00 0.00 0.00 -0.27 0.23 0.21 0.00 17 1 0.01 -0.04 0.11 0.03 0.02 -0.17 -0.12 -0.02 -0.16 18 1 -0.27 -0.01 0.09 -0.02 -0.01 -0.25 -0.14 -0.24 -0.14 19 1 0.27 -0.01 -0.09 0.02 -0.01 0.25 -0.14 0.24 -0.14 20 1 -0.01 -0.04 -0.11 -0.03 0.02 0.17 -0.12 0.02 -0.16 21 1 -0.41 0.05 0.00 0.00 0.00 0.27 0.23 -0.21 0.00 22 1 -0.01 -0.04 0.11 0.03 -0.02 0.17 -0.12 0.02 0.16 7 8 9 B1 A B3 Frequencies -- 414.4901 420.2907 502.5354 Red. masses -- 2.8810 2.8997 3.5340 Frc consts -- 0.2916 0.3018 0.5258 IR Inten -- 0.4693 0.0000 8.7372 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.00 -0.13 0.05 0.01 -0.09 0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.14 -0.02 0.00 3 6 -0.14 0.05 0.00 0.13 -0.05 0.01 -0.09 0.02 0.05 4 6 0.14 -0.05 0.00 -0.14 0.05 0.00 -0.03 -0.10 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.15 0.00 6 6 -0.14 0.05 0.00 0.14 -0.05 0.00 -0.03 -0.10 -0.03 7 1 -0.30 0.11 0.00 0.31 -0.12 0.00 -0.22 -0.06 -0.09 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.15 0.00 9 6 0.14 0.05 0.00 0.14 0.05 0.00 -0.03 0.10 0.03 10 6 -0.14 -0.05 0.00 -0.13 -0.05 -0.01 -0.09 -0.02 0.05 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.14 0.02 0.00 12 6 0.14 0.05 0.00 0.13 0.05 -0.01 -0.09 -0.02 -0.05 13 6 -0.14 -0.05 0.00 -0.14 -0.05 0.00 -0.03 0.10 -0.03 14 1 -0.30 -0.11 0.00 -0.31 -0.12 0.00 -0.22 0.06 -0.09 15 1 0.30 0.11 0.00 0.30 0.11 -0.01 -0.28 -0.13 -0.11 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.23 0.00 0.00 17 1 -0.30 -0.11 0.00 -0.30 -0.11 -0.01 -0.28 -0.13 0.11 18 1 0.30 0.11 0.00 0.31 0.12 0.00 -0.22 0.06 0.09 19 1 0.30 -0.11 0.00 -0.31 0.12 0.00 -0.22 -0.06 0.09 20 1 -0.30 0.11 0.00 0.30 -0.11 0.01 -0.28 0.13 0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.00 0.00 22 1 0.30 -0.11 0.00 -0.30 0.11 0.01 -0.28 0.13 -0.11 10 11 12 B2 B1 B3 Frequencies -- 557.7883 627.8449 630.3947 Red. masses -- 2.8116 6.9210 6.4720 Frc consts -- 0.5154 1.6074 1.5154 IR Inten -- 3.2283 7.1942 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.00 0.06 0.16 -0.02 0.07 0.16 0.18 2 6 0.12 -0.06 0.00 0.00 0.00 -0.27 0.02 0.10 0.00 3 6 -0.09 0.03 0.00 -0.06 -0.16 -0.02 0.07 0.16 -0.18 4 6 0.05 0.01 0.00 -0.06 -0.17 0.03 -0.06 -0.13 -0.17 5 6 0.19 -0.05 0.00 0.00 0.00 0.27 -0.05 -0.09 0.00 6 6 0.05 0.01 0.00 0.06 0.17 0.03 -0.06 -0.13 0.17 7 1 -0.18 0.11 0.02 0.01 0.06 -0.18 -0.07 -0.18 0.07 8 6 -0.19 -0.05 0.00 0.00 0.00 0.27 -0.05 0.09 0.00 9 6 -0.05 0.01 0.00 -0.06 0.17 0.03 -0.06 0.13 -0.17 10 6 0.09 0.03 0.00 -0.06 0.16 -0.02 0.07 -0.16 -0.18 11 6 -0.12 -0.06 0.00 0.00 0.00 -0.27 0.02 -0.10 0.00 12 6 0.09 0.03 0.00 0.06 -0.16 -0.02 0.07 -0.16 0.18 13 6 -0.05 0.01 0.00 0.06 -0.17 0.03 -0.06 0.13 0.17 14 1 0.18 0.11 -0.02 0.01 -0.06 -0.18 -0.07 0.18 0.07 15 1 0.37 0.12 -0.02 0.01 -0.05 0.20 0.11 -0.21 0.08 16 1 -0.13 -0.06 0.00 0.00 0.00 -0.27 -0.09 0.18 0.00 17 1 0.37 0.12 0.02 -0.01 0.05 0.20 0.11 -0.21 -0.08 18 1 0.18 0.11 0.02 -0.01 0.06 -0.18 -0.07 0.18 -0.07 19 1 -0.18 0.11 -0.02 -0.01 -0.06 -0.18 -0.07 -0.18 -0.07 20 1 -0.37 0.12 -0.02 -0.01 -0.05 0.20 0.11 0.21 -0.08 21 1 0.13 -0.06 0.00 0.00 0.00 -0.27 -0.09 -0.18 0.00 22 1 -0.37 0.12 0.02 0.01 0.05 0.20 0.11 0.21 0.08 13 14 15 B2 B2 B3 Frequencies -- 642.4217 710.1347 714.6434 Red. masses -- 6.2664 1.6348 1.7312 Frc consts -- 1.5237 0.4857 0.5209 IR Inten -- 0.0761 11.1894 68.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.18 -0.09 0.03 0.00 0.09 -0.04 0.00 2 6 0.06 0.08 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 3 6 0.04 0.16 -0.18 -0.09 0.03 0.00 0.09 -0.04 0.00 4 6 -0.03 -0.15 -0.16 0.05 -0.01 0.00 -0.05 0.02 0.00 5 6 -0.03 -0.10 0.00 -0.06 0.02 0.00 0.06 -0.02 0.00 6 6 -0.03 -0.15 0.16 0.05 -0.01 0.00 -0.05 0.02 0.00 7 1 -0.07 -0.20 0.06 0.33 -0.13 -0.01 -0.33 0.12 -0.01 8 6 0.03 -0.10 0.00 0.06 0.02 0.00 0.06 0.02 0.00 9 6 0.03 -0.15 0.16 -0.05 -0.01 0.00 -0.05 -0.02 0.00 10 6 -0.04 0.16 0.18 0.09 0.03 0.00 0.09 0.04 0.00 11 6 -0.06 0.08 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 12 6 -0.04 0.16 -0.18 0.09 0.03 0.00 0.09 0.04 0.00 13 6 0.03 -0.15 -0.16 -0.05 -0.01 0.00 -0.05 -0.02 0.00 14 1 0.07 -0.20 -0.06 -0.33 -0.13 0.01 -0.33 -0.12 -0.01 15 1 0.00 0.24 -0.08 -0.13 -0.06 0.00 -0.12 -0.04 -0.01 16 1 0.05 -0.20 0.00 -0.40 -0.15 0.00 -0.40 -0.16 0.00 17 1 0.00 0.24 0.08 -0.13 -0.06 0.00 -0.12 -0.04 0.01 18 1 0.07 -0.20 0.06 -0.33 -0.13 -0.01 -0.33 -0.12 0.01 19 1 -0.07 -0.20 -0.06 0.33 -0.13 0.01 -0.33 0.12 0.01 20 1 0.00 0.24 -0.08 0.13 -0.06 0.00 -0.12 0.04 0.01 21 1 -0.05 -0.20 0.00 0.40 -0.15 0.00 -0.40 0.16 0.00 22 1 0.00 0.24 0.08 0.13 -0.06 0.00 -0.12 0.04 -0.01 16 17 18 B3 A B2 Frequencies -- 753.6788 757.6756 795.6391 Red. masses -- 1.8540 5.6505 2.0171 Frc consts -- 0.6205 1.9112 0.7523 IR Inten -- 67.4559 0.0000 6.8990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.07 -0.18 -0.09 0.00 -0.01 -0.01 2 6 0.09 -0.04 0.00 0.00 0.00 0.18 0.09 -0.03 0.00 3 6 -0.01 0.01 -0.01 0.07 0.18 -0.09 0.00 -0.01 0.01 4 6 0.08 -0.01 0.00 0.06 0.16 -0.07 0.05 -0.02 0.01 5 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.16 0.06 0.00 6 6 0.08 -0.01 0.00 -0.06 -0.16 -0.07 0.05 -0.02 -0.01 7 1 -0.06 0.04 0.01 -0.02 -0.11 0.05 0.05 -0.03 -0.01 8 6 -0.12 -0.04 0.00 0.00 0.00 0.12 0.16 0.06 0.00 9 6 0.08 0.01 0.00 -0.06 0.16 0.07 -0.05 -0.02 -0.01 10 6 -0.01 -0.01 -0.01 -0.07 0.18 0.09 0.00 -0.01 -0.01 11 6 0.09 0.04 0.00 0.00 0.00 -0.18 -0.09 -0.03 0.00 12 6 -0.01 -0.01 0.01 0.07 -0.18 0.09 0.00 -0.01 0.01 13 6 0.08 0.01 0.00 0.06 -0.16 0.07 -0.05 -0.02 0.01 14 1 -0.06 -0.04 0.01 0.02 -0.11 -0.05 -0.05 -0.03 0.01 15 1 -0.39 -0.14 0.03 0.02 -0.06 0.33 0.35 0.13 0.02 16 1 -0.31 -0.09 0.00 0.00 0.00 -0.18 0.37 0.17 0.00 17 1 -0.39 -0.14 -0.03 -0.02 0.06 0.33 0.35 0.13 -0.02 18 1 -0.06 -0.04 -0.01 -0.02 0.11 -0.05 -0.05 -0.03 -0.01 19 1 -0.06 0.04 -0.01 0.02 0.11 0.05 0.05 -0.03 0.01 20 1 -0.39 0.14 -0.03 0.02 0.06 -0.33 -0.35 0.13 0.02 21 1 -0.31 0.09 0.00 0.00 0.00 0.18 -0.37 0.17 0.00 22 1 -0.39 0.14 0.03 -0.02 -0.06 -0.33 -0.35 0.13 -0.02 19 20 21 A B1 B3 Frequencies -- 854.0684 854.3870 922.2171 Red. masses -- 1.2452 1.2494 1.3711 Frc consts -- 0.5351 0.5373 0.6870 IR Inten -- 0.0000 0.2940 2.4588 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 -0.02 0.00 3 6 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 4 6 -0.05 0.02 0.00 0.05 -0.02 0.00 -0.07 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 6 6 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.07 0.02 0.00 7 1 -0.33 0.13 0.01 0.33 -0.13 0.01 0.36 -0.15 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 9 6 0.05 0.02 0.00 0.05 0.02 0.00 -0.07 -0.02 0.00 10 6 0.05 0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.02 0.00 12 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 13 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.07 -0.02 0.00 14 1 0.33 0.13 -0.01 0.33 0.13 0.01 0.36 0.15 0.01 15 1 0.32 0.12 0.00 0.32 0.12 0.00 -0.03 -0.01 -0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.39 -0.16 0.00 17 1 -0.32 -0.12 0.00 -0.32 -0.12 0.00 -0.03 -0.01 0.01 18 1 -0.33 -0.13 -0.01 -0.33 -0.13 0.01 0.36 0.15 -0.01 19 1 0.33 -0.13 0.01 -0.33 0.13 0.01 0.36 -0.15 -0.01 20 1 0.32 -0.12 0.00 -0.32 0.12 0.00 -0.03 0.01 0.01 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.39 0.16 0.00 22 1 -0.32 0.12 0.00 0.32 -0.12 0.00 -0.03 0.01 -0.01 22 23 24 B2 B1 A Frequencies -- 939.6026 979.3242 979.6407 Red. masses -- 1.5264 1.3731 1.3863 Frc consts -- 0.7940 0.7759 0.7838 IR Inten -- 1.0729 0.5919 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 -0.02 0.00 0.06 -0.02 0.00 2 6 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.01 -0.06 0.02 0.00 -0.06 0.02 0.00 4 6 0.07 -0.04 0.00 0.06 -0.02 0.00 0.05 -0.03 -0.01 5 6 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.04 0.00 -0.06 0.02 0.00 -0.05 0.03 -0.01 7 1 -0.36 0.14 0.01 0.32 -0.12 0.00 0.32 -0.12 -0.01 8 6 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.04 0.00 0.06 0.02 0.00 -0.05 -0.03 0.01 10 6 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.06 0.02 0.00 11 6 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 12 6 0.00 0.00 0.01 0.06 0.02 0.00 -0.06 -0.02 0.00 13 6 -0.07 -0.04 0.00 -0.06 -0.02 0.00 0.05 0.03 0.01 14 1 0.36 0.14 -0.01 0.32 0.12 0.00 -0.32 -0.12 0.01 15 1 0.02 0.01 0.02 -0.33 -0.12 0.00 0.33 0.13 0.00 16 1 -0.40 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 17 1 0.02 0.01 -0.02 0.33 0.12 0.00 -0.33 -0.13 0.00 18 1 0.36 0.14 0.01 -0.32 -0.12 0.00 0.32 0.12 0.01 19 1 -0.36 0.14 -0.01 -0.32 0.12 0.00 -0.32 0.12 -0.01 20 1 -0.02 0.01 0.02 0.33 -0.12 0.00 0.33 -0.13 0.00 21 1 0.40 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.02 22 1 -0.02 0.01 -0.02 -0.33 0.12 0.00 -0.33 0.13 0.00 25 26 27 B2 B3 B1 Frequencies -- 998.5627 998.7475 1011.2842 Red. masses -- 1.3055 1.2924 6.3418 Frc consts -- 0.7669 0.7595 3.8213 IR Inten -- 0.0228 0.1035 1.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.05 -0.02 0.00 0.04 0.10 0.07 2 6 -0.06 0.02 0.00 -0.06 0.02 0.00 0.00 0.00 0.25 3 6 0.06 -0.02 0.00 0.05 -0.02 0.00 -0.04 -0.10 0.07 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.08 -0.21 -0.12 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.08 0.21 -0.12 7 1 0.19 -0.08 -0.01 0.18 -0.07 0.00 0.10 0.23 -0.10 8 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 9 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.08 0.21 -0.12 10 6 -0.06 -0.02 0.00 0.05 0.02 0.00 -0.04 0.10 0.07 11 6 0.06 0.02 0.00 -0.06 -0.02 0.00 0.00 0.00 0.25 12 6 -0.06 -0.02 0.00 0.05 0.02 0.00 0.04 -0.10 0.07 13 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.08 -0.21 -0.12 14 1 -0.19 -0.08 0.01 0.18 0.07 0.00 0.10 -0.23 -0.10 15 1 0.33 0.12 -0.01 -0.34 -0.13 0.00 0.03 -0.11 0.08 16 1 -0.35 -0.14 0.00 0.37 0.13 0.00 0.00 0.00 0.26 17 1 0.33 0.12 0.01 -0.34 -0.13 0.00 -0.03 0.11 0.08 18 1 -0.19 -0.08 -0.01 0.18 0.07 0.00 -0.10 0.23 -0.10 19 1 0.19 -0.08 0.01 0.18 -0.07 0.00 -0.10 -0.23 -0.10 20 1 -0.33 0.12 -0.01 -0.34 0.13 0.00 -0.03 -0.11 0.08 21 1 0.35 -0.14 0.00 0.37 -0.13 0.00 0.00 0.00 0.26 22 1 -0.33 0.12 0.01 -0.34 0.13 0.00 0.03 0.11 0.08 28 29 30 A B1 A Frequencies -- 1021.4629 1031.1633 1052.5163 Red. masses -- 5.9186 6.2123 2.2236 Frc consts -- 3.6385 3.8919 1.4513 IR Inten -- 0.0000 7.1682 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.08 0.22 0.11 0.05 0.13 0.02 2 6 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 0.10 3 6 0.02 0.03 -0.02 -0.08 -0.22 0.11 -0.05 -0.13 0.02 4 6 -0.10 -0.22 -0.13 0.05 0.13 0.04 0.02 0.05 -0.04 5 6 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.01 6 6 0.10 0.22 -0.13 -0.05 -0.13 0.04 -0.02 -0.05 -0.04 7 1 0.00 0.30 -0.08 -0.05 -0.18 -0.06 -0.08 -0.15 -0.24 8 6 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.01 9 6 0.10 -0.22 0.13 0.05 -0.13 0.04 -0.02 0.05 0.04 10 6 -0.02 0.03 0.02 -0.08 0.22 0.11 0.05 -0.13 -0.02 11 6 0.00 0.00 -0.27 0.00 0.00 -0.08 0.00 0.00 -0.10 12 6 0.02 -0.03 0.02 0.08 -0.22 0.11 -0.05 0.13 -0.02 13 6 -0.10 0.22 0.13 -0.05 0.13 0.04 0.02 -0.05 0.04 14 1 0.00 0.30 0.08 -0.05 0.18 -0.06 0.08 -0.15 0.24 15 1 -0.05 -0.04 0.01 0.10 -0.28 0.02 -0.10 0.26 0.23 16 1 0.00 0.00 -0.28 0.00 0.00 -0.08 0.00 0.00 -0.11 17 1 0.05 0.04 0.01 -0.10 0.28 0.02 0.10 -0.26 0.23 18 1 0.00 -0.30 0.08 0.05 -0.18 -0.06 -0.08 0.15 0.24 19 1 0.00 -0.30 -0.08 0.05 0.18 -0.06 0.08 0.15 -0.24 20 1 -0.05 0.04 -0.01 -0.10 -0.28 0.02 -0.10 -0.26 -0.23 21 1 0.00 0.00 0.28 0.00 0.00 -0.08 0.00 0.00 0.11 22 1 0.05 -0.04 -0.01 0.10 0.28 0.02 0.10 0.26 -0.23 31 32 33 B1 B2 B3 Frequencies -- 1066.0373 1100.8729 1106.2320 Red. masses -- 1.8264 1.7229 1.5354 Frc consts -- 1.2229 1.2302 1.1071 IR Inten -- 2.5302 7.8650 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.02 0.05 0.04 -0.01 -0.04 -0.04 2 6 0.00 0.00 0.10 -0.03 -0.07 0.00 0.02 0.06 0.00 3 6 -0.01 -0.04 -0.04 0.02 0.05 -0.04 -0.01 -0.04 0.04 4 6 0.01 0.04 -0.03 0.02 0.04 0.08 0.00 -0.02 -0.08 5 6 0.00 0.00 0.12 -0.04 -0.05 0.00 0.00 0.03 0.00 6 6 -0.01 -0.04 -0.03 0.02 0.04 -0.08 0.00 -0.02 0.08 7 1 -0.06 -0.17 -0.27 -0.08 -0.05 -0.30 0.03 0.12 0.33 8 6 0.00 0.00 0.12 0.04 -0.05 0.00 0.00 -0.03 0.00 9 6 0.01 -0.04 -0.03 -0.02 0.04 -0.08 0.00 0.02 -0.08 10 6 -0.01 0.04 -0.04 -0.02 0.05 0.04 -0.01 0.04 0.04 11 6 0.00 0.00 0.10 0.03 -0.07 0.00 0.02 -0.06 0.00 12 6 0.01 -0.04 -0.04 -0.02 0.05 -0.04 -0.01 0.04 -0.04 13 6 -0.01 0.04 -0.03 -0.02 0.04 0.08 0.00 0.02 0.08 14 1 -0.06 0.17 -0.27 0.08 -0.05 0.30 0.03 -0.12 0.33 15 1 0.07 -0.17 -0.29 0.00 -0.04 -0.20 0.01 -0.03 -0.18 16 1 0.00 0.00 0.11 0.15 -0.41 0.00 0.14 -0.37 0.00 17 1 -0.07 0.17 -0.29 0.00 -0.04 0.20 0.01 -0.03 0.18 18 1 0.06 -0.17 -0.27 0.08 -0.05 -0.30 0.03 -0.12 -0.33 19 1 0.06 0.17 -0.27 -0.08 -0.05 0.30 0.03 0.12 -0.33 20 1 -0.07 -0.17 -0.29 0.00 -0.04 -0.20 0.01 0.03 0.18 21 1 0.00 0.00 0.11 -0.15 -0.41 0.00 0.14 0.37 0.00 22 1 0.07 0.17 -0.29 0.00 -0.04 0.20 0.01 0.03 -0.18 34 35 36 B3 B2 B1 Frequencies -- 1183.5058 1184.1171 1204.9907 Red. masses -- 1.1350 1.1331 1.1390 Frc consts -- 0.9367 0.9361 0.9744 IR Inten -- 0.0000 0.0221 0.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.01 0.02 -0.03 2 6 0.02 0.05 0.00 0.02 0.05 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 4 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 7 1 -0.02 -0.06 -0.10 -0.03 -0.06 -0.12 0.06 0.16 0.31 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 10 6 -0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.02 -0.03 11 6 0.02 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.03 13 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.03 14 1 -0.02 0.06 -0.10 0.03 -0.06 0.12 0.06 -0.16 0.31 15 1 -0.06 0.16 0.30 0.06 -0.16 -0.31 0.06 -0.16 -0.30 16 1 0.16 -0.44 0.00 -0.15 0.43 0.00 0.00 0.00 0.00 17 1 -0.06 0.16 -0.30 0.06 -0.16 0.31 -0.06 0.16 -0.30 18 1 -0.02 0.06 0.10 0.03 -0.06 -0.12 -0.06 0.16 0.31 19 1 -0.02 -0.06 0.10 -0.03 -0.06 0.12 -0.06 -0.16 0.31 20 1 -0.06 -0.16 -0.30 -0.06 -0.16 -0.31 -0.06 -0.16 -0.30 21 1 0.16 0.44 0.00 0.15 0.43 0.00 0.00 0.00 0.00 22 1 -0.06 -0.16 0.30 -0.06 -0.16 0.31 0.06 0.16 -0.30 37 38 39 A B2 A Frequencies -- 1211.5181 1293.2541 1300.6999 Red. masses -- 1.1506 3.2686 3.4664 Frc consts -- 0.9950 3.2209 3.4552 IR Inten -- 0.0000 1.0430 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.06 0.08 -0.02 -0.06 -0.06 2 6 0.00 0.00 -0.01 0.03 0.07 0.00 0.00 0.00 0.01 3 6 -0.01 -0.02 -0.03 -0.02 -0.06 -0.08 0.02 0.06 -0.06 4 6 -0.01 -0.02 0.04 -0.03 -0.07 0.07 -0.01 -0.03 0.06 5 6 0.00 0.00 -0.01 0.09 0.22 0.00 0.00 0.00 0.29 6 6 0.01 0.02 0.04 -0.03 -0.07 -0.07 0.01 0.03 0.06 7 1 0.07 0.16 0.31 -0.07 -0.19 -0.28 -0.06 -0.17 -0.29 8 6 0.00 0.00 0.01 -0.09 0.22 0.00 0.00 0.00 -0.29 9 6 0.01 -0.02 -0.04 0.03 -0.07 -0.07 0.01 -0.03 -0.06 10 6 0.01 -0.02 0.03 0.02 -0.06 0.08 -0.02 0.06 0.06 11 6 0.00 0.00 0.01 -0.03 0.07 0.00 0.00 0.00 -0.01 12 6 -0.01 0.02 0.03 0.02 -0.06 -0.08 0.02 -0.06 0.06 13 6 -0.01 0.02 -0.04 0.03 -0.07 0.07 -0.01 0.03 -0.06 14 1 -0.07 0.16 -0.31 0.07 -0.19 0.28 0.06 -0.17 0.29 15 1 -0.06 0.16 0.30 -0.04 0.10 0.23 -0.02 0.04 0.27 16 1 0.00 0.00 0.01 0.07 -0.17 0.00 0.00 0.00 -0.01 17 1 0.06 -0.16 0.30 -0.04 0.10 -0.23 0.02 -0.04 0.27 18 1 0.07 -0.16 -0.31 0.07 -0.19 -0.28 -0.06 0.17 0.29 19 1 -0.07 -0.16 0.31 -0.07 -0.19 0.28 0.06 0.17 -0.29 20 1 -0.06 -0.16 -0.30 0.04 0.10 0.23 -0.02 -0.04 -0.27 21 1 0.00 0.00 -0.01 -0.07 -0.17 0.00 0.00 0.00 0.01 22 1 0.06 0.16 -0.30 0.04 0.10 -0.23 0.02 0.04 -0.27 40 41 42 B3 B2 B3 Frequencies -- 1320.8096 1362.4779 1362.7332 Red. masses -- 6.4373 1.6673 1.3318 Frc consts -- 6.6166 1.8235 1.4571 IR Inten -- 0.0488 1.1283 0.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.16 0.00 -0.01 0.04 -0.01 -0.02 0.01 2 6 -0.06 -0.17 0.00 0.03 0.09 0.00 -0.02 -0.05 0.00 3 6 0.03 0.10 0.16 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 4 6 0.03 0.10 -0.16 -0.01 -0.03 0.09 0.01 0.01 -0.06 5 6 -0.07 -0.25 0.00 -0.01 -0.02 0.00 0.02 0.07 0.00 6 6 0.03 0.10 0.16 -0.01 -0.03 -0.09 0.01 0.01 0.06 7 1 0.01 -0.02 -0.05 0.08 0.21 0.36 -0.07 -0.19 -0.33 8 6 -0.07 0.25 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 9 6 0.03 -0.10 -0.16 0.01 -0.03 -0.09 0.01 -0.01 -0.06 10 6 0.03 -0.10 0.16 0.00 -0.01 0.04 -0.01 0.02 -0.01 11 6 -0.06 0.17 0.00 -0.03 0.09 0.00 -0.02 0.05 0.00 12 6 0.03 -0.10 -0.16 0.00 -0.01 -0.04 -0.01 0.02 0.01 13 6 0.03 -0.10 0.16 0.01 -0.03 0.09 0.01 -0.01 0.06 14 1 0.01 0.02 -0.05 -0.08 0.21 -0.36 -0.07 0.19 -0.33 15 1 -0.06 0.13 0.27 0.02 -0.06 -0.13 0.04 -0.11 -0.22 16 1 0.09 -0.23 0.00 0.09 -0.22 0.00 0.08 -0.21 0.00 17 1 -0.06 0.13 -0.27 0.02 -0.06 0.13 0.04 -0.11 0.22 18 1 0.01 0.02 0.05 -0.08 0.21 0.36 -0.07 0.19 0.33 19 1 0.01 -0.02 0.05 0.08 0.21 -0.36 -0.07 -0.19 0.33 20 1 -0.06 -0.13 -0.27 -0.02 -0.06 -0.13 0.04 0.11 0.22 21 1 0.09 0.23 0.00 -0.09 -0.22 0.00 0.08 0.21 0.00 22 1 -0.06 -0.13 0.27 -0.02 -0.06 0.13 0.04 0.11 -0.22 43 44 45 B2 B3 B1 Frequencies -- 1465.4572 1493.3819 1521.4063 Red. masses -- 2.0232 2.2733 2.0212 Frc consts -- 2.5600 2.9871 2.7564 IR Inten -- 6.8306 1.1865 28.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.11 0.00 -0.01 -0.10 -0.03 -0.07 0.07 2 6 0.02 0.05 0.00 0.03 0.09 0.00 0.00 0.00 -0.07 3 6 0.01 0.02 0.11 0.00 -0.01 0.10 0.03 0.07 0.07 4 6 -0.02 -0.04 -0.05 -0.01 -0.04 -0.07 -0.02 -0.07 0.06 5 6 0.04 0.08 0.00 0.03 0.12 0.00 0.00 0.00 -0.07 6 6 -0.02 -0.04 0.05 -0.01 -0.04 0.07 0.02 0.07 0.06 7 1 -0.03 -0.09 -0.02 -0.06 -0.14 -0.10 -0.04 -0.12 -0.31 8 6 -0.04 0.08 0.00 0.03 -0.12 0.00 0.00 0.00 -0.07 9 6 0.02 -0.04 0.05 -0.01 0.04 -0.07 -0.02 0.07 0.06 10 6 -0.01 0.02 -0.11 0.00 0.01 0.10 0.03 -0.07 0.07 11 6 -0.02 0.05 0.00 0.03 -0.09 0.00 0.00 0.00 -0.07 12 6 -0.01 0.02 0.11 0.00 0.01 -0.10 -0.03 0.07 0.07 13 6 0.02 -0.04 -0.05 -0.01 0.04 0.07 0.02 -0.07 0.06 14 1 0.03 -0.09 0.02 -0.06 0.14 -0.10 -0.04 0.12 -0.31 15 1 0.08 -0.20 -0.28 -0.07 0.19 0.21 0.05 -0.12 -0.31 16 1 0.15 -0.40 0.00 -0.16 0.43 0.00 0.00 0.00 -0.08 17 1 0.08 -0.20 0.28 -0.07 0.19 -0.21 -0.05 0.12 -0.31 18 1 0.03 -0.09 -0.02 -0.06 0.14 0.10 0.04 -0.12 -0.31 19 1 -0.03 -0.09 0.02 -0.06 -0.14 0.10 0.04 0.12 -0.31 20 1 -0.08 -0.20 -0.28 -0.07 -0.19 -0.21 -0.05 -0.12 -0.31 21 1 -0.15 -0.40 0.00 -0.16 -0.43 0.00 0.00 0.00 -0.08 22 1 -0.08 -0.20 0.28 -0.07 -0.19 0.21 0.05 0.12 -0.31 46 47 48 A B2 B3 Frequencies -- 1541.0237 1607.1447 1621.8141 Red. masses -- 2.3692 4.6347 5.6704 Frc consts -- 3.3148 7.0531 8.7875 IR Inten -- 0.0000 3.6478 0.2272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.09 -0.05 -0.13 0.03 -0.05 -0.14 0.05 2 6 0.00 0.00 -0.08 0.09 0.24 0.00 0.09 0.24 0.00 3 6 0.03 0.07 0.09 -0.05 -0.13 -0.03 -0.05 -0.14 -0.05 4 6 -0.02 -0.06 0.04 0.04 0.10 -0.08 0.05 0.13 -0.06 5 6 0.00 0.00 -0.13 -0.05 -0.14 0.00 -0.06 -0.22 0.00 6 6 0.02 0.06 0.04 0.04 0.10 0.08 0.05 0.13 0.06 7 1 -0.05 -0.10 -0.29 -0.04 -0.06 -0.24 0.00 -0.02 -0.21 8 6 0.00 0.00 0.13 0.05 -0.14 0.00 -0.06 0.22 0.00 9 6 0.02 -0.06 -0.04 -0.04 0.10 0.08 0.05 -0.13 -0.06 10 6 -0.03 0.07 -0.09 0.05 -0.13 0.03 -0.05 0.14 -0.05 11 6 0.00 0.00 0.08 -0.09 0.24 0.00 0.09 -0.24 0.00 12 6 0.03 -0.07 -0.09 0.05 -0.13 -0.03 -0.05 0.14 0.05 13 6 -0.02 0.06 -0.04 -0.04 0.10 -0.08 0.05 -0.13 0.06 14 1 0.05 -0.10 0.29 0.04 -0.06 0.24 0.00 0.02 -0.21 15 1 -0.05 0.13 0.31 0.02 -0.05 0.15 -0.01 0.02 -0.19 16 1 0.00 0.00 0.09 0.14 -0.38 0.00 -0.12 0.33 0.00 17 1 0.05 -0.13 0.31 0.02 -0.05 -0.15 -0.01 0.02 0.19 18 1 -0.05 0.10 0.29 0.04 -0.06 -0.24 0.00 0.02 0.21 19 1 0.05 0.10 -0.29 -0.04 -0.06 0.24 0.00 -0.02 0.21 20 1 -0.05 -0.13 -0.31 -0.02 -0.05 0.15 -0.01 -0.02 0.19 21 1 0.00 0.00 -0.09 -0.14 -0.38 0.00 -0.12 -0.33 0.00 22 1 0.05 0.13 -0.31 -0.02 -0.05 -0.15 -0.01 -0.02 -0.19 49 50 51 A B1 B1 Frequencies -- 1639.2211 1641.6092 3158.8750 Red. masses -- 5.3098 5.3906 1.0851 Frc consts -- 8.4062 8.5591 6.3795 IR Inten -- 0.0000 15.0277 7.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.18 -0.02 -0.05 0.20 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.03 3 6 -0.02 -0.04 -0.18 0.02 0.05 0.20 0.01 0.03 -0.02 4 6 -0.02 -0.05 0.20 0.02 0.05 -0.21 -0.01 -0.02 -0.01 5 6 0.00 0.00 -0.18 0.00 0.00 0.12 0.00 0.00 0.00 6 6 0.02 0.05 0.20 -0.02 -0.05 -0.21 0.01 0.02 -0.01 7 1 -0.08 -0.18 -0.23 0.06 0.17 0.21 -0.08 -0.19 0.11 8 6 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 0.00 9 6 0.02 -0.05 -0.20 0.02 -0.05 -0.21 -0.01 0.02 -0.01 10 6 0.02 -0.04 0.18 0.02 -0.05 0.20 0.01 -0.03 -0.02 11 6 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 0.03 12 6 -0.02 0.04 0.18 -0.02 0.05 0.20 -0.01 0.03 -0.02 13 6 -0.02 0.05 -0.20 -0.02 0.05 -0.21 0.01 -0.02 -0.01 14 1 0.08 -0.18 0.23 0.06 -0.17 0.21 -0.08 0.19 0.11 15 1 0.06 -0.15 -0.18 0.06 -0.16 -0.19 0.11 -0.30 0.18 16 1 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.34 17 1 -0.06 0.15 -0.18 -0.06 0.16 -0.19 -0.11 0.30 0.18 18 1 -0.08 0.18 0.23 -0.06 0.17 0.21 0.08 -0.19 0.11 19 1 0.08 0.18 -0.23 -0.06 -0.17 0.21 0.08 0.19 0.11 20 1 0.06 0.15 0.18 -0.06 -0.16 -0.19 -0.11 -0.30 0.18 21 1 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.34 22 1 -0.06 -0.15 0.18 0.06 0.16 -0.19 0.11 0.30 0.18 52 53 54 A B3 B2 Frequencies -- 3159.8188 3164.0170 3166.7897 Red. masses -- 1.0851 1.0871 1.0874 Frc consts -- 6.3833 6.4123 6.4252 IR Inten -- 0.0000 0.0298 5.5090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 0.02 0.01 0.01 0.03 0.02 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 0.03 -0.02 4 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 7 1 -0.06 -0.15 0.09 0.11 0.29 -0.18 0.09 0.23 -0.14 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 10 6 -0.01 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.02 11 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.01 0.03 -0.02 13 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 14 1 0.06 -0.15 -0.09 0.11 -0.29 -0.18 -0.09 0.23 0.14 15 1 -0.12 0.31 -0.19 -0.11 0.28 -0.17 0.13 -0.33 0.20 16 1 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.12 -0.31 -0.19 -0.11 0.28 0.17 0.13 -0.33 -0.20 18 1 -0.06 0.15 -0.09 0.11 -0.29 0.18 -0.09 0.23 -0.14 19 1 0.06 0.15 0.09 0.11 0.29 0.18 0.09 0.23 0.14 20 1 -0.12 -0.31 0.19 -0.11 -0.28 0.17 -0.13 -0.33 0.20 21 1 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.31 0.19 -0.11 -0.28 -0.17 -0.13 -0.33 -0.20 55 56 57 B1 A B3 Frequencies -- 3173.6539 3177.2305 3179.3193 Red. masses -- 1.0905 1.0906 1.0940 Frc consts -- 6.4712 6.4864 6.5155 IR Inten -- 20.8416 0.0000 7.3438 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 0.01 0.03 0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 4 6 0.01 0.03 0.02 0.01 0.03 0.02 0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 -0.01 -0.03 0.02 0.01 0.02 -0.02 7 1 0.13 0.32 -0.19 0.12 0.31 -0.19 -0.11 -0.28 0.17 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.03 0.02 -0.01 0.03 -0.02 0.01 -0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 11 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 13 6 -0.01 0.03 0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.02 14 1 0.13 -0.32 -0.19 -0.12 0.31 0.19 -0.11 0.28 0.17 15 1 0.02 -0.05 0.03 0.01 -0.02 0.01 -0.11 0.29 -0.18 16 1 0.00 0.00 -0.42 0.00 0.00 0.44 0.00 0.00 0.00 17 1 -0.02 0.05 0.03 -0.01 0.02 0.01 -0.11 0.29 0.18 18 1 -0.13 0.32 -0.19 0.12 -0.31 0.19 -0.11 0.28 -0.17 19 1 -0.13 -0.32 -0.19 -0.12 -0.31 -0.19 -0.11 -0.28 -0.17 20 1 -0.02 -0.05 0.03 0.01 0.02 -0.01 -0.11 -0.29 0.18 21 1 0.00 0.00 -0.42 0.00 0.00 -0.44 0.00 0.00 0.00 22 1 0.02 0.05 0.03 -0.01 -0.02 -0.01 -0.11 -0.29 -0.18 58 59 60 B2 B1 A Frequencies -- 3182.1037 3188.1970 3189.3659 Red. masses -- 1.0929 1.0975 1.0973 Frc consts -- 6.5203 6.5729 6.5765 IR Inten -- 38.1336 27.7605 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 3 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 4 6 0.01 0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.01 0.01 -0.01 0.01 0.02 -0.01 7 1 -0.13 -0.33 0.20 -0.06 -0.15 0.10 -0.08 -0.20 0.12 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.01 -0.02 0.01 10 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.01 13 6 -0.01 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.02 0.01 14 1 0.13 -0.33 -0.20 -0.06 0.15 0.10 0.08 -0.20 -0.12 15 1 0.09 -0.23 0.14 -0.10 0.27 -0.16 0.10 -0.26 0.16 16 1 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.41 17 1 0.09 -0.23 -0.14 0.10 -0.27 -0.16 -0.10 0.26 0.16 18 1 0.13 -0.33 0.20 0.06 -0.15 0.10 -0.08 0.20 -0.12 19 1 -0.13 -0.33 -0.20 0.06 0.15 0.10 0.08 0.20 0.12 20 1 -0.09 -0.23 0.14 0.10 0.27 -0.16 0.10 0.26 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 -0.41 22 1 -0.09 -0.23 -0.14 -0.10 -0.27 -0.16 -0.10 -0.26 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 154.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 626.780523297.871683772.97866 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13819 0.02626 0.02296 Rotational constants (GHZ): 2.87938 0.54724 0.47833 Zero-point vibrational energy 474748.9 (Joules/Mol) 113.46770 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.09 135.27 181.54 384.95 450.51 (Kelvin) 530.55 596.36 604.70 723.04 802.53 903.33 907.00 924.30 1021.72 1028.21 1084.37 1090.12 1144.75 1228.81 1229.27 1326.86 1351.88 1409.03 1409.48 1436.71 1436.97 1455.01 1469.66 1483.61 1514.33 1533.79 1583.91 1591.62 1702.80 1703.68 1733.71 1743.10 1860.70 1871.41 1900.35 1960.30 1960.67 2108.46 2148.64 2188.96 2217.19 2312.32 2333.43 2358.47 2361.91 4544.91 4546.27 4552.31 4556.30 4566.17 4571.32 4574.33 4578.33 4587.10 4588.78 Zero-point correction= 0.180822 (Hartree/Particle) Thermal correction to Energy= 0.189737 Thermal correction to Enthalpy= 0.190681 Thermal correction to Gibbs Free Energy= 0.147463 Sum of electronic and zero-point Energies= -463.254511 Sum of electronic and thermal Energies= -463.245597 Sum of electronic and thermal Enthalpies= -463.244652 Sum of electronic and thermal Free Energies= -463.287870 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.062 36.424 90.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.007 Rotational 0.889 2.981 27.680 Vibrational 117.284 30.463 22.272 Vibration 1 0.597 1.971 4.330 Vibration 2 0.603 1.953 3.575 Vibration 3 0.611 1.927 3.004 Vibration 4 0.673 1.733 1.612 Vibration 5 0.701 1.649 1.346 Vibration 6 0.741 1.536 1.085 Vibration 7 0.778 1.439 0.911 Vibration 8 0.783 1.426 0.891 Vibration 9 0.858 1.244 0.652 Vibration 10 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.148482D-67 -67.828326 -156.180491 Total V=0 0.220790D+16 15.343979 35.330816 Vib (Bot) 0.790322D-81 -81.102196 -186.744708 Vib (Bot) 1 0.322486D+01 0.508511 1.170890 Vib (Bot) 2 0.218535D+01 0.339522 0.781778 Vib (Bot) 3 0.161726D+01 0.208780 0.480735 Vib (Bot) 4 0.723222D+00 -0.140728 -0.324039 Vib (Bot) 5 0.602799D+00 -0.219827 -0.506171 Vib (Bot) 6 0.494140D+00 -0.306150 -0.704937 Vib (Bot) 7 0.425405D+00 -0.371198 -0.854714 Vib (Bot) 8 0.417688D+00 -0.379148 -0.873020 Vib (Bot) 9 0.326311D+00 -0.486368 -1.119904 Vib (Bot) 10 0.279240D+00 -0.554022 -1.275682 Vib (V=0) 0.117519D+03 2.070108 4.766600 Vib (V=0) 1 0.376339D+01 0.575579 1.325320 Vib (V=0) 2 0.274182D+01 0.438039 1.008623 Vib (V=0) 3 0.219279D+01 0.340997 0.785175 Vib (V=0) 4 0.137923D+01 0.139638 0.321527 Vib (V=0) 5 0.128318D+01 0.108287 0.249339 Vib (V=0) 6 0.120298D+01 0.080257 0.184798 Vib (V=0) 7 0.115648D+01 0.063139 0.145383 Vib (V=0) 8 0.115151D+01 0.061267 0.141073 Vib (V=0) 9 0.109706D+01 0.040230 0.092633 Vib (V=0) 10 0.107269D+01 0.030475 0.070171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751739D+08 7.876067 18.135315 Rotational 0.249921D+06 5.397803 12.428901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000912 -0.000006189 -0.000000685 2 6 0.000004323 0.000000000 -0.000002515 3 6 0.000000144 0.000006189 0.000001131 4 6 -0.000013505 -0.000007919 0.000013319 5 6 0.000046088 0.000000000 -0.000026808 6 6 -0.000018254 0.000007919 0.000005154 7 1 0.000003338 -0.000004165 0.000000980 8 6 -0.000046088 0.000000000 0.000026808 9 6 0.000020338 0.000002524 -0.000001571 10 6 -0.000001366 -0.000005225 -0.000003232 11 6 -0.000004323 0.000000000 0.000002515 12 6 0.000002134 0.000005225 0.000002785 13 6 0.000011421 -0.000002524 -0.000016902 14 1 0.000000292 0.000001299 0.000005261 15 1 0.000000262 -0.000003164 -0.000001130 16 1 0.000001024 0.000000000 -0.000000596 17 1 0.000001112 0.000003164 0.000000330 18 1 -0.000004428 -0.000001299 -0.000002855 19 1 0.000000798 0.000004165 -0.000003386 20 1 -0.000001469 -0.000002882 -0.000000945 21 1 -0.000001024 0.000000000 0.000000596 22 1 0.000000095 0.000002882 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046088 RMS 0.000010836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022700 RMS 0.000004117 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. ITU= 0 Eigenvalues --- 0.00614 0.01563 0.01652 0.01699 0.01707 Eigenvalues --- 0.01758 0.01799 0.02184 0.02316 0.02316 Eigenvalues --- 0.02339 0.02461 0.02476 0.02622 0.02623 Eigenvalues --- 0.02799 0.02801 0.02891 0.02900 0.10887 Eigenvalues --- 0.10943 0.11413 0.11656 0.11792 0.12100 Eigenvalues --- 0.12353 0.12372 0.12733 0.12892 0.18028 Eigenvalues --- 0.19202 0.19540 0.19544 0.19606 0.19619 Eigenvalues --- 0.19905 0.21743 0.27860 0.28770 0.31100 Eigenvalues --- 0.35241 0.35337 0.35401 0.35512 0.35617 Eigenvalues --- 0.35624 0.35728 0.35791 0.35796 0.36081 Eigenvalues --- 0.40226 0.40791 0.40817 0.42312 0.45479 Eigenvalues --- 0.45578 0.45756 0.46015 0.50207 0.50380 Angle between quadratic step and forces= 56.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.17D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 0.00000 0.00000 -0.00001 -0.00001 2.62893 R2 2.62602 0.00000 0.00000 -0.00001 -0.00001 2.62602 R3 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R4 2.62894 0.00000 0.00000 -0.00001 -0.00001 2.62893 R5 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R6 2.62602 0.00000 0.00000 -0.00001 -0.00001 2.62602 R7 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R8 2.64602 0.00001 0.00000 0.00004 0.00004 2.64605 R9 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R10 2.64602 0.00001 0.00000 0.00004 0.00004 2.64605 R11 2.80399 -0.00002 0.00000 -0.00011 -0.00011 2.80388 R12 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R13 2.64602 0.00001 0.00000 0.00004 0.00004 2.64605 R14 2.64602 0.00001 0.00000 0.00004 0.00004 2.64605 R15 2.62602 0.00000 0.00000 -0.00001 -0.00001 2.62602 R16 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R17 2.62894 0.00000 0.00000 -0.00001 -0.00001 2.62893 R18 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.62894 0.00000 0.00000 -0.00001 -0.00001 2.62893 R20 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R21 2.62602 0.00000 0.00000 -0.00001 -0.00001 2.62602 R22 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R23 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A1 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A2 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A3 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 A4 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A5 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A8 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A9 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 A10 2.11139 0.00000 0.00000 0.00003 0.00003 2.11142 A11 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A12 2.08519 -0.00001 0.00000 -0.00005 -0.00005 2.08514 A13 2.06113 -0.00001 0.00000 -0.00006 -0.00006 2.06107 A14 2.11103 0.00001 0.00000 0.00003 0.00003 2.11106 A15 2.11103 0.00001 0.00000 0.00003 0.00003 2.11106 A16 2.11139 0.00000 0.00000 0.00003 0.00003 2.11142 A17 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A18 2.08519 -0.00001 0.00000 -0.00005 -0.00005 2.08514 A19 2.11103 0.00001 0.00000 0.00003 0.00003 2.11106 A20 2.11103 0.00001 0.00000 0.00003 0.00003 2.11106 A21 2.06113 -0.00001 0.00000 -0.00006 -0.00006 2.06107 A22 2.11139 0.00000 0.00000 0.00003 0.00003 2.11142 A23 2.08519 -0.00001 0.00000 -0.00005 -0.00005 2.08514 A24 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 A25 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A26 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 A27 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A28 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A29 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A30 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A31 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A32 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A33 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 A34 2.11139 0.00000 0.00000 0.00003 0.00003 2.11142 A35 2.08519 -0.00001 0.00000 -0.00005 -0.00005 2.08514 A36 2.08632 0.00000 0.00000 0.00002 0.00002 2.08634 D1 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D2 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D3 3.13202 0.00000 0.00000 0.00006 0.00006 3.13208 D4 -0.00957 0.00000 0.00000 0.00006 0.00006 -0.00952 D5 0.00092 0.00000 0.00000 0.00002 0.00002 0.00094 D6 3.11653 0.00000 0.00000 -0.00008 -0.00008 3.11645 D7 -3.13159 0.00000 0.00000 -0.00004 -0.00004 -3.13164 D8 -0.01598 0.00000 0.00000 -0.00014 -0.00014 -0.01612 D9 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D10 3.13202 0.00000 0.00000 0.00006 0.00006 3.13208 D11 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D12 -0.00957 0.00000 0.00000 0.00006 0.00006 -0.00952 D13 0.00092 0.00000 0.00000 0.00002 0.00002 0.00094 D14 3.11653 0.00000 0.00000 -0.00008 -0.00008 3.11645 D15 -3.13159 0.00000 0.00000 -0.00004 -0.00004 -3.13164 D16 -0.01598 0.00000 0.00000 -0.00014 -0.00014 -0.01612 D17 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D18 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D19 -3.11609 0.00000 0.00000 0.00009 0.00009 -3.11600 D20 0.02550 0.00000 0.00000 0.00009 0.00009 0.02559 D21 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D22 -3.11609 0.00000 0.00000 0.00009 0.00009 -3.11600 D23 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D24 0.02550 0.00000 0.00000 0.00009 0.00009 0.02559 D25 0.70680 0.00000 0.00000 0.00000 0.00000 0.70681 D26 -2.43479 0.00000 0.00000 0.00000 0.00000 -2.43478 D27 -2.43479 0.00000 0.00000 0.00000 0.00000 -2.43478 D28 0.70680 0.00000 0.00000 0.00000 0.00000 0.70681 D29 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D30 0.02550 0.00000 0.00000 0.00009 0.00009 0.02559 D31 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D32 -3.11609 0.00000 0.00000 0.00009 0.00009 -3.11600 D33 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D34 0.02550 0.00000 0.00000 0.00009 0.00009 0.02559 D35 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D36 -3.11609 0.00000 0.00000 0.00009 0.00009 -3.11600 D37 0.00092 0.00000 0.00000 0.00002 0.00002 0.00094 D38 -3.13159 0.00000 0.00000 -0.00004 -0.00004 -3.13164 D39 3.11653 0.00000 0.00000 -0.00008 -0.00008 3.11645 D40 -0.01598 0.00000 0.00000 -0.00014 -0.00014 -0.01612 D41 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D42 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D43 3.13202 0.00000 0.00000 0.00006 0.00006 3.13208 D44 -0.00957 0.00000 0.00000 0.00006 0.00006 -0.00952 D45 -0.00045 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D46 3.13202 0.00000 0.00000 0.00006 0.00006 3.13208 D47 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113 D48 -0.00957 0.00000 0.00000 0.00006 0.00006 -0.00952 D49 0.00092 0.00000 0.00000 0.00002 0.00002 0.00094 D50 3.11653 0.00000 0.00000 -0.00008 -0.00008 3.11645 D51 -3.13159 0.00000 0.00000 -0.00004 -0.00004 -3.13164 D52 -0.01598 0.00000 0.00000 -0.00014 -0.00014 -0.01612 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.991232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,20) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0835 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4002 -DE/DX = 0.0 ! ! R14 R(8,13) 1.4002 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3896 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3912 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0838 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3912 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0834 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3896 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0838 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0835 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2649 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0644 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4288 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.2856 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.2856 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2649 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0644 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.6686 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9737 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.5374 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.4724 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.094 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.953 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.953 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9737 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.5374 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4724 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.953 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.953 -DE/DX = 0.0 ! ! A21 A(9,8,13) 118.094 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.9737 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.4724 -DE/DX = 0.0 ! ! A24 A(10,9,18) 119.5374 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.2649 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.6686 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0644 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.4288 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.2856 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.2856 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.2649 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0644 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.6686 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.9737 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.4724 -DE/DX = 0.0 ! ! A36 A(12,13,14) 119.5374 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0259 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.9741 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.4515 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.5485 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0524 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.5641 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) -179.4271 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) -0.9155 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0259 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 179.4515 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 179.9741 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) -0.5485 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0524 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.5641 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) -179.4271 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) -0.9155 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0261 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9739 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5387 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 1.4613 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0261 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -178.5387 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9739 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 1.4613 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 40.4969 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -139.5031 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -139.5031 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 40.4969 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.9739 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 1.4613 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) -0.0261 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) -178.5387 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 179.9739 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 1.4613 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) -0.0261 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) -178.5387 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0524 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) -179.4271 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 178.5641 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) -0.9155 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) -0.0259 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 179.9741 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 179.4515 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) -0.5485 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) -0.0259 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 179.4515 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 179.9741 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -0.5485 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0524 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 178.5641 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) -179.4271 -DE/DX = 0.0 ! ! 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UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 1 hours 32 minutes 12.8 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:24:31 2017.