Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385891/Gau-14305.inp" -scrdir="/scratch/webmo-13362/385891/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14306. 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 24-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------- C9H12 propylbenzene Cs ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54225 B2 1.53149 B3 1.09592 B4 1.09706 B5 1.09706 B6 1.09812 B7 1.09812 B8 1.51384 B9 1.40164 B10 1.39546 B11 1.39599 B12 1.39599 B13 1.40164 B14 1.08834 B15 1.08718 B16 1.0868 B17 1.08718 B18 1.08834 B19 1.09851 B20 1.09851 A1 112.8895 A2 111.28979 A3 111.24749 A4 111.24749 A5 108.95029 A6 108.95029 A7 113.08536 A8 120.89609 A9 121.03974 A10 120.1248 A11 119.48585 A12 118.18472 A13 119.30506 A14 119.77763 A15 120.25668 A16 120.09738 A17 119.30506 A18 108.8553 A19 108.8553 D1 -180. D2 -59.91651 D3 59.91651 D4 122.34994 D5 -122.34994 D6 -180. D7 -89.10991 D8 178.09072 D9 0.02952 D10 0.12105 D11 -0.17623 D12 -179.66359 D13 -179.8717 D14 -179.79686 D15 -179.72061 D16 179.66359 D17 57.82342 D18 -57.82342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 estimate D2E/DX2 ! ! R2 R(1,9) 1.5138 estimate D2E/DX2 ! ! R3 R(1,20) 1.0985 estimate D2E/DX2 ! ! R4 R(1,21) 1.0985 estimate D2E/DX2 ! ! R5 R(2,3) 1.5315 estimate D2E/DX2 ! ! R6 R(2,7) 1.0981 estimate D2E/DX2 ! ! R7 R(2,8) 1.0981 estimate D2E/DX2 ! ! R8 R(3,4) 1.0959 estimate D2E/DX2 ! ! R9 R(3,5) 1.0971 estimate D2E/DX2 ! ! R10 R(3,6) 1.0971 estimate D2E/DX2 ! ! R11 R(9,10) 1.4016 estimate D2E/DX2 ! ! R12 R(9,14) 1.4016 estimate D2E/DX2 ! ! R13 R(10,11) 1.3955 estimate D2E/DX2 ! ! R14 R(10,19) 1.0883 estimate D2E/DX2 ! ! R15 R(11,12) 1.396 estimate D2E/DX2 ! ! R16 R(11,18) 1.0872 estimate D2E/DX2 ! ! R17 R(12,13) 1.396 estimate D2E/DX2 ! ! R18 R(12,17) 1.0868 estimate D2E/DX2 ! ! R19 R(13,14) 1.3955 estimate D2E/DX2 ! ! R20 R(13,16) 1.0872 estimate D2E/DX2 ! ! R21 R(14,15) 1.0883 estimate D2E/DX2 ! ! A1 A(2,1,9) 113.0854 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.8553 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.8553 estimate D2E/DX2 ! ! A4 A(9,1,20) 109.6868 estimate D2E/DX2 ! ! A5 A(9,1,21) 109.6868 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.4496 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8895 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.9503 estimate D2E/DX2 ! ! A9 A(1,2,8) 108.9503 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.8723 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.8723 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.071 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2898 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.2475 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.2475 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.6814 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.6814 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.5062 estimate D2E/DX2 ! ! A19 A(1,9,10) 120.8961 estimate D2E/DX2 ! ! A20 A(1,9,14) 120.8961 estimate D2E/DX2 ! ! A21 A(10,9,14) 118.1847 estimate D2E/DX2 ! ! A22 A(9,10,11) 121.0397 estimate D2E/DX2 ! ! A23 A(9,10,19) 119.3051 estimate D2E/DX2 ! ! A24 A(11,10,19) 119.655 estimate D2E/DX2 ! ! A25 A(10,11,12) 120.1248 estimate D2E/DX2 ! ! A26 A(10,11,18) 119.7776 estimate D2E/DX2 ! ! A27 A(12,11,18) 120.0974 estimate D2E/DX2 ! ! A28 A(11,12,13) 119.4858 estimate D2E/DX2 ! ! A29 A(11,12,17) 120.2567 estimate D2E/DX2 ! ! A30 A(13,12,17) 120.2567 estimate D2E/DX2 ! ! A31 A(12,13,14) 120.1248 estimate D2E/DX2 ! ! A32 A(12,13,16) 120.0974 estimate D2E/DX2 ! ! A33 A(14,13,16) 119.7776 estimate D2E/DX2 ! ! A34 A(9,14,13) 121.0397 estimate D2E/DX2 ! ! A35 A(9,14,15) 119.3051 estimate D2E/DX2 ! ! A36 A(13,14,15) 119.655 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -57.6501 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 57.6501 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 57.8234 estimate D2E/DX2 ! ! D5 D(20,1,2,7) -179.8266 estimate D2E/DX2 ! ! D6 D(20,1,2,8) -64.5265 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -57.8234 estimate D2E/DX2 ! ! D8 D(21,1,2,7) 64.5265 estimate D2E/DX2 ! ! D9 D(21,1,2,8) 179.8266 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -89.1099 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 89.1099 estimate D2E/DX2 ! ! D12 D(20,1,9,10) 32.6004 estimate D2E/DX2 ! ! D13 D(20,1,9,14) -149.1798 estimate D2E/DX2 ! ! D14 D(21,1,9,10) 149.1798 estimate D2E/DX2 ! ! D15 D(21,1,9,14) -32.6004 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) -59.9165 estimate D2E/DX2 ! ! D18 D(1,2,3,6) 59.9165 estimate D2E/DX2 ! ! D19 D(7,2,3,4) 58.1682 estimate D2E/DX2 ! ! D20 D(7,2,3,5) 178.2516 estimate D2E/DX2 ! ! D21 D(7,2,3,6) -61.9153 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -58.1682 estimate D2E/DX2 ! ! D23 D(8,2,3,5) 61.9153 estimate D2E/DX2 ! ! D24 D(8,2,3,6) -178.2516 estimate D2E/DX2 ! ! D25 D(1,9,10,11) 178.0907 estimate D2E/DX2 ! ! D26 D(1,9,10,19) -2.0695 estimate D2E/DX2 ! ! D27 D(14,9,10,11) -0.1762 estimate D2E/DX2 ! ! D28 D(14,9,10,19) 179.6636 estimate D2E/DX2 ! ! D29 D(1,9,14,13) -178.0907 estimate D2E/DX2 ! ! D30 D(1,9,14,15) 2.0695 estimate D2E/DX2 ! ! D31 D(10,9,14,13) 0.1762 estimate D2E/DX2 ! ! D32 D(10,9,14,15) -179.6636 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 0.0295 estimate D2E/DX2 ! ! D34 D(9,10,11,18) 179.8717 estimate D2E/DX2 ! ! D35 D(19,10,11,12) -179.8097 estimate D2E/DX2 ! ! D36 D(19,10,11,18) 0.0324 estimate D2E/DX2 ! ! D37 D(10,11,12,13) 0.1211 estimate D2E/DX2 ! ! D38 D(10,11,12,17) 179.7969 estimate D2E/DX2 ! ! D39 D(18,11,12,13) -179.7206 estimate D2E/DX2 ! ! D40 D(18,11,12,17) -0.0448 estimate D2E/DX2 ! ! D41 D(11,12,13,14) -0.1211 estimate D2E/DX2 ! ! D42 D(11,12,13,16) 179.7206 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -179.7969 estimate D2E/DX2 ! ! D44 D(17,12,13,16) 0.0448 estimate D2E/DX2 ! ! D45 D(12,13,14,9) -0.0295 estimate D2E/DX2 ! ! D46 D(12,13,14,15) 179.8097 estimate D2E/DX2 ! ! D47 D(16,13,14,9) -179.8717 estimate D2E/DX2 ! ! D48 D(16,13,14,15) -0.0324 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. 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 1.542249 3 6 0 1.410895 0.000000 2.137930 4 1 0 1.380301 0.000000 3.233424 5 1 0 1.976513 -0.884754 1.820393 6 1 0 1.976513 0.884754 1.820393 7 1 0 -0.555745 0.877407 1.898861 8 1 0 -0.555745 -0.877407 1.898861 9 6 0 -1.392611 0.000000 -0.593579 10 6 0 -2.062020 -1.202599 -0.858593 11 6 0 -3.360843 -1.205819 -1.368833 12 6 0 -4.016016 0.000000 -1.624836 13 6 0 -3.360843 1.205820 -1.368833 14 6 0 -2.062020 1.202599 -0.858593 15 1 0 -1.557277 2.147133 -0.664762 16 1 0 -3.860041 2.150685 -1.568815 17 1 0 -5.026340 0.000000 -2.025313 18 1 0 -3.860041 -2.150685 -1.568815 19 1 0 -1.557277 -2.147133 -0.664762 20 1 0 0.553597 -0.879894 -0.355015 21 1 0 0.553597 0.879894 -0.355015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542249 0.000000 3 C 2.561517 1.531490 0.000000 4 H 3.515716 2.182957 1.095921 0.000000 5 H 2.828997 2.183291 1.097061 1.770570 0.000000 6 H 2.828997 2.183291 1.097061 1.770570 1.769508 7 H 2.164340 1.098120 2.166718 2.509815 3.086049 8 H 2.164340 1.098120 2.166718 2.509815 2.533484 9 C 1.513837 2.549730 3.914177 4.725991 4.238048 10 C 2.536800 3.385589 4.741997 5.480914 4.856721 11 C 3.823999 4.606915 6.043250 6.716637 6.225883 12 C 4.332260 5.114569 6.603769 7.261055 6.968701 13 C 3.823999 4.606915 6.043250 6.716637 6.559652 14 C 2.536800 3.385589 4.741997 5.480914 5.276719 15 H 2.734447 3.450535 4.612516 5.332485 5.277879 16 H 4.688981 5.404080 6.793244 7.426178 7.400405 17 H 5.419039 6.163732 7.666198 8.288508 8.038171 18 H 4.688981 5.404080 6.793244 7.426178 6.866926 19 H 2.734447 3.450534 4.612516 5.332485 4.500807 20 H 1.098507 2.163398 2.779199 3.786099 2.599445 21 H 1.098507 2.163398 2.779199 3.786099 3.141826 6 7 8 9 10 6 H 0.000000 7 H 2.533484 0.000000 8 H 3.086049 1.754814 0.000000 9 C 4.238048 2.771722 2.771722 0.000000 10 C 5.276719 3.768135 3.158824 1.401637 0.000000 11 C 6.559652 4.783956 4.319057 2.434945 1.395456 12 C 6.968701 5.015951 5.015951 2.818820 2.418982 13 C 6.225883 4.319057 4.783956 2.434945 2.783481 14 C 4.856721 3.158824 3.768135 1.401637 2.405199 15 H 4.500807 3.031078 4.089385 2.154614 3.393087 16 H 6.866926 4.956247 5.666789 3.415369 3.870635 17 H 8.038171 6.012920 6.012920 3.905618 3.405096 18 H 7.400405 5.666789 4.956247 3.415369 2.153175 19 H 5.277879 4.089385 3.031078 2.154614 1.088338 20 H 3.141826 3.065730 2.512091 2.149151 2.683129 21 H 2.599445 2.512091 3.065730 2.149151 3.381097 11 12 13 14 15 11 C 0.000000 12 C 1.395991 0.000000 13 C 2.411639 1.395991 0.000000 14 C 2.783481 2.418982 1.395456 0.000000 15 H 3.871803 3.402546 2.152821 1.088338 0.000000 16 H 3.399311 2.157061 1.087181 2.153175 2.473873 17 H 2.158437 1.086801 2.158437 3.405096 4.300660 18 H 1.087181 2.157061 3.399311 3.870635 4.958959 19 H 2.152821 3.402546 3.871803 3.393087 4.294266 20 H 4.056709 4.823694 4.549820 3.381097 3.703326 21 H 4.549820 4.823693 4.056709 2.683129 2.481456 16 17 18 19 20 16 H 0.000000 17 H 2.488793 0.000000 18 H 4.301371 2.488793 0.000000 19 H 4.958959 4.300660 2.473873 0.000000 20 H 5.489801 5.890654 4.750623 2.481456 0.000000 21 H 4.750623 5.890654 5.489801 3.703326 1.759788 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C5H2),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347421 1.484761 0.000000 2 6 0 -1.088034 2.048676 0.000000 3 6 0 -1.126579 3.579681 0.000000 4 1 0 -2.157402 3.951767 0.000000 5 1 0 -0.624214 3.990027 0.884754 6 1 0 -0.624214 3.990027 -0.884754 7 1 0 -1.623157 1.661808 -0.877407 8 1 0 -1.623157 1.661808 0.877407 9 6 0 0.390695 -0.028458 0.000000 10 6 0 0.392593 -0.748414 1.202599 11 6 0 0.392593 -2.143866 1.205819 12 6 0 0.391307 -2.847277 0.000000 13 6 0 0.392593 -2.143866 -1.205819 14 6 0 0.392593 -0.748414 -1.202599 15 1 0 0.396740 -0.207749 -2.147133 16 1 0 0.396197 -2.681619 -2.150685 17 1 0 0.394633 -3.934073 0.000000 18 1 0 0.396197 -2.681619 2.150685 19 1 0 0.396740 -0.207749 2.147133 20 1 0 0.880273 1.870213 0.879894 21 1 0 0.880273 1.870213 -0.879894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640735 0.8471373 0.7581536 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.0046527351 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 159 RedAO= T EigKep= 3.96D-04 NBF= 99 60 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 99 60 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -350.194271275 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18951 -10.18451 -10.18441 -10.18324 -10.18297 Alpha occ. eigenvalues -- -10.18205 -10.18203 -10.18143 -10.17364 -0.84886 Alpha occ. eigenvalues -- -0.79011 -0.74020 -0.73688 -0.67237 -0.59832 Alpha occ. eigenvalues -- -0.59672 -0.56907 -0.50506 -0.46689 -0.45327 Alpha occ. eigenvalues -- -0.43285 -0.42203 -0.41291 -0.40662 -0.37442 Alpha occ. eigenvalues -- -0.37143 -0.35322 -0.33744 -0.33461 -0.32452 Alpha occ. eigenvalues -- -0.32237 -0.24343 -0.23505 Alpha virt. eigenvalues -- 0.00545 0.00592 0.09162 0.10391 0.12748 Alpha virt. eigenvalues -- 0.13667 0.14902 0.15644 0.16657 0.17304 Alpha virt. eigenvalues -- 0.17864 0.18438 0.19125 0.19706 0.20355 Alpha virt. eigenvalues -- 0.24601 0.25710 0.26212 0.31151 0.33043 Alpha virt. eigenvalues -- 0.34499 0.34839 0.46717 0.50354 0.51678 Alpha virt. eigenvalues -- 0.53456 0.54106 0.54740 0.56355 0.56832 Alpha virt. eigenvalues -- 0.58152 0.60164 0.60574 0.61371 0.61760 Alpha virt. eigenvalues -- 0.62799 0.62981 0.66090 0.66283 0.68322 Alpha virt. eigenvalues -- 0.70366 0.72871 0.76246 0.81869 0.82708 Alpha virt. eigenvalues -- 0.83958 0.84439 0.85245 0.85922 0.86926 Alpha virt. eigenvalues -- 0.88800 0.90083 0.91963 0.92225 0.93987 Alpha virt. eigenvalues -- 0.94912 0.95464 0.97709 0.99037 1.00866 Alpha virt. eigenvalues -- 1.07162 1.08276 1.12872 1.16565 1.17763 Alpha virt. eigenvalues -- 1.21050 1.26654 1.34645 1.40267 1.41513 Alpha virt. eigenvalues -- 1.44436 1.44579 1.48986 1.49068 1.49895 Alpha virt. eigenvalues -- 1.52092 1.58288 1.65632 1.67516 1.80840 Alpha virt. eigenvalues -- 1.80986 1.82017 1.87758 1.91453 1.91740 Alpha virt. eigenvalues -- 1.92613 1.95728 1.97217 1.98201 2.03529 Alpha virt. eigenvalues -- 2.05350 2.08188 2.11331 2.14537 2.15527 Alpha virt. eigenvalues -- 2.18055 2.22824 2.26164 2.30703 2.31486 Alpha virt. eigenvalues -- 2.31593 2.34425 2.38133 2.41895 2.47134 Alpha virt. eigenvalues -- 2.54268 2.58075 2.62684 2.66750 2.70720 Alpha virt. eigenvalues -- 2.73096 2.75011 2.76303 2.77354 2.91949 Alpha virt. eigenvalues -- 3.05583 3.41487 4.09533 4.12126 4.12956 Alpha virt. eigenvalues -- 4.17750 4.30776 4.33583 4.40413 4.51525 Alpha virt. eigenvalues -- 4.70892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143006 0.370775 -0.042103 0.004047 -0.004318 -0.004318 2 C 0.370775 4.985817 0.357227 -0.026425 -0.035163 -0.035163 3 C -0.042103 0.357227 5.075533 0.372385 0.377531 0.377531 4 H 0.004047 -0.026425 0.372385 0.573078 -0.031086 -0.031086 5 H -0.004318 -0.035163 0.377531 -0.031086 0.578214 -0.032772 6 H -0.004318 -0.035163 0.377531 -0.031086 -0.032772 0.578214 7 H -0.041230 0.375970 -0.036908 -0.002749 0.005115 -0.004268 8 H -0.041230 0.375970 -0.036908 -0.002749 -0.004268 0.005115 9 C 0.360220 -0.040271 0.003899 -0.000116 0.000064 0.000064 10 C -0.056795 -0.003730 0.000062 -0.000001 0.000001 0.000000 11 C 0.006570 -0.000069 0.000002 0.000000 0.000000 0.000000 12 C 0.000391 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.006570 -0.000069 0.000002 0.000000 0.000000 0.000000 14 C -0.056795 -0.003730 0.000062 -0.000001 0.000000 0.000001 15 H -0.009588 0.000367 -0.000060 0.000001 0.000001 0.000003 16 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.009588 0.000367 -0.000060 0.000001 0.000003 0.000001 20 H 0.358220 -0.039852 -0.003391 -0.000037 0.004987 -0.000391 21 H 0.358220 -0.039852 -0.003391 -0.000037 -0.000391 0.004987 7 8 9 10 11 12 1 C -0.041230 -0.041230 0.360220 -0.056795 0.006570 0.000391 2 C 0.375970 0.375970 -0.040271 -0.003730 -0.000069 0.000023 3 C -0.036908 -0.036908 0.003899 0.000062 0.000002 0.000000 4 H -0.002749 -0.002749 -0.000116 -0.000001 0.000000 0.000000 5 H 0.005115 -0.004268 0.000064 0.000001 0.000000 0.000000 6 H -0.004268 0.005115 0.000064 0.000000 0.000000 0.000000 7 H 0.600687 -0.038036 -0.001771 -0.000123 -0.000004 -0.000006 8 H -0.038036 0.600687 -0.001771 0.003901 -0.000129 -0.000006 9 C -0.001771 -0.001771 4.626631 0.547610 -0.018933 -0.034386 10 C -0.000123 0.003901 0.547610 4.964586 0.522507 -0.035676 11 C -0.000004 -0.000129 -0.018933 0.522507 4.870519 0.550737 12 C -0.000006 -0.000006 -0.034386 -0.035676 0.550737 4.855000 13 C -0.000129 -0.000004 -0.018933 -0.047045 -0.026733 0.550737 14 C 0.003901 -0.000123 0.547610 -0.039089 -0.047045 -0.035676 15 H 0.000673 0.000032 -0.046174 0.006290 0.000373 0.004888 16 H 0.000003 0.000000 0.003685 0.000864 0.004589 -0.043565 17 H 0.000000 0.000000 0.000743 0.004639 -0.043210 0.358238 18 H 0.000000 0.000003 0.003685 -0.039672 0.355785 -0.043565 19 H 0.000032 0.000673 -0.046174 0.354151 -0.046990 0.004888 20 H 0.006011 -0.005202 -0.029586 -0.005572 0.000114 0.000012 21 H -0.005202 0.006011 -0.029586 0.004081 -0.000215 0.000012 13 14 15 16 17 18 1 C 0.006570 -0.056795 -0.009588 -0.000179 0.000007 -0.000179 2 C -0.000069 -0.003730 0.000367 0.000000 0.000000 0.000000 3 C 0.000002 0.000062 -0.000060 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000003 0.000000 0.000000 0.000000 7 H -0.000129 0.003901 0.000673 0.000003 0.000000 0.000000 8 H -0.000004 -0.000123 0.000032 0.000000 0.000000 0.000003 9 C -0.018933 0.547610 -0.046174 0.003685 0.000743 0.003685 10 C -0.047045 -0.039089 0.006290 0.000864 0.004639 -0.039672 11 C -0.026733 -0.047045 0.000373 0.004589 -0.043210 0.355785 12 C 0.550737 -0.035676 0.004888 -0.043565 0.358238 -0.043565 13 C 4.870519 0.522507 -0.046990 0.355785 -0.043210 0.004589 14 C 0.522507 4.964586 0.354151 -0.039672 0.004639 0.000864 15 H -0.046990 0.354151 0.616152 -0.005710 -0.000185 0.000018 16 H 0.355785 -0.039672 -0.005710 0.603414 -0.005579 -0.000193 17 H -0.043210 0.004639 -0.000185 -0.005579 0.603539 -0.005579 18 H 0.004589 0.000864 0.000018 -0.000193 -0.005579 0.603414 19 H 0.000373 0.006290 -0.000184 0.000018 -0.000185 -0.005710 20 H -0.000215 0.004081 0.000061 0.000003 0.000000 -0.000006 21 H 0.000114 -0.005572 0.005458 -0.000006 0.000000 0.000003 19 20 21 1 C -0.009588 0.358220 0.358220 2 C 0.000367 -0.039852 -0.039852 3 C -0.000060 -0.003391 -0.003391 4 H 0.000001 -0.000037 -0.000037 5 H 0.000003 0.004987 -0.000391 6 H 0.000001 -0.000391 0.004987 7 H 0.000032 0.006011 -0.005202 8 H 0.000673 -0.005202 0.006011 9 C -0.046174 -0.029586 -0.029586 10 C 0.354151 -0.005572 0.004081 11 C -0.046990 0.000114 -0.000215 12 C 0.004888 0.000012 0.000012 13 C 0.000373 -0.000215 0.000114 14 C 0.006290 0.004081 -0.005572 15 H -0.000184 0.000061 0.005458 16 H 0.000018 0.000003 -0.000006 17 H -0.000185 0.000000 0.000000 18 H -0.005710 -0.000006 0.000003 19 H 0.616152 0.005458 0.000061 20 H 0.005458 0.604275 -0.037212 21 H 0.000061 -0.037212 0.604275 Mulliken charges: 1 1 C -0.341704 2 C -0.242191 3 C -0.441413 4 H 0.144774 5 H 0.142083 6 H 0.142083 7 H 0.138035 8 H 0.138035 9 C 0.173492 10 C -0.180990 11 C -0.127868 12 C -0.132044 13 C -0.127868 14 C -0.180990 15 H 0.120424 16 H 0.126544 17 H 0.126144 18 H 0.126544 19 H 0.120424 20 H 0.138243 21 H 0.138243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065218 2 C 0.033879 3 C -0.012473 9 C 0.173492 10 C -0.060566 11 C -0.001324 12 C -0.005900 13 C -0.001324 14 C -0.060566 Electronic spatial extent (au): = 1575.7665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1137 Y= 0.2866 Z= 0.0000 Tot= 0.3084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0850 YY= -51.9467 ZZ= -51.2650 XY= -0.0899 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3194 YY= 1.8189 ZZ= 2.5005 XY= -0.0899 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3966 YYY= -15.9275 ZZZ= 0.0000 XYY= 1.2138 XXY= 6.5936 XXZ= 0.0000 XZZ= 1.3922 YZZ= -3.3843 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.4571 YYYY= -1574.0924 ZZZZ= -312.7855 XXXY= 187.1863 XXXZ= 0.0000 YYYX= 181.0735 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.1711 XXZZ= -97.5632 YYZZ= -307.5985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 61.0453 N-N= 4.100046527351D+02 E-N=-1.629670864234D+03 KE= 3.466772541266D+02 Symmetry A' KE= 2.607524709781D+02 Symmetry A" KE= 8.592478314853D+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 -0.000012060 0.000000000 0.000013772 2 6 0.000067295 0.000000000 0.000073546 3 6 0.000006233 0.000000000 0.000060129 4 1 -0.000010197 0.000000000 -0.000007273 5 1 -0.000021554 -0.000000950 -0.000051791 6 1 -0.000021554 0.000000950 -0.000051791 7 1 -0.000014606 -0.000000213 0.000034892 8 1 -0.000014606 0.000000213 0.000034892 9 6 -0.000030011 0.000000000 -0.000189301 10 6 -0.000007956 -0.000003533 0.000109902 11 6 -0.000052718 -0.000058086 0.000140815 12 6 0.000036634 0.000000000 -0.000150232 13 6 -0.000052718 0.000058086 0.000140815 14 6 -0.000007956 0.000003533 0.000109902 15 1 0.000036170 -0.000040085 -0.000077333 16 1 0.000019066 -0.000033670 -0.000067614 17 1 -0.000004602 0.000000000 0.000017444 18 1 0.000019066 0.000033670 -0.000067614 19 1 0.000036170 0.000040085 -0.000077333 20 1 0.000014952 0.000077515 0.000002089 21 1 0.000014952 -0.000077515 0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189301 RMS 0.000056749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000164055 RMS 0.000038545 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00349 0.00583 0.01463 0.02077 Eigenvalues --- 0.02104 0.02111 0.02131 0.02142 0.02144 Eigenvalues --- 0.02145 0.02146 0.03431 0.03964 0.04760 Eigenvalues --- 0.05364 0.05457 0.05471 0.08358 0.09386 Eigenvalues --- 0.12229 0.12880 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21892 0.21945 0.22000 0.22000 0.23467 Eigenvalues --- 0.24987 0.28321 0.29286 0.30968 0.33848 Eigenvalues --- 0.33848 0.33891 0.33891 0.34009 0.34009 Eigenvalues --- 0.34137 0.35005 0.35005 0.35140 0.35140 Eigenvalues --- 0.35185 0.41796 0.41827 0.45558 0.45864 Eigenvalues --- 0.46310 0.46382 RFO step: Lambda=-2.21878327D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00152269 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 9.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91443 0.00009 0.00000 0.00032 0.00032 2.91475 R2 2.86074 0.00005 0.00000 0.00017 0.00017 2.86091 R3 2.07588 -0.00006 0.00000 -0.00016 -0.00016 2.07571 R4 2.07588 -0.00006 0.00000 -0.00016 -0.00016 2.07571 R5 2.89410 -0.00006 0.00000 -0.00021 -0.00021 2.89388 R6 2.07515 0.00002 0.00000 0.00005 0.00005 2.07520 R7 2.07515 0.00002 0.00000 0.00005 0.00005 2.07520 R8 2.07099 -0.00001 0.00000 -0.00002 -0.00002 2.07097 R9 2.07315 0.00000 0.00000 0.00001 0.00001 2.07316 R10 2.07315 0.00000 0.00000 0.00001 0.00001 2.07316 R11 2.64871 -0.00004 0.00000 -0.00009 -0.00009 2.64862 R12 2.64871 -0.00004 0.00000 -0.00009 -0.00009 2.64862 R13 2.63703 0.00001 0.00000 0.00003 0.00003 2.63706 R14 2.05666 -0.00003 0.00000 -0.00009 -0.00009 2.05657 R15 2.63804 0.00002 0.00000 0.00005 0.00005 2.63809 R16 2.05447 -0.00003 0.00000 -0.00007 -0.00007 2.05440 R17 2.63804 0.00002 0.00000 0.00005 0.00005 2.63809 R18 2.05376 0.00000 0.00000 -0.00001 -0.00001 2.05375 R19 2.63703 0.00001 0.00000 0.00003 0.00003 2.63706 R20 2.05447 -0.00003 0.00000 -0.00007 -0.00007 2.05440 R21 2.05666 -0.00003 0.00000 -0.00009 -0.00009 2.05657 A1 1.97371 0.00015 0.00000 0.00085 0.00085 1.97456 A2 1.89988 -0.00004 0.00000 -0.00013 -0.00013 1.89975 A3 1.89988 -0.00004 0.00000 -0.00013 -0.00013 1.89975 A4 1.91440 -0.00003 0.00000 0.00002 0.00002 1.91441 A5 1.91440 -0.00003 0.00000 0.00002 0.00002 1.91441 A6 1.85790 -0.00001 0.00000 -0.00072 -0.00072 1.85717 A7 1.97029 -0.00016 0.00000 -0.00077 -0.00077 1.96953 A8 1.90154 0.00007 0.00000 0.00039 0.00039 1.90193 A9 1.90154 0.00007 0.00000 0.00039 0.00039 1.90193 A10 1.91763 0.00004 0.00000 0.00008 0.00008 1.91771 A11 1.91763 0.00004 0.00000 0.00008 0.00008 1.91771 A12 1.85129 -0.00004 0.00000 -0.00011 -0.00011 1.85118 A13 1.94237 0.00002 0.00000 0.00027 0.00027 1.94265 A14 1.94164 -0.00006 0.00000 -0.00044 -0.00044 1.94120 A15 1.94164 -0.00006 0.00000 -0.00044 -0.00044 1.94120 A16 1.87939 0.00004 0.00000 0.00038 0.00038 1.87977 A17 1.87939 0.00004 0.00000 0.00038 0.00038 1.87977 A18 1.87634 0.00003 0.00000 -0.00011 -0.00011 1.87622 A19 2.11003 -0.00001 0.00000 -0.00004 -0.00004 2.10999 A20 2.11003 -0.00001 0.00000 -0.00004 -0.00004 2.10999 A21 2.06271 0.00003 0.00000 0.00009 0.00009 2.06280 A22 2.11254 0.00000 0.00000 -0.00001 -0.00001 2.11253 A23 2.08227 -0.00003 0.00000 -0.00016 -0.00016 2.08211 A24 2.08837 0.00003 0.00000 0.00016 0.00016 2.08853 A25 2.09657 -0.00001 0.00000 -0.00005 -0.00005 2.09652 A26 2.09051 0.00003 0.00000 0.00017 0.00017 2.09068 A27 2.09609 -0.00002 0.00000 -0.00012 -0.00013 2.09597 A28 2.08542 0.00000 0.00000 0.00004 0.00004 2.08546 A29 2.09887 0.00000 0.00000 -0.00002 -0.00002 2.09886 A30 2.09887 0.00000 0.00000 -0.00002 -0.00002 2.09886 A31 2.09657 -0.00001 0.00000 -0.00005 -0.00005 2.09652 A32 2.09609 -0.00002 0.00000 -0.00012 -0.00013 2.09597 A33 2.09051 0.00003 0.00000 0.00017 0.00017 2.09068 A34 2.11254 0.00000 0.00000 -0.00001 -0.00001 2.11253 A35 2.08227 -0.00003 0.00000 -0.00016 -0.00016 2.08211 A36 2.08837 0.00003 0.00000 0.00016 0.00016 2.08853 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00618 -0.00001 0.00000 -0.00014 -0.00014 -1.00633 D3 1.00618 0.00001 0.00000 0.00014 0.00014 1.00633 D4 1.00921 -0.00003 0.00000 -0.00050 -0.00050 1.00871 D5 -3.13857 -0.00004 0.00000 -0.00064 -0.00064 -3.13921 D6 -1.12620 -0.00002 0.00000 -0.00036 -0.00036 -1.12656 D7 -1.00921 0.00003 0.00000 0.00050 0.00050 -1.00871 D8 1.12620 0.00002 0.00000 0.00036 0.00036 1.12656 D9 3.13857 0.00004 0.00000 0.00064 0.00064 3.13921 D10 -1.55526 0.00000 0.00000 -0.00001 -0.00001 -1.55527 D11 1.55526 0.00000 0.00000 0.00001 0.00001 1.55527 D12 0.56898 0.00003 0.00000 0.00042 0.00042 0.56940 D13 -2.60368 0.00003 0.00000 0.00044 0.00044 -2.60324 D14 2.60368 -0.00003 0.00000 -0.00044 -0.00044 2.60324 D15 -0.56898 -0.00003 0.00000 -0.00042 -0.00042 -0.56940 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04574 0.00002 0.00000 0.00037 0.00037 -1.04537 D18 1.04574 -0.00002 0.00000 -0.00037 -0.00037 1.04537 D19 1.01523 0.00000 0.00000 -0.00002 -0.00002 1.01520 D20 3.11108 0.00002 0.00000 0.00034 0.00034 3.11142 D21 -1.08063 -0.00002 0.00000 -0.00039 -0.00039 -1.08102 D22 -1.01523 0.00000 0.00000 0.00002 0.00002 -1.01520 D23 1.08063 0.00002 0.00000 0.00039 0.00039 1.08102 D24 -3.11108 -0.00002 0.00000 -0.00034 -0.00034 -3.11142 D25 3.10827 0.00002 0.00000 0.00075 0.00075 3.10902 D26 -0.03612 -0.00004 0.00000 -0.00197 -0.00197 -0.03809 D27 -0.00308 0.00002 0.00000 0.00073 0.00073 -0.00235 D28 3.13572 -0.00004 0.00000 -0.00199 -0.00199 3.13373 D29 -3.10827 -0.00002 0.00000 -0.00075 -0.00075 -3.10902 D30 0.03612 0.00004 0.00000 0.00197 0.00197 0.03809 D31 0.00308 -0.00002 0.00000 -0.00073 -0.00073 0.00235 D32 -3.13572 0.00004 0.00000 0.00199 0.00199 -3.13373 D33 0.00052 0.00001 0.00000 0.00041 0.00041 0.00093 D34 3.13935 -0.00006 0.00000 -0.00259 -0.00259 3.13677 D35 -3.13827 0.00007 0.00000 0.00315 0.00315 -3.13513 D36 0.00057 0.00000 0.00000 0.00014 0.00014 0.00071 D37 0.00211 -0.00003 0.00000 -0.00156 -0.00156 0.00055 D38 3.13805 -0.00002 0.00000 -0.00112 -0.00112 3.13693 D39 -3.13672 0.00003 0.00000 0.00145 0.00145 -3.13527 D40 -0.00078 0.00004 0.00000 0.00189 0.00189 0.00111 D41 -0.00211 0.00003 0.00000 0.00156 0.00156 -0.00055 D42 3.13672 -0.00003 0.00000 -0.00145 -0.00145 3.13527 D43 -3.13805 0.00002 0.00000 0.00112 0.00112 -3.13693 D44 0.00078 -0.00004 0.00000 -0.00189 -0.00189 -0.00111 D45 -0.00052 -0.00001 0.00000 -0.00041 -0.00041 -0.00093 D46 3.13827 -0.00007 0.00000 -0.00315 -0.00315 3.13513 D47 -3.13935 0.00006 0.00000 0.00259 0.00259 -3.13677 D48 -0.00057 0.00000 0.00000 -0.00014 -0.00014 -0.00071 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005534 0.001800 NO RMS Displacement 0.001522 0.001200 NO Predicted change in Energy=-1.109365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001001 0.000000 0.001419 2 6 0 0.000163 0.000000 1.543837 3 6 0 1.411858 0.000000 2.137328 4 1 0 1.383229 0.000000 3.232864 5 1 0 1.976743 -0.884724 1.818376 6 1 0 1.976743 0.884724 1.818376 7 1 0 -0.555128 0.877393 1.901278 8 1 0 -0.555128 -0.877393 1.901278 9 6 0 -1.393637 0.000000 -0.592330 10 6 0 -2.062944 -1.202591 -0.857392 11 6 0 -3.361405 -1.205855 -1.368597 12 6 0 -4.016031 0.000000 -1.625965 13 6 0 -3.361405 1.205855 -1.368597 14 6 0 -2.062944 1.202591 -0.857392 15 1 0 -1.557383 2.146968 -0.665206 16 1 0 -3.859791 2.150605 -1.570928 17 1 0 -5.025666 0.000000 -2.028167 18 1 0 -3.859791 -2.150605 -1.570928 19 1 0 -1.557383 -2.146968 -0.665206 20 1 0 0.552748 -0.879587 -0.353851 21 1 0 0.552749 0.879587 -0.353851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542419 0.000000 3 C 2.560914 1.531376 0.000000 4 H 3.515441 2.183044 1.095910 0.000000 5 H 2.827639 2.182882 1.097069 1.770811 0.000000 6 H 2.827639 2.182882 1.097069 1.770811 1.769447 7 H 2.164795 1.098149 2.166697 2.510013 3.085822 8 H 2.164795 1.098149 2.166697 2.510013 2.533238 9 C 1.513926 2.550664 3.914311 4.726848 4.237180 10 C 2.536807 3.386523 4.742238 5.482019 4.855908 11 C 3.824048 4.608308 6.043975 6.718562 6.225411 12 C 4.332302 5.116392 6.604874 7.263623 6.968469 13 C 3.824048 4.608308 6.043975 6.718562 6.559202 14 C 2.536807 3.386523 4.742238 5.482019 5.275954 15 H 2.734261 3.451853 4.613032 5.334006 5.277251 16 H 4.689098 5.406118 6.794597 7.429050 7.400387 17 H 5.419085 6.165888 7.667664 8.291706 8.038182 18 H 4.689098 5.406118 6.794597 7.429050 6.866947 19 H 2.734261 3.451853 4.613032 5.334006 4.500165 20 H 1.098421 2.163387 2.778077 3.785220 2.597375 21 H 1.098421 2.163387 2.778077 3.785220 3.139924 6 7 8 9 10 6 H 0.000000 7 H 2.533238 0.000000 8 H 3.085822 1.754785 0.000000 9 C 4.237180 2.773264 2.773264 0.000000 10 C 5.275954 3.769629 3.160621 1.401590 0.000000 11 C 6.559202 4.786146 4.321476 2.434910 1.395472 12 C 6.968469 5.018875 5.018875 2.818750 2.418983 13 C 6.225411 4.321476 4.786146 2.434910 2.783513 14 C 4.855908 3.160621 3.769629 1.401590 2.405181 15 H 4.500165 3.033673 4.091223 2.154436 3.392944 16 H 6.866947 4.959646 5.669725 3.415359 3.870622 17 H 8.038182 6.016317 6.016317 3.905543 3.405094 18 H 7.400387 5.669725 4.959646 3.415359 2.153259 19 H 5.277251 4.091223 3.033673 2.154436 1.088290 20 H 3.139924 3.065938 2.512569 2.149177 2.683232 21 H 2.597375 2.512569 3.065938 2.149177 3.380956 11 12 13 14 15 11 C 0.000000 12 C 1.396016 0.000000 13 C 2.411710 1.396016 0.000000 14 C 2.783513 2.418983 1.395472 0.000000 15 H 3.871779 3.402569 2.152892 1.088290 0.000000 16 H 3.399287 2.156975 1.087143 2.153259 2.474152 17 H 2.158445 1.086798 2.158445 3.405094 4.300712 18 H 1.087143 2.156975 3.399287 3.870622 4.958886 19 H 2.152892 3.402569 3.871779 3.392944 4.293935 20 H 4.056693 4.823452 4.549656 3.380956 3.702652 21 H 4.549656 4.823452 4.056693 2.683232 2.481099 16 17 18 19 20 16 H 0.000000 17 H 2.488661 0.000000 18 H 4.301210 2.488661 0.000000 19 H 4.958886 4.300712 2.474152 0.000000 20 H 5.489430 5.890307 4.750502 2.481099 0.000000 21 H 4.750502 5.890307 5.489430 3.702652 1.759173 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C5H2),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347318 1.484216 0.000000 2 6 0 -1.087451 2.050337 0.000000 3 6 0 -1.122536 3.581311 0.000000 4 1 0 -2.152402 3.956002 0.000000 5 1 0 -0.618821 3.990085 0.884724 6 1 0 -0.618821 3.990085 -0.884724 7 1 0 -1.623465 1.664589 -0.877393 8 1 0 -1.623465 1.664589 0.877393 9 6 0 0.389625 -0.029119 0.000000 10 6 0 0.391073 -0.748999 1.202591 11 6 0 0.391073 -2.144467 1.205855 12 6 0 0.390739 -2.847869 0.000000 13 6 0 0.391073 -2.144467 -1.205855 14 6 0 0.391073 -0.748999 -1.202591 15 1 0 0.397449 -0.208179 -2.146968 16 1 0 0.396764 -2.682328 -2.150605 17 1 0 0.395120 -3.934658 0.000000 18 1 0 0.396764 -2.682328 2.150605 19 1 0 0.397449 -0.208179 2.146968 20 1 0 0.880747 1.869325 0.879587 21 1 0 0.880747 1.869325 -0.879587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662921 0.8469119 0.7579102 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9898283726 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 159 RedAO= T EigKep= 3.97D-04 NBF= 99 60 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 99 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/385891/Gau-14306.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000381 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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) = -350.194272264 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0101 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 -0.000047543 0.000000000 0.000030604 2 6 -0.000016854 0.000000000 -0.000006075 3 6 0.000028794 0.000000000 0.000017155 4 1 0.000005679 0.000000000 -0.000011774 5 1 -0.000001054 -0.000001115 -0.000006078 6 1 -0.000001054 0.000001115 -0.000006078 7 1 -0.000008410 -0.000002875 -0.000005327 8 1 -0.000008410 0.000002875 -0.000005327 9 6 0.000009137 0.000000000 -0.000001575 10 6 0.000002720 -0.000011268 -0.000011593 11 6 0.000021096 -0.000009632 -0.000030717 12 6 -0.000001177 0.000000000 0.000019357 13 6 0.000021096 0.000009632 -0.000030717 14 6 0.000002720 0.000011268 -0.000011593 15 1 -0.000001402 -0.000002455 0.000012580 16 1 -0.000007026 -0.000003316 0.000003347 17 1 -0.000007835 0.000000000 0.000019758 18 1 -0.000007026 0.000003316 0.000003347 19 1 -0.000001402 0.000002455 0.000012580 20 1 0.000008975 -0.000009184 0.000004063 21 1 0.000008975 0.000009184 0.000004063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047543 RMS 0.000012822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053769 RMS 0.000011110 Search for a local minimum. Step number 2 out of a maximum of 115 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 DE= -9.89D-07 DEPred=-1.11D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-03 DXNew= 5.0454D-01 2.6287D-02 Trust test= 8.91D-01 RLast= 8.76D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00349 0.00583 0.01462 0.02003 Eigenvalues --- 0.02097 0.02104 0.02131 0.02131 0.02144 Eigenvalues --- 0.02145 0.02698 0.03434 0.03957 0.04756 Eigenvalues --- 0.05214 0.05449 0.05456 0.08404 0.09408 Eigenvalues --- 0.12224 0.12886 0.15694 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.20298 0.21925 0.22000 0.22001 0.23466 Eigenvalues --- 0.24987 0.28481 0.29471 0.31091 0.33848 Eigenvalues --- 0.33887 0.33891 0.33941 0.34009 0.34010 Eigenvalues --- 0.34150 0.35000 0.35005 0.35138 0.35140 Eigenvalues --- 0.35185 0.41797 0.41811 0.45558 0.45874 Eigenvalues --- 0.46310 0.46398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.65121636D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92379 0.07621 Iteration 1 RMS(Cart)= 0.00026403 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91475 -0.00003 -0.00002 -0.00004 -0.00007 2.91468 R2 2.86091 -0.00002 -0.00001 -0.00004 -0.00006 2.86085 R3 2.07571 0.00001 0.00001 0.00001 0.00002 2.07573 R4 2.07571 0.00001 0.00001 0.00001 0.00002 2.07573 R5 2.89388 0.00003 0.00002 0.00006 0.00008 2.89396 R6 2.07520 0.00000 0.00000 0.00001 0.00000 2.07520 R7 2.07520 0.00000 0.00000 0.00001 0.00000 2.07520 R8 2.07097 -0.00001 0.00000 -0.00004 -0.00003 2.07094 R9 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R10 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R11 2.64862 0.00000 0.00001 0.00000 0.00000 2.64862 R12 2.64862 0.00000 0.00001 0.00000 0.00000 2.64862 R13 2.63706 -0.00001 0.00000 -0.00001 -0.00001 2.63705 R14 2.05657 0.00000 0.00001 -0.00001 -0.00001 2.05656 R15 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R16 2.05440 0.00000 0.00001 -0.00001 0.00000 2.05440 R17 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R18 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R19 2.63706 -0.00001 0.00000 -0.00001 -0.00001 2.63705 R20 2.05440 0.00000 0.00001 -0.00001 0.00000 2.05440 R21 2.05657 0.00000 0.00001 -0.00001 -0.00001 2.05656 A1 1.97456 0.00004 -0.00006 0.00030 0.00023 1.97480 A2 1.89975 -0.00002 0.00001 -0.00011 -0.00010 1.89965 A3 1.89975 -0.00002 0.00001 -0.00011 -0.00010 1.89965 A4 1.91441 -0.00001 0.00000 0.00001 0.00001 1.91442 A5 1.91441 -0.00001 0.00000 0.00001 0.00001 1.91442 A6 1.85717 0.00001 0.00006 -0.00012 -0.00006 1.85711 A7 1.96953 -0.00005 0.00006 -0.00034 -0.00028 1.96925 A8 1.90193 0.00001 -0.00003 0.00005 0.00002 1.90195 A9 1.90193 0.00001 -0.00003 0.00005 0.00002 1.90195 A10 1.91771 0.00002 -0.00001 0.00013 0.00013 1.91784 A11 1.91771 0.00002 -0.00001 0.00013 0.00013 1.91784 A12 1.85118 -0.00001 0.00001 -0.00002 -0.00001 1.85117 A13 1.94265 0.00001 -0.00002 0.00013 0.00011 1.94276 A14 1.94120 -0.00001 0.00003 -0.00011 -0.00008 1.94112 A15 1.94120 -0.00001 0.00003 -0.00011 -0.00008 1.94112 A16 1.87977 0.00000 -0.00003 0.00007 0.00005 1.87982 A17 1.87977 0.00000 -0.00003 0.00007 0.00005 1.87982 A18 1.87622 0.00000 0.00001 -0.00005 -0.00004 1.87618 A19 2.10999 -0.00001 0.00000 -0.00003 -0.00003 2.10996 A20 2.10999 -0.00001 0.00000 -0.00003 -0.00003 2.10996 A21 2.06280 0.00001 -0.00001 0.00006 0.00006 2.06286 A22 2.11253 -0.00001 0.00000 -0.00003 -0.00003 2.11250 A23 2.08211 0.00000 0.00001 -0.00003 -0.00002 2.08209 A24 2.08853 0.00001 -0.00001 0.00006 0.00005 2.08858 A25 2.09652 0.00000 0.00000 -0.00003 -0.00002 2.09650 A26 2.09068 0.00001 -0.00001 0.00007 0.00006 2.09074 A27 2.09597 0.00000 0.00001 -0.00004 -0.00003 2.09593 A28 2.08546 0.00001 0.00000 0.00005 0.00004 2.08551 A29 2.09886 -0.00001 0.00000 -0.00002 -0.00002 2.09883 A30 2.09886 -0.00001 0.00000 -0.00002 -0.00002 2.09883 A31 2.09652 0.00000 0.00000 -0.00003 -0.00002 2.09650 A32 2.09597 0.00000 0.00001 -0.00004 -0.00003 2.09593 A33 2.09068 0.00001 -0.00001 0.00007 0.00006 2.09074 A34 2.11253 -0.00001 0.00000 -0.00003 -0.00003 2.11250 A35 2.08211 0.00000 0.00001 -0.00003 -0.00002 2.08209 A36 2.08853 0.00001 -0.00001 0.00006 0.00005 2.08858 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00633 0.00000 0.00001 -0.00002 -0.00001 -1.00633 D3 1.00633 0.00000 -0.00001 0.00002 0.00001 1.00633 D4 1.00871 -0.00001 0.00004 -0.00013 -0.00009 1.00861 D5 -3.13921 -0.00001 0.00005 -0.00015 -0.00010 -3.13931 D6 -1.12656 -0.00001 0.00003 -0.00011 -0.00008 -1.12664 D7 -1.00871 0.00001 -0.00004 0.00013 0.00009 -1.00861 D8 1.12656 0.00001 -0.00003 0.00011 0.00008 1.12664 D9 3.13921 0.00001 -0.00005 0.00015 0.00010 3.13931 D10 -1.55527 0.00000 0.00000 0.00003 0.00004 -1.55524 D11 1.55527 0.00000 0.00000 -0.00003 -0.00004 1.55524 D12 0.56940 0.00000 -0.00003 0.00010 0.00007 0.56947 D13 -2.60324 0.00000 -0.00003 0.00003 0.00000 -2.60324 D14 2.60324 0.00000 0.00003 -0.00003 0.00000 2.60324 D15 -0.56940 0.00000 0.00003 -0.00010 -0.00007 -0.56947 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04537 0.00000 -0.00003 0.00011 0.00008 -1.04530 D18 1.04537 0.00000 0.00003 -0.00011 -0.00008 1.04530 D19 1.01520 0.00001 0.00000 0.00007 0.00007 1.01527 D20 3.11142 0.00001 -0.00003 0.00017 0.00015 3.11157 D21 -1.08102 0.00000 0.00003 -0.00004 -0.00001 -1.08102 D22 -1.01520 -0.00001 0.00000 -0.00007 -0.00007 -1.01527 D23 1.08102 0.00000 -0.00003 0.00004 0.00001 1.08102 D24 -3.11142 -0.00001 0.00003 -0.00017 -0.00015 -3.11157 D25 3.10902 -0.00001 -0.00006 -0.00029 -0.00034 3.10868 D26 -0.03809 0.00000 0.00015 -0.00014 0.00001 -0.03808 D27 -0.00235 -0.00001 -0.00006 -0.00022 -0.00027 -0.00262 D28 3.13373 0.00000 0.00015 -0.00007 0.00008 3.13381 D29 -3.10902 0.00001 0.00006 0.00029 0.00034 -3.10868 D30 0.03809 0.00000 -0.00015 0.00014 -0.00001 0.03808 D31 0.00235 0.00001 0.00006 0.00022 0.00027 0.00262 D32 -3.13373 0.00000 -0.00015 0.00007 -0.00008 -3.13381 D33 0.00093 0.00000 -0.00003 -0.00011 -0.00014 0.00078 D34 3.13677 0.00001 0.00020 0.00018 0.00037 3.13714 D35 -3.13513 -0.00002 -0.00024 -0.00026 -0.00050 -3.13562 D36 0.00071 0.00000 -0.00001 0.00003 0.00002 0.00073 D37 0.00055 0.00002 0.00012 0.00045 0.00057 0.00111 D38 3.13693 0.00002 0.00009 0.00062 0.00070 3.13763 D39 -3.13527 0.00000 -0.00011 0.00016 0.00005 -3.13522 D40 0.00111 0.00000 -0.00014 0.00033 0.00018 0.00129 D41 -0.00055 -0.00002 -0.00012 -0.00045 -0.00057 -0.00111 D42 3.13527 0.00000 0.00011 -0.00016 -0.00005 3.13522 D43 -3.13693 -0.00002 -0.00009 -0.00062 -0.00070 -3.13763 D44 -0.00111 0.00000 0.00014 -0.00033 -0.00018 -0.00129 D45 -0.00093 0.00000 0.00003 0.00011 0.00014 -0.00078 D46 3.13513 0.00002 0.00024 0.00026 0.00050 3.13562 D47 -3.13677 -0.00001 -0.00020 -0.00018 -0.00037 -3.13714 D48 -0.00071 0.00000 0.00001 -0.00003 -0.00002 -0.00073 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-6.650635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4016 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4016 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.396 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.396 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3955 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1342 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.8479 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.8479 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.6878 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.6878 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8456 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 108.9724 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.9724 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8767 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.8767 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0645 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3054 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2223 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2223 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.703 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.703 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4997 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.8936 -DE/DX = 0.0 ! ! A20 A(1,9,14) 120.8936 -DE/DX = 0.0 ! ! A21 A(10,9,14) 118.1897 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.0391 -DE/DX = 0.0 ! ! A23 A(9,10,19) 119.2961 -DE/DX = 0.0 ! ! A24 A(11,10,19) 119.6641 -DE/DX = 0.0 ! ! A25 A(10,11,12) 120.1219 -DE/DX = 0.0 ! ! A26 A(10,11,18) 119.7871 -DE/DX = 0.0 ! ! A27 A(12,11,18) 120.0901 -DE/DX = 0.0 ! ! A28 A(11,12,13) 119.4881 -DE/DX = 0.0 ! ! A29 A(11,12,17) 120.2556 -DE/DX = 0.0 ! ! A30 A(13,12,17) 120.2556 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.1219 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.0901 -DE/DX = 0.0 ! ! A33 A(14,13,16) 119.7871 -DE/DX = 0.0 ! ! A34 A(9,14,13) 121.0391 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.2961 -DE/DX = 0.0 ! ! A36 A(13,14,15) 119.6641 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6582 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.6582 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 57.7947 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -179.8634 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -64.5471 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -57.7947 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 64.5471 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) 179.8634 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -89.1106 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 89.1106 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 32.6243 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -149.1546 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 149.1546 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -32.6243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.8956 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.8956 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1668 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.2712 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.9377 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1668 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9377 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2712 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.1336 -DE/DX = 0.0 ! ! D26 D(1,9,10,19) -2.1825 -DE/DX = 0.0 ! ! D27 D(14,9,10,11) -0.1345 -DE/DX = 0.0 ! ! D28 D(14,9,10,19) 179.5494 -DE/DX = 0.0 ! ! D29 D(1,9,14,13) -178.1336 -DE/DX = 0.0 ! ! D30 D(1,9,14,15) 2.1825 -DE/DX = 0.0 ! ! D31 D(10,9,14,13) 0.1345 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) -179.5494 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0533 -DE/DX = 0.0 ! ! D34 D(9,10,11,18) 179.7235 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -179.6295 -DE/DX = 0.0 ! ! D36 D(19,10,11,18) 0.0407 -DE/DX = 0.0 ! ! D37 D(10,11,12,13) 0.0314 -DE/DX = 0.0 ! ! D38 D(10,11,12,17) 179.7326 -DE/DX = 0.0 ! ! D39 D(18,11,12,13) -179.6378 -DE/DX = 0.0 ! ! D40 D(18,11,12,17) 0.0634 -DE/DX = 0.0 ! ! D41 D(11,12,13,14) -0.0314 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) 179.6378 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -179.7326 -DE/DX = 0.0 ! ! D44 D(17,12,13,16) -0.0634 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.0533 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.6295 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7235 -DE/DX = 0.0 ! ! D48 D(16,13,14,15) -0.0407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001001 0.000000 0.001419 2 6 0 0.000163 0.000000 1.543837 3 6 0 1.411858 0.000000 2.137328 4 1 0 1.383229 0.000000 3.232864 5 1 0 1.976743 -0.884724 1.818376 6 1 0 1.976743 0.884724 1.818376 7 1 0 -0.555128 0.877393 1.901278 8 1 0 -0.555128 -0.877393 1.901278 9 6 0 -1.393637 0.000000 -0.592330 10 6 0 -2.062944 -1.202591 -0.857392 11 6 0 -3.361405 -1.205855 -1.368597 12 6 0 -4.016031 0.000000 -1.625965 13 6 0 -3.361405 1.205855 -1.368597 14 6 0 -2.062944 1.202591 -0.857392 15 1 0 -1.557383 2.146968 -0.665206 16 1 0 -3.859791 2.150605 -1.570928 17 1 0 -5.025666 0.000000 -2.028167 18 1 0 -3.859791 -2.150605 -1.570928 19 1 0 -1.557383 -2.146968 -0.665206 20 1 0 0.552748 -0.879587 -0.353851 21 1 0 0.552749 0.879587 -0.353851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542419 0.000000 3 C 2.560914 1.531376 0.000000 4 H 3.515441 2.183044 1.095910 0.000000 5 H 2.827639 2.182882 1.097069 1.770811 0.000000 6 H 2.827639 2.182882 1.097069 1.770811 1.769447 7 H 2.164795 1.098149 2.166697 2.510013 3.085822 8 H 2.164795 1.098149 2.166697 2.510013 2.533238 9 C 1.513926 2.550664 3.914311 4.726848 4.237180 10 C 2.536807 3.386523 4.742238 5.482019 4.855908 11 C 3.824048 4.608308 6.043975 6.718562 6.225411 12 C 4.332302 5.116392 6.604874 7.263623 6.968469 13 C 3.824048 4.608308 6.043975 6.718562 6.559202 14 C 2.536807 3.386523 4.742238 5.482019 5.275954 15 H 2.734261 3.451853 4.613032 5.334006 5.277251 16 H 4.689098 5.406118 6.794597 7.429050 7.400387 17 H 5.419085 6.165888 7.667664 8.291706 8.038182 18 H 4.689098 5.406118 6.794597 7.429050 6.866947 19 H 2.734261 3.451853 4.613032 5.334006 4.500165 20 H 1.098421 2.163387 2.778077 3.785220 2.597375 21 H 1.098421 2.163387 2.778077 3.785220 3.139924 6 7 8 9 10 6 H 0.000000 7 H 2.533238 0.000000 8 H 3.085822 1.754785 0.000000 9 C 4.237180 2.773264 2.773264 0.000000 10 C 5.275954 3.769629 3.160621 1.401590 0.000000 11 C 6.559202 4.786146 4.321476 2.434910 1.395472 12 C 6.968469 5.018875 5.018875 2.818750 2.418983 13 C 6.225411 4.321476 4.786146 2.434910 2.783513 14 C 4.855908 3.160621 3.769629 1.401590 2.405181 15 H 4.500165 3.033673 4.091223 2.154436 3.392944 16 H 6.866947 4.959646 5.669725 3.415359 3.870622 17 H 8.038182 6.016317 6.016317 3.905543 3.405094 18 H 7.400387 5.669725 4.959646 3.415359 2.153259 19 H 5.277251 4.091223 3.033673 2.154436 1.088290 20 H 3.139924 3.065938 2.512569 2.149177 2.683232 21 H 2.597375 2.512569 3.065938 2.149177 3.380956 11 12 13 14 15 11 C 0.000000 12 C 1.396016 0.000000 13 C 2.411710 1.396016 0.000000 14 C 2.783513 2.418983 1.395472 0.000000 15 H 3.871779 3.402569 2.152892 1.088290 0.000000 16 H 3.399287 2.156975 1.087143 2.153259 2.474152 17 H 2.158445 1.086798 2.158445 3.405094 4.300712 18 H 1.087143 2.156975 3.399287 3.870622 4.958886 19 H 2.152892 3.402569 3.871779 3.392944 4.293935 20 H 4.056693 4.823452 4.549656 3.380956 3.702652 21 H 4.549656 4.823452 4.056693 2.683232 2.481099 16 17 18 19 20 16 H 0.000000 17 H 2.488661 0.000000 18 H 4.301210 2.488661 0.000000 19 H 4.958886 4.300712 2.474152 0.000000 20 H 5.489430 5.890307 4.750502 2.481099 0.000000 21 H 4.750502 5.890307 5.489430 3.702652 1.759173 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C5H2),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347318 1.484216 0.000000 2 6 0 -1.087451 2.050337 0.000000 3 6 0 -1.122536 3.581311 0.000000 4 1 0 -2.152402 3.956002 0.000000 5 1 0 -0.618821 3.990085 0.884724 6 1 0 -0.618821 3.990085 -0.884724 7 1 0 -1.623465 1.664589 -0.877393 8 1 0 -1.623465 1.664589 0.877393 9 6 0 0.389625 -0.029119 0.000000 10 6 0 0.391073 -0.748999 1.202591 11 6 0 0.391073 -2.144467 1.205855 12 6 0 0.390739 -2.847869 0.000000 13 6 0 0.391073 -2.144467 -1.205855 14 6 0 0.391073 -0.748999 -1.202591 15 1 0 0.397449 -0.208179 -2.146968 16 1 0 0.396764 -2.682328 -2.150605 17 1 0 0.395120 -3.934658 0.000000 18 1 0 0.396764 -2.682328 2.150605 19 1 0 0.397449 -0.208179 2.146968 20 1 0 0.880747 1.869325 0.879587 21 1 0 0.880747 1.869325 -0.879587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662921 0.8469119 0.7579102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18950 -10.18451 -10.18441 -10.18324 -10.18297 Alpha occ. eigenvalues -- -10.18204 -10.18202 -10.18144 -10.17364 -0.84885 Alpha occ. eigenvalues -- -0.79009 -0.74023 -0.73687 -0.67235 -0.59834 Alpha occ. eigenvalues -- -0.59671 -0.56908 -0.50506 -0.46687 -0.45329 Alpha occ. eigenvalues -- -0.43285 -0.42207 -0.41291 -0.40659 -0.37436 Alpha occ. eigenvalues -- -0.37146 -0.35320 -0.33742 -0.33463 -0.32452 Alpha occ. eigenvalues -- -0.32238 -0.24343 -0.23506 Alpha virt. eigenvalues -- 0.00545 0.00592 0.09163 0.10390 0.12748 Alpha virt. eigenvalues -- 0.13664 0.14910 0.15642 0.16660 0.17305 Alpha virt. eigenvalues -- 0.17861 0.18437 0.19133 0.19704 0.20352 Alpha virt. eigenvalues -- 0.24602 0.25711 0.26214 0.31151 0.33046 Alpha virt. eigenvalues -- 0.34497 0.34841 0.46713 0.50346 0.51690 Alpha virt. eigenvalues -- 0.53463 0.54108 0.54746 0.56343 0.56833 Alpha virt. eigenvalues -- 0.58145 0.60162 0.60572 0.61368 0.61759 Alpha virt. eigenvalues -- 0.62804 0.62982 0.66093 0.66288 0.68322 Alpha virt. eigenvalues -- 0.70364 0.72858 0.76237 0.81880 0.82708 Alpha virt. eigenvalues -- 0.83961 0.84442 0.85262 0.85915 0.86933 Alpha virt. eigenvalues -- 0.88788 0.90084 0.91970 0.92228 0.93988 Alpha virt. eigenvalues -- 0.94910 0.95479 0.97698 0.99048 1.00863 Alpha virt. eigenvalues -- 1.07163 1.08271 1.12860 1.16562 1.17761 Alpha virt. eigenvalues -- 1.21042 1.26651 1.34660 1.40223 1.41564 Alpha virt. eigenvalues -- 1.44414 1.44542 1.49040 1.49101 1.49868 Alpha virt. eigenvalues -- 1.52092 1.58286 1.65600 1.67494 1.80841 Alpha virt. eigenvalues -- 1.80980 1.82022 1.87756 1.91456 1.91748 Alpha virt. eigenvalues -- 1.92614 1.95712 1.97218 1.98205 2.03535 Alpha virt. eigenvalues -- 2.05333 2.08185 2.11344 2.14517 2.15526 Alpha virt. eigenvalues -- 2.18071 2.22821 2.26162 2.30695 2.31483 Alpha virt. eigenvalues -- 2.31595 2.34427 2.38155 2.41897 2.47133 Alpha virt. eigenvalues -- 2.54263 2.58081 2.62664 2.66749 2.70725 Alpha virt. eigenvalues -- 2.73095 2.75012 2.76302 2.77353 2.91945 Alpha virt. eigenvalues -- 3.05582 3.41487 4.09531 4.12126 4.12948 Alpha virt. eigenvalues -- 4.17751 4.30769 4.33583 4.40408 4.51525 Alpha virt. eigenvalues -- 4.70890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142983 0.370747 -0.042155 0.004049 -0.004328 -0.004328 2 C 0.370747 4.985836 0.357262 -0.026429 -0.035206 -0.035206 3 C -0.042155 0.357262 5.075496 0.372394 0.377539 0.377539 4 H 0.004049 -0.026429 0.372394 0.573002 -0.031059 -0.031059 5 H -0.004328 -0.035206 0.377539 -0.031059 0.578234 -0.032783 6 H -0.004328 -0.035206 0.377539 -0.031059 -0.032783 0.578234 7 H -0.041168 0.375955 -0.036910 -0.002744 0.005119 -0.004274 8 H -0.041168 0.375955 -0.036910 -0.002744 -0.004274 0.005119 9 C 0.360214 -0.040177 0.003894 -0.000115 0.000064 0.000064 10 C -0.056773 -0.003715 0.000061 -0.000001 0.000001 0.000000 11 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 12 C 0.000393 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 14 C -0.056773 -0.003715 0.000061 -0.000001 0.000000 0.000001 15 H -0.009590 0.000367 -0.000060 0.000001 0.000001 0.000003 16 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.009590 0.000367 -0.000060 0.000001 0.000003 0.000001 20 H 0.358223 -0.039863 -0.003398 -0.000037 0.005004 -0.000392 21 H 0.358223 -0.039863 -0.003398 -0.000037 -0.000392 0.005004 7 8 9 10 11 12 1 C -0.041168 -0.041168 0.360214 -0.056773 0.006563 0.000393 2 C 0.375955 0.375955 -0.040177 -0.003715 -0.000070 0.000023 3 C -0.036910 -0.036910 0.003894 0.000061 0.000002 0.000000 4 H -0.002744 -0.002744 -0.000115 -0.000001 0.000000 0.000000 5 H 0.005119 -0.004274 0.000064 0.000001 0.000000 0.000000 6 H -0.004274 0.005119 0.000064 0.000000 0.000000 0.000000 7 H 0.600668 -0.038056 -0.001766 -0.000124 -0.000004 -0.000006 8 H -0.038056 0.600668 -0.001766 0.003890 -0.000127 -0.000006 9 C -0.001766 -0.001766 4.626443 0.547657 -0.018941 -0.034377 10 C -0.000124 0.003890 0.547657 4.964529 0.522509 -0.035678 11 C -0.000004 -0.000127 -0.018941 0.522509 4.870551 0.550726 12 C -0.000006 -0.000006 -0.034377 -0.035678 0.550726 4.855026 13 C -0.000127 -0.000004 -0.018941 -0.047034 -0.026740 0.550726 14 C 0.003890 -0.000124 0.547657 -0.039124 -0.047034 -0.035678 15 H 0.000667 0.000032 -0.046168 0.006293 0.000373 0.004886 16 H 0.000003 0.000000 0.003683 0.000864 0.004590 -0.043569 17 H 0.000000 0.000000 0.000744 0.004638 -0.043208 0.358239 18 H 0.000000 0.000003 0.003683 -0.039672 0.355791 -0.043569 19 H 0.000032 0.000667 -0.046168 0.354150 -0.046994 0.004886 20 H 0.006007 -0.005198 -0.029586 -0.005574 0.000115 0.000011 21 H -0.005198 0.006007 -0.029586 0.004077 -0.000215 0.000011 13 14 15 16 17 18 1 C 0.006563 -0.056773 -0.009590 -0.000179 0.000007 -0.000179 2 C -0.000070 -0.003715 0.000367 0.000000 0.000000 0.000000 3 C 0.000002 0.000061 -0.000060 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000003 0.000000 0.000000 0.000000 7 H -0.000127 0.003890 0.000667 0.000003 0.000000 0.000000 8 H -0.000004 -0.000124 0.000032 0.000000 0.000000 0.000003 9 C -0.018941 0.547657 -0.046168 0.003683 0.000744 0.003683 10 C -0.047034 -0.039124 0.006293 0.000864 0.004638 -0.039672 11 C -0.026740 -0.047034 0.000373 0.004590 -0.043208 0.355791 12 C 0.550726 -0.035678 0.004886 -0.043569 0.358239 -0.043569 13 C 4.870551 0.522509 -0.046994 0.355791 -0.043208 0.004590 14 C 0.522509 4.964529 0.354150 -0.039672 0.004638 0.000864 15 H -0.046994 0.354150 0.616149 -0.005707 -0.000185 0.000018 16 H 0.355791 -0.039672 -0.005707 0.603405 -0.005580 -0.000193 17 H -0.043208 0.004638 -0.000185 -0.005580 0.603535 -0.005580 18 H 0.004590 0.000864 0.000018 -0.000193 -0.005580 0.603405 19 H 0.000373 0.006293 -0.000184 0.000018 -0.000185 -0.005707 20 H -0.000215 0.004077 0.000060 0.000003 0.000000 -0.000006 21 H 0.000115 -0.005574 0.005461 -0.000006 0.000000 0.000003 19 20 21 1 C -0.009590 0.358223 0.358223 2 C 0.000367 -0.039863 -0.039863 3 C -0.000060 -0.003398 -0.003398 4 H 0.000001 -0.000037 -0.000037 5 H 0.000003 0.005004 -0.000392 6 H 0.000001 -0.000392 0.005004 7 H 0.000032 0.006007 -0.005198 8 H 0.000667 -0.005198 0.006007 9 C -0.046168 -0.029586 -0.029586 10 C 0.354150 -0.005574 0.004077 11 C -0.046994 0.000115 -0.000215 12 C 0.004886 0.000011 0.000011 13 C 0.000373 -0.000215 0.000115 14 C 0.006293 0.004077 -0.005574 15 H -0.000184 0.000060 0.005461 16 H 0.000018 0.000003 -0.000006 17 H -0.000185 0.000000 0.000000 18 H -0.005707 -0.000006 0.000003 19 H 0.616149 0.005461 0.000060 20 H 0.005461 0.604345 -0.037271 21 H 0.000060 -0.037271 0.604345 Mulliken charges: 1 1 C -0.341733 2 C -0.242199 3 C -0.441360 4 H 0.144779 5 H 0.142078 6 H 0.142078 7 H 0.138037 8 H 0.138037 9 C 0.173490 10 C -0.180975 11 C -0.127887 12 C -0.132043 13 C -0.127887 14 C -0.180975 15 H 0.120426 16 H 0.126549 17 H 0.126144 18 H 0.126549 19 H 0.120426 20 H 0.138233 21 H 0.138233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065268 2 C 0.033874 3 C -0.012425 9 C 0.173490 10 C -0.060549 11 C -0.001337 12 C -0.005899 13 C -0.001337 14 C -0.060549 Electronic spatial extent (au): = 1576.0895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1080 Y= 0.2868 Z= 0.0000 Tot= 0.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0783 YY= -51.9458 ZZ= -51.2670 XY= -0.0996 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3146 YY= 1.8179 ZZ= 2.4967 XY= -0.0996 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3760 YYY= -15.9485 ZZZ= 0.0000 XYY= 1.2385 XXY= 6.5969 XXZ= 0.0000 XZZ= 1.4174 YZZ= -3.3892 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.7961 YYYY= -1575.2417 ZZZZ= -312.7859 XXXY= 186.7448 XXXZ= 0.0000 YYYX= 180.5302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.1901 XXZZ= -97.4304 YYZZ= -307.7884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 60.8790 N-N= 4.099898283726D+02 E-N=-1.629641376015D+03 KE= 3.466773694897D+02 Symmetry A' KE= 2.607523416891D+02 Symmetry A" KE= 8.592502780062D+01 B after Tr= 0.000547 0.000000 -0.000705 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 H,12,B16,13,A15,14,D14,0 H,11,B17,12,A16,13,D15,0 H,10,B18,9,A17,14,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.54241854 B2=1.53137643 B3=1.09590998 B4=1.09706909 B5=1.09706909 B6=1.09814867 B7=1.09814867 B8=1.51392584 B9=1.40159 B10=1.39547174 B11=1.39601605 B12=1.39601605 B13=1.40159 B14=1.08828985 B15=1.08714281 B16=1.08679801 B17=1.08714281 B18=1.08828985 B19=1.09842081 B20=1.09842081 A1=112.84563211 A2=111.30540047 A3=111.22234893 A4=111.22234893 A5=108.97236394 A6=108.97236394 A7=113.13419886 A8=120.89359452 A9=121.03909443 A10=120.12191008 A11=119.48810414 A12=118.18974031 A13=119.2960949 A14=119.78712998 A15=120.2556087 A16=120.09013658 A17=119.2960949 A18=108.84785218 A19=108.84785218 D1=180. D2=-59.8955685 D3=59.8955685 D4=122.34182436 D5=-122.34182436 D6=180. D7=-89.11058477 D8=178.1336112 D9=0.0532583 D10=0.03143283 D11=-0.1345281 D12=-179.54939267 D13=-179.72348848 D14=-179.73257494 D15=-179.63779141 D16=179.54939267 D17=57.79474634 D18=-57.79474634 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H12\BESSELMAN\24-Jun-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H12 propylbenzene C s\\0,1\C,-0.0009960974,0.0000000089,0.0013834079\C,0.0001686635,0.0000 00011,1.5438015127\C,1.4118636687,-0.000000013,2.1372920208\H,1.383234 1289,-0.000000011,3.2328279808\H,1.9767479825,-0.8847237121,1.81834019 64\H,1.9767480136,0.8847236653,1.818340194\H,-0.5551229747,0.877392610 2,1.9012423141\H,-0.5551230056,-0.8773925677,1.9012423164\C,-1.3936316 232,0.0000000326,-0.5923654878\C,-2.0629385561,-1.2025906961,-0.857428 2863\C,-3.361399446,-1.2058551486,-1.3686327935\C,-4.0160258498,0.0000 000773,-1.6260007308\C,-3.3613994037,1.2058552809,-1.3686327968\C,-2.0 629385139,1.2025907842,-0.8574282895\H,-1.5573779625,2.1469675935,-0.6 652414998\H,-3.8597858233,2.1506052583,-1.5709640857\H,-5.0256611733,0 .0000000945,-2.0282027051\H,-3.8597858989,-2.150605109,-1.5709640799\H ,-1.557378038,-2.1469675227,-0.6652414941\H,0.5527536938,-0.879586673, -0.353886515\H,0.5527537248,0.8795866704,-0.3538865173\\Version=EM64L- G09RevD.01\State=1-A'\HF=-350.1942723\RMSD=3.426e-09\RMSF=1.282e-05\Di pole=0.0894131,0.,0.080879\Quadrupole=0.6892165,1.8562029,-2.5454193,0 .,1.6083351,0.\PG=CS [SG(C5H2),X(C4H10)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 14.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:36:22 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/385891/Gau-14306.chk" ---------------------- C9H12 propylbenzene Cs ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0010013058,0.0000000089,0.0014192796 C,0,0.0001634551,0.000000011,1.5438373843 C,0,1.4118584603,-0.000000013,2.1373278924 H,0,1.3832289204,-0.0000000111,3.2328638524 H,0,1.9767427741,-0.8847237121,1.8183760681 H,0,1.9767428052,0.8847236653,1.8183760657 H,0,-0.5551281831,0.8773926102,1.9012781857 H,0,-0.555128214,-0.8773925677,1.9012781881 C,0,-1.3936368316,0.0000000326,-0.5923296161 C,0,-2.0629437646,-1.2025906961,-0.8573924146 C,0,-3.3614046545,-1.2058551486,-1.3685969219 C,0,-4.0160310582,0.0000000773,-1.6259648591 C,0,-3.3614046121,1.2058552809,-1.3685969251 C,0,-2.0629437223,1.2025907842,-0.8573924179 H,0,-1.557383171,2.1469675935,-0.6652056282 H,0,-3.8597910317,2.1506052583,-1.570928214 H,0,-5.0256663817,0.0000000945,-2.0281668334 H,0,-3.8597911073,-2.150605109,-1.5709282082 H,0,-1.5573832465,-2.1469675227,-0.6652056224 H,0,0.5527484854,-0.879586673,-0.3538506433 H,0,0.5527485163,0.8795866704,-0.3538506457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5139 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5314 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0981 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0981 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4016 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4016 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.396 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.396 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0871 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 113.1342 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 108.8479 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.8479 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 109.6878 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 109.6878 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.4081 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8456 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.9724 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.9724 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.8767 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.8767 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.0645 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3054 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2223 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2223 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.703 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.703 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.4997 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 120.8936 calculate D2E/DX2 analytically ! ! A20 A(1,9,14) 120.8936 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 118.1897 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 121.0391 calculate D2E/DX2 analytically ! ! A23 A(9,10,19) 119.2961 calculate D2E/DX2 analytically ! ! A24 A(11,10,19) 119.6641 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 120.1219 calculate D2E/DX2 analytically ! ! A26 A(10,11,18) 119.7871 calculate D2E/DX2 analytically ! ! A27 A(12,11,18) 120.0901 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 119.4881 calculate D2E/DX2 analytically ! ! A29 A(11,12,17) 120.2556 calculate D2E/DX2 analytically ! ! A30 A(13,12,17) 120.2556 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.1219 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 120.0901 calculate D2E/DX2 analytically ! ! A33 A(14,13,16) 119.7871 calculate D2E/DX2 analytically ! ! A34 A(9,14,13) 121.0391 calculate D2E/DX2 analytically ! ! A35 A(9,14,15) 119.2961 calculate D2E/DX2 analytically ! ! A36 A(13,14,15) 119.6641 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.6582 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 57.6582 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 57.7947 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) -179.8634 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) -64.5471 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -57.7947 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 64.5471 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) 179.8634 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -89.1106 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 89.1106 calculate D2E/DX2 analytically ! ! D12 D(20,1,9,10) 32.6243 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,14) -149.1546 calculate D2E/DX2 analytically ! ! D14 D(21,1,9,10) 149.1546 calculate D2E/DX2 analytically ! ! D15 D(21,1,9,14) -32.6243 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) -59.8956 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 59.8956 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,4) 58.1668 calculate D2E/DX2 analytically ! ! D20 D(7,2,3,5) 178.2712 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,6) -61.9377 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -58.1668 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,5) 61.9377 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,6) -178.2712 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,11) 178.1336 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,19) -2.1825 calculate D2E/DX2 analytically ! ! D27 D(14,9,10,11) -0.1345 calculate D2E/DX2 analytically ! ! D28 D(14,9,10,19) 179.5494 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,13) -178.1336 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,15) 2.1825 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,13) 0.1345 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) -179.5494 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 0.0533 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,18) 179.7235 calculate D2E/DX2 analytically ! ! D35 D(19,10,11,12) -179.6295 calculate D2E/DX2 analytically ! ! D36 D(19,10,11,18) 0.0407 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,13) 0.0314 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,17) 179.7326 calculate D2E/DX2 analytically ! ! D39 D(18,11,12,13) -179.6378 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,17) 0.0634 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,14) -0.0314 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,16) 179.6378 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -179.7326 calculate D2E/DX2 analytically ! ! D44 D(17,12,13,16) -0.0634 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,9) -0.0533 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) 179.6295 calculate D2E/DX2 analytically ! ! D47 D(16,13,14,9) -179.7235 calculate D2E/DX2 analytically ! ! D48 D(16,13,14,15) -0.0407 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 -0.001001 0.000000 0.001419 2 6 0 0.000163 0.000000 1.543837 3 6 0 1.411858 0.000000 2.137328 4 1 0 1.383229 0.000000 3.232864 5 1 0 1.976743 -0.884724 1.818376 6 1 0 1.976743 0.884724 1.818376 7 1 0 -0.555128 0.877393 1.901278 8 1 0 -0.555128 -0.877393 1.901278 9 6 0 -1.393637 0.000000 -0.592330 10 6 0 -2.062944 -1.202591 -0.857392 11 6 0 -3.361405 -1.205855 -1.368597 12 6 0 -4.016031 0.000000 -1.625965 13 6 0 -3.361405 1.205855 -1.368597 14 6 0 -2.062944 1.202591 -0.857392 15 1 0 -1.557383 2.146968 -0.665206 16 1 0 -3.859791 2.150605 -1.570928 17 1 0 -5.025666 0.000000 -2.028167 18 1 0 -3.859791 -2.150605 -1.570928 19 1 0 -1.557383 -2.146968 -0.665206 20 1 0 0.552748 -0.879587 -0.353851 21 1 0 0.552749 0.879587 -0.353851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542419 0.000000 3 C 2.560914 1.531376 0.000000 4 H 3.515441 2.183044 1.095910 0.000000 5 H 2.827639 2.182882 1.097069 1.770811 0.000000 6 H 2.827639 2.182882 1.097069 1.770811 1.769447 7 H 2.164795 1.098149 2.166697 2.510013 3.085822 8 H 2.164795 1.098149 2.166697 2.510013 2.533238 9 C 1.513926 2.550664 3.914311 4.726848 4.237180 10 C 2.536807 3.386523 4.742238 5.482019 4.855908 11 C 3.824048 4.608308 6.043975 6.718562 6.225411 12 C 4.332302 5.116392 6.604874 7.263623 6.968469 13 C 3.824048 4.608308 6.043975 6.718562 6.559202 14 C 2.536807 3.386523 4.742238 5.482019 5.275954 15 H 2.734261 3.451853 4.613032 5.334006 5.277251 16 H 4.689098 5.406118 6.794597 7.429050 7.400387 17 H 5.419085 6.165888 7.667664 8.291706 8.038182 18 H 4.689098 5.406118 6.794597 7.429050 6.866947 19 H 2.734261 3.451853 4.613032 5.334006 4.500165 20 H 1.098421 2.163387 2.778077 3.785220 2.597375 21 H 1.098421 2.163387 2.778077 3.785220 3.139924 6 7 8 9 10 6 H 0.000000 7 H 2.533238 0.000000 8 H 3.085822 1.754785 0.000000 9 C 4.237180 2.773264 2.773264 0.000000 10 C 5.275954 3.769629 3.160621 1.401590 0.000000 11 C 6.559202 4.786146 4.321476 2.434910 1.395472 12 C 6.968469 5.018875 5.018875 2.818750 2.418983 13 C 6.225411 4.321476 4.786146 2.434910 2.783513 14 C 4.855908 3.160621 3.769629 1.401590 2.405181 15 H 4.500165 3.033673 4.091223 2.154436 3.392944 16 H 6.866947 4.959646 5.669725 3.415359 3.870622 17 H 8.038182 6.016317 6.016317 3.905543 3.405094 18 H 7.400387 5.669725 4.959646 3.415359 2.153259 19 H 5.277251 4.091223 3.033673 2.154436 1.088290 20 H 3.139924 3.065938 2.512569 2.149177 2.683232 21 H 2.597375 2.512569 3.065938 2.149177 3.380956 11 12 13 14 15 11 C 0.000000 12 C 1.396016 0.000000 13 C 2.411710 1.396016 0.000000 14 C 2.783513 2.418983 1.395472 0.000000 15 H 3.871779 3.402569 2.152892 1.088290 0.000000 16 H 3.399287 2.156975 1.087143 2.153259 2.474152 17 H 2.158445 1.086798 2.158445 3.405094 4.300712 18 H 1.087143 2.156975 3.399287 3.870622 4.958886 19 H 2.152892 3.402569 3.871779 3.392944 4.293935 20 H 4.056693 4.823452 4.549656 3.380956 3.702652 21 H 4.549656 4.823452 4.056693 2.683232 2.481099 16 17 18 19 20 16 H 0.000000 17 H 2.488661 0.000000 18 H 4.301210 2.488661 0.000000 19 H 4.958886 4.300712 2.474152 0.000000 20 H 5.489430 5.890307 4.750502 2.481099 0.000000 21 H 4.750502 5.890307 5.489430 3.702652 1.759173 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C5H2),X(C4H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347318 1.484216 0.000000 2 6 0 -1.087451 2.050337 0.000000 3 6 0 -1.122536 3.581311 0.000000 4 1 0 -2.152402 3.956002 0.000000 5 1 0 -0.618821 3.990085 0.884724 6 1 0 -0.618821 3.990085 -0.884724 7 1 0 -1.623465 1.664589 -0.877393 8 1 0 -1.623465 1.664589 0.877393 9 6 0 0.389625 -0.029119 0.000000 10 6 0 0.391073 -0.748999 1.202591 11 6 0 0.391073 -2.144467 1.205855 12 6 0 0.390739 -2.847869 0.000000 13 6 0 0.391073 -2.144467 -1.205855 14 6 0 0.391073 -0.748999 -1.202591 15 1 0 0.397449 -0.208179 -2.146968 16 1 0 0.396764 -2.682328 -2.150605 17 1 0 0.395120 -3.934658 0.000000 18 1 0 0.396764 -2.682328 2.150605 19 1 0 0.397449 -0.208179 2.146968 20 1 0 0.880747 1.869325 0.879587 21 1 0 0.880747 1.869325 -0.879587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662921 0.8469119 0.7579102 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9898283726 Hartrees. NAtoms= 21 NActive= 21 NUniq= 14 SFac= 2.25D+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= 159 RedAO= T EigKep= 3.97D-04 NBF= 99 60 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 99 60 Initial guess from the checkpoint file: "/scratch/webmo-13362/385891/Gau-14306.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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (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) = -350.194272264 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 9.24D-15 2.22D-09 XBig12= 1.17D+02 6.69D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.24D-15 2.22D-09 XBig12= 2.61D+01 1.33D+00. 45 vectors produced by pass 2 Test12= 9.24D-15 2.22D-09 XBig12= 3.38D-01 1.00D-01. 45 vectors produced by pass 3 Test12= 9.24D-15 2.22D-09 XBig12= 1.31D-03 4.67D-03. 45 vectors produced by pass 4 Test12= 9.24D-15 2.22D-09 XBig12= 1.78D-06 1.71D-04. 36 vectors produced by pass 5 Test12= 9.24D-15 2.22D-09 XBig12= 1.40D-09 3.89D-06. 4 vectors produced by pass 6 Test12= 9.24D-15 2.22D-09 XBig12= 1.53D-12 1.67D-07. 2 vectors produced by pass 7 Test12= 9.24D-15 2.22D-09 XBig12= 1.81D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 267 with 45 vectors. Isotropic polarizability for W= 0.000000 89.63 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') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18950 -10.18451 -10.18441 -10.18324 -10.18297 Alpha occ. eigenvalues -- -10.18204 -10.18202 -10.18144 -10.17364 -0.84885 Alpha occ. eigenvalues -- -0.79009 -0.74023 -0.73687 -0.67235 -0.59834 Alpha occ. eigenvalues -- -0.59671 -0.56908 -0.50506 -0.46687 -0.45329 Alpha occ. eigenvalues -- -0.43285 -0.42207 -0.41291 -0.40659 -0.37436 Alpha occ. eigenvalues -- -0.37146 -0.35320 -0.33742 -0.33463 -0.32452 Alpha occ. eigenvalues -- -0.32238 -0.24343 -0.23506 Alpha virt. eigenvalues -- 0.00545 0.00592 0.09163 0.10390 0.12748 Alpha virt. eigenvalues -- 0.13664 0.14910 0.15642 0.16660 0.17305 Alpha virt. eigenvalues -- 0.17861 0.18437 0.19133 0.19704 0.20352 Alpha virt. eigenvalues -- 0.24602 0.25711 0.26214 0.31151 0.33046 Alpha virt. eigenvalues -- 0.34497 0.34841 0.46713 0.50346 0.51690 Alpha virt. eigenvalues -- 0.53463 0.54108 0.54746 0.56343 0.56833 Alpha virt. eigenvalues -- 0.58145 0.60162 0.60572 0.61368 0.61759 Alpha virt. eigenvalues -- 0.62804 0.62982 0.66093 0.66288 0.68322 Alpha virt. eigenvalues -- 0.70364 0.72858 0.76237 0.81880 0.82708 Alpha virt. eigenvalues -- 0.83961 0.84442 0.85262 0.85915 0.86933 Alpha virt. eigenvalues -- 0.88788 0.90084 0.91970 0.92228 0.93988 Alpha virt. eigenvalues -- 0.94910 0.95479 0.97698 0.99048 1.00863 Alpha virt. eigenvalues -- 1.07163 1.08271 1.12860 1.16562 1.17761 Alpha virt. eigenvalues -- 1.21042 1.26651 1.34660 1.40223 1.41564 Alpha virt. eigenvalues -- 1.44414 1.44542 1.49040 1.49101 1.49868 Alpha virt. eigenvalues -- 1.52092 1.58286 1.65600 1.67494 1.80841 Alpha virt. eigenvalues -- 1.80980 1.82022 1.87756 1.91456 1.91748 Alpha virt. eigenvalues -- 1.92614 1.95712 1.97218 1.98205 2.03535 Alpha virt. eigenvalues -- 2.05333 2.08185 2.11344 2.14517 2.15526 Alpha virt. eigenvalues -- 2.18071 2.22821 2.26162 2.30695 2.31483 Alpha virt. eigenvalues -- 2.31595 2.34427 2.38155 2.41897 2.47133 Alpha virt. eigenvalues -- 2.54263 2.58081 2.62664 2.66749 2.70725 Alpha virt. eigenvalues -- 2.73095 2.75012 2.76302 2.77353 2.91945 Alpha virt. eigenvalues -- 3.05582 3.41487 4.09531 4.12126 4.12948 Alpha virt. eigenvalues -- 4.17751 4.30769 4.33583 4.40408 4.51525 Alpha virt. eigenvalues -- 4.70890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142983 0.370747 -0.042155 0.004049 -0.004328 -0.004328 2 C 0.370747 4.985836 0.357262 -0.026429 -0.035206 -0.035206 3 C -0.042155 0.357262 5.075496 0.372394 0.377539 0.377539 4 H 0.004049 -0.026429 0.372394 0.573002 -0.031059 -0.031059 5 H -0.004328 -0.035206 0.377539 -0.031059 0.578234 -0.032783 6 H -0.004328 -0.035206 0.377539 -0.031059 -0.032783 0.578234 7 H -0.041168 0.375955 -0.036910 -0.002744 0.005119 -0.004274 8 H -0.041168 0.375955 -0.036910 -0.002744 -0.004274 0.005119 9 C 0.360214 -0.040177 0.003894 -0.000115 0.000064 0.000064 10 C -0.056773 -0.003715 0.000061 -0.000001 0.000001 0.000000 11 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 12 C 0.000393 0.000023 0.000000 0.000000 0.000000 0.000000 13 C 0.006563 -0.000070 0.000002 0.000000 0.000000 0.000000 14 C -0.056773 -0.003715 0.000061 -0.000001 0.000000 0.000001 15 H -0.009590 0.000367 -0.000060 0.000001 0.000001 0.000003 16 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.009590 0.000367 -0.000060 0.000001 0.000003 0.000001 20 H 0.358223 -0.039863 -0.003398 -0.000037 0.005004 -0.000392 21 H 0.358223 -0.039863 -0.003398 -0.000037 -0.000392 0.005004 7 8 9 10 11 12 1 C -0.041168 -0.041168 0.360214 -0.056773 0.006563 0.000393 2 C 0.375955 0.375955 -0.040177 -0.003715 -0.000070 0.000023 3 C -0.036910 -0.036910 0.003894 0.000061 0.000002 0.000000 4 H -0.002744 -0.002744 -0.000115 -0.000001 0.000000 0.000000 5 H 0.005119 -0.004274 0.000064 0.000001 0.000000 0.000000 6 H -0.004274 0.005119 0.000064 0.000000 0.000000 0.000000 7 H 0.600668 -0.038056 -0.001766 -0.000124 -0.000004 -0.000006 8 H -0.038056 0.600668 -0.001766 0.003890 -0.000127 -0.000006 9 C -0.001766 -0.001766 4.626443 0.547657 -0.018941 -0.034377 10 C -0.000124 0.003890 0.547657 4.964529 0.522509 -0.035678 11 C -0.000004 -0.000127 -0.018941 0.522509 4.870550 0.550726 12 C -0.000006 -0.000006 -0.034377 -0.035678 0.550726 4.855026 13 C -0.000127 -0.000004 -0.018941 -0.047034 -0.026740 0.550726 14 C 0.003890 -0.000124 0.547657 -0.039124 -0.047034 -0.035678 15 H 0.000667 0.000032 -0.046168 0.006293 0.000373 0.004886 16 H 0.000003 0.000000 0.003683 0.000864 0.004590 -0.043569 17 H 0.000000 0.000000 0.000744 0.004638 -0.043208 0.358239 18 H 0.000000 0.000003 0.003683 -0.039672 0.355791 -0.043569 19 H 0.000032 0.000667 -0.046168 0.354150 -0.046994 0.004886 20 H 0.006007 -0.005198 -0.029586 -0.005574 0.000115 0.000011 21 H -0.005198 0.006007 -0.029586 0.004077 -0.000215 0.000011 13 14 15 16 17 18 1 C 0.006563 -0.056773 -0.009590 -0.000179 0.000007 -0.000179 2 C -0.000070 -0.003715 0.000367 0.000000 0.000000 0.000000 3 C 0.000002 0.000061 -0.000060 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000001 0.000003 0.000000 0.000000 0.000000 7 H -0.000127 0.003890 0.000667 0.000003 0.000000 0.000000 8 H -0.000004 -0.000124 0.000032 0.000000 0.000000 0.000003 9 C -0.018941 0.547657 -0.046168 0.003683 0.000744 0.003683 10 C -0.047034 -0.039124 0.006293 0.000864 0.004638 -0.039672 11 C -0.026740 -0.047034 0.000373 0.004590 -0.043208 0.355791 12 C 0.550726 -0.035678 0.004886 -0.043569 0.358239 -0.043569 13 C 4.870550 0.522509 -0.046994 0.355791 -0.043208 0.004590 14 C 0.522509 4.964529 0.354150 -0.039672 0.004638 0.000864 15 H -0.046994 0.354150 0.616149 -0.005707 -0.000185 0.000018 16 H 0.355791 -0.039672 -0.005707 0.603405 -0.005580 -0.000193 17 H -0.043208 0.004638 -0.000185 -0.005580 0.603535 -0.005580 18 H 0.004590 0.000864 0.000018 -0.000193 -0.005580 0.603405 19 H 0.000373 0.006293 -0.000184 0.000018 -0.000185 -0.005707 20 H -0.000215 0.004077 0.000060 0.000003 0.000000 -0.000006 21 H 0.000115 -0.005574 0.005461 -0.000006 0.000000 0.000003 19 20 21 1 C -0.009590 0.358223 0.358223 2 C 0.000367 -0.039863 -0.039863 3 C -0.000060 -0.003398 -0.003398 4 H 0.000001 -0.000037 -0.000037 5 H 0.000003 0.005004 -0.000392 6 H 0.000001 -0.000392 0.005004 7 H 0.000032 0.006007 -0.005198 8 H 0.000667 -0.005198 0.006007 9 C -0.046168 -0.029586 -0.029586 10 C 0.354150 -0.005574 0.004077 11 C -0.046994 0.000115 -0.000215 12 C 0.004886 0.000011 0.000011 13 C 0.000373 -0.000215 0.000115 14 C 0.006293 0.004077 -0.005574 15 H -0.000184 0.000060 0.005461 16 H 0.000018 0.000003 -0.000006 17 H -0.000185 0.000000 0.000000 18 H -0.005707 -0.000006 0.000003 19 H 0.616149 0.005461 0.000060 20 H 0.005461 0.604345 -0.037271 21 H 0.000060 -0.037271 0.604345 Mulliken charges: 1 1 C -0.341733 2 C -0.242199 3 C -0.441360 4 H 0.144779 5 H 0.142078 6 H 0.142078 7 H 0.138037 8 H 0.138037 9 C 0.173490 10 C -0.180975 11 C -0.127887 12 C -0.132043 13 C -0.127887 14 C -0.180975 15 H 0.120426 16 H 0.126549 17 H 0.126144 18 H 0.126549 19 H 0.120426 20 H 0.138233 21 H 0.138233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065268 2 C 0.033874 3 C -0.012425 9 C 0.173490 10 C -0.060549 11 C -0.001337 12 C -0.005899 13 C -0.001337 14 C -0.060549 APT charges: 1 1 C 0.114944 2 C 0.124118 3 C 0.091269 4 H -0.048258 5 H -0.031078 6 H -0.031078 7 H -0.046558 8 H -0.046558 9 C 0.071070 10 C -0.060985 11 C 0.009295 12 C -0.045233 13 C 0.009295 14 C -0.060985 15 H 0.012211 16 H 0.007173 17 H 0.011297 18 H 0.007173 19 H 0.012211 20 H -0.049660 21 H -0.049660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015624 2 C 0.031001 3 C -0.019145 9 C 0.071070 10 C -0.048774 11 C 0.016468 12 C -0.033936 13 C 0.016468 14 C -0.048774 Electronic spatial extent (au): = 1576.0895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1080 Y= 0.2868 Z= 0.0000 Tot= 0.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0783 YY= -51.9458 ZZ= -51.2670 XY= -0.0996 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3146 YY= 1.8179 ZZ= 2.4967 XY= -0.0996 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3760 YYY= -15.9485 ZZZ= 0.0000 XYY= 1.2385 XXY= 6.5969 XXZ= 0.0000 XZZ= 1.4174 YZZ= -3.3892 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.7961 YYYY= -1575.2416 ZZZZ= -312.7859 XXXY= 186.7448 XXXZ= 0.0000 YYYX= 180.5302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -317.1901 XXZZ= -97.4304 YYZZ= -307.7884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 60.8790 N-N= 4.099898283725D+02 E-N=-1.629641376762D+03 KE= 3.466773695952D+02 Symmetry A' KE= 2.607523418284D+02 Symmetry A" KE= 8.592502776678D+01 Exact polarizability: 52.179 -6.895 121.686 0.000 0.000 95.022 Approx polarizability: 73.806 -2.191 168.700 0.000 0.000 160.122 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 --- -5.8117 -0.0006 -0.0002 0.0002 8.2145 8.8844 Low frequencies --- 37.8195 87.6993 103.9018 Diagonal vibrational polarizability: 4.2348439 0.8919513 1.0496513 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 37.0873 87.6929 103.8959 Red. masses -- 2.4546 1.9486 3.6269 Frc consts -- 0.0020 0.0088 0.0231 IR Inten -- 0.0157 0.0086 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.00 0.07 -0.15 -0.04 0.00 2 6 0.00 0.00 0.14 0.00 0.00 0.17 -0.07 0.14 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.20 0.18 0.15 0.00 4 1 0.00 0.00 0.33 0.00 0.00 -0.07 0.25 0.33 0.00 5 1 0.20 0.02 -0.01 0.19 0.22 -0.41 0.25 0.06 0.00 6 1 -0.20 -0.02 -0.01 -0.19 -0.22 -0.41 0.25 0.06 0.00 7 1 -0.19 -0.02 0.27 -0.14 -0.20 0.34 -0.13 0.22 0.00 8 1 0.19 0.02 0.27 0.14 0.20 0.34 -0.13 0.22 0.00 9 6 0.00 0.00 -0.09 0.00 0.00 0.05 -0.19 -0.04 0.00 10 6 -0.10 0.06 -0.05 -0.01 -0.04 0.02 -0.11 -0.05 0.00 11 6 -0.11 0.06 0.01 -0.01 -0.04 -0.03 0.09 -0.05 0.00 12 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.22 -0.05 0.00 13 6 0.11 -0.06 0.01 0.01 0.04 -0.03 0.09 -0.05 0.00 14 6 0.10 -0.06 -0.05 0.01 0.04 0.02 -0.11 -0.05 0.00 15 1 0.18 -0.10 -0.08 0.01 0.07 0.04 -0.17 -0.05 0.00 16 1 0.19 -0.11 0.04 0.01 0.07 -0.05 0.17 -0.05 0.00 17 1 0.00 0.00 0.10 0.00 0.00 -0.09 0.40 -0.05 0.00 18 1 -0.19 0.11 0.04 -0.01 -0.07 -0.05 0.17 -0.05 0.00 19 1 -0.18 0.10 -0.08 -0.01 -0.07 0.04 -0.17 -0.05 0.00 20 1 0.19 0.04 -0.29 0.07 0.01 0.02 -0.11 -0.08 0.00 21 1 -0.19 -0.04 -0.29 -0.07 -0.01 0.02 -0.11 -0.08 0.00 4 5 6 A" A' A' Frequencies -- 242.8611 279.8179 310.0695 Red. masses -- 1.0986 3.1309 3.5064 Frc consts -- 0.0382 0.1444 0.1986 IR Inten -- 0.0111 0.5401 0.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.20 0.01 0.00 0.02 0.05 0.00 2 6 0.00 0.00 -0.08 0.21 0.00 0.00 0.04 0.21 0.00 3 6 0.00 0.00 0.02 -0.11 -0.01 0.00 -0.19 0.25 0.00 4 1 0.00 0.00 0.60 -0.22 -0.29 0.00 -0.28 -0.01 0.00 5 1 0.48 -0.06 -0.23 -0.23 0.13 0.00 -0.30 0.37 0.00 6 1 -0.48 0.06 -0.23 -0.23 0.13 0.00 -0.30 0.37 0.00 7 1 0.05 0.05 -0.13 0.25 -0.07 0.01 0.03 0.21 0.01 8 1 -0.05 -0.05 -0.13 0.25 -0.07 -0.01 0.03 0.21 -0.01 9 6 0.00 0.00 0.02 -0.06 0.00 0.00 0.02 -0.03 0.00 10 6 0.00 -0.01 0.01 -0.18 0.00 0.00 0.09 -0.09 -0.02 11 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.11 -0.02 12 6 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 -0.13 0.00 13 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 -0.11 0.02 14 6 0.00 0.01 0.01 -0.18 0.00 0.00 0.09 -0.09 0.02 15 1 0.00 0.02 0.02 -0.25 0.00 0.00 0.14 -0.13 0.00 16 1 0.00 0.02 0.00 -0.02 0.00 0.00 0.03 -0.08 0.00 17 1 0.00 0.00 -0.01 0.39 0.01 0.00 -0.18 -0.13 0.00 18 1 0.00 -0.02 0.00 -0.02 0.00 0.00 0.03 -0.08 0.00 19 1 0.00 -0.02 0.02 -0.25 0.00 0.00 0.14 -0.13 0.00 20 1 -0.08 -0.01 0.07 0.25 -0.06 0.01 0.06 0.00 0.00 21 1 0.08 0.01 0.07 0.25 -0.06 -0.01 0.06 0.00 0.00 7 8 9 A" A" A' Frequencies -- 343.9656 416.6398 509.3534 Red. masses -- 2.3163 2.9946 3.2794 Frc consts -- 0.1615 0.3063 0.5013 IR Inten -- 0.0475 0.0007 5.2764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 -0.01 -0.01 0.12 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.00 -0.11 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.17 0.00 5 1 0.03 0.06 -0.06 0.00 0.00 0.00 0.07 -0.05 0.00 6 1 -0.03 -0.06 -0.06 0.00 0.00 0.00 0.07 -0.05 0.00 7 1 0.08 -0.02 0.02 0.00 0.00 0.00 -0.10 0.01 -0.01 8 1 -0.08 0.02 0.02 0.00 0.00 0.00 -0.10 0.01 0.01 9 6 0.00 0.00 -0.15 0.00 0.00 0.01 0.29 0.07 0.00 10 6 0.01 0.06 -0.12 0.21 0.00 0.01 0.00 -0.03 -0.04 11 6 -0.01 0.08 0.01 -0.21 0.00 0.00 -0.13 -0.05 -0.04 12 6 0.00 0.00 0.06 0.00 0.00 0.00 0.19 -0.11 0.00 13 6 0.01 -0.08 0.01 0.21 0.00 0.00 -0.13 -0.05 0.04 14 6 -0.01 -0.06 -0.12 -0.21 0.00 0.01 0.00 -0.03 0.04 15 1 -0.01 -0.15 -0.17 -0.45 0.01 0.01 -0.27 -0.09 0.00 16 1 0.02 -0.16 0.06 0.45 0.01 0.00 -0.42 0.01 0.01 17 1 0.00 0.00 0.13 0.00 0.00 -0.01 0.28 -0.11 0.00 18 1 -0.02 0.16 0.06 -0.45 -0.01 0.00 -0.42 0.01 -0.01 19 1 0.01 0.15 -0.17 0.45 -0.01 0.01 -0.27 -0.09 0.00 20 1 -0.22 -0.29 0.46 0.01 0.00 -0.01 -0.09 0.23 0.00 21 1 0.22 0.29 0.46 -0.01 0.00 -0.01 -0.09 0.23 0.00 10 11 12 A' A" A' Frequencies -- 598.2984 636.8807 715.6361 Red. masses -- 4.4016 6.3358 1.8743 Frc consts -- 0.9283 1.5141 0.5656 IR Inten -- 3.4467 0.0163 22.6628 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 1 0.11 -0.18 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 6 1 0.11 -0.18 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 7 1 0.08 -0.13 -0.01 0.03 0.00 -0.01 -0.01 0.01 0.00 8 1 0.08 -0.13 0.01 -0.03 0.00 -0.01 -0.01 0.01 0.00 9 6 -0.12 0.21 0.00 0.00 0.00 0.14 0.12 -0.02 0.00 10 6 -0.07 0.00 -0.13 0.00 0.24 0.20 -0.08 -0.01 0.01 11 6 0.09 -0.04 -0.13 0.00 0.26 -0.24 0.15 0.00 0.02 12 6 -0.12 -0.23 0.00 0.00 0.00 -0.14 -0.08 0.02 0.00 13 6 0.09 -0.04 0.13 0.00 -0.26 -0.24 0.15 0.00 -0.02 14 6 -0.07 0.00 0.13 0.00 -0.24 0.20 -0.08 -0.01 -0.01 15 1 0.11 -0.17 0.03 0.00 -0.10 0.28 -0.51 0.01 -0.01 16 1 0.33 0.13 0.04 0.00 -0.12 -0.32 -0.18 -0.02 -0.01 17 1 -0.10 -0.23 0.00 0.00 0.00 0.29 -0.57 0.02 0.00 18 1 0.33 0.13 -0.04 0.00 0.12 -0.32 -0.18 -0.02 0.01 19 1 0.11 -0.17 -0.03 0.00 0.10 0.28 -0.51 0.01 0.01 20 1 0.02 0.27 0.01 -0.05 -0.01 0.08 0.00 0.02 -0.01 21 1 0.02 0.27 -0.01 0.05 0.01 0.08 0.00 0.02 0.01 13 14 15 A" A' A' Frequencies -- 751.7290 763.9013 826.6305 Red. masses -- 1.0963 1.9069 3.3829 Frc consts -- 0.3650 0.6556 1.3620 IR Inten -- 1.3005 27.4123 0.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 -0.03 0.00 0.08 0.26 0.00 2 6 0.00 0.00 0.07 0.06 0.01 0.00 -0.04 0.01 0.00 3 6 0.00 0.00 0.01 0.01 -0.03 0.00 -0.03 -0.04 0.00 4 1 0.00 0.00 -0.09 -0.03 -0.15 0.00 0.08 0.25 0.00 5 1 0.04 0.24 -0.12 -0.03 0.02 0.00 0.12 -0.18 -0.02 6 1 -0.04 -0.24 -0.12 -0.03 0.02 0.00 0.12 -0.18 0.02 7 1 0.39 0.24 -0.28 0.05 0.01 0.00 0.07 -0.11 -0.01 8 1 -0.39 -0.24 -0.28 0.05 0.01 0.00 0.07 -0.11 0.01 9 6 0.00 0.00 0.00 -0.17 0.03 0.00 -0.14 0.00 0.00 10 6 0.00 0.00 -0.01 0.09 0.02 -0.05 0.02 -0.05 0.12 11 6 0.00 0.01 0.00 0.00 0.03 -0.05 0.00 -0.10 0.15 12 6 0.00 0.00 0.00 0.12 -0.05 0.00 0.07 0.10 0.00 13 6 0.00 -0.01 0.00 0.00 0.03 0.05 0.00 -0.10 -0.15 14 6 0.00 0.00 -0.01 0.09 0.02 0.05 0.02 -0.05 -0.12 15 1 0.01 -0.01 -0.02 -0.13 -0.01 0.03 0.12 -0.01 -0.10 16 1 0.01 -0.02 0.00 -0.53 0.09 0.01 -0.23 -0.28 -0.06 17 1 0.00 0.00 0.01 -0.50 -0.05 0.00 -0.34 0.10 0.00 18 1 -0.01 0.02 0.00 -0.53 0.09 -0.01 -0.23 -0.28 0.06 19 1 -0.01 0.01 -0.02 -0.13 -0.01 -0.03 0.12 -0.01 0.10 20 1 0.31 0.07 -0.17 0.00 -0.10 0.00 0.06 0.26 0.01 21 1 -0.31 -0.07 -0.17 0.00 -0.10 0.00 0.06 0.26 -0.01 16 17 18 A" A" A' Frequencies -- 859.4959 884.8721 900.7835 Red. masses -- 1.2481 1.2337 1.9330 Frc consts -- 0.5432 0.5691 0.9241 IR Inten -- 0.0257 0.7354 1.4340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.12 0.16 -0.08 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.12 -0.06 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.08 0.11 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.20 0.10 0.61 0.00 5 1 0.00 -0.05 0.02 -0.01 -0.40 0.14 0.15 -0.10 -0.03 6 1 0.00 0.05 0.02 0.01 0.40 0.14 0.15 -0.10 0.03 7 1 0.01 -0.05 0.01 0.13 -0.32 0.04 -0.04 -0.17 0.00 8 1 -0.01 0.05 0.01 -0.13 0.32 0.04 -0.04 -0.17 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 10 6 0.08 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.01 -0.02 11 6 0.07 0.00 0.00 -0.01 0.01 -0.01 0.01 0.03 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 13 6 -0.07 0.00 0.00 0.01 -0.01 -0.01 0.01 0.03 0.04 14 6 -0.08 0.00 0.00 0.01 0.00 -0.03 -0.05 0.01 0.02 15 1 0.50 0.00 0.00 -0.05 -0.01 -0.04 0.28 0.01 0.03 16 1 0.48 0.00 0.00 -0.07 -0.04 0.01 -0.06 0.07 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.35 -0.01 0.00 18 1 -0.48 0.00 0.00 0.07 0.04 0.01 -0.06 0.07 -0.02 19 1 -0.50 0.00 0.00 0.05 0.01 -0.04 0.28 0.01 -0.03 20 1 0.04 0.02 -0.02 0.33 0.17 -0.16 0.18 -0.14 0.01 21 1 -0.04 -0.02 -0.02 -0.33 -0.17 -0.16 0.18 -0.14 -0.01 19 20 21 A' A" A' Frequencies -- 928.0292 963.8615 992.5753 Red. masses -- 1.4569 1.3482 1.2419 Frc consts -- 0.7393 0.7380 0.7209 IR Inten -- 0.2450 0.0096 0.0561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.06 -0.32 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 -0.09 0.09 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 6 1 -0.09 0.09 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 7 1 -0.03 0.10 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 -0.03 0.10 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.09 0.00 0.01 0.09 0.00 0.00 -0.04 0.00 0.00 11 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 12 6 0.09 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 13 6 0.00 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 14 6 -0.09 0.00 -0.01 -0.09 0.00 0.00 -0.04 0.00 0.00 15 1 0.49 0.00 0.00 0.48 0.00 0.00 0.29 0.00 0.00 16 1 0.02 -0.01 0.00 -0.50 0.00 0.00 -0.51 0.00 0.00 17 1 -0.54 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 18 1 0.02 -0.01 0.00 0.50 0.00 0.00 -0.51 0.00 0.00 19 1 0.49 0.00 0.00 -0.48 0.00 0.00 0.29 0.00 0.00 20 1 -0.11 0.07 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 21 1 -0.11 0.07 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 22 23 24 A' A' A' Frequencies -- 1018.3714 1048.1401 1059.9130 Red. masses -- 6.2584 2.8631 2.1992 Frc consts -- 3.8240 1.8532 1.4557 IR Inten -- 0.1993 0.1499 2.5845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.12 -0.03 0.00 0.03 -0.04 0.00 2 6 -0.01 0.02 0.00 -0.11 0.28 0.00 -0.03 0.05 0.00 3 6 0.00 -0.02 0.00 -0.04 -0.23 0.00 -0.01 -0.04 0.00 4 1 0.00 -0.01 0.00 0.01 -0.11 0.00 0.00 -0.01 0.00 5 1 0.00 -0.02 0.00 0.04 -0.34 0.00 0.01 -0.06 0.00 6 1 0.00 -0.02 0.00 0.04 -0.34 0.00 0.01 -0.06 0.00 7 1 0.00 0.02 0.00 -0.19 0.41 0.00 -0.05 0.08 0.00 8 1 0.00 0.02 0.00 -0.19 0.41 0.00 -0.05 0.08 0.00 9 6 0.01 0.03 0.00 0.01 -0.04 0.00 0.01 0.02 0.00 10 6 0.00 -0.19 -0.36 0.00 -0.01 0.02 0.00 0.06 -0.06 11 6 0.00 -0.03 0.07 0.00 0.02 -0.06 0.00 -0.02 0.18 12 6 0.00 0.38 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 13 6 0.00 -0.03 -0.07 0.00 0.02 0.06 0.00 -0.02 -0.18 14 6 0.00 -0.19 0.36 0.00 -0.01 -0.02 0.00 0.06 0.06 15 1 0.02 -0.14 0.40 0.00 -0.07 -0.05 0.00 0.35 0.22 16 1 -0.01 0.02 -0.08 0.01 -0.04 0.10 0.00 0.31 -0.38 17 1 0.00 0.39 0.00 -0.01 0.03 0.00 0.00 -0.17 0.00 18 1 -0.01 0.02 0.08 0.01 -0.04 -0.10 0.00 0.31 0.38 19 1 0.02 -0.14 -0.40 0.00 -0.07 0.05 0.00 0.35 -0.22 20 1 0.02 -0.03 0.01 0.22 -0.14 -0.01 0.06 -0.08 0.00 21 1 0.02 -0.03 -0.01 0.22 -0.14 0.01 0.06 -0.08 0.00 25 26 27 A" A' A" Frequencies -- 1079.2356 1119.5762 1135.0942 Red. masses -- 1.5235 2.0606 1.3863 Frc consts -- 1.0455 1.5218 1.0524 IR Inten -- 0.8239 7.2820 3.3926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.17 0.00 0.00 0.00 0.00 -0.09 2 6 0.00 0.00 0.06 -0.18 -0.10 0.00 0.00 0.00 0.06 3 6 0.00 0.00 -0.05 0.13 0.04 0.00 0.00 0.00 -0.04 4 1 0.00 0.00 0.10 -0.08 -0.52 0.00 0.00 0.00 0.08 5 1 -0.02 -0.20 0.06 -0.23 0.34 0.06 -0.02 -0.16 0.04 6 1 0.02 0.20 0.06 -0.23 0.34 -0.06 0.02 0.16 0.04 7 1 0.24 -0.08 -0.05 -0.32 0.13 -0.02 0.18 -0.01 -0.05 8 1 -0.24 0.08 -0.05 -0.32 0.13 0.02 -0.18 0.01 -0.05 9 6 0.00 0.00 -0.08 -0.06 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.06 0.07 0.02 0.00 0.00 0.00 -0.08 0.00 11 6 0.00 -0.04 0.05 0.00 -0.01 0.00 0.00 0.04 -0.03 12 6 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 0.00 0.05 13 6 0.00 0.04 0.05 0.00 -0.01 0.00 0.00 -0.04 -0.03 14 6 0.00 -0.06 0.07 0.02 0.00 0.00 0.00 0.08 0.00 15 1 0.00 -0.22 -0.02 -0.07 -0.02 -0.02 0.00 0.40 0.18 16 1 0.00 0.22 -0.05 0.00 -0.02 0.00 0.00 -0.16 0.04 17 1 0.00 0.00 -0.37 0.00 0.01 0.00 0.00 0.00 0.39 18 1 0.00 -0.22 -0.05 0.00 -0.02 0.00 0.00 0.16 0.04 19 1 0.00 0.22 -0.02 -0.07 -0.02 0.02 0.00 -0.40 0.18 20 1 0.09 -0.43 0.06 0.07 0.10 0.02 0.01 -0.35 0.06 21 1 -0.09 0.43 0.06 0.07 0.10 -0.02 -0.01 0.35 0.06 28 29 30 A" A' A' Frequencies -- 1191.9462 1213.7629 1232.8496 Red. masses -- 1.0985 1.1459 2.5534 Frc consts -- 0.9195 0.9946 2.2866 IR Inten -- 0.0556 0.1041 1.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.12 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 9 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.32 0.00 10 6 0.00 0.00 -0.01 0.00 0.05 -0.03 0.00 0.04 0.01 11 6 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 -0.07 0.07 12 6 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 -0.07 -0.07 14 6 0.00 0.00 -0.01 0.00 0.05 0.03 0.00 0.04 -0.01 15 1 0.00 -0.14 -0.08 0.00 0.42 0.24 0.01 -0.34 -0.25 16 1 0.00 0.42 -0.24 0.00 -0.44 0.25 0.00 -0.26 0.03 17 1 0.00 0.00 0.68 0.00 -0.01 0.00 0.00 0.02 0.00 18 1 0.00 -0.42 -0.24 0.00 -0.44 -0.25 0.00 -0.26 -0.03 19 1 0.00 0.14 -0.08 0.00 0.42 -0.24 0.01 -0.34 0.25 20 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.15 -0.40 0.01 21 1 0.00 0.01 0.00 0.02 -0.02 0.01 0.15 -0.40 -0.01 31 32 33 A" A' A" Frequencies -- 1263.4930 1327.5692 1334.2839 Red. masses -- 1.4532 1.4206 1.2064 Frc consts -- 1.3669 1.4752 1.2654 IR Inten -- 0.2769 3.7465 0.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.07 -0.11 0.00 0.00 0.00 0.08 2 6 0.00 0.00 0.14 0.09 -0.05 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.11 -0.07 -0.01 0.00 0.00 0.00 -0.06 4 1 0.00 0.00 0.20 0.03 0.24 0.00 0.00 0.00 0.06 5 1 -0.07 -0.31 0.08 0.09 -0.04 -0.07 -0.03 -0.15 0.03 6 1 0.07 0.31 0.08 0.09 -0.04 0.07 0.03 0.15 0.03 7 1 0.10 0.34 -0.07 -0.21 0.36 0.00 -0.38 0.47 0.01 8 1 -0.10 -0.34 -0.07 -0.21 0.36 0.00 0.38 -0.47 0.01 9 6 0.00 0.00 0.06 -0.03 0.05 0.00 0.00 0.00 -0.07 10 6 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 11 6 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.03 0.02 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 13 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 14 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.01 0.02 15 1 0.01 -0.11 -0.08 -0.02 -0.05 -0.03 0.00 0.11 0.07 16 1 0.00 -0.06 0.03 0.00 -0.05 0.01 0.00 0.09 -0.05 17 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 18 1 0.00 0.06 0.03 0.00 -0.05 -0.01 0.00 -0.09 -0.05 19 1 -0.01 0.11 -0.08 -0.02 -0.05 0.03 0.00 -0.11 0.07 20 1 -0.33 0.31 0.03 -0.34 0.38 0.04 0.25 -0.10 -0.03 21 1 0.33 -0.31 0.03 -0.34 0.38 -0.04 -0.25 0.10 -0.03 34 35 36 A" A" A' Frequencies -- 1361.6026 1372.0484 1400.5583 Red. masses -- 4.0145 1.2439 1.4887 Frc consts -- 4.3851 1.3797 1.7205 IR Inten -- 0.0816 0.5552 1.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.12 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.08 0.14 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.02 -0.15 0.00 5 1 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.06 -0.04 0.07 6 1 -0.01 0.02 -0.01 -0.01 0.02 0.00 -0.06 -0.04 -0.07 7 1 -0.14 0.10 0.01 -0.11 0.09 0.01 0.32 -0.41 0.00 8 1 0.14 -0.10 0.01 0.11 -0.09 0.01 0.32 -0.41 0.00 9 6 0.00 0.00 0.20 0.00 0.00 0.10 -0.01 0.02 0.00 10 6 0.00 0.20 -0.10 0.00 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.17 -0.10 0.00 -0.03 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.17 -0.10 0.00 0.03 -0.03 0.00 0.00 0.00 14 6 0.00 -0.20 -0.10 0.00 0.05 0.02 0.00 0.00 0.00 15 1 0.00 0.27 0.17 0.00 -0.41 -0.24 -0.02 -0.01 -0.01 16 1 0.00 -0.08 0.05 0.00 -0.32 0.16 0.00 -0.02 0.00 17 1 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 0.00 18 1 0.00 0.08 0.05 0.00 0.32 0.16 0.00 -0.02 0.00 19 1 0.00 -0.27 0.17 0.00 0.41 -0.24 -0.02 -0.01 0.01 20 1 0.23 -0.34 0.01 0.15 -0.24 0.01 -0.31 0.30 0.04 21 1 -0.23 0.34 0.01 -0.15 0.24 0.01 -0.31 0.30 -0.04 37 38 39 A' A" A' Frequencies -- 1438.5823 1501.6312 1514.2813 Red. masses -- 1.2441 2.1858 1.0839 Frc consts -- 1.5169 2.9039 1.4644 IR Inten -- 0.6203 5.4562 0.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.05 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 3 6 -0.01 0.14 0.00 0.00 0.00 0.01 0.01 0.01 0.00 4 1 -0.23 -0.52 0.00 0.00 0.00 -0.07 0.01 0.04 0.00 5 1 0.16 -0.51 0.18 0.04 -0.03 -0.01 -0.07 -0.05 0.07 6 1 0.16 -0.51 -0.18 -0.04 0.03 -0.01 -0.07 -0.05 -0.07 7 1 -0.06 0.05 0.01 -0.01 0.01 0.00 0.29 0.23 -0.29 8 1 -0.06 0.05 -0.01 0.01 -0.01 0.00 0.29 0.23 0.29 9 6 0.00 0.00 0.00 0.00 0.00 0.16 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 -0.09 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.14 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.14 -0.01 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.14 -0.21 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.28 -0.27 0.00 -0.02 0.01 17 1 0.00 0.00 0.00 0.00 0.00 -0.62 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 -0.28 -0.27 0.00 -0.02 -0.01 19 1 0.00 0.00 0.00 0.00 0.14 -0.21 0.00 0.00 0.00 20 1 0.02 0.02 -0.01 0.06 -0.18 0.02 -0.30 -0.27 0.32 21 1 0.02 0.02 0.01 -0.06 0.18 0.02 -0.30 -0.27 -0.32 40 41 42 A' A" A' Frequencies -- 1524.2631 1528.2515 1540.1563 Red. masses -- 1.0633 1.0434 1.0843 Frc consts -- 1.4555 1.4358 1.5154 IR Inten -- 0.0726 5.5676 4.1621 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.03 0.00 2 6 0.01 0.03 0.00 0.00 0.00 -0.02 0.06 0.02 0.00 3 6 -0.04 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 0.00 4 1 -0.11 -0.25 0.00 0.00 0.00 0.71 0.11 0.24 0.00 5 1 0.35 0.14 -0.28 -0.39 0.30 0.05 -0.33 -0.14 0.27 6 1 0.35 0.14 0.28 0.39 -0.30 0.05 -0.33 -0.14 -0.27 7 1 -0.18 -0.17 0.19 -0.01 -0.04 0.00 -0.29 -0.15 0.27 8 1 -0.18 -0.17 -0.19 0.01 0.04 0.00 -0.29 -0.15 -0.27 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 -0.22 -0.19 0.24 0.02 -0.03 0.00 -0.16 -0.14 0.18 21 1 -0.22 -0.19 -0.24 -0.02 0.03 0.00 -0.16 -0.14 -0.18 43 44 45 A' A" A' Frequencies -- 1547.2925 1643.9711 1665.8161 Red. masses -- 2.2238 5.4520 5.5900 Frc consts -- 3.1368 8.6815 9.1393 IR Inten -- 10.8134 0.9774 5.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 0.00 5 1 0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.02 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 9 6 0.00 -0.14 0.00 0.00 0.00 0.30 0.00 0.22 0.00 10 6 0.00 0.07 -0.10 0.00 0.10 -0.19 0.00 -0.30 0.09 11 6 0.00 0.11 0.11 0.00 0.07 0.21 0.00 0.27 0.07 12 6 0.00 -0.11 0.00 0.00 0.00 -0.36 0.00 -0.14 0.00 13 6 0.00 0.11 -0.11 0.00 -0.07 0.21 0.00 0.27 -0.07 14 6 0.00 0.07 0.10 0.00 -0.10 -0.19 0.00 -0.30 -0.09 15 1 0.00 -0.42 -0.16 0.00 0.29 0.03 0.00 0.31 0.27 16 1 0.00 -0.44 0.20 0.00 0.24 0.05 0.00 -0.24 0.23 17 1 0.00 -0.13 0.00 0.00 0.00 0.49 0.00 -0.15 0.00 18 1 0.00 -0.44 -0.20 0.00 -0.24 0.05 0.00 -0.24 -0.23 19 1 0.00 -0.42 0.16 0.00 -0.29 0.03 0.00 0.31 -0.27 20 1 0.02 0.05 -0.02 0.04 -0.16 0.02 0.01 -0.01 -0.02 21 1 0.02 0.05 0.02 -0.04 0.16 0.02 0.01 -0.01 0.02 46 47 48 A' A' A' Frequencies -- 3029.8888 3039.8911 3043.1626 Red. masses -- 1.0581 1.0485 1.0480 Frc consts -- 5.7231 5.7086 5.7183 IR Inten -- 7.1718 13.6470 75.6447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.01 0.01 0.00 0.02 0.02 0.00 2 6 0.02 0.02 0.00 0.04 0.03 0.00 0.03 0.02 0.00 3 6 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.03 0.00 4 1 0.10 -0.03 0.00 -0.29 0.10 0.00 0.38 -0.13 0.00 5 1 -0.04 -0.03 -0.07 0.21 0.16 0.38 -0.18 -0.14 -0.32 6 1 -0.04 -0.03 0.07 0.21 0.16 -0.38 -0.18 -0.14 0.32 7 1 -0.14 -0.10 -0.24 -0.22 -0.16 -0.38 -0.20 -0.14 -0.35 8 1 -0.14 -0.10 0.24 -0.22 -0.16 0.38 -0.20 -0.14 0.35 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.29 0.21 0.52 -0.06 -0.05 -0.11 -0.13 -0.09 -0.23 21 1 0.29 0.21 -0.52 -0.06 -0.05 0.11 -0.13 -0.09 0.23 49 50 51 A" A" A" Frequencies -- 3058.8441 3079.8539 3107.7730 Red. masses -- 1.1022 1.1051 1.1034 Frc consts -- 6.0759 6.1763 6.2787 IR Inten -- 0.8201 15.5611 62.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.02 2 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.04 3 6 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.08 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 5 1 -0.05 -0.04 -0.09 0.14 0.10 0.23 -0.30 -0.23 -0.51 6 1 0.05 0.04 -0.09 -0.14 -0.10 0.23 0.30 0.23 -0.51 7 1 0.23 0.17 0.38 -0.22 -0.15 -0.35 -0.14 -0.10 -0.22 8 1 -0.23 -0.17 0.38 0.22 0.15 -0.35 0.14 0.10 -0.22 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 20 1 -0.25 -0.18 -0.41 -0.23 -0.16 -0.37 -0.06 -0.04 -0.10 21 1 0.25 0.18 -0.41 0.23 0.16 -0.37 0.06 0.04 -0.10 52 53 54 A' A' A" Frequencies -- 3112.6190 3170.6473 3171.9130 Red. masses -- 1.1017 1.0858 1.0876 Frc consts -- 6.2886 6.4310 6.4469 IR Inten -- 40.3237 11.5540 7.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.81 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.15 0.13 0.29 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 0.13 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.03 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.04 0.03 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.03 0.05 11 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 0.05 15 1 0.00 0.00 0.00 0.00 -0.28 0.49 0.00 0.32 -0.56 16 1 0.00 0.00 0.00 0.00 -0.18 -0.33 0.00 0.13 0.24 17 1 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.18 0.33 0.00 -0.13 0.24 19 1 0.00 0.00 0.00 0.00 -0.28 -0.49 0.00 -0.32 -0.56 20 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 55 56 57 A' A" A' Frequencies -- 3185.4076 3194.2445 3207.1291 Red. masses -- 1.0894 1.0937 1.0978 Frc consts -- 6.5131 6.5748 6.6527 IR Inten -- 7.2455 45.6058 23.1611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.01 0.01 11 6 0.00 0.02 -0.03 0.00 -0.03 0.05 0.00 -0.02 0.04 12 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 13 6 0.00 0.02 0.03 0.00 0.03 0.05 0.00 -0.02 -0.04 14 6 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 15 1 0.00 0.19 -0.33 0.00 0.14 -0.24 0.00 -0.08 0.14 16 1 0.00 -0.18 -0.31 0.00 -0.32 -0.56 0.00 0.23 0.42 17 1 0.00 0.67 0.00 0.00 0.00 0.01 0.00 0.70 0.00 18 1 0.00 -0.18 0.31 0.00 0.32 -0.56 0.00 0.23 -0.42 19 1 0.00 0.19 0.33 0.00 -0.14 -0.24 0.00 -0.08 -0.14 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 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 Molecular mass: 120.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 413.334970 2130.966758 2381.207030 X -0.240826 0.000000 0.970568 Y 0.970568 0.000000 0.240826 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20955 0.04065 0.03637 Rotational constants (GHZ): 4.36629 0.84691 0.75791 Zero-point vibrational energy 488184.9 (Joules/Mol) 116.67899 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.36 126.17 149.48 349.42 402.60 (Kelvin) 446.12 494.89 599.45 732.85 860.82 916.33 1029.64 1081.57 1099.08 1189.34 1236.62 1273.13 1296.02 1335.23 1386.78 1428.09 1465.21 1508.04 1524.98 1552.78 1610.82 1633.15 1714.94 1746.33 1773.79 1817.88 1910.07 1919.73 1959.04 1974.07 2015.09 2069.80 2160.51 2178.71 2193.07 2198.81 2215.94 2226.21 2365.30 2396.73 4359.33 4373.72 4378.43 4400.99 4431.22 4471.39 4478.36 4561.85 4563.67 4583.09 4595.80 4614.34 Zero-point correction= 0.185940 (Hartree/Particle) Thermal correction to Energy= 0.194623 Thermal correction to Enthalpy= 0.195567 Thermal correction to Gibbs Free Energy= 0.151543 Sum of electronic and zero-point Energies= -350.008332 Sum of electronic and thermal Energies= -349.999649 Sum of electronic and thermal Enthalpies= -349.998705 Sum of electronic and thermal Free Energies= -350.042729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.128 32.699 92.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.130 Vibrational 120.350 26.737 23.263 Vibration 1 0.594 1.982 5.409 Vibration 2 0.601 1.958 3.711 Vibration 3 0.605 1.946 3.380 Vibration 4 0.659 1.775 1.782 Vibration 5 0.680 1.711 1.535 Vibration 6 0.699 1.655 1.362 Vibration 7 0.723 1.588 1.194 Vibration 8 0.780 1.434 0.903 Vibration 9 0.865 1.229 0.635 Vibration 10 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.197252D-69 -69.704978 -160.501643 Total V=0 0.662542D+16 15.821214 36.429691 Vib (Bot) 0.735531D-83 -83.133399 -191.421725 Vib (Bot) 1 0.558004D+01 0.746637 1.719196 Vib (Bot) 2 0.234553D+01 0.370242 0.852513 Vib (Bot) 3 0.197380D+01 0.295304 0.679963 Vib (Bot) 4 0.806321D+00 -0.093492 -0.215274 Vib (Bot) 5 0.687162D+00 -0.162941 -0.375185 Vib (Bot) 6 0.609816D+00 -0.214801 -0.494598 Vib (Bot) 7 0.538478D+00 -0.268832 -0.619009 Vib (Bot) 8 0.422522D+00 -0.374151 -0.861515 Vib (Bot) 9 0.319982D+00 -0.494875 -1.139491 Vib (Bot) 10 0.250011D+00 -0.602041 -1.386251 Vib (V=0) 0.247054D+03 2.392793 5.509608 Vib (V=0) 1 0.610240D+01 0.785500 1.808682 Vib (V=0) 2 0.289824D+01 0.462134 1.064102 Vib (V=0) 3 0.253615D+01 0.404175 0.930647 Vib (V=0) 4 0.144876D+01 0.160998 0.370711 Vib (V=0) 5 0.134982D+01 0.130275 0.299970 Vib (V=0) 6 0.128859D+01 0.110115 0.253549 Vib (V=0) 7 0.123482D+01 0.091603 0.210924 Vib (V=0) 8 0.115462D+01 0.062438 0.143769 Vib (V=0) 9 0.109362D+01 0.038868 0.089496 Vib (V=0) 10 0.105902D+01 0.024905 0.057346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517293D+08 7.713737 17.761535 Rotational 0.518423D+06 5.714684 13.158547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047517 0.000000000 0.000030620 2 6 -0.000016855 0.000000000 -0.000006082 3 6 0.000028796 0.000000000 0.000017161 4 1 0.000005678 0.000000000 -0.000011777 5 1 -0.000001054 -0.000001116 -0.000006078 6 1 -0.000001054 0.000001116 -0.000006078 7 1 -0.000008412 -0.000002870 -0.000005326 8 1 -0.000008412 0.000002870 -0.000005326 9 6 0.000009145 0.000000000 -0.000001573 10 6 0.000002691 -0.000011300 -0.000011605 11 6 0.000021097 -0.000009620 -0.000030715 12 6 -0.000001163 0.000000000 0.000019365 13 6 0.000021097 0.000009620 -0.000030715 14 6 0.000002691 0.000011300 -0.000011605 15 1 -0.000001398 -0.000002460 0.000012581 16 1 -0.000007023 -0.000003319 0.000003347 17 1 -0.000007832 0.000000000 0.000019757 18 1 -0.000007023 0.000003319 0.000003347 19 1 -0.000001398 0.000002460 0.000012581 20 1 0.000008972 -0.000009185 0.000004061 21 1 0.000008972 0.000009185 0.000004061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047517 RMS 0.000012823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053767 RMS 0.000011110 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 --- 0.00084 0.00238 0.00300 0.01646 0.01719 Eigenvalues --- 0.01740 0.02102 0.02367 0.02451 0.02644 Eigenvalues --- 0.02743 0.02861 0.03484 0.04037 0.04367 Eigenvalues --- 0.04526 0.04730 0.04775 0.07209 0.08042 Eigenvalues --- 0.10205 0.11035 0.11624 0.12050 0.12478 Eigenvalues --- 0.12585 0.12981 0.13032 0.13513 0.16201 Eigenvalues --- 0.16890 0.18037 0.19290 0.19549 0.19815 Eigenvalues --- 0.21938 0.27349 0.29169 0.29655 0.31070 Eigenvalues --- 0.32711 0.32900 0.33475 0.33528 0.33694 Eigenvalues --- 0.33876 0.34592 0.35470 0.35779 0.35925 Eigenvalues --- 0.35929 0.36177 0.41824 0.41944 0.47096 Eigenvalues --- 0.47386 0.51269 Angle between quadratic step and forces= 46.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031572 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.27D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91475 -0.00003 0.00000 -0.00007 -0.00007 2.91468 R2 2.86091 -0.00002 0.00000 -0.00009 -0.00009 2.86082 R3 2.07571 0.00001 0.00000 0.00004 0.00004 2.07575 R4 2.07571 0.00001 0.00000 0.00004 0.00004 2.07575 R5 2.89388 0.00003 0.00000 0.00011 0.00011 2.89399 R6 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R7 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 R8 2.07097 -0.00001 0.00000 -0.00004 -0.00004 2.07093 R9 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R10 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R11 2.64862 0.00000 0.00000 0.00001 0.00001 2.64863 R12 2.64862 0.00000 0.00000 0.00001 0.00001 2.64863 R13 2.63706 -0.00001 0.00000 -0.00001 -0.00001 2.63705 R14 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R15 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R16 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R17 2.63809 0.00000 0.00000 0.00001 0.00001 2.63810 R18 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R19 2.63706 -0.00001 0.00000 -0.00001 -0.00001 2.63705 R20 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R21 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 A1 1.97456 0.00004 0.00000 0.00030 0.00030 1.97486 A2 1.89975 -0.00002 0.00000 -0.00014 -0.00014 1.89961 A3 1.89975 -0.00002 0.00000 -0.00014 -0.00014 1.89961 A4 1.91441 -0.00001 0.00000 0.00001 0.00001 1.91442 A5 1.91441 -0.00001 0.00000 0.00001 0.00001 1.91442 A6 1.85717 0.00001 0.00000 -0.00006 -0.00006 1.85712 A7 1.96953 -0.00005 0.00000 -0.00037 -0.00037 1.96915 A8 1.90193 0.00001 0.00000 0.00005 0.00005 1.90198 A9 1.90193 0.00001 0.00000 0.00005 0.00005 1.90198 A10 1.91771 0.00002 0.00000 0.00014 0.00014 1.91785 A11 1.91771 0.00002 0.00000 0.00014 0.00014 1.91785 A12 1.85118 -0.00001 0.00000 0.00000 0.00000 1.85118 A13 1.94265 0.00001 0.00000 0.00017 0.00017 1.94282 A14 1.94120 -0.00001 0.00000 -0.00011 -0.00011 1.94108 A15 1.94120 -0.00001 0.00000 -0.00011 -0.00011 1.94108 A16 1.87977 0.00000 0.00000 0.00005 0.00005 1.87982 A17 1.87977 0.00000 0.00000 0.00005 0.00005 1.87982 A18 1.87622 0.00000 0.00000 -0.00003 -0.00003 1.87620 A19 2.10999 -0.00001 0.00000 -0.00003 -0.00003 2.10996 A20 2.10999 -0.00001 0.00000 -0.00003 -0.00003 2.10996 A21 2.06280 0.00001 0.00000 0.00006 0.00006 2.06286 A22 2.11253 -0.00001 0.00000 -0.00004 -0.00004 2.11250 A23 2.08211 0.00000 0.00000 -0.00003 -0.00003 2.08208 A24 2.08853 0.00001 0.00000 0.00007 0.00007 2.08860 A25 2.09652 0.00000 0.00000 -0.00003 -0.00003 2.09650 A26 2.09068 0.00001 0.00000 0.00008 0.00008 2.09076 A27 2.09597 0.00000 0.00000 -0.00005 -0.00005 2.09592 A28 2.08546 0.00001 0.00000 0.00006 0.00006 2.08552 A29 2.09886 -0.00001 0.00000 -0.00003 -0.00003 2.09883 A30 2.09886 -0.00001 0.00000 -0.00003 -0.00003 2.09883 A31 2.09652 0.00000 0.00000 -0.00003 -0.00003 2.09650 A32 2.09597 0.00000 0.00000 -0.00005 -0.00005 2.09592 A33 2.09068 0.00001 0.00000 0.00008 0.00008 2.09076 A34 2.11253 -0.00001 0.00000 -0.00004 -0.00004 2.11250 A35 2.08211 0.00000 0.00000 -0.00003 -0.00003 2.08208 A36 2.08853 0.00001 0.00000 0.00007 0.00007 2.08860 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00633 0.00000 0.00000 -0.00003 -0.00003 -1.00636 D3 1.00633 0.00000 0.00000 0.00003 0.00003 1.00636 D4 1.00871 -0.00001 0.00000 -0.00011 -0.00011 1.00860 D5 -3.13921 -0.00001 0.00000 -0.00014 -0.00014 -3.13935 D6 -1.12656 -0.00001 0.00000 -0.00008 -0.00008 -1.12664 D7 -1.00871 0.00001 0.00000 0.00011 0.00011 -1.00860 D8 1.12656 0.00001 0.00000 0.00008 0.00008 1.12664 D9 3.13921 0.00001 0.00000 0.00014 0.00014 3.13935 D10 -1.55527 0.00000 0.00000 0.00003 0.00003 -1.55524 D11 1.55527 0.00000 0.00000 -0.00003 -0.00003 1.55524 D12 0.56940 0.00000 0.00000 0.00006 0.00006 0.56946 D13 -2.60324 0.00000 0.00000 0.00000 0.00000 -2.60324 D14 2.60324 0.00000 0.00000 0.00000 0.00000 2.60324 D15 -0.56940 0.00000 0.00000 -0.00006 -0.00006 -0.56946 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04537 0.00000 0.00000 0.00009 0.00009 -1.04528 D18 1.04537 0.00000 0.00000 -0.00009 -0.00009 1.04528 D19 1.01520 0.00001 0.00000 0.00008 0.00008 1.01529 D20 3.11142 0.00001 0.00000 0.00018 0.00018 3.11160 D21 -1.08102 0.00000 0.00000 -0.00001 -0.00001 -1.08103 D22 -1.01520 -0.00001 0.00000 -0.00008 -0.00008 -1.01529 D23 1.08102 0.00000 0.00000 0.00001 0.00001 1.08103 D24 -3.11142 -0.00001 0.00000 -0.00018 -0.00018 -3.11160 D25 3.10902 -0.00001 0.00000 -0.00035 -0.00035 3.10867 D26 -0.03809 0.00000 0.00000 0.00007 0.00007 -0.03802 D27 -0.00235 -0.00001 0.00000 -0.00029 -0.00029 -0.00264 D28 3.13373 0.00000 0.00000 0.00013 0.00013 3.13386 D29 -3.10902 0.00001 0.00000 0.00035 0.00035 -3.10867 D30 0.03809 0.00000 0.00000 -0.00007 -0.00007 0.03802 D31 0.00235 0.00001 0.00000 0.00029 0.00029 0.00264 D32 -3.13373 0.00000 0.00000 -0.00013 -0.00013 -3.13386 D33 0.00093 0.00000 0.00000 -0.00012 -0.00012 0.00081 D34 3.13677 0.00001 0.00000 0.00041 0.00041 3.13718 D35 -3.13513 -0.00002 0.00000 -0.00054 -0.00054 -3.13567 D36 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D37 0.00055 0.00002 0.00000 0.00053 0.00053 0.00108 D38 3.13693 0.00002 0.00000 0.00072 0.00072 3.13765 D39 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D40 0.00111 0.00000 0.00000 0.00019 0.00019 0.00130 D41 -0.00055 -0.00002 0.00000 -0.00053 -0.00053 -0.00108 D42 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D43 -3.13693 -0.00002 0.00000 -0.00072 -0.00072 -3.13765 D44 -0.00111 0.00000 0.00000 -0.00019 -0.00019 -0.00130 D45 -0.00093 0.00000 0.00000 0.00012 0.00012 -0.00081 D46 3.13513 0.00002 0.00000 0.00054 0.00054 3.13567 D47 -3.13677 -0.00001 0.00000 -0.00041 -0.00041 -3.13718 D48 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.618099D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5424 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0959 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4016 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4016 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0883 -DE/DX = 0.0 ! ! R15 R(11,12) 1.396 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.396 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3955 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,9) 113.1342 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.8479 -DE/DX = 0.0 ! ! A3 A(2,1,21) 108.8479 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.6878 -DE/DX = 0.0 ! ! A5 A(9,1,21) 109.6878 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.4081 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8456 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 108.9724 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.9724 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.8767 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.8767 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.0645 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3054 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2223 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2223 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.703 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.703 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.4997 -DE/DX = 0.0 ! ! A19 A(1,9,10) 120.8936 -DE/DX = 0.0 ! ! A20 A(1,9,14) 120.8936 -DE/DX = 0.0 ! ! A21 A(10,9,14) 118.1897 -DE/DX = 0.0 ! ! A22 A(9,10,11) 121.0391 -DE/DX = 0.0 ! ! A23 A(9,10,19) 119.2961 -DE/DX = 0.0 ! ! A24 A(11,10,19) 119.6641 -DE/DX = 0.0 ! ! A25 A(10,11,12) 120.1219 -DE/DX = 0.0 ! ! A26 A(10,11,18) 119.7871 -DE/DX = 0.0 ! ! A27 A(12,11,18) 120.0901 -DE/DX = 0.0 ! ! A28 A(11,12,13) 119.4881 -DE/DX = 0.0 ! ! A29 A(11,12,17) 120.2556 -DE/DX = 0.0 ! ! A30 A(13,12,17) 120.2556 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.1219 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.0901 -DE/DX = 0.0 ! ! A33 A(14,13,16) 119.7871 -DE/DX = 0.0 ! ! A34 A(9,14,13) 121.0391 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.2961 -DE/DX = 0.0 ! ! A36 A(13,14,15) 119.6641 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6582 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 57.6582 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 57.7947 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -179.8634 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -64.5471 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -57.7947 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 64.5471 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) 179.8634 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -89.1106 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 89.1106 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 32.6243 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -149.1546 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 149.1546 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -32.6243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) -59.8956 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 59.8956 -DE/DX = 0.0 ! ! D19 D(7,2,3,4) 58.1668 -DE/DX = 0.0 ! ! D20 D(7,2,3,5) 178.2712 -DE/DX = 0.0 ! ! D21 D(7,2,3,6) -61.9377 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -58.1668 -DE/DX = 0.0 ! ! D23 D(8,2,3,5) 61.9377 -DE/DX = 0.0 ! ! D24 D(8,2,3,6) -178.2712 -DE/DX = 0.0 ! ! D25 D(1,9,10,11) 178.1336 -DE/DX = 0.0 ! ! D26 D(1,9,10,19) -2.1825 -DE/DX = 0.0 ! ! D27 D(14,9,10,11) -0.1345 -DE/DX = 0.0 ! ! D28 D(14,9,10,19) 179.5494 -DE/DX = 0.0 ! ! D29 D(1,9,14,13) -178.1336 -DE/DX = 0.0 ! ! D30 D(1,9,14,15) 2.1825 -DE/DX = 0.0 ! ! D31 D(10,9,14,13) 0.1345 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) -179.5494 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0533 -DE/DX = 0.0 ! ! D34 D(9,10,11,18) 179.7235 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -179.6295 -DE/DX = 0.0 ! ! D36 D(19,10,11,18) 0.0407 -DE/DX = 0.0 ! ! D37 D(10,11,12,13) 0.0314 -DE/DX = 0.0 ! ! D38 D(10,11,12,17) 179.7326 -DE/DX = 0.0 ! ! D39 D(18,11,12,13) -179.6378 -DE/DX = 0.0 ! ! D40 D(18,11,12,17) 0.0634 -DE/DX = 0.0 ! ! D41 D(11,12,13,14) -0.0314 -DE/DX = 0.0 ! ! D42 D(11,12,13,16) 179.6378 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -179.7326 -DE/DX = 0.0 ! ! D44 D(17,12,13,16) -0.0634 -DE/DX = 0.0 ! ! D45 D(12,13,14,9) -0.0533 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) 179.6295 -DE/DX = 0.0 ! ! D47 D(16,13,14,9) -179.7235 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 5 minutes 57.2 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:42:19 2019.