Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146439/Gau-2720140.inp" -scrdir="/scratch/webmo-1704971/146439/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2720141. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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 isopropylbenzene Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53752 B2 1.09203 B3 1.09307 B4 1.09321 B5 1.53752 B6 1.09203 B7 1.09321 B8 1.09307 B9 1.52032 B10 1.39837 B11 1.38998 B12 1.39201 B13 1.3897 B14 1.3957 B15 1.08509 B16 1.08393 B17 1.08353 B18 1.08399 B19 1.08434 B20 1.09506 A1 111.22468 A2 111.30115 A3 110.59646 A4 111.05308 A5 111.22468 A6 110.59646 A7 111.30115 A8 111.98748 A9 121.49524 A10 121.07627 A11 120.26436 A12 119.35795 A13 117.94662 A14 119.25546 A15 119.78373 A16 120.28846 A17 119.99913 A18 119.07799 A19 107.3745 D1 120.15622 D2 -120.2138 D3 177.9181 D4 -177.9181 D5 -57.70431 D6 61.92568 D7 -56.06134 D8 -62.75451 D9 -180. D10 0. D11 0. D12 0. D13 180. D14 180. D15 -180. D16 180. D17 180. D18 60.80727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 estimate D2E/DX2 ! ! R2 R(1,6) 1.5375 estimate D2E/DX2 ! ! R3 R(1,10) 1.5203 estimate D2E/DX2 ! ! R4 R(1,21) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.092 estimate D2E/DX2 ! ! R6 R(2,4) 1.0931 estimate D2E/DX2 ! ! R7 R(2,5) 1.0932 estimate D2E/DX2 ! ! R8 R(6,7) 1.092 estimate D2E/DX2 ! ! R9 R(6,8) 1.0932 estimate D2E/DX2 ! ! R10 R(6,9) 1.0931 estimate D2E/DX2 ! ! R11 R(10,11) 1.3984 estimate D2E/DX2 ! ! R12 R(10,15) 1.3957 estimate D2E/DX2 ! ! R13 R(11,12) 1.39 estimate D2E/DX2 ! ! R14 R(11,20) 1.0843 estimate D2E/DX2 ! ! R15 R(12,13) 1.392 estimate D2E/DX2 ! ! R16 R(12,19) 1.084 estimate D2E/DX2 ! ! R17 R(13,14) 1.3897 estimate D2E/DX2 ! ! R18 R(13,18) 1.0835 estimate D2E/DX2 ! ! R19 R(14,15) 1.3922 estimate D2E/DX2 ! ! R20 R(14,17) 1.0839 estimate D2E/DX2 ! ! R21 R(15,16) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.0531 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.9875 estimate D2E/DX2 ! ! A3 A(2,1,21) 107.3745 estimate D2E/DX2 ! ! A4 A(6,1,10) 111.9875 estimate D2E/DX2 ! ! A5 A(6,1,21) 107.3745 estimate D2E/DX2 ! ! A6 A(10,1,21) 106.7472 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2247 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3011 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.5965 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.7449 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.165 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.6611 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.2247 estimate D2E/DX2 ! ! A14 A(1,6,8) 110.5965 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.3011 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.165 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7449 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.6611 estimate D2E/DX2 ! ! A19 A(1,10,11) 121.4952 estimate D2E/DX2 ! ! A20 A(1,10,15) 120.5581 estimate D2E/DX2 ! ! A21 A(11,10,15) 117.9466 estimate D2E/DX2 ! ! A22 A(10,11,12) 121.0763 estimate D2E/DX2 ! ! A23 A(10,11,20) 119.8457 estimate D2E/DX2 ! ! A24 A(12,11,20) 119.078 estimate D2E/DX2 ! ! A25 A(11,12,13) 120.2644 estimate D2E/DX2 ! ! A26 A(11,12,19) 119.7365 estimate D2E/DX2 ! ! A27 A(13,12,19) 119.9991 estimate D2E/DX2 ! ! A28 A(12,13,14) 119.358 estimate D2E/DX2 ! ! A29 A(12,13,18) 120.2885 estimate D2E/DX2 ! ! A30 A(14,13,18) 120.3536 estimate D2E/DX2 ! ! A31 A(13,14,15) 120.094 estimate D2E/DX2 ! ! A32 A(13,14,17) 120.1222 estimate D2E/DX2 ! ! A33 A(15,14,17) 119.7837 estimate D2E/DX2 ! ! A34 A(10,15,14) 121.2607 estimate D2E/DX2 ! ! A35 A(10,15,16) 119.2555 estimate D2E/DX2 ! ! A36 A(14,15,16) 119.4838 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 177.9181 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.9257 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 57.7043 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -56.0613 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 64.0949 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -176.2751 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 60.8073 estimate D2E/DX2 ! ! D8 D(21,1,2,4) -179.0365 estimate D2E/DX2 ! ! D9 D(21,1,2,5) -59.4065 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -177.9181 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -57.7043 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 61.9257 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 56.0613 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 176.2751 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -64.0949 estimate D2E/DX2 ! ! D16 D(21,1,6,7) -60.8073 estimate D2E/DX2 ! ! D17 D(21,1,6,8) 59.4065 estimate D2E/DX2 ! ! D18 D(21,1,6,9) 179.0365 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -62.7545 estimate D2E/DX2 ! ! D20 D(2,1,10,15) 117.2455 estimate D2E/DX2 ! ! D21 D(6,1,10,11) 62.7545 estimate D2E/DX2 ! ! D22 D(6,1,10,15) -117.2455 estimate D2E/DX2 ! ! D23 D(21,1,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(21,1,10,15) 0.0 estimate D2E/DX2 ! ! D25 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D26 D(1,10,11,20) 0.0 estimate D2E/DX2 ! ! D27 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D28 D(15,10,11,20) -180.0 estimate D2E/DX2 ! ! D29 D(1,10,15,14) 180.0 estimate D2E/DX2 ! ! D30 D(1,10,15,16) 0.0 estimate D2E/DX2 ! ! D31 D(11,10,15,14) 0.0 estimate D2E/DX2 ! ! D32 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D33 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D34 D(10,11,12,19) -180.0 estimate D2E/DX2 ! ! D35 D(20,11,12,13) 180.0 estimate D2E/DX2 ! ! D36 D(20,11,12,19) 0.0 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D38 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D39 D(19,12,13,14) 180.0 estimate D2E/DX2 ! ! D40 D(19,12,13,18) 0.0 estimate D2E/DX2 ! ! D41 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D42 D(12,13,14,17) -180.0 estimate D2E/DX2 ! ! D43 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D44 D(18,13,14,17) 0.0 estimate D2E/DX2 ! ! D45 D(13,14,15,10) 0.0 estimate D2E/DX2 ! ! D46 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D47 D(17,14,15,10) 180.0 estimate D2E/DX2 ! ! D48 D(17,14,15,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.537520 3 1 0 1.017955 0.000000 1.932863 4 1 0 -0.511602 0.880568 1.934601 5 1 0 -0.514970 -0.884318 1.922094 6 6 0 -1.433941 -0.052127 -0.552327 7 1 0 -1.436107 -0.089210 -1.643725 8 1 0 -1.957465 -0.936755 -0.180220 9 1 0 -2.008971 0.826135 -0.247689 10 6 0 0.787067 1.169573 -0.569215 11 6 0 0.399895 2.492981 -0.336568 12 6 0 1.125992 3.555767 -0.861285 13 6 0 2.259639 3.317697 -1.633195 14 6 0 2.657544 2.008049 -1.873550 15 6 0 1.925882 0.947993 -1.345082 16 1 0 2.245489 -0.070671 -1.538971 17 1 0 3.538345 1.808443 -2.472928 18 1 0 2.825940 4.145873 -2.042417 19 1 0 0.806258 4.573199 -0.667278 20 1 0 -0.480087 2.700506 0.262052 21 1 0 0.509745 -0.912354 -0.327003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537520 0.000000 3 H 2.184535 1.092030 0.000000 4 H 2.186279 1.093073 1.764921 0.000000 5 H 2.177535 1.093211 1.769744 1.764933 0.000000 6 C 1.537520 2.535028 3.491516 2.811661 2.767636 7 H 2.184535 3.491516 4.338475 3.820941 3.767725 8 H 2.177535 2.767636 3.767725 3.140963 2.550150 9 H 2.186279 2.811661 3.820941 2.647162 3.140963 10 C 1.520323 2.534898 2.771571 2.835341 3.481435 11 C 2.547184 3.144372 3.427429 2.930685 4.164694 12 C 3.827943 4.434591 4.523540 4.201831 5.491293 13 C 4.333637 5.115322 5.026496 5.133083 6.164046 14 C 3.821648 4.767620 4.605355 5.081015 5.730405 15 C 2.533172 3.594038 3.530998 4.086832 4.470969 16 H 2.723168 3.809463 3.683133 4.535648 4.501236 17 H 4.680355 5.645710 5.388305 6.057172 6.557175 18 H 5.417164 6.163615 6.021621 6.133358 7.223700 19 H 4.691424 5.140558 5.264950 4.705535 6.183444 20 H 2.755338 3.024902 3.511193 2.471960 3.950686 21 H 1.095062 2.137446 2.489511 3.061465 2.471693 6 7 8 9 10 6 C 0.000000 7 H 1.092030 0.000000 8 H 1.093211 1.769744 0.000000 9 H 1.093073 1.764921 1.764933 0.000000 10 C 2.534898 2.771571 3.481435 2.835341 0.000000 11 C 3.144372 3.427429 4.164694 2.930685 1.398368 12 C 4.434591 4.523540 5.491293 4.201831 2.427775 13 C 5.115322 5.026496 6.164046 5.133083 2.813353 14 C 4.767620 4.605355 5.730405 5.081015 2.429612 15 C 3.594038 3.530998 4.470969 4.086832 1.395696 16 H 3.809463 3.683133 4.501236 4.535648 2.146073 17 H 5.645710 5.388305 6.557175 6.057172 3.406143 18 H 6.163615 6.021621 7.223700 6.133358 3.896882 19 H 5.140558 5.264950 6.183444 4.705535 3.405092 20 H 3.024902 3.511193 3.950686 2.471960 2.154168 21 H 2.137446 2.489511 2.471693 3.061465 2.114236 11 12 13 14 15 11 C 0.000000 12 C 1.389985 0.000000 13 C 2.412477 1.392005 0.000000 14 C 2.773887 2.401200 1.389704 0.000000 15 C 2.394310 2.770265 2.410373 1.392238 0.000000 16 H 3.379985 3.855332 3.389708 2.145416 1.085089 17 H 3.857783 3.386736 2.148974 1.083931 2.147660 18 H 3.395241 2.152469 1.083529 2.151084 3.394527 19 H 2.145182 1.083991 2.149790 3.385609 3.854231 20 H 1.084335 2.138422 3.388065 3.858111 3.382731 21 H 3.407119 4.541951 4.760420 3.941269 2.550063 16 17 18 19 20 16 H 0.000000 17 H 2.464715 0.000000 18 H 4.285980 2.481217 0.000000 19 H 4.939308 4.285855 2.480470 0.000000 20 H 4.283908 4.942033 4.281294 2.454652 0.000000 21 H 2.278179 4.602189 5.821774 5.504089 3.792032 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C7H6),X(C2H6)] Deg. of freedom 35 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 -0.662871 1.557886 -0.000000 2 6 0 -0.210852 2.301563 1.267514 3 1 0 -0.561811 1.795351 2.169237 4 1 0 0.878964 2.364542 1.323581 5 1 0 -0.602869 3.322040 1.275075 6 6 0 -0.210852 2.301563 -1.267514 7 1 0 -0.561811 1.795351 -2.169237 8 1 0 -0.602869 3.322040 -1.275075 9 1 0 0.878964 2.364542 -1.323581 10 6 0 -0.210852 0.106314 -0.000000 11 6 0 1.144798 -0.236684 0.000000 12 6 0 1.548349 -1.566798 0.000000 13 6 0 0.601529 -2.587196 0.000000 14 6 0 -0.749777 -2.262774 0.000000 15 6 0 -1.147382 -0.928519 0.000000 16 1 0 -2.205127 -0.686460 0.000000 17 1 0 -1.497582 -3.047435 0.000000 18 1 0 0.915672 -3.624186 0.000000 19 1 0 2.605155 -1.808042 0.000000 20 1 0 1.898645 0.542737 0.000000 21 1 0 -1.757882 1.547387 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3620376 1.0767290 0.9909744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 315 basis functions, 474 primitive gaussians, 333 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5244016964 Hartrees. NAtoms= 21 NActive= 21 NUniq= 17 SFac= 1.53D+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= 315 RedAO= T EigKep= 2.42D-06 NBF= 208 107 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 208 107 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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. SCF Done: E(RB3LYP) = -350.295085414 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0047 ********************************************************************** 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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 -- -10.18106 -10.17874 -10.17303 -10.17265 -10.17087 Alpha occ. eigenvalues -- -10.17068 -10.17045 -10.16002 -10.16001 -0.86271 Alpha occ. eigenvalues -- -0.80474 -0.74777 -0.73348 -0.68758 -0.62378 Alpha occ. eigenvalues -- -0.60691 -0.56654 -0.51458 -0.47373 -0.45720 Alpha occ. eigenvalues -- -0.43812 -0.43191 -0.42019 -0.41811 -0.39063 Alpha occ. eigenvalues -- -0.38131 -0.36510 -0.35316 -0.34411 -0.32995 Alpha occ. eigenvalues -- -0.32761 -0.25608 -0.24779 Alpha virt. eigenvalues -- -0.01461 -0.01146 -0.00023 0.01398 0.01710 Alpha virt. eigenvalues -- 0.02871 0.03778 0.03893 0.04711 0.05944 Alpha virt. eigenvalues -- 0.06260 0.06684 0.06920 0.07176 0.09361 Alpha virt. eigenvalues -- 0.09811 0.10118 0.10522 0.10528 0.10971 Alpha virt. eigenvalues -- 0.12547 0.12745 0.14567 0.14581 0.15294 Alpha virt. eigenvalues -- 0.15343 0.16007 0.16177 0.17303 0.17585 Alpha virt. eigenvalues -- 0.17919 0.19552 0.20073 0.20105 0.20699 Alpha virt. eigenvalues -- 0.21004 0.21516 0.21895 0.22208 0.22578 Alpha virt. eigenvalues -- 0.23049 0.23172 0.23853 0.24644 0.24961 Alpha virt. eigenvalues -- 0.25396 0.25744 0.26941 0.27524 0.28240 Alpha virt. eigenvalues -- 0.29799 0.29820 0.30821 0.32507 0.33341 Alpha virt. eigenvalues -- 0.34916 0.35506 0.39620 0.40399 0.42054 Alpha virt. eigenvalues -- 0.42883 0.45740 0.48395 0.48620 0.49032 Alpha virt. eigenvalues -- 0.50678 0.51112 0.51416 0.52200 0.52642 Alpha virt. eigenvalues -- 0.54017 0.54041 0.54467 0.56729 0.58133 Alpha virt. eigenvalues -- 0.58486 0.58736 0.61783 0.62247 0.62548 Alpha virt. eigenvalues -- 0.62646 0.63433 0.64497 0.64920 0.65068 Alpha virt. eigenvalues -- 0.65889 0.67134 0.67515 0.68481 0.68801 Alpha virt. eigenvalues -- 0.69323 0.70211 0.72545 0.72769 0.74923 Alpha virt. eigenvalues -- 0.75655 0.76847 0.78283 0.78299 0.80260 Alpha virt. eigenvalues -- 0.80955 0.81237 0.82255 0.82704 0.83556 Alpha virt. eigenvalues -- 0.84950 0.85642 0.86261 0.88382 0.89917 Alpha virt. eigenvalues -- 0.91361 0.93548 0.95075 1.02050 1.02644 Alpha virt. eigenvalues -- 1.03069 1.06397 1.07116 1.09356 1.11071 Alpha virt. eigenvalues -- 1.15546 1.16453 1.17832 1.18818 1.20744 Alpha virt. eigenvalues -- 1.23506 1.24171 1.24436 1.26798 1.28558 Alpha virt. eigenvalues -- 1.30283 1.31298 1.31974 1.33203 1.33346 Alpha virt. eigenvalues -- 1.35002 1.37859 1.38329 1.39342 1.42231 Alpha virt. eigenvalues -- 1.45720 1.46946 1.48892 1.49007 1.50346 Alpha virt. eigenvalues -- 1.52966 1.54656 1.58181 1.58932 1.63426 Alpha virt. eigenvalues -- 1.63577 1.64058 1.69026 1.73109 1.77361 Alpha virt. eigenvalues -- 1.78603 1.81470 1.81523 1.86897 1.87216 Alpha virt. eigenvalues -- 1.90804 1.93181 1.94321 2.00861 2.04756 Alpha virt. eigenvalues -- 2.07424 2.07719 2.18392 2.19752 2.19916 Alpha virt. eigenvalues -- 2.23575 2.24016 2.29434 2.29718 2.32370 Alpha virt. eigenvalues -- 2.34010 2.34610 2.35656 2.38475 2.40434 Alpha virt. eigenvalues -- 2.41481 2.47535 2.51838 2.55544 2.59525 Alpha virt. eigenvalues -- 2.64395 2.65957 2.66868 2.67028 2.70190 Alpha virt. eigenvalues -- 2.73151 2.73648 2.75702 2.77119 2.77570 Alpha virt. eigenvalues -- 2.79502 2.81267 2.84824 2.85071 2.87256 Alpha virt. eigenvalues -- 2.89393 2.89845 2.92084 2.94190 2.99348 Alpha virt. eigenvalues -- 3.02239 3.06070 3.08348 3.12143 3.14492 Alpha virt. eigenvalues -- 3.14896 3.19270 3.20006 3.22968 3.24313 Alpha virt. eigenvalues -- 3.25578 3.27665 3.29553 3.29980 3.31330 Alpha virt. eigenvalues -- 3.32513 3.33332 3.37085 3.39065 3.40192 Alpha virt. eigenvalues -- 3.41205 3.45975 3.47248 3.49581 3.50164 Alpha virt. eigenvalues -- 3.53009 3.53447 3.55995 3.56605 3.57856 Alpha virt. eigenvalues -- 3.59510 3.59811 3.60032 3.62847 3.63820 Alpha virt. eigenvalues -- 3.66376 3.68058 3.69040 3.69561 3.74239 Alpha virt. eigenvalues -- 3.75544 3.75652 3.77513 3.80651 3.82599 Alpha virt. eigenvalues -- 3.85799 3.88289 3.89154 3.93758 3.95417 Alpha virt. eigenvalues -- 3.95823 3.97735 4.04731 4.10026 4.13597 Alpha virt. eigenvalues -- 4.21574 4.24044 4.26183 4.30041 4.32268 Alpha virt. eigenvalues -- 4.46287 4.49711 4.55058 4.59005 4.67480 Alpha virt. eigenvalues -- 4.83633 4.89657 5.30401 23.66399 23.88071 Alpha virt. eigenvalues -- 24.00971 24.02800 24.03872 24.05620 24.10869 Alpha virt. eigenvalues -- 24.12635 24.18100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321707 0.252974 -0.020319 -0.016264 -0.042412 0.252974 2 C 0.252974 5.273514 0.397074 0.432898 0.393512 -0.236684 3 H -0.020319 0.397074 0.560010 -0.030829 -0.027139 0.017244 4 H -0.016264 0.432898 -0.030829 0.566184 -0.032734 -0.011029 5 H -0.042412 0.393512 -0.027139 -0.032734 0.576382 -0.015404 6 C 0.252974 -0.236684 0.017244 -0.011029 -0.015404 5.273514 7 H -0.020319 0.017244 -0.000411 -0.000251 0.000010 0.397074 8 H -0.042412 -0.015404 0.000010 -0.000201 0.002292 0.393512 9 H -0.016264 -0.011029 -0.000251 0.003048 -0.000201 0.432898 10 C -0.296939 -0.050411 -0.011185 -0.051973 0.035238 -0.050411 11 C 0.127107 0.008857 -0.004110 -0.003915 0.000790 0.008857 12 C -0.088037 0.031113 -0.006906 0.019639 -0.001948 0.031113 13 C 0.022256 0.006336 0.001713 -0.001135 0.000030 0.006336 14 C -0.090390 -0.017920 -0.005331 0.001285 0.002195 -0.017920 15 C 0.046620 0.010858 0.016393 -0.000920 0.002209 0.010858 16 H -0.018711 0.000074 0.000242 0.000060 -0.000103 0.000074 17 H 0.004573 0.000005 0.000004 -0.000001 -0.000001 0.000005 18 H 0.001495 -0.000157 -0.000001 0.000001 0.000000 -0.000157 19 H -0.001362 0.000177 0.000004 0.000031 -0.000002 0.000177 20 H 0.034199 -0.007354 0.000057 0.000062 -0.000312 -0.007354 21 H 0.398207 -0.022003 -0.006671 0.008805 -0.007633 -0.022003 7 8 9 10 11 12 1 C -0.020319 -0.042412 -0.016264 -0.296939 0.127107 -0.088037 2 C 0.017244 -0.015404 -0.011029 -0.050411 0.008857 0.031113 3 H -0.000411 0.000010 -0.000251 -0.011185 -0.004110 -0.006906 4 H -0.000251 -0.000201 0.003048 -0.051973 -0.003915 0.019639 5 H 0.000010 0.002292 -0.000201 0.035238 0.000790 -0.001948 6 C 0.397074 0.393512 0.432898 -0.050411 0.008857 0.031113 7 H 0.560010 -0.027139 -0.030829 -0.011185 -0.004110 -0.006906 8 H -0.027139 0.576382 -0.032734 0.035238 0.000790 -0.001948 9 H -0.030829 -0.032734 0.566184 -0.051973 -0.003915 0.019639 10 C -0.011185 0.035238 -0.051973 5.825708 0.232671 0.226476 11 C -0.004110 0.000790 -0.003915 0.232671 6.015793 0.016668 12 C -0.006906 -0.001948 0.019639 0.226476 0.016668 5.432282 13 C 0.001713 0.000030 -0.001135 -0.408680 0.182390 0.272763 14 C -0.005331 0.002195 0.001285 0.343361 -0.373048 0.314520 15 C 0.016393 0.002209 -0.000920 -0.242824 -0.178016 -0.374669 16 H 0.000242 -0.000103 0.000060 -0.084966 0.003861 -0.003461 17 H 0.000004 -0.000001 -0.000001 0.011943 -0.013469 0.026198 18 H -0.000001 0.000000 0.000001 -0.006564 0.041648 -0.089026 19 H 0.000004 -0.000002 0.000031 0.039096 -0.070985 0.427584 20 H 0.000057 -0.000312 0.000062 -0.043161 0.339031 -0.059878 21 H -0.006671 -0.007633 0.008805 -0.111456 -0.044216 0.005072 13 14 15 16 17 18 1 C 0.022256 -0.090390 0.046620 -0.018711 0.004573 0.001495 2 C 0.006336 -0.017920 0.010858 0.000074 0.000005 -0.000157 3 H 0.001713 -0.005331 0.016393 0.000242 0.000004 -0.000001 4 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 5 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 6 C 0.006336 -0.017920 0.010858 0.000074 0.000005 -0.000157 7 H 0.001713 -0.005331 0.016393 0.000242 0.000004 -0.000001 8 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 9 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 10 C -0.408680 0.343361 -0.242824 -0.084966 0.011943 -0.006564 11 C 0.182390 -0.373048 -0.178016 0.003861 -0.013469 0.041648 12 C 0.272763 0.314520 -0.374669 -0.003461 0.026198 -0.089026 13 C 5.125789 0.252174 0.248794 0.026215 -0.066682 0.438086 14 C 0.252174 5.452918 -0.037832 -0.041314 0.414825 -0.077567 15 C 0.248794 -0.037832 6.354432 0.444530 -0.043025 0.027928 16 H 0.026215 -0.041314 0.444530 0.594401 -0.006318 -0.000445 17 H -0.066682 0.414825 -0.043025 -0.006318 0.596192 -0.005754 18 H 0.438086 -0.077567 0.027928 -0.000445 -0.005754 0.596270 19 H -0.079700 0.028758 -0.010412 0.000112 -0.000443 -0.005580 20 H 0.023844 -0.011738 0.070042 -0.000468 0.000111 -0.000473 21 H -0.002996 0.026986 0.052819 0.008348 -0.000110 -0.000005 19 20 21 1 C -0.001362 0.034199 0.398207 2 C 0.000177 -0.007354 -0.022003 3 H 0.000004 0.000057 -0.006671 4 H 0.000031 0.000062 0.008805 5 H -0.000002 -0.000312 -0.007633 6 C 0.000177 -0.007354 -0.022003 7 H 0.000004 0.000057 -0.006671 8 H -0.000002 -0.000312 -0.007633 9 H 0.000031 0.000062 0.008805 10 C 0.039096 -0.043161 -0.111456 11 C -0.070985 0.339031 -0.044216 12 C 0.427584 -0.059878 0.005072 13 C -0.079700 0.023844 -0.002996 14 C 0.028758 -0.011738 0.026986 15 C -0.010412 0.070042 0.052819 16 H 0.000112 -0.000468 0.008348 17 H -0.000443 0.000111 -0.000110 18 H -0.005580 -0.000473 -0.000005 19 H 0.596947 -0.006168 0.000030 20 H -0.006168 0.588762 -0.000142 21 H 0.000030 -0.000142 0.668228 Mulliken charges: 1 1 C 0.191316 2 C -0.463674 3 H 0.120402 4 H 0.117239 5 H 0.115230 6 C -0.463674 7 H 0.120402 8 H 0.115230 9 H 0.117239 10 C 0.671996 11 C -0.282679 12 C -0.190287 13 C -0.048143 14 C -0.162115 15 C -0.415467 16 H 0.077668 17 H 0.081945 18 H 0.080301 19 H 0.081703 20 H 0.081132 21 H 0.054237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245553 2 C -0.110803 6 C -0.110803 10 C 0.671996 11 C -0.201548 12 C -0.108584 13 C 0.032158 14 C -0.080170 15 C -0.337799 Electronic spatial extent (au): = 1325.8050 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1380 Y= 0.3596 Z= -0.0000 Tot= 0.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5084 YY= -53.0393 ZZ= -60.1308 XY= -0.2646 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7178 YY= 2.1868 ZZ= -4.9046 XY= -0.2646 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0018 YYY= -10.3492 ZZZ= -0.0000 XYY= -0.9809 XXY= -2.8760 XXZ= -0.0000 XZZ= -1.8871 YZZ= 4.9742 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.2142 YYYY= -1205.5941 ZZZZ= -251.0383 XXXY= 65.6323 XXXZ= -0.0000 YYYX= 57.1179 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -258.6170 XXZZ= -111.1901 YYZZ= -272.4752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 22.9764 N-N= 4.225244016964D+02 E-N=-1.656567234808D+03 KE= 3.486587971979D+02 Symmetry A' KE= 3.009042092146D+02 Symmetry A" KE= 4.775458798329D+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 0.000001652 0.000006440 -0.000001294 2 6 -0.000003280 0.000006844 -0.000002748 3 1 0.000001280 -0.000001011 0.000000249 4 1 0.000001772 -0.000004368 -0.000003293 5 1 0.000000583 -0.000001111 0.000000499 6 6 0.000001222 0.000007008 0.000003814 7 1 0.000000252 -0.000001048 -0.000001249 8 1 -0.000000230 -0.000001141 -0.000000685 9 1 0.000003810 -0.000004294 -0.000000321 10 6 0.000007678 -0.000019304 -0.000004787 11 6 -0.000004411 0.000022909 0.000002455 12 6 0.000001924 -0.000011272 -0.000001039 13 6 -0.000002616 -0.000007036 0.000001971 14 6 0.000004020 -0.000000465 -0.000002747 15 6 -0.000013261 0.000006037 0.000008949 16 1 0.000004125 -0.000000839 -0.000002810 17 1 -0.000000367 -0.000001305 0.000000285 18 1 -0.000000473 0.000000460 0.000000313 19 1 0.000000796 0.000001401 -0.000000581 20 1 -0.000005383 0.000004066 0.000003592 21 1 0.000000906 -0.000001970 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022909 RMS 0.000005432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019869 RMS 0.000003657 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 --- 0.00270 0.00270 0.00497 0.01459 0.02136 Eigenvalues --- 0.02164 0.02170 0.02190 0.02203 0.02208 Eigenvalues --- 0.02210 0.02215 0.03605 0.04836 0.05416 Eigenvalues --- 0.05416 0.05486 0.05486 0.05708 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17038 0.18479 0.22000 0.22000 0.23470 Eigenvalues --- 0.25000 0.28740 0.28740 0.30335 0.34234 Eigenvalues --- 0.34444 0.34444 0.34460 0.34460 0.34579 Eigenvalues --- 0.34579 0.35386 0.35476 0.35516 0.35523 Eigenvalues --- 0.35571 0.42374 0.42488 0.46301 0.46684 Eigenvalues --- 0.47081 0.47261 RFO step: Lambda= 0.00000000D+00 EMin= 2.69627860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005977 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90549 -0.00001 0.00000 -0.00002 -0.00002 2.90547 R2 2.90549 -0.00001 0.00000 -0.00002 -0.00002 2.90547 R3 2.87299 -0.00001 0.00000 -0.00003 -0.00003 2.87296 R4 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06561 -0.00001 0.00000 -0.00002 -0.00002 2.06559 R7 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R8 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R9 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R10 2.06561 -0.00001 0.00000 -0.00002 -0.00002 2.06559 R11 2.64253 0.00002 0.00000 0.00004 0.00004 2.64258 R12 2.63748 -0.00001 0.00000 -0.00002 -0.00002 2.63747 R13 2.62669 -0.00001 0.00000 -0.00001 -0.00001 2.62668 R14 2.04910 0.00001 0.00000 0.00002 0.00002 2.04912 R15 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63050 R16 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R17 2.62616 -0.00001 0.00000 -0.00001 -0.00001 2.62615 R18 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R19 2.63095 -0.00000 0.00000 -0.00001 -0.00001 2.63094 R20 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R21 2.05052 0.00000 0.00000 0.00001 0.00001 2.05053 A1 1.93824 0.00000 0.00000 0.00001 0.00001 1.93825 A2 1.95455 -0.00000 0.00000 0.00000 0.00000 1.95455 A3 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A4 1.95455 -0.00000 0.00000 0.00000 0.00000 1.95455 A5 1.87404 -0.00000 0.00000 -0.00000 -0.00000 1.87404 A6 1.86309 -0.00000 0.00000 -0.00001 -0.00001 1.86308 A7 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94123 A8 1.94257 -0.00000 0.00000 -0.00001 -0.00001 1.94256 A9 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A10 1.88050 0.00000 0.00000 0.00001 0.00001 1.88051 A11 1.88784 -0.00000 0.00000 -0.00001 -0.00001 1.88783 A12 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A13 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94123 A14 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A15 1.94257 -0.00000 0.00000 -0.00001 -0.00001 1.94256 A16 1.88784 -0.00000 0.00000 -0.00001 -0.00001 1.88783 A17 1.88050 0.00000 0.00000 0.00001 0.00001 1.88051 A18 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A19 2.12049 0.00001 0.00000 0.00003 0.00003 2.12052 A20 2.10414 -0.00001 0.00000 -0.00004 -0.00004 2.10409 A21 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 A22 2.11318 -0.00001 0.00000 -0.00004 -0.00004 2.11314 A23 2.09170 0.00001 0.00000 0.00004 0.00004 2.09174 A24 2.07830 0.00000 0.00000 0.00000 0.00000 2.07831 A25 2.09901 0.00000 0.00000 0.00002 0.00002 2.09903 A26 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08979 A27 2.09438 -0.00000 0.00000 -0.00002 -0.00002 2.09436 A28 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 A29 2.09943 -0.00000 0.00000 -0.00001 -0.00001 2.09942 A30 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A31 2.09604 -0.00000 0.00000 -0.00002 -0.00002 2.09601 A32 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A33 2.09062 0.00000 0.00000 0.00001 0.00001 2.09063 A34 2.11640 0.00000 0.00000 0.00002 0.00002 2.11642 A35 2.08140 0.00000 0.00000 0.00002 0.00002 2.08142 A36 2.08539 -0.00001 0.00000 -0.00004 -0.00004 2.08535 D1 3.10526 -0.00000 0.00000 0.00007 0.00007 3.10532 D2 -1.08081 0.00000 0.00000 0.00007 0.00007 -1.08073 D3 1.00713 0.00000 0.00000 0.00008 0.00008 1.00721 D4 -0.97845 -0.00000 0.00000 0.00007 0.00007 -0.97838 D5 1.11867 0.00000 0.00000 0.00008 0.00008 1.11875 D6 -3.07658 0.00000 0.00000 0.00008 0.00008 -3.07650 D7 1.06129 -0.00000 0.00000 0.00006 0.00006 1.06135 D8 -3.12478 0.00000 0.00000 0.00007 0.00007 -3.12470 D9 -1.03684 0.00000 0.00000 0.00008 0.00008 -1.03676 D10 -3.10526 0.00000 0.00000 -0.00007 -0.00007 -3.10532 D11 -1.00713 -0.00000 0.00000 -0.00008 -0.00008 -1.00721 D12 1.08081 -0.00000 0.00000 -0.00007 -0.00007 1.08073 D13 0.97845 0.00000 0.00000 -0.00007 -0.00007 0.97838 D14 3.07658 -0.00000 0.00000 -0.00008 -0.00008 3.07650 D15 -1.11867 -0.00000 0.00000 -0.00008 -0.00008 -1.11875 D16 -1.06129 0.00000 0.00000 -0.00006 -0.00006 -1.06135 D17 1.03684 -0.00000 0.00000 -0.00008 -0.00008 1.03676 D18 3.12478 -0.00000 0.00000 -0.00007 -0.00007 3.12470 D19 -1.09527 -0.00000 0.00000 -0.00000 -0.00000 -1.09528 D20 2.04632 -0.00000 0.00000 -0.00000 -0.00000 2.04631 D21 1.09527 0.00000 0.00000 0.00000 0.00000 1.09528 D22 -2.04632 0.00000 0.00000 0.00000 0.00000 -2.04631 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.452330D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5203 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0931 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3984 -DE/DX = 0.0 ! ! R12 R(10,15) 1.3957 -DE/DX = 0.0 ! ! R13 R(11,12) 1.39 -DE/DX = 0.0 ! ! R14 R(11,20) 1.0843 -DE/DX = 0.0 ! ! R15 R(12,13) 1.392 -DE/DX = 0.0 ! ! R16 R(12,19) 1.084 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3897 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0835 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3922 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0839 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0531 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.9875 -DE/DX = 0.0 ! ! A3 A(2,1,21) 107.3745 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.9875 -DE/DX = 0.0 ! ! A5 A(6,1,21) 107.3745 -DE/DX = 0.0 ! ! A6 A(10,1,21) 106.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2247 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3011 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5965 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7449 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.165 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6611 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2247 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.5965 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3011 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.165 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7449 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6611 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.4952 -DE/DX = 0.0 ! ! A20 A(1,10,15) 120.5581 -DE/DX = 0.0 ! ! A21 A(11,10,15) 117.9466 -DE/DX = 0.0 ! ! A22 A(10,11,12) 121.0763 -DE/DX = 0.0 ! ! A23 A(10,11,20) 119.8457 -DE/DX = 0.0 ! ! A24 A(12,11,20) 119.078 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.2644 -DE/DX = 0.0 ! ! A26 A(11,12,19) 119.7365 -DE/DX = 0.0 ! ! A27 A(13,12,19) 119.9991 -DE/DX = 0.0 ! ! A28 A(12,13,14) 119.358 -DE/DX = 0.0 ! ! A29 A(12,13,18) 120.2885 -DE/DX = 0.0 ! ! A30 A(14,13,18) 120.3536 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.094 -DE/DX = 0.0 ! ! A32 A(13,14,17) 120.1222 -DE/DX = 0.0 ! ! A33 A(15,14,17) 119.7837 -DE/DX = 0.0 ! ! A34 A(10,15,14) 121.2607 -DE/DX = 0.0 ! ! A35 A(10,15,16) 119.2555 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.4838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.9181 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.9257 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.7043 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.0613 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 64.0949 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -176.2751 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.8073 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) -179.0365 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) -59.4065 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -177.9181 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -57.7043 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 61.9257 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 56.0613 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 176.2751 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -64.0949 -DE/DX = 0.0 ! ! D16 D(21,1,6,7) -60.8073 -DE/DX = 0.0 ! ! D17 D(21,1,6,8) 59.4065 -DE/DX = 0.0 ! ! D18 D(21,1,6,9) 179.0365 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -62.7545 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) 117.2455 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) 62.7545 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) -117.2455 -DE/DX = 0.0 ! ! D23 D(21,1,10,11) -180.0 -DE/DX = 0.0 ! ! D24 D(21,1,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D26 D(1,10,11,20) 0.0 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D28 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,15,14) 180.0 -DE/DX = 0.0 ! ! D30 D(1,10,15,16) 0.0 -DE/DX = 0.0 ! ! D31 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D32 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D40 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D47 D(17,14,15,10) -180.0 -DE/DX = 0.0 ! ! D48 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.537520 3 1 0 1.017955 -0.000000 1.932863 4 1 0 -0.511602 0.880568 1.934601 5 1 0 -0.514970 -0.884318 1.922094 6 6 0 -1.433941 -0.052127 -0.552327 7 1 0 -1.436107 -0.089210 -1.643725 8 1 0 -1.957465 -0.936755 -0.180220 9 1 0 -2.008971 0.826135 -0.247689 10 6 0 0.787067 1.169573 -0.569215 11 6 0 0.399895 2.492981 -0.336568 12 6 0 1.125992 3.555767 -0.861285 13 6 0 2.259639 3.317697 -1.633195 14 6 0 2.657544 2.008049 -1.873550 15 6 0 1.925882 0.947993 -1.345082 16 1 0 2.245489 -0.070671 -1.538971 17 1 0 3.538345 1.808443 -2.472929 18 1 0 2.825940 4.145873 -2.042417 19 1 0 0.806258 4.573199 -0.667278 20 1 0 -0.480087 2.700506 0.262052 21 1 0 0.509745 -0.912354 -0.327003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537520 0.000000 3 H 2.184535 1.092030 0.000000 4 H 2.186279 1.093073 1.764921 0.000000 5 H 2.177535 1.093211 1.769744 1.764933 0.000000 6 C 1.537520 2.535028 3.491516 2.811661 2.767636 7 H 2.184535 3.491516 4.338475 3.820941 3.767725 8 H 2.177535 2.767636 3.767725 3.140963 2.550150 9 H 2.186279 2.811661 3.820941 2.647162 3.140963 10 C 1.520323 2.534898 2.771571 2.835341 3.481435 11 C 2.547184 3.144372 3.427429 2.930685 4.164694 12 C 3.827943 4.434591 4.523540 4.201831 5.491293 13 C 4.333637 5.115322 5.026496 5.133083 6.164046 14 C 3.821648 4.767620 4.605355 5.081015 5.730405 15 C 2.533172 3.594038 3.530998 4.086832 4.470969 16 H 2.723168 3.809463 3.683133 4.535648 4.501236 17 H 4.680355 5.645710 5.388305 6.057172 6.557175 18 H 5.417164 6.163615 6.021621 6.133358 7.223700 19 H 4.691424 5.140558 5.264950 4.705535 6.183444 20 H 2.755338 3.024902 3.511193 2.471960 3.950686 21 H 1.095062 2.137446 2.489511 3.061465 2.471693 6 7 8 9 10 6 C 0.000000 7 H 1.092030 0.000000 8 H 1.093211 1.769744 0.000000 9 H 1.093073 1.764921 1.764933 0.000000 10 C 2.534898 2.771571 3.481435 2.835341 0.000000 11 C 3.144372 3.427429 4.164694 2.930685 1.398368 12 C 4.434591 4.523540 5.491293 4.201831 2.427775 13 C 5.115322 5.026496 6.164046 5.133083 2.813353 14 C 4.767620 4.605355 5.730405 5.081015 2.429612 15 C 3.594038 3.530998 4.470969 4.086832 1.395696 16 H 3.809463 3.683133 4.501236 4.535648 2.146073 17 H 5.645710 5.388305 6.557175 6.057172 3.406143 18 H 6.163615 6.021621 7.223700 6.133358 3.896882 19 H 5.140558 5.264950 6.183444 4.705535 3.405092 20 H 3.024902 3.511193 3.950686 2.471960 2.154168 21 H 2.137446 2.489511 2.471693 3.061465 2.114236 11 12 13 14 15 11 C 0.000000 12 C 1.389985 0.000000 13 C 2.412477 1.392005 0.000000 14 C 2.773887 2.401200 1.389704 0.000000 15 C 2.394310 2.770265 2.410373 1.392238 0.000000 16 H 3.379985 3.855332 3.389708 2.145416 1.085089 17 H 3.857783 3.386736 2.148974 1.083931 2.147660 18 H 3.395241 2.152469 1.083529 2.151084 3.394527 19 H 2.145182 1.083991 2.149790 3.385609 3.854231 20 H 1.084335 2.138422 3.388065 3.858111 3.382731 21 H 3.407119 4.541951 4.760420 3.941269 2.550063 16 17 18 19 20 16 H 0.000000 17 H 2.464715 0.000000 18 H 4.285980 2.481217 0.000000 19 H 4.939308 4.285855 2.480470 0.000000 20 H 4.283908 4.942033 4.281294 2.454652 0.000000 21 H 2.278179 4.602189 5.821774 5.504089 3.792032 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C7H6),X(C2H6)] Deg. of freedom 35 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 -0.662871 1.557886 0.000000 2 6 0 -0.210852 2.301563 1.267514 3 1 0 -0.561811 1.795351 2.169237 4 1 0 0.878964 2.364542 1.323581 5 1 0 -0.602869 3.322040 1.275075 6 6 0 -0.210852 2.301563 -1.267514 7 1 0 -0.561811 1.795351 -2.169237 8 1 0 -0.602869 3.322040 -1.275075 9 1 0 0.878964 2.364542 -1.323581 10 6 0 -0.210852 0.106314 -0.000000 11 6 0 1.144798 -0.236684 0.000000 12 6 0 1.548349 -1.566798 -0.000000 13 6 0 0.601529 -2.587196 -0.000000 14 6 0 -0.749777 -2.262774 -0.000000 15 6 0 -1.147382 -0.928519 -0.000000 16 1 0 -2.205127 -0.686460 -0.000000 17 1 0 -1.497582 -3.047435 -0.000000 18 1 0 0.915672 -3.624186 -0.000000 19 1 0 2.605155 -1.808042 0.000000 20 1 0 1.898645 0.542737 0.000000 21 1 0 -1.757882 1.547387 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3620376 1.0767290 0.9909744 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 C,11,B11,10,A10,1,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53752015 B2=1.09202964 B3=1.09307311 B4=1.09321054 B5=1.53752015 B6=1.09202964 B7=1.09321054 B8=1.09307311 B9=1.52032281 B10=1.39836792 B11=1.38998468 B12=1.39200502 B13=1.38970417 B14=1.39569648 B15=1.08508875 B16=1.08393125 B17=1.0835287 B18=1.08399114 B19=1.08433519 B20=1.09506195 A1=111.2246792 A2=111.3011493 A3=110.5964646 A4=111.05307813 A5=111.2246792 A6=110.5964646 A7=111.3011493 A8=111.98748478 A9=121.4952425 A10=121.0762697 A11=120.2643643 A12=119.3579512 A13=117.9466217 A14=119.2554551 A15=119.7837315 A16=120.2884572 A17=119.9991289 A18=119.0779854 A19=107.3745027 D1=120.1562151 D2=-120.2137977 D3=177.91810441 D4=-177.91810441 D5=-57.70430671 D6=61.92568049 D7=-56.06133727 D8=-62.75450648 D9=180. D10=0. D11=0. D12=0. D13=180. D14=180. D15=180. D16=180. D17=180. D18=60.80726821 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H12\BESSELMAN\04-Aug- 2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H12 isopr opylbenzene Cs\\0,1\C,0.,0.,0.0000000001\C,0.,0.,1.537520151\H,1.01795 50319,0.,1.9328634039\H,-0.5116020671,0.880567518,1.93460073\H,-0.5149 703285,-0.8843177039,1.9220940071\C,-1.4339405275,-0.0521265095,-0.552 3274436\H,-1.4361068013,-0.0892098906,-1.6437251094\H,-1.9574647097,-0 .9367551625,-0.1802201093\H,-2.0089714924,0.8261352455,-0.2476891431\C ,0.7870667332,1.1695732764,-0.5692150289\C,0.3998953978,2.4929805233,- 0.3365683662\C,1.1259915096,3.5557665906,-0.8612850835\C,2.259638969,3 .3176971439,-1.6331946289\C,2.6575443923,2.0080489332,-1.8735496308\C, 1.9258824546,0.9479930843,-1.3450820435\H,2.2454890292,-0.0706709883,- 1.5389705446\H,3.5383447194,1.8084425846,-2.4729285074\H,2.8259401836, 4.1458725561,-2.042416889\H,0.8062575577,4.5731988581,-0.6672784585\H, -0.4800873665,2.7005058659,0.2620520216\H,0.5097453738,-0.912353701,-0 .3270031451\\Version=ES64L-G16RevC.01\State=1-A'\HF=-350.2950854\RMSD= 3.601e-09\RMSF=5.432e-06\Dipole=-0.0720025,-0.1225606,0.0524612\Quadru pole=-0.101651,2.0807724,-1.9791214,-0.1493877,-2.4285227,-0.0403508\P G=CS [SG(C7H6),X(C2H6)]\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 39.9 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:03:26 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/146439/Gau-2720141.chk" ------------------------- C9H12 isopropylbenzene Cs ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0000000001 C,0,0.,0.,1.537520151 H,0,1.0179550319,0.,1.9328634039 H,0,-0.5116020671,0.880567518,1.93460073 H,0,-0.5149703285,-0.8843177039,1.9220940071 C,0,-1.4339405275,-0.0521265095,-0.5523274436 H,0,-1.4361068013,-0.0892098906,-1.6437251094 H,0,-1.9574647097,-0.9367551625,-0.1802201093 H,0,-2.0089714924,0.8261352455,-0.2476891431 C,0,0.7870667332,1.1695732764,-0.5692150289 C,0,0.3998953978,2.4929805233,-0.3365683662 C,0,1.1259915096,3.5557665906,-0.8612850835 C,0,2.259638969,3.3176971439,-1.6331946289 C,0,2.6575443923,2.0080489332,-1.8735496308 C,0,1.9258824546,0.9479930843,-1.3450820435 H,0,2.2454890292,-0.0706709883,-1.5389705446 H,0,3.5383447194,1.8084425846,-2.4729285074 H,0,2.8259401836,4.1458725561,-2.042416889 H,0,0.8062575577,4.5731988581,-0.6672784585 H,0,-0.4800873665,2.7005058659,0.2620520216 H,0,0.5097453738,-0.912353701,-0.3270031451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5375 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5203 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.092 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0931 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0932 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.092 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.3984 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.3957 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.39 calculate D2E/DX2 analytically ! ! R14 R(11,20) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.392 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.084 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3922 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0839 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.0531 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.9875 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 107.3745 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 111.9875 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 107.3745 calculate D2E/DX2 analytically ! ! A6 A(10,1,21) 106.7472 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2247 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3011 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.5965 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.7449 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.165 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.6611 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.2247 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.5965 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.3011 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.165 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7449 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.6611 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 121.4952 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 120.5581 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 117.9466 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 121.0763 calculate D2E/DX2 analytically ! ! A23 A(10,11,20) 119.8457 calculate D2E/DX2 analytically ! ! A24 A(12,11,20) 119.078 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 120.2644 calculate D2E/DX2 analytically ! ! A26 A(11,12,19) 119.7365 calculate D2E/DX2 analytically ! ! A27 A(13,12,19) 119.9991 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 119.358 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 120.2885 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 120.3536 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 120.094 calculate D2E/DX2 analytically ! ! A32 A(13,14,17) 120.1222 calculate D2E/DX2 analytically ! ! A33 A(15,14,17) 119.7837 calculate D2E/DX2 analytically ! ! A34 A(10,15,14) 121.2607 calculate D2E/DX2 analytically ! ! A35 A(10,15,16) 119.2555 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 119.4838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 177.9181 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.9257 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 57.7043 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -56.0613 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 64.0949 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -176.2751 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 60.8073 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,4) -179.0365 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,5) -59.4065 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -177.9181 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -57.7043 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 61.9257 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 56.0613 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 176.2751 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -64.0949 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,7) -60.8073 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,8) 59.4065 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,9) 179.0365 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -62.7545 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,15) 117.2455 calculate D2E/DX2 analytically ! ! D21 D(6,1,10,11) 62.7545 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,15) -117.2455 calculate D2E/DX2 analytically ! ! D23 D(21,1,10,11) 180.0 calculate D2E/DX2 analytically ! ! D24 D(21,1,10,15) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,10,11,20) 0.0 calculate D2E/DX2 analytically ! ! D27 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,20) 180.0 calculate D2E/DX2 analytically ! ! D29 D(1,10,15,14) 180.0 calculate D2E/DX2 analytically ! ! D30 D(1,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,10,15,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(11,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,19) 180.0 calculate D2E/DX2 analytically ! ! D35 D(20,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,19) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D39 D(19,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,17) 180.0 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D47 D(17,14,15,10) 180.0 calculate D2E/DX2 analytically ! ! D48 D(17,14,15,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.000000 0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.537520 3 1 0 1.017955 -0.000000 1.932863 4 1 0 -0.511602 0.880568 1.934601 5 1 0 -0.514970 -0.884318 1.922094 6 6 0 -1.433941 -0.052127 -0.552327 7 1 0 -1.436107 -0.089210 -1.643725 8 1 0 -1.957465 -0.936755 -0.180220 9 1 0 -2.008971 0.826135 -0.247689 10 6 0 0.787067 1.169573 -0.569215 11 6 0 0.399895 2.492981 -0.336568 12 6 0 1.125992 3.555767 -0.861285 13 6 0 2.259639 3.317697 -1.633195 14 6 0 2.657544 2.008049 -1.873550 15 6 0 1.925882 0.947993 -1.345082 16 1 0 2.245489 -0.070671 -1.538971 17 1 0 3.538345 1.808443 -2.472929 18 1 0 2.825940 4.145873 -2.042417 19 1 0 0.806258 4.573199 -0.667278 20 1 0 -0.480087 2.700506 0.262052 21 1 0 0.509745 -0.912354 -0.327003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537520 0.000000 3 H 2.184535 1.092030 0.000000 4 H 2.186279 1.093073 1.764921 0.000000 5 H 2.177535 1.093211 1.769744 1.764933 0.000000 6 C 1.537520 2.535028 3.491516 2.811661 2.767636 7 H 2.184535 3.491516 4.338475 3.820941 3.767725 8 H 2.177535 2.767636 3.767725 3.140963 2.550150 9 H 2.186279 2.811661 3.820941 2.647162 3.140963 10 C 1.520323 2.534898 2.771571 2.835341 3.481435 11 C 2.547184 3.144372 3.427429 2.930685 4.164694 12 C 3.827943 4.434591 4.523540 4.201831 5.491293 13 C 4.333637 5.115322 5.026496 5.133083 6.164046 14 C 3.821648 4.767620 4.605355 5.081015 5.730405 15 C 2.533172 3.594038 3.530998 4.086832 4.470969 16 H 2.723168 3.809463 3.683133 4.535648 4.501236 17 H 4.680355 5.645710 5.388305 6.057172 6.557175 18 H 5.417164 6.163615 6.021621 6.133358 7.223700 19 H 4.691424 5.140558 5.264950 4.705535 6.183444 20 H 2.755338 3.024902 3.511193 2.471960 3.950686 21 H 1.095062 2.137446 2.489511 3.061465 2.471693 6 7 8 9 10 6 C 0.000000 7 H 1.092030 0.000000 8 H 1.093211 1.769744 0.000000 9 H 1.093073 1.764921 1.764933 0.000000 10 C 2.534898 2.771571 3.481435 2.835341 0.000000 11 C 3.144372 3.427429 4.164694 2.930685 1.398368 12 C 4.434591 4.523540 5.491293 4.201831 2.427775 13 C 5.115322 5.026496 6.164046 5.133083 2.813353 14 C 4.767620 4.605355 5.730405 5.081015 2.429612 15 C 3.594038 3.530998 4.470969 4.086832 1.395696 16 H 3.809463 3.683133 4.501236 4.535648 2.146073 17 H 5.645710 5.388305 6.557175 6.057172 3.406143 18 H 6.163615 6.021621 7.223700 6.133358 3.896882 19 H 5.140558 5.264950 6.183444 4.705535 3.405092 20 H 3.024902 3.511193 3.950686 2.471960 2.154168 21 H 2.137446 2.489511 2.471693 3.061465 2.114236 11 12 13 14 15 11 C 0.000000 12 C 1.389985 0.000000 13 C 2.412477 1.392005 0.000000 14 C 2.773887 2.401200 1.389704 0.000000 15 C 2.394310 2.770265 2.410373 1.392238 0.000000 16 H 3.379985 3.855332 3.389708 2.145416 1.085089 17 H 3.857783 3.386736 2.148974 1.083931 2.147660 18 H 3.395241 2.152469 1.083529 2.151084 3.394527 19 H 2.145182 1.083991 2.149790 3.385609 3.854231 20 H 1.084335 2.138422 3.388065 3.858111 3.382731 21 H 3.407119 4.541951 4.760420 3.941269 2.550063 16 17 18 19 20 16 H 0.000000 17 H 2.464715 0.000000 18 H 4.285980 2.481217 0.000000 19 H 4.939308 4.285855 2.480470 0.000000 20 H 4.283908 4.942033 4.281294 2.454652 0.000000 21 H 2.278179 4.602189 5.821774 5.504089 3.792032 21 21 H 0.000000 Stoichiometry C9H12 Framework group CS[SG(C7H6),X(C2H6)] Deg. of freedom 35 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 -0.662871 1.557886 0.000000 2 6 0 -0.210852 2.301563 1.267514 3 1 0 -0.561811 1.795351 2.169237 4 1 0 0.878964 2.364542 1.323581 5 1 0 -0.602869 3.322040 1.275075 6 6 0 -0.210852 2.301563 -1.267514 7 1 0 -0.561811 1.795351 -2.169237 8 1 0 -0.602869 3.322040 -1.275075 9 1 0 0.878964 2.364542 -1.323581 10 6 0 -0.210852 0.106314 0.000000 11 6 0 1.144798 -0.236684 0.000000 12 6 0 1.548349 -1.566798 -0.000000 13 6 0 0.601529 -2.587196 -0.000000 14 6 0 -0.749777 -2.262774 -0.000000 15 6 0 -1.147382 -0.928519 -0.000000 16 1 0 -2.205127 -0.686460 -0.000000 17 1 0 -1.497582 -3.047435 -0.000000 18 1 0 0.915672 -3.624186 -0.000000 19 1 0 2.605155 -1.808042 -0.000000 20 1 0 1.898645 0.542737 0.000000 21 1 0 -1.757882 1.547387 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3620376 1.0767290 0.9909744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 224 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 208 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 315 basis functions, 474 primitive gaussians, 333 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5244016964 Hartrees. NAtoms= 21 NActive= 21 NUniq= 17 SFac= 1.53D+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= 315 RedAO= T EigKep= 2.42D-06 NBF= 208 107 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 208 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146439/Gau-2720141.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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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) = -350.295085414 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 315 NBasis= 315 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 315 NOA= 33 NOB= 33 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.21772507D+03 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. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.72D-14 1.85D-09 XBig12= 1.31D+02 6.68D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.72D-14 1.85D-09 XBig12= 2.97D+01 1.31D+00. 54 vectors produced by pass 2 Test12= 1.72D-14 1.85D-09 XBig12= 3.64D-01 1.10D-01. 54 vectors produced by pass 3 Test12= 1.72D-14 1.85D-09 XBig12= 1.40D-03 5.18D-03. 54 vectors produced by pass 4 Test12= 1.72D-14 1.85D-09 XBig12= 3.97D-06 2.48D-04. 44 vectors produced by pass 5 Test12= 1.72D-14 1.85D-09 XBig12= 6.42D-09 6.66D-06. 12 vectors produced by pass 6 Test12= 1.72D-14 1.85D-09 XBig12= 9.95D-12 4.65D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.85D-09 XBig12= 1.73D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 329 with 54 vectors. Isotropic polarizability for W= 0.000000 105.67 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') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (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 -- -10.18106 -10.17874 -10.17303 -10.17265 -10.17087 Alpha occ. eigenvalues -- -10.17068 -10.17045 -10.16002 -10.16001 -0.86271 Alpha occ. eigenvalues -- -0.80474 -0.74777 -0.73348 -0.68758 -0.62378 Alpha occ. eigenvalues -- -0.60691 -0.56654 -0.51458 -0.47373 -0.45720 Alpha occ. eigenvalues -- -0.43812 -0.43191 -0.42019 -0.41811 -0.39063 Alpha occ. eigenvalues -- -0.38131 -0.36510 -0.35316 -0.34411 -0.32995 Alpha occ. eigenvalues -- -0.32761 -0.25608 -0.24779 Alpha virt. eigenvalues -- -0.01461 -0.01146 -0.00023 0.01398 0.01710 Alpha virt. eigenvalues -- 0.02871 0.03778 0.03893 0.04711 0.05944 Alpha virt. eigenvalues -- 0.06260 0.06684 0.06920 0.07176 0.09361 Alpha virt. eigenvalues -- 0.09811 0.10118 0.10522 0.10528 0.10971 Alpha virt. eigenvalues -- 0.12547 0.12745 0.14567 0.14581 0.15294 Alpha virt. eigenvalues -- 0.15343 0.16007 0.16177 0.17303 0.17585 Alpha virt. eigenvalues -- 0.17919 0.19552 0.20073 0.20105 0.20699 Alpha virt. eigenvalues -- 0.21004 0.21516 0.21895 0.22208 0.22578 Alpha virt. eigenvalues -- 0.23049 0.23172 0.23853 0.24644 0.24961 Alpha virt. eigenvalues -- 0.25396 0.25744 0.26941 0.27524 0.28240 Alpha virt. eigenvalues -- 0.29799 0.29820 0.30821 0.32507 0.33341 Alpha virt. eigenvalues -- 0.34916 0.35506 0.39620 0.40399 0.42054 Alpha virt. eigenvalues -- 0.42883 0.45740 0.48395 0.48620 0.49032 Alpha virt. eigenvalues -- 0.50678 0.51112 0.51416 0.52200 0.52642 Alpha virt. eigenvalues -- 0.54017 0.54041 0.54467 0.56729 0.58133 Alpha virt. eigenvalues -- 0.58486 0.58736 0.61783 0.62247 0.62548 Alpha virt. eigenvalues -- 0.62646 0.63433 0.64497 0.64920 0.65068 Alpha virt. eigenvalues -- 0.65889 0.67134 0.67515 0.68481 0.68801 Alpha virt. eigenvalues -- 0.69323 0.70211 0.72545 0.72769 0.74923 Alpha virt. eigenvalues -- 0.75655 0.76847 0.78283 0.78299 0.80260 Alpha virt. eigenvalues -- 0.80955 0.81237 0.82255 0.82704 0.83556 Alpha virt. eigenvalues -- 0.84950 0.85642 0.86261 0.88382 0.89917 Alpha virt. eigenvalues -- 0.91361 0.93548 0.95075 1.02050 1.02644 Alpha virt. eigenvalues -- 1.03069 1.06397 1.07116 1.09356 1.11071 Alpha virt. eigenvalues -- 1.15546 1.16453 1.17832 1.18818 1.20744 Alpha virt. eigenvalues -- 1.23506 1.24171 1.24436 1.26798 1.28558 Alpha virt. eigenvalues -- 1.30283 1.31298 1.31974 1.33203 1.33346 Alpha virt. eigenvalues -- 1.35002 1.37859 1.38329 1.39342 1.42231 Alpha virt. eigenvalues -- 1.45720 1.46946 1.48892 1.49007 1.50346 Alpha virt. eigenvalues -- 1.52966 1.54656 1.58181 1.58932 1.63426 Alpha virt. eigenvalues -- 1.63577 1.64058 1.69026 1.73109 1.77361 Alpha virt. eigenvalues -- 1.78603 1.81470 1.81523 1.86897 1.87216 Alpha virt. eigenvalues -- 1.90804 1.93181 1.94321 2.00861 2.04756 Alpha virt. eigenvalues -- 2.07424 2.07719 2.18392 2.19752 2.19916 Alpha virt. eigenvalues -- 2.23575 2.24016 2.29434 2.29718 2.32370 Alpha virt. eigenvalues -- 2.34010 2.34610 2.35656 2.38475 2.40434 Alpha virt. eigenvalues -- 2.41481 2.47535 2.51838 2.55544 2.59525 Alpha virt. eigenvalues -- 2.64395 2.65957 2.66868 2.67028 2.70190 Alpha virt. eigenvalues -- 2.73151 2.73648 2.75702 2.77119 2.77570 Alpha virt. eigenvalues -- 2.79502 2.81267 2.84824 2.85071 2.87256 Alpha virt. eigenvalues -- 2.89393 2.89845 2.92084 2.94190 2.99348 Alpha virt. eigenvalues -- 3.02239 3.06070 3.08348 3.12143 3.14492 Alpha virt. eigenvalues -- 3.14896 3.19270 3.20007 3.22968 3.24313 Alpha virt. eigenvalues -- 3.25578 3.27665 3.29553 3.29980 3.31330 Alpha virt. eigenvalues -- 3.32513 3.33332 3.37085 3.39065 3.40192 Alpha virt. eigenvalues -- 3.41205 3.45975 3.47248 3.49581 3.50164 Alpha virt. eigenvalues -- 3.53009 3.53447 3.55995 3.56605 3.57856 Alpha virt. eigenvalues -- 3.59510 3.59811 3.60032 3.62847 3.63820 Alpha virt. eigenvalues -- 3.66376 3.68058 3.69040 3.69561 3.74239 Alpha virt. eigenvalues -- 3.75544 3.75652 3.77513 3.80651 3.82599 Alpha virt. eigenvalues -- 3.85799 3.88289 3.89154 3.93758 3.95417 Alpha virt. eigenvalues -- 3.95823 3.97735 4.04731 4.10026 4.13597 Alpha virt. eigenvalues -- 4.21574 4.24044 4.26183 4.30041 4.32268 Alpha virt. eigenvalues -- 4.46287 4.49711 4.55058 4.59005 4.67480 Alpha virt. eigenvalues -- 4.83633 4.89657 5.30401 23.66399 23.88071 Alpha virt. eigenvalues -- 24.00971 24.02800 24.03872 24.05620 24.10869 Alpha virt. eigenvalues -- 24.12635 24.18100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321708 0.252974 -0.020319 -0.016264 -0.042412 0.252974 2 C 0.252974 5.273515 0.397074 0.432898 0.393512 -0.236684 3 H -0.020319 0.397074 0.560010 -0.030829 -0.027139 0.017244 4 H -0.016264 0.432898 -0.030829 0.566184 -0.032734 -0.011029 5 H -0.042412 0.393512 -0.027139 -0.032734 0.576382 -0.015404 6 C 0.252974 -0.236684 0.017244 -0.011029 -0.015404 5.273515 7 H -0.020319 0.017244 -0.000411 -0.000251 0.000010 0.397074 8 H -0.042412 -0.015404 0.000010 -0.000201 0.002292 0.393512 9 H -0.016264 -0.011029 -0.000251 0.003048 -0.000201 0.432898 10 C -0.296939 -0.050411 -0.011185 -0.051973 0.035238 -0.050411 11 C 0.127107 0.008857 -0.004110 -0.003915 0.000790 0.008857 12 C -0.088037 0.031113 -0.006906 0.019639 -0.001948 0.031113 13 C 0.022256 0.006336 0.001713 -0.001135 0.000030 0.006336 14 C -0.090390 -0.017920 -0.005331 0.001285 0.002195 -0.017920 15 C 0.046620 0.010858 0.016393 -0.000920 0.002209 0.010858 16 H -0.018711 0.000074 0.000242 0.000060 -0.000103 0.000074 17 H 0.004573 0.000005 0.000004 -0.000001 -0.000001 0.000005 18 H 0.001495 -0.000157 -0.000001 0.000001 0.000000 -0.000157 19 H -0.001362 0.000177 0.000004 0.000031 -0.000002 0.000177 20 H 0.034199 -0.007354 0.000057 0.000062 -0.000312 -0.007354 21 H 0.398207 -0.022003 -0.006671 0.008805 -0.007633 -0.022003 7 8 9 10 11 12 1 C -0.020319 -0.042412 -0.016264 -0.296939 0.127107 -0.088037 2 C 0.017244 -0.015404 -0.011029 -0.050411 0.008857 0.031113 3 H -0.000411 0.000010 -0.000251 -0.011185 -0.004110 -0.006906 4 H -0.000251 -0.000201 0.003048 -0.051973 -0.003915 0.019639 5 H 0.000010 0.002292 -0.000201 0.035238 0.000790 -0.001948 6 C 0.397074 0.393512 0.432898 -0.050411 0.008857 0.031113 7 H 0.560010 -0.027139 -0.030829 -0.011185 -0.004110 -0.006906 8 H -0.027139 0.576382 -0.032734 0.035238 0.000790 -0.001948 9 H -0.030829 -0.032734 0.566184 -0.051973 -0.003915 0.019639 10 C -0.011185 0.035238 -0.051973 5.825708 0.232671 0.226476 11 C -0.004110 0.000790 -0.003915 0.232671 6.015793 0.016668 12 C -0.006906 -0.001948 0.019639 0.226476 0.016668 5.432282 13 C 0.001713 0.000030 -0.001135 -0.408680 0.182390 0.272763 14 C -0.005331 0.002195 0.001285 0.343361 -0.373048 0.314520 15 C 0.016393 0.002209 -0.000920 -0.242824 -0.178016 -0.374669 16 H 0.000242 -0.000103 0.000060 -0.084965 0.003861 -0.003461 17 H 0.000004 -0.000001 -0.000001 0.011943 -0.013469 0.026198 18 H -0.000001 0.000000 0.000001 -0.006564 0.041648 -0.089026 19 H 0.000004 -0.000002 0.000031 0.039096 -0.070985 0.427584 20 H 0.000057 -0.000312 0.000062 -0.043161 0.339031 -0.059878 21 H -0.006671 -0.007633 0.008805 -0.111456 -0.044216 0.005072 13 14 15 16 17 18 1 C 0.022256 -0.090390 0.046620 -0.018711 0.004573 0.001495 2 C 0.006336 -0.017920 0.010858 0.000074 0.000005 -0.000157 3 H 0.001713 -0.005331 0.016393 0.000242 0.000004 -0.000001 4 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 5 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 6 C 0.006336 -0.017920 0.010858 0.000074 0.000005 -0.000157 7 H 0.001713 -0.005331 0.016393 0.000242 0.000004 -0.000001 8 H 0.000030 0.002195 0.002209 -0.000103 -0.000001 0.000000 9 H -0.001135 0.001285 -0.000920 0.000060 -0.000001 0.000001 10 C -0.408680 0.343361 -0.242824 -0.084965 0.011943 -0.006564 11 C 0.182390 -0.373048 -0.178016 0.003861 -0.013469 0.041648 12 C 0.272763 0.314520 -0.374669 -0.003461 0.026198 -0.089026 13 C 5.125789 0.252174 0.248794 0.026215 -0.066682 0.438086 14 C 0.252174 5.452918 -0.037832 -0.041314 0.414825 -0.077567 15 C 0.248794 -0.037832 6.354432 0.444530 -0.043025 0.027928 16 H 0.026215 -0.041314 0.444530 0.594401 -0.006318 -0.000445 17 H -0.066682 0.414825 -0.043025 -0.006318 0.596192 -0.005754 18 H 0.438086 -0.077567 0.027928 -0.000445 -0.005754 0.596270 19 H -0.079700 0.028758 -0.010412 0.000112 -0.000443 -0.005580 20 H 0.023844 -0.011738 0.070042 -0.000468 0.000111 -0.000473 21 H -0.002996 0.026986 0.052819 0.008348 -0.000110 -0.000005 19 20 21 1 C -0.001362 0.034199 0.398207 2 C 0.000177 -0.007354 -0.022003 3 H 0.000004 0.000057 -0.006671 4 H 0.000031 0.000062 0.008805 5 H -0.000002 -0.000312 -0.007633 6 C 0.000177 -0.007354 -0.022003 7 H 0.000004 0.000057 -0.006671 8 H -0.000002 -0.000312 -0.007633 9 H 0.000031 0.000062 0.008805 10 C 0.039096 -0.043161 -0.111456 11 C -0.070985 0.339031 -0.044216 12 C 0.427584 -0.059878 0.005072 13 C -0.079700 0.023844 -0.002996 14 C 0.028758 -0.011738 0.026986 15 C -0.010412 0.070042 0.052819 16 H 0.000112 -0.000468 0.008348 17 H -0.000443 0.000111 -0.000110 18 H -0.005580 -0.000473 -0.000005 19 H 0.596947 -0.006168 0.000030 20 H -0.006168 0.588762 -0.000142 21 H 0.000030 -0.000142 0.668228 Mulliken charges: 1 1 C 0.191316 2 C -0.463674 3 H 0.120402 4 H 0.117239 5 H 0.115230 6 C -0.463674 7 H 0.120402 8 H 0.115230 9 H 0.117239 10 C 0.671996 11 C -0.282679 12 C -0.190287 13 C -0.048143 14 C -0.162115 15 C -0.415467 16 H 0.077668 17 H 0.081945 18 H 0.080301 19 H 0.081703 20 H 0.081132 21 H 0.054237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245553 2 C -0.110803 6 C -0.110803 10 C 0.671996 11 C -0.201548 12 C -0.108584 13 C 0.032158 14 C -0.080170 15 C -0.337799 APT charges: 1 1 C 0.160564 2 C 0.033774 3 H -0.014259 4 H -0.009834 5 H -0.035735 6 C 0.033774 7 H -0.014259 8 H -0.035735 9 H -0.009834 10 C 0.043478 11 C -0.081071 12 C -0.002259 13 C -0.063134 14 C -0.008472 15 C -0.071566 16 H 0.026159 17 H 0.023711 18 H 0.028911 19 H 0.023041 20 H 0.032797 21 H -0.060051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100513 2 C -0.026054 6 C -0.026054 10 C 0.043478 11 C -0.048274 12 C 0.020783 13 C -0.034224 14 C 0.015239 15 C -0.045407 Electronic spatial extent (au): = 1325.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1380 Y= 0.3596 Z= 0.0000 Tot= 0.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5084 YY= -53.0393 ZZ= -60.1308 XY= -0.2646 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7178 YY= 2.1868 ZZ= -4.9046 XY= -0.2646 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0018 YYY= -10.3492 ZZZ= 0.0000 XYY= -0.9809 XXY= -2.8760 XXZ= 0.0000 XZZ= -1.8871 YZZ= 4.9742 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.2142 YYYY= -1205.5941 ZZZZ= -251.0383 XXXY= 65.6323 XXXZ= 0.0000 YYYX= 57.1180 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -258.6170 XXZZ= -111.1901 YYZZ= -272.4752 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 22.9764 N-N= 4.225244016964D+02 E-N=-1.656567235027D+03 KE= 3.486587971716D+02 Symmetry A' KE= 3.009042092049D+02 Symmetry A" KE= 4.775458796666D+01 Exact polarizability: 106.241 -3.820 132.234 -0.000 0.000 78.543 Approx polarizability: 179.156 -1.266 187.343 -0.000 -0.000 113.804 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 --- -2.1329 -0.0012 -0.0011 -0.0005 1.6058 5.1815 Low frequencies --- 38.7809 127.0431 209.7422 Diagonal vibrational polarizability: 0.8182835 1.2780851 6.3959324 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 -- 38.7583 127.0403 209.7422 Red. masses -- 2.9364 3.0359 2.1192 Frc consts -- 0.0026 0.0289 0.0549 IR Inten -- 0.0037 0.6060 0.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 0.00 0.00 -0.04 0.04 -0.01 -0.00 2 6 0.18 0.08 -0.04 0.11 -0.17 0.03 -0.10 0.08 -0.00 3 1 0.33 0.13 0.04 0.23 -0.32 -0.01 0.10 -0.05 0.00 4 1 0.19 0.12 -0.21 0.11 -0.13 -0.09 -0.11 0.41 -0.07 5 1 0.16 0.07 -0.04 0.07 -0.18 0.23 -0.41 -0.04 0.04 6 6 -0.18 -0.08 -0.04 -0.11 0.17 0.03 -0.10 0.08 0.00 7 1 -0.33 -0.13 0.04 -0.23 0.32 -0.01 0.10 -0.05 -0.00 8 1 -0.16 -0.07 -0.04 -0.07 0.18 0.23 -0.41 -0.04 -0.04 9 1 -0.19 -0.12 -0.21 -0.11 0.13 -0.09 -0.11 0.41 0.07 10 6 -0.00 0.00 0.06 0.00 0.00 -0.16 0.13 0.01 0.00 11 6 -0.00 0.00 0.17 0.00 -0.00 -0.09 0.11 -0.08 0.00 12 6 -0.00 0.00 0.12 0.00 -0.00 0.10 0.01 -0.12 0.00 13 6 0.00 0.00 -0.05 -0.00 -0.00 0.19 -0.06 -0.06 -0.00 14 6 0.00 -0.00 -0.16 -0.00 0.00 0.04 -0.03 0.03 -0.00 15 6 -0.00 -0.00 -0.11 0.00 0.00 -0.14 0.07 0.05 0.00 16 1 -0.00 -0.00 -0.19 0.00 0.00 -0.21 0.09 0.13 -0.00 17 1 0.00 -0.00 -0.29 -0.00 0.00 0.08 -0.09 0.09 -0.00 18 1 0.00 0.00 -0.09 -0.00 -0.00 0.37 -0.12 -0.08 -0.00 19 1 0.00 0.00 0.21 0.00 -0.00 0.19 -0.01 -0.20 -0.00 20 1 -0.00 0.00 0.30 0.00 -0.00 -0.12 0.17 -0.14 0.00 21 1 -0.00 0.00 0.23 0.00 -0.00 0.05 0.04 -0.14 -0.00 4 5 6 A" A' A' Frequencies -- 228.1353 260.2220 306.7973 Red. masses -- 1.0463 1.2162 2.6823 Frc consts -- 0.0321 0.0485 0.1488 IR Inten -- 0.0004 0.1235 0.0451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 0.01 0.00 2 6 -0.03 0.02 -0.00 0.06 -0.02 -0.01 0.04 0.18 -0.11 3 1 0.29 -0.20 0.00 0.42 -0.22 0.01 0.08 0.39 0.02 4 1 -0.05 0.39 -0.18 0.05 0.28 -0.27 0.04 0.17 -0.20 5 1 -0.38 -0.12 0.17 -0.22 -0.13 0.19 0.07 0.20 -0.32 6 6 0.03 -0.02 -0.00 0.06 -0.02 0.01 0.04 0.18 0.11 7 1 -0.29 0.20 0.00 0.42 -0.22 -0.01 0.08 0.39 -0.02 8 1 0.38 0.12 0.17 -0.22 -0.13 -0.19 0.07 0.20 0.32 9 1 0.05 -0.39 -0.18 0.05 0.28 0.27 0.04 0.17 0.20 10 6 -0.00 -0.00 0.01 -0.05 -0.01 -0.00 -0.07 -0.05 -0.00 11 6 -0.00 0.00 0.01 -0.05 0.03 0.00 -0.07 -0.05 -0.00 12 6 -0.00 0.00 -0.00 -0.01 0.04 0.00 -0.01 -0.04 -0.00 13 6 0.00 0.00 -0.01 0.01 0.02 0.00 0.05 -0.09 0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.04 -0.12 0.00 15 6 -0.00 -0.00 0.02 -0.04 -0.02 -0.00 -0.02 -0.12 -0.00 16 1 -0.00 -0.00 0.02 -0.04 -0.05 -0.00 -0.04 -0.19 -0.00 17 1 0.00 -0.00 0.01 0.03 -0.04 0.00 0.06 -0.14 0.00 18 1 0.00 0.00 -0.03 0.04 0.03 -0.00 0.09 -0.08 0.00 19 1 0.00 0.00 -0.01 -0.01 0.07 -0.00 0.01 0.02 -0.00 20 1 -0.00 0.00 0.01 -0.07 0.05 0.00 -0.08 -0.04 -0.00 21 1 -0.00 0.00 -0.02 -0.01 0.04 -0.00 -0.03 0.05 0.00 7 8 9 A" A" A' Frequencies -- 318.7834 414.9207 463.6813 Red. masses -- 3.1831 2.8594 2.8755 Frc consts -- 0.1906 0.2900 0.3643 IR Inten -- 0.1398 0.0205 0.2403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.15 0.00 0.00 0.00 0.12 0.17 -0.00 2 6 0.02 -0.16 -0.08 -0.00 0.00 0.00 0.00 0.07 0.18 3 1 0.02 -0.28 -0.16 -0.00 0.00 0.00 -0.12 -0.14 0.02 4 1 0.03 -0.24 -0.09 -0.00 -0.00 -0.00 -0.01 0.15 0.39 5 1 0.09 -0.13 0.08 -0.00 0.00 0.00 -0.11 0.03 0.33 6 6 -0.02 0.16 -0.08 0.00 -0.00 0.00 0.00 0.07 -0.18 7 1 -0.02 0.28 -0.16 0.00 -0.00 0.00 -0.12 -0.14 -0.02 8 1 -0.09 0.13 0.08 0.00 -0.00 0.00 -0.11 0.03 -0.33 9 1 -0.03 0.24 -0.09 0.00 0.00 -0.00 -0.01 0.15 -0.39 10 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.08 0.03 -0.00 11 6 -0.00 0.00 0.19 -0.00 -0.00 -0.21 -0.10 -0.05 0.00 12 6 0.00 0.00 0.07 0.00 -0.00 0.21 -0.02 -0.04 -0.00 13 6 0.00 0.00 -0.18 0.00 -0.00 -0.00 0.06 -0.10 -0.00 14 6 0.00 -0.00 0.06 0.00 -0.00 -0.20 0.06 -0.08 0.00 15 6 -0.00 -0.00 0.18 -0.00 -0.00 0.21 -0.02 -0.07 -0.00 16 1 -0.00 -0.00 0.29 -0.00 -0.00 0.45 -0.04 -0.18 -0.00 17 1 0.00 -0.00 0.07 0.00 -0.00 -0.46 0.06 -0.09 0.00 18 1 0.00 0.00 -0.43 0.00 -0.00 -0.02 0.09 -0.09 -0.00 19 1 0.00 0.00 0.09 -0.00 -0.00 0.45 0.00 0.06 -0.00 20 1 -0.00 0.00 0.32 -0.00 0.00 -0.46 -0.09 -0.05 0.00 21 1 0.00 -0.00 -0.16 0.00 0.00 -0.00 0.12 0.27 0.00 10 11 12 A" A' A' Frequencies -- 548.4924 568.7670 637.5910 Red. masses -- 2.8253 2.9414 6.3909 Frc consts -- 0.5008 0.5606 1.5307 IR Inten -- 14.8788 0.1939 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.25 -0.15 0.00 -0.03 0.01 0.00 2 6 -0.01 -0.06 -0.06 0.00 0.01 0.00 -0.02 -0.01 -0.03 3 1 0.02 -0.16 -0.10 -0.16 0.10 -0.01 0.00 -0.01 -0.02 4 1 -0.00 -0.12 -0.08 -0.02 0.27 0.29 -0.01 -0.02 -0.06 5 1 0.03 -0.05 0.07 -0.23 -0.07 -0.27 -0.01 -0.01 -0.02 6 6 0.01 0.06 -0.06 0.00 0.01 -0.00 -0.02 -0.01 0.03 7 1 -0.02 0.16 -0.10 -0.16 0.10 0.01 0.00 -0.01 0.02 8 1 -0.03 0.05 0.07 -0.23 -0.07 0.27 -0.01 -0.01 0.02 9 1 0.00 0.12 -0.08 -0.02 0.27 -0.29 -0.01 -0.02 0.06 10 6 -0.00 -0.00 0.28 -0.00 -0.15 -0.00 -0.14 -0.03 0.00 11 6 -0.00 -0.00 0.05 0.00 0.03 -0.00 -0.13 -0.29 -0.00 12 6 0.00 -0.00 -0.13 0.05 0.09 -0.00 0.30 -0.18 0.00 13 6 0.00 -0.00 0.19 -0.03 0.16 0.00 0.14 0.03 -0.00 14 6 0.00 0.00 -0.13 -0.08 -0.01 -0.00 0.16 0.32 0.00 15 6 -0.00 0.00 0.05 -0.15 -0.05 -0.00 -0.26 0.18 -0.00 16 1 -0.00 -0.00 -0.25 -0.13 0.03 -0.00 -0.29 0.01 -0.00 17 1 0.00 0.00 -0.51 0.04 -0.13 -0.00 0.27 0.21 0.00 18 1 -0.00 -0.00 0.22 0.00 0.17 0.00 -0.28 -0.09 -0.00 19 1 0.00 0.00 -0.51 0.04 0.02 0.00 0.34 -0.01 0.00 20 1 -0.00 -0.00 -0.27 -0.14 0.16 0.00 -0.24 -0.18 -0.00 21 1 0.00 -0.00 -0.11 0.25 -0.09 -0.00 -0.03 0.04 0.00 13 14 15 A" A' A" Frequencies -- 712.6916 751.9891 776.9727 Red. masses -- 1.5992 3.7895 2.0387 Frc consts -- 0.4786 1.2626 0.7251 IR Inten -- 46.9243 1.0616 24.1200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.17 0.08 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.08 0.10 -0.01 -0.02 -0.03 3 1 -0.01 0.01 0.00 0.14 0.02 0.13 0.01 -0.07 -0.05 4 1 -0.00 0.02 0.01 0.02 -0.13 -0.12 -0.01 -0.07 -0.06 5 1 -0.01 -0.00 -0.02 0.20 0.15 0.32 0.03 -0.00 0.06 6 6 -0.00 0.00 -0.00 -0.00 0.08 -0.10 0.01 0.02 -0.03 7 1 0.01 -0.01 0.00 0.14 0.02 -0.13 -0.01 0.07 -0.05 8 1 0.01 0.00 -0.02 0.20 0.15 -0.32 -0.03 0.00 0.06 9 1 0.00 -0.02 0.01 0.02 -0.13 0.12 0.01 0.07 -0.06 10 6 -0.00 0.00 -0.08 0.04 -0.12 -0.00 0.00 -0.00 0.23 11 6 -0.00 -0.00 0.06 0.19 -0.02 0.00 0.00 0.00 -0.10 12 6 0.00 -0.00 -0.13 0.21 -0.04 -0.00 0.00 -0.00 0.02 13 6 0.00 0.00 0.06 -0.05 0.17 0.00 -0.00 0.00 -0.14 14 6 0.00 0.00 -0.14 -0.15 -0.11 -0.00 -0.00 -0.00 0.01 15 6 -0.00 0.00 0.06 -0.12 -0.10 0.00 -0.00 -0.00 -0.09 16 1 -0.00 0.00 0.50 -0.10 0.03 -0.00 -0.00 -0.00 -0.01 17 1 0.00 0.00 0.21 0.03 -0.28 -0.00 -0.00 -0.00 0.55 18 1 -0.00 -0.00 0.60 -0.08 0.16 -0.00 -0.00 0.00 0.51 19 1 0.00 -0.00 0.21 0.15 -0.30 -0.00 0.00 -0.00 0.54 20 1 -0.00 -0.00 0.50 0.11 0.07 -0.00 0.00 0.00 -0.03 21 1 -0.00 -0.00 0.01 -0.16 0.01 0.00 -0.00 -0.00 -0.05 16 17 18 A" A' A" Frequencies -- 852.7575 894.2867 921.8870 Red. masses -- 1.2492 2.5828 1.4268 Frc consts -- 0.5352 1.2170 0.7144 IR Inten -- 0.0006 0.5362 1.4589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.08 0.21 -0.00 -0.00 -0.00 -0.03 2 6 -0.00 0.00 0.00 -0.03 -0.03 -0.19 0.03 0.02 0.01 3 1 0.01 0.00 0.01 -0.20 -0.34 -0.42 -0.07 -0.02 -0.05 4 1 -0.00 -0.01 -0.02 -0.04 -0.08 0.05 0.02 0.07 0.15 5 1 0.00 0.00 0.00 -0.07 -0.05 0.08 -0.06 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.03 -0.03 0.19 -0.03 -0.02 0.01 7 1 -0.01 -0.00 0.01 -0.20 -0.34 0.42 0.07 0.02 -0.05 8 1 -0.00 -0.00 0.00 -0.07 -0.05 -0.08 0.06 0.01 0.00 9 1 0.00 0.01 -0.02 -0.04 -0.08 -0.05 -0.02 -0.07 0.15 10 6 -0.00 -0.00 -0.00 -0.01 0.04 -0.00 -0.00 -0.00 -0.07 11 6 -0.00 0.00 0.08 0.05 0.00 0.00 -0.00 0.00 0.10 12 6 -0.00 0.00 0.07 0.07 -0.02 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.09 14 6 -0.00 0.00 -0.07 -0.05 -0.08 -0.00 0.00 0.00 -0.01 15 6 0.00 -0.00 -0.07 -0.04 -0.03 0.00 0.00 0.00 0.10 16 1 0.00 -0.00 0.51 -0.05 -0.03 -0.00 0.00 0.00 -0.55 17 1 -0.00 0.00 0.48 0.01 -0.15 0.00 0.00 0.00 0.05 18 1 -0.00 0.00 -0.00 0.03 0.03 0.00 -0.00 -0.00 0.56 19 1 -0.00 0.00 -0.49 0.05 -0.09 -0.00 -0.00 -0.00 0.01 20 1 -0.00 0.00 -0.50 0.06 -0.00 -0.00 -0.00 0.00 -0.52 21 1 0.00 -0.00 -0.03 0.07 0.31 -0.00 -0.00 -0.00 0.10 19 20 21 A" A" A" Frequencies -- 934.1914 961.6581 975.9796 Red. masses -- 1.1950 1.5332 1.3766 Frc consts -- 0.6144 0.8354 0.7725 IR Inten -- 0.9947 0.0123 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.00 -0.00 -0.12 -0.00 0.00 -0.01 2 6 0.07 0.04 -0.02 -0.01 0.12 0.05 -0.00 0.01 0.01 3 1 -0.24 -0.21 -0.28 0.09 -0.17 -0.07 0.02 -0.01 0.01 4 1 0.03 0.13 0.42 0.02 -0.19 -0.05 0.00 -0.02 -0.02 5 1 -0.14 -0.04 0.12 0.22 0.20 0.48 0.04 0.02 0.05 6 6 -0.07 -0.04 -0.02 0.01 -0.12 0.05 0.00 -0.01 0.01 7 1 0.24 0.21 -0.28 -0.09 0.17 -0.07 -0.02 0.01 0.01 8 1 0.14 0.04 0.12 -0.22 -0.20 0.48 -0.04 -0.02 0.05 9 1 -0.03 -0.13 0.42 -0.02 0.19 -0.05 -0.00 0.02 -0.02 10 6 0.00 -0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.09 12 6 0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.09 13 6 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.10 15 6 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.00 0.09 16 1 0.00 0.00 0.13 -0.00 -0.00 0.05 -0.00 0.00 -0.48 17 1 0.00 -0.00 0.03 0.00 0.00 -0.05 0.00 -0.00 0.52 18 1 -0.00 -0.00 -0.14 0.00 -0.00 -0.03 0.00 -0.00 -0.05 19 1 0.00 0.00 -0.03 -0.00 -0.00 0.09 -0.00 -0.00 -0.48 20 1 -0.00 0.00 0.12 0.00 -0.00 -0.04 0.00 0.00 0.48 21 1 0.00 -0.00 0.33 -0.00 -0.00 -0.36 -0.00 0.00 -0.05 22 23 24 A" A' A' Frequencies -- 994.2478 1019.6020 1048.5787 Red. masses -- 1.2885 5.8260 2.3810 Frc consts -- 0.7505 3.5685 1.5425 IR Inten -- 0.0726 0.3031 8.6811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.02 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.02 -0.03 0.01 3 1 0.00 -0.01 -0.01 0.00 -0.08 -0.06 -0.01 0.08 0.06 4 1 -0.00 -0.01 -0.00 -0.01 -0.07 -0.04 0.01 0.08 0.04 5 1 0.01 0.01 0.03 0.05 0.04 0.12 -0.06 -0.05 -0.13 6 6 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.02 -0.03 -0.01 7 1 -0.00 0.01 -0.01 0.00 -0.08 0.06 -0.01 0.08 -0.06 8 1 -0.01 -0.01 0.03 0.05 0.04 -0.12 -0.06 -0.05 0.13 9 1 0.00 0.01 -0.00 -0.01 -0.07 0.04 0.01 0.08 -0.04 10 6 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.03 0.05 0.00 11 6 0.00 0.00 -0.04 -0.27 -0.28 -0.00 -0.08 0.02 -0.00 12 6 0.00 -0.00 0.09 0.01 -0.01 0.00 0.22 0.02 -0.00 13 6 0.00 -0.00 -0.09 -0.10 0.37 -0.00 0.02 -0.11 0.00 14 6 -0.00 0.00 0.08 -0.02 -0.02 -0.00 -0.18 -0.09 -0.00 15 6 -0.00 0.00 -0.03 0.36 -0.09 0.00 0.09 0.05 0.00 16 1 -0.00 0.00 0.24 0.38 -0.05 -0.00 0.15 0.34 -0.00 17 1 -0.00 0.00 -0.49 0.02 -0.03 0.00 -0.47 0.17 0.00 18 1 -0.00 -0.00 0.56 -0.08 0.39 0.00 -0.03 -0.14 0.00 19 1 0.00 -0.00 -0.53 -0.01 0.00 -0.00 0.30 0.33 0.00 20 1 0.00 0.00 0.29 -0.32 -0.26 0.00 -0.33 0.27 0.00 21 1 -0.00 0.00 -0.02 0.02 -0.14 -0.00 -0.02 0.10 -0.00 25 26 27 A' A' A" Frequencies -- 1070.0099 1107.1334 1118.1945 Red. masses -- 1.5939 1.5956 2.3357 Frc consts -- 1.0752 1.1523 1.7207 IR Inten -- 6.6246 7.7221 1.1643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.00 -0.03 0.03 0.00 0.00 -0.00 0.27 2 6 0.05 -0.05 0.01 0.01 -0.05 0.03 -0.08 0.03 -0.12 3 1 -0.09 0.13 0.06 -0.00 0.14 0.12 -0.01 -0.27 -0.25 4 1 0.02 0.21 0.16 0.00 0.10 -0.02 -0.06 -0.29 -0.17 5 1 -0.18 -0.13 -0.27 -0.08 -0.08 -0.22 0.07 0.08 0.26 6 6 0.05 -0.05 -0.01 0.01 -0.05 -0.03 0.08 -0.03 -0.12 7 1 -0.09 0.13 -0.06 -0.00 0.14 -0.12 0.01 0.27 -0.25 8 1 -0.18 -0.13 0.27 -0.08 -0.08 0.22 -0.07 -0.08 0.26 9 1 0.02 0.21 -0.16 0.00 0.10 0.02 0.06 0.29 -0.17 10 6 -0.08 0.04 0.00 0.00 0.10 -0.00 0.00 -0.00 -0.08 11 6 0.05 0.04 0.00 0.01 -0.10 0.00 -0.00 0.00 0.02 12 6 0.04 -0.05 -0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 6 -0.07 0.05 0.00 0.06 0.05 -0.00 -0.00 -0.00 -0.00 14 6 0.05 0.03 0.00 -0.04 -0.10 0.00 -0.00 0.00 0.00 15 6 0.07 -0.05 -0.00 -0.05 0.08 -0.00 0.00 -0.00 0.02 16 1 0.01 -0.32 0.00 -0.01 0.32 0.00 0.00 0.00 -0.09 17 1 0.05 0.03 0.00 0.17 -0.30 0.00 -0.00 0.00 -0.01 18 1 -0.30 -0.02 -0.00 0.44 0.17 0.00 -0.00 -0.00 0.01 19 1 -0.03 -0.33 0.00 -0.02 0.09 -0.00 0.00 0.00 -0.01 20 1 0.06 0.04 -0.00 0.33 -0.41 0.00 -0.00 0.00 -0.06 21 1 -0.09 0.43 0.00 -0.03 0.15 0.00 0.00 -0.00 0.45 28 29 30 A' A' A' Frequencies -- 1171.8578 1182.4241 1205.8413 Red. masses -- 1.9172 1.1327 1.1413 Frc consts -- 1.5512 0.9331 0.9777 IR Inten -- 0.5733 0.0981 0.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.07 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 2 6 -0.09 -0.05 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 1 0.19 0.13 0.24 -0.01 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.06 -0.10 -0.38 0.00 0.01 0.01 0.00 0.01 0.01 5 1 0.15 0.03 -0.17 -0.01 -0.01 -0.01 0.01 0.00 0.01 6 6 -0.09 -0.05 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.19 0.13 -0.24 -0.01 0.00 0.00 0.00 -0.00 0.00 8 1 0.15 0.03 0.17 -0.01 -0.01 0.01 0.01 0.00 -0.01 9 1 -0.06 -0.10 0.38 0.00 0.01 -0.01 0.00 0.01 -0.01 10 6 -0.01 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 11 6 -0.03 0.05 -0.00 -0.01 0.01 0.00 -0.04 0.04 0.00 12 6 0.04 -0.04 0.00 -0.01 -0.05 -0.00 -0.01 -0.05 -0.00 13 6 -0.01 0.01 -0.00 0.07 0.02 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.03 0.00 -0.04 0.04 -0.00 0.04 -0.03 0.00 15 6 -0.01 -0.03 0.00 -0.01 -0.01 -0.00 0.01 0.06 -0.00 16 1 -0.09 -0.36 -0.00 -0.04 -0.16 -0.00 0.11 0.49 0.00 17 1 0.05 -0.08 -0.00 -0.37 0.35 0.00 0.35 -0.32 -0.00 18 1 -0.15 -0.03 0.00 0.65 0.19 -0.00 0.01 -0.00 -0.00 19 1 0.01 -0.22 -0.00 -0.11 -0.46 0.00 -0.11 -0.48 0.00 20 1 -0.06 0.09 0.00 -0.12 0.11 0.00 -0.37 0.36 -0.00 21 1 0.17 -0.18 0.00 -0.01 0.02 -0.00 -0.01 0.01 0.00 31 32 33 A' A' A" Frequencies -- 1231.1261 1305.8625 1347.8109 Red. masses -- 2.1813 3.1812 1.3098 Frc consts -- 1.9479 3.1962 1.4018 IR Inten -- 1.1566 3.2403 2.2232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.15 -0.00 -0.10 0.15 -0.00 -0.00 0.00 -0.14 2 6 0.06 0.05 -0.01 0.05 -0.05 0.00 -0.06 -0.00 0.03 3 1 -0.08 -0.13 -0.16 -0.13 0.12 0.03 0.09 0.03 0.10 4 1 0.05 -0.03 0.22 0.03 0.19 0.08 -0.04 -0.02 -0.14 5 1 -0.07 -0.00 0.14 -0.09 -0.10 -0.13 0.13 0.07 0.00 6 6 0.06 0.05 0.01 0.05 -0.05 -0.00 0.06 0.00 0.03 7 1 -0.08 -0.13 0.16 -0.13 0.12 -0.03 -0.09 -0.03 0.10 8 1 -0.07 -0.00 -0.14 -0.09 -0.10 0.13 -0.13 -0.07 0.00 9 1 0.05 -0.03 -0.22 0.03 0.19 -0.08 0.04 0.02 -0.14 10 6 -0.02 0.23 -0.00 0.27 -0.00 -0.00 -0.00 -0.00 0.01 11 6 -0.04 0.04 0.00 -0.09 0.04 -0.00 0.00 -0.00 0.00 12 6 0.06 -0.05 0.00 -0.07 -0.11 0.00 0.00 0.00 -0.00 13 6 0.01 0.02 -0.00 0.10 0.02 -0.00 -0.00 -0.00 0.00 14 6 -0.04 -0.06 -0.00 -0.10 0.10 -0.00 0.00 -0.00 -0.00 15 6 -0.03 0.02 0.00 -0.07 -0.12 0.00 0.00 0.00 -0.00 16 1 -0.12 -0.33 -0.00 -0.08 -0.17 -0.00 -0.00 -0.00 0.02 17 1 0.12 -0.22 -0.00 0.20 -0.19 -0.00 -0.00 0.00 -0.00 18 1 -0.03 0.00 0.00 -0.13 -0.05 -0.00 0.00 0.00 0.00 19 1 0.03 -0.19 -0.00 0.05 0.41 -0.00 -0.00 -0.00 -0.00 20 1 0.11 -0.09 -0.00 -0.27 0.21 -0.00 -0.00 0.00 0.00 21 1 -0.03 -0.64 0.00 -0.09 -0.40 0.00 -0.00 -0.00 0.92 34 35 36 A' A' A" Frequencies -- 1349.6673 1388.0818 1400.1377 Red. masses -- 1.9503 1.3354 1.2129 Frc consts -- 2.0932 1.5160 1.4010 IR Inten -- 1.6087 2.0185 5.3557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.00 0.01 -0.11 -0.00 0.00 -0.00 0.01 2 6 -0.02 0.03 0.00 -0.03 0.02 -0.01 -0.03 -0.05 -0.08 3 1 0.05 -0.06 -0.01 0.10 -0.04 0.01 0.17 0.30 0.21 4 1 -0.01 -0.11 -0.04 -0.02 -0.10 0.02 -0.05 0.19 0.35 5 1 -0.01 0.02 0.02 0.02 0.04 0.06 0.17 0.04 0.37 6 6 -0.02 0.03 -0.00 -0.03 0.02 0.01 0.03 0.05 -0.08 7 1 0.05 -0.06 0.01 0.10 -0.04 -0.01 -0.17 -0.30 0.21 8 1 -0.01 0.02 -0.02 0.02 0.04 -0.06 -0.17 -0.04 0.37 9 1 -0.01 -0.11 0.04 -0.02 -0.10 -0.02 0.05 -0.19 0.35 10 6 0.00 0.03 0.00 0.06 0.04 0.00 0.00 0.00 -0.00 11 6 -0.09 0.12 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 12 6 -0.00 -0.09 0.00 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 13 6 0.13 0.04 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.06 0.06 -0.00 -0.05 0.03 -0.00 0.00 0.00 0.00 15 6 -0.01 -0.14 -0.00 0.01 0.03 0.00 0.00 -0.00 0.00 16 1 0.14 0.49 0.00 -0.07 -0.34 0.00 -0.00 -0.00 -0.01 17 1 -0.08 0.08 0.00 0.23 -0.24 0.00 0.00 -0.00 -0.00 18 1 -0.30 -0.09 -0.00 0.22 0.07 -0.00 0.00 0.00 -0.00 19 1 -0.01 -0.14 -0.00 0.07 0.30 -0.00 0.00 0.00 0.00 20 1 0.41 -0.36 0.00 -0.20 0.20 -0.00 -0.00 0.00 -0.01 21 1 0.02 0.43 0.00 0.00 0.68 0.00 -0.00 0.00 -0.01 37 38 39 A' A" A' Frequencies -- 1421.0127 1488.0831 1488.2972 Red. masses -- 1.2172 1.0434 2.0541 Frc consts -- 1.4481 1.3614 2.6808 IR Inten -- 3.8152 0.0032 7.3563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 0.00 2 6 -0.03 -0.05 -0.08 -0.03 0.03 -0.01 -0.00 -0.01 0.00 3 1 0.18 0.29 0.21 0.45 -0.22 0.04 -0.05 -0.02 -0.03 4 1 -0.05 0.21 0.34 -0.02 -0.20 0.35 -0.00 0.11 -0.03 5 1 0.20 0.05 0.35 -0.00 0.02 -0.29 0.09 0.03 0.00 6 6 -0.03 -0.05 0.08 0.03 -0.03 -0.01 -0.00 -0.01 -0.00 7 1 0.18 0.29 -0.21 -0.45 0.22 0.04 -0.05 -0.02 0.03 8 1 0.20 0.05 -0.35 0.00 -0.02 -0.29 0.09 0.03 -0.00 9 1 -0.05 0.21 -0.34 0.02 0.20 0.35 -0.00 0.11 0.03 10 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.15 -0.05 -0.00 11 6 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.02 0.10 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.12 0.00 13 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.12 -0.04 -0.00 14 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.13 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.07 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.14 0.17 -0.00 17 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.34 -0.21 -0.00 18 1 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.57 0.17 -0.00 19 1 -0.00 -0.03 0.00 0.00 0.00 0.00 0.17 0.33 -0.00 20 1 0.05 -0.05 0.00 0.00 -0.00 0.00 0.22 -0.07 -0.00 21 1 0.01 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.31 0.00 40 41 42 A" A' A' Frequencies -- 1491.0191 1503.1105 1508.1629 Red. masses -- 1.0466 1.0577 1.0780 Frc consts -- 1.3709 1.4080 1.4446 IR Inten -- 2.9919 9.1238 5.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.02 -0.03 0.00 -0.02 0.04 -0.00 2 6 -0.02 -0.02 0.02 -0.02 -0.01 0.02 -0.02 0.02 -0.01 3 1 -0.03 -0.25 -0.13 0.03 -0.30 -0.13 0.43 -0.16 0.07 4 1 -0.04 0.42 -0.01 -0.03 0.37 0.04 -0.02 -0.23 0.35 5 1 0.43 0.16 -0.16 0.42 0.16 -0.20 -0.07 -0.01 -0.28 6 6 0.02 0.02 0.02 -0.02 -0.01 -0.02 -0.02 0.02 0.01 7 1 0.03 0.25 -0.13 0.03 -0.30 0.13 0.43 -0.16 -0.07 8 1 -0.43 -0.16 -0.16 0.42 0.16 0.20 -0.07 -0.01 0.28 9 1 0.04 -0.42 -0.01 -0.03 0.37 -0.04 -0.02 -0.23 -0.35 10 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 12 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 13 6 0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 0.01 0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 16 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.10 -0.00 17 1 -0.00 0.00 -0.00 -0.03 0.02 0.00 -0.04 0.06 -0.00 18 1 -0.00 -0.00 -0.00 -0.06 -0.01 -0.00 0.02 0.02 -0.00 19 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.09 0.00 20 1 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.04 0.06 -0.00 21 1 -0.00 0.00 -0.09 -0.03 0.03 -0.00 -0.02 -0.13 0.00 43 44 45 A' A' A' Frequencies -- 1532.0147 1621.2047 1641.6965 Red. masses -- 2.0858 5.1903 5.3865 Frc consts -- 2.8844 8.0375 8.5535 IR Inten -- 13.7525 0.9439 7.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.00 0.03 0.02 -0.00 -0.01 0.03 0.00 2 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 1 -0.13 0.07 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 4 1 0.00 0.05 -0.10 0.00 -0.02 -0.02 0.00 -0.02 0.01 5 1 0.01 -0.00 0.11 -0.02 -0.00 0.01 -0.02 -0.00 -0.04 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.13 0.07 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.00 8 1 0.01 -0.00 -0.11 -0.02 -0.00 -0.01 -0.02 -0.00 0.04 9 1 0.00 0.05 0.10 0.00 -0.02 0.02 0.00 -0.02 -0.01 10 6 -0.04 0.13 -0.00 -0.27 -0.09 0.00 0.06 -0.20 0.00 11 6 0.11 -0.04 0.00 0.20 -0.04 0.00 -0.16 0.26 0.00 12 6 -0.07 -0.13 0.00 -0.17 -0.12 -0.00 0.01 -0.28 -0.00 13 6 -0.03 0.09 -0.00 0.34 0.10 0.00 -0.05 0.13 0.00 14 6 0.13 -0.07 0.00 -0.21 0.01 0.00 0.15 -0.23 0.00 15 6 -0.07 -0.09 0.00 0.15 0.15 -0.00 -0.00 0.30 -0.00 16 1 0.04 0.42 -0.00 0.05 -0.31 0.00 -0.16 -0.36 -0.00 17 1 -0.29 0.34 -0.00 0.03 -0.25 0.00 -0.29 0.18 -0.00 18 1 -0.03 0.12 -0.00 -0.47 -0.15 -0.00 -0.03 0.15 -0.00 19 1 0.06 0.46 -0.00 -0.11 0.22 0.00 0.16 0.31 0.00 20 1 -0.27 0.35 -0.00 -0.12 0.28 0.00 0.35 -0.23 -0.00 21 1 0.01 -0.01 0.00 0.03 -0.24 0.00 -0.01 0.00 -0.00 46 47 48 A' A" A' Frequencies -- 3013.0588 3019.2121 3023.3189 Red. masses -- 1.0837 1.0344 1.0352 Frc consts -- 5.7966 5.5555 5.5749 IR Inten -- 12.4887 27.1025 32.1605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 2 6 0.01 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 3 1 -0.00 -0.01 0.02 -0.12 -0.17 0.29 -0.12 -0.18 0.30 4 1 -0.16 -0.01 -0.01 0.42 0.02 0.01 0.41 0.02 0.01 5 1 -0.01 0.03 -0.00 -0.17 0.41 -0.01 -0.16 0.41 -0.01 6 6 0.01 -0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.03 7 1 -0.00 -0.01 -0.02 0.12 0.17 0.29 -0.12 -0.18 -0.30 8 1 -0.01 0.03 0.00 0.17 -0.41 -0.01 -0.16 0.41 0.01 9 1 -0.16 -0.01 0.01 -0.42 -0.02 0.01 0.41 0.02 -0.01 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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.02 0.01 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 21 1 0.97 0.01 -0.00 0.00 0.00 -0.00 0.08 -0.00 -0.00 49 50 51 A" A' A" Frequencies -- 3076.7616 3083.2501 3088.5586 Red. masses -- 1.1020 1.1011 1.1021 Frc consts -- 6.1465 6.1670 6.1940 IR Inten -- 0.0038 77.3382 20.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.05 0.04 -0.00 0.05 -0.04 0.01 0.03 0.04 -0.04 3 1 -0.03 -0.01 0.03 0.05 0.05 -0.10 -0.20 -0.29 0.50 4 1 0.50 0.03 0.02 -0.43 -0.03 -0.02 -0.27 -0.00 -0.02 5 1 0.17 -0.47 0.00 -0.19 0.49 0.00 0.09 -0.21 -0.01 6 6 0.05 -0.04 -0.00 0.05 -0.04 -0.01 -0.03 -0.04 -0.04 7 1 0.03 0.01 0.03 0.05 0.05 0.10 0.20 0.29 0.50 8 1 -0.17 0.47 0.00 -0.19 0.49 -0.00 -0.09 0.21 -0.01 9 1 -0.50 -0.03 0.02 -0.43 -0.03 0.02 0.27 0.00 -0.02 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 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.02 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.17 -0.00 -0.00 0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3090.7589 3149.4595 3154.5454 Red. masses -- 1.1015 1.0865 1.0862 Frc consts -- 6.1999 6.3494 6.3685 IR Inten -- 32.3712 8.9175 2.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.04 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.19 -0.28 0.48 -0.00 -0.00 0.00 -0.00 -0.00 0.01 4 1 -0.34 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.00 -0.00 5 1 0.07 -0.15 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.04 0.04 0.04 -0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 -0.28 -0.48 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 8 1 0.07 -0.15 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.34 -0.01 0.02 0.00 0.00 -0.00 -0.03 -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 0.01 0.01 -0.00 0.04 0.04 -0.00 12 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.01 0.00 13 6 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 14 6 0.00 -0.00 0.00 0.03 0.03 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.07 0.01 -0.00 0.03 -0.01 0.00 16 1 0.01 -0.00 -0.00 0.80 -0.18 0.00 -0.31 0.07 -0.00 17 1 -0.00 -0.00 -0.00 -0.31 -0.33 -0.00 0.01 0.01 -0.00 18 1 -0.00 0.00 0.00 -0.06 0.21 0.00 -0.07 0.23 0.00 19 1 -0.00 0.00 -0.00 0.19 -0.04 0.00 0.56 -0.13 0.00 20 1 0.02 0.03 -0.00 -0.10 -0.11 0.00 -0.49 -0.51 0.00 21 1 -0.13 -0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 55 56 57 A' A' A' Frequencies -- 3165.0173 3172.5630 3184.4614 Red. masses -- 1.0896 1.0934 1.0973 Frc consts -- 6.4306 6.4839 6.5559 IR Inten -- 6.9608 34.2849 15.1554 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 0.01 0.00 0.00 0.01 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 6 -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 1 0.01 0.00 -0.00 0.01 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 -0.03 -0.03 0.00 -0.02 -0.03 -0.00 0.01 0.01 -0.00 12 6 -0.01 0.01 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 13 6 0.01 -0.05 -0.00 0.01 -0.00 -0.00 0.02 -0.06 -0.00 14 6 0.02 0.03 0.00 -0.04 -0.04 0.00 -0.03 -0.03 -0.00 15 6 0.03 -0.01 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 16 1 -0.35 0.08 0.00 0.24 -0.06 -0.00 0.14 -0.03 -0.00 17 1 -0.30 -0.32 -0.00 0.42 0.44 -0.00 0.33 0.34 -0.00 18 1 -0.18 0.59 -0.00 -0.02 0.06 -0.00 -0.21 0.68 0.00 19 1 0.17 -0.04 -0.00 0.60 -0.14 -0.00 -0.45 0.10 0.00 20 1 0.35 0.36 -0.00 0.29 0.31 -0.00 -0.13 -0.14 0.00 21 1 -0.01 0.00 0.00 0.01 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 6 and mass 12.00000 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 -- 536.799830 1676.133215 1821.178343 X -0.151292 0.988489 0.000000 Y 0.988489 0.151292 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16135 0.05167 0.04756 Rotational constants (GHZ): 3.36204 1.07673 0.99097 Zero-point vibrational energy 483061.0 (Joules/Mol) 115.45434 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.76 182.78 301.77 328.24 374.40 (Kelvin) 441.41 458.66 596.98 667.13 789.16 818.33 917.35 1025.40 1081.94 1117.89 1226.93 1286.68 1326.39 1344.09 1383.61 1404.22 1430.50 1466.98 1508.67 1539.51 1592.92 1608.83 1686.04 1701.24 1734.94 1771.32 1878.84 1939.20 1941.87 1997.14 2014.49 2044.52 2141.02 2141.33 2145.24 2162.64 2169.91 2204.23 2332.55 2362.04 4335.12 4343.97 4349.88 4426.77 4436.11 4443.75 4446.91 4531.37 4538.69 4553.75 4564.61 4581.73 Zero-point correction= 0.183988 (Hartree/Particle) Thermal correction to Energy= 0.192683 Thermal correction to Enthalpy= 0.193627 Thermal correction to Gibbs Free Energy= 0.150282 Sum of electronic and zero-point Energies= -350.111097 Sum of electronic and thermal Energies= -350.102402 Sum of electronic and thermal Enthalpies= -350.101458 Sum of electronic and thermal Free Energies= -350.144804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.911 33.549 91.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 28.884 Vibrational 119.133 27.587 22.081 Vibration 1 0.594 1.981 5.322 Vibration 2 0.611 1.926 2.990 Vibration 3 0.642 1.826 2.046 Vibration 4 0.651 1.798 1.894 Vibration 5 0.668 1.745 1.660 Vibration 6 0.697 1.661 1.380 Vibration 7 0.705 1.638 1.316 Vibration 8 0.778 1.438 0.909 Vibration 9 0.821 1.331 0.755 Vibration 10 0.904 1.143 0.547 Vibration 11 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.750514D-69 -69.124641 -159.165368 Total V=0 0.319143D+16 15.503985 35.699244 Vib (Bot) 0.316622D-82 -82.499459 -189.962024 Vib (Bot) 1 0.533881D+01 0.727444 1.675002 Vib (Bot) 2 0.160591D+01 0.205720 0.473688 Vib (Bot) 3 0.947051D+00 -0.023627 -0.054403 Vib (Bot) 4 0.864041D+00 -0.063466 -0.146135 Vib (Bot) 5 0.746325D+00 -0.127072 -0.292594 Vib (Bot) 6 0.617485D+00 -0.209374 -0.482101 Vib (Bot) 7 0.590115D+00 -0.229064 -0.527439 Vib (Bot) 8 0.424824D+00 -0.371791 -0.856080 Vib (Bot) 9 0.365702D+00 -0.436873 -1.005938 Vib (Bot) 10 0.286529D+00 -0.542831 -1.249914 Vib (Bot) 11 0.270924D+00 -0.567153 -1.305918 Vib (V=0) 0.134638D+03 2.129167 4.902588 Vib (V=0) 1 0.586217D+01 0.768058 1.768520 Vib (V=0) 2 0.218194D+01 0.338843 0.780216 Vib (V=0) 3 0.157094D+01 0.196159 0.451672 Vib (V=0) 4 0.149828D+01 0.175594 0.404319 Vib (V=0) 5 0.139833D+01 0.145610 0.335280 Vib (V=0) 6 0.129454D+01 0.112114 0.258152 Vib (V=0) 7 0.127346D+01 0.104984 0.241735 Vib (V=0) 8 0.115611D+01 0.062998 0.145058 Vib (V=0) 9 0.111947D+01 0.049011 0.112851 Vib (V=0) 10 0.107628D+01 0.031925 0.073511 Vib (V=0) 11 0.106868D+01 0.028849 0.066427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517291D+08 7.713735 17.761532 Rotational 0.458229D+06 5.661082 13.035124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001634 0.000006467 -0.000001282 2 6 -0.000003289 0.000006858 -0.000002734 3 1 0.000001288 -0.000001011 0.000000249 4 1 0.000001777 -0.000004377 -0.000003299 5 1 0.000000579 -0.000001119 0.000000500 6 6 0.000001206 0.000007022 0.000003817 7 1 0.000000255 -0.000001049 -0.000001256 8 1 -0.000000232 -0.000001148 -0.000000682 9 1 0.000003818 -0.000004303 -0.000000323 10 6 0.000007675 -0.000019281 -0.000004785 11 6 -0.000004420 0.000022901 0.000002462 12 6 0.000001927 -0.000011278 -0.000001041 13 6 -0.000002615 -0.000007043 0.000001970 14 6 0.000004029 -0.000000459 -0.000002753 15 6 -0.000013253 0.000006068 0.000008942 16 1 0.000004130 -0.000000855 -0.000002812 17 1 -0.000000381 -0.000001303 0.000000294 18 1 -0.000000477 0.000000455 0.000000316 19 1 0.000000799 0.000001392 -0.000000583 20 1 -0.000005371 0.000004062 0.000003584 21 1 0.000000922 -0.000001999 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022901 RMS 0.000005432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019847 RMS 0.000003656 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 --- 0.00126 0.00243 0.00295 0.01600 0.01683 Eigenvalues --- 0.01729 0.02094 0.02313 0.02423 0.02589 Eigenvalues --- 0.02803 0.02900 0.04037 0.04444 0.04505 Eigenvalues --- 0.04565 0.04603 0.04723 0.05035 0.10902 Eigenvalues --- 0.11489 0.11831 0.11934 0.12220 0.12343 Eigenvalues --- 0.12635 0.12747 0.12791 0.14284 0.14907 Eigenvalues --- 0.16982 0.18337 0.18954 0.19419 0.19589 Eigenvalues --- 0.20295 0.27007 0.27314 0.28153 0.30246 Eigenvalues --- 0.32684 0.32914 0.33061 0.33108 0.33264 Eigenvalues --- 0.34057 0.34161 0.35042 0.35395 0.35404 Eigenvalues --- 0.35507 0.35703 0.40605 0.41049 0.45760 Eigenvalues --- 0.45973 0.50284 Angle between quadratic step and forces= 62.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90549 -0.00001 0.00000 -0.00002 -0.00002 2.90547 R2 2.90549 -0.00001 0.00000 -0.00002 -0.00002 2.90547 R3 2.87299 -0.00001 0.00000 -0.00004 -0.00004 2.87296 R4 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 R5 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R6 2.06561 -0.00001 0.00000 -0.00002 -0.00002 2.06559 R7 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R8 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R9 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R10 2.06561 -0.00001 0.00000 -0.00002 -0.00002 2.06559 R11 2.64253 0.00002 0.00000 0.00006 0.00006 2.64259 R12 2.63748 -0.00001 0.00000 -0.00003 -0.00003 2.63745 R13 2.62669 -0.00001 0.00000 -0.00002 -0.00002 2.62667 R14 2.04910 0.00001 0.00000 0.00002 0.00002 2.04911 R15 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R16 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 R17 2.62616 -0.00001 0.00000 -0.00002 -0.00002 2.62614 R18 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R19 2.63095 -0.00000 0.00000 0.00000 0.00000 2.63095 R20 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R21 2.05052 0.00000 0.00000 0.00001 0.00001 2.05053 A1 1.93824 0.00000 0.00000 0.00000 0.00000 1.93824 A2 1.95455 -0.00000 0.00000 0.00000 0.00000 1.95455 A3 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A4 1.95455 -0.00000 0.00000 0.00000 0.00000 1.95455 A5 1.87404 -0.00000 0.00000 0.00000 0.00000 1.87404 A6 1.86309 -0.00000 0.00000 -0.00000 -0.00000 1.86309 A7 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A8 1.94257 -0.00000 0.00000 -0.00001 -0.00001 1.94256 A9 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A10 1.88050 0.00000 0.00000 0.00001 0.00001 1.88052 A11 1.88784 -0.00000 0.00000 -0.00001 -0.00001 1.88782 A12 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A13 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A14 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 A15 1.94257 -0.00000 0.00000 -0.00001 -0.00001 1.94256 A16 1.88784 -0.00000 0.00000 -0.00001 -0.00001 1.88782 A17 1.88050 0.00000 0.00000 0.00001 0.00001 1.88052 A18 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A19 2.12049 0.00001 0.00000 0.00004 0.00004 2.12053 A20 2.10414 -0.00001 0.00000 -0.00004 -0.00004 2.10410 A21 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 A22 2.11318 -0.00001 0.00000 -0.00005 -0.00005 2.11313 A23 2.09170 0.00001 0.00000 0.00004 0.00004 2.09174 A24 2.07830 0.00000 0.00000 0.00001 0.00001 2.07831 A25 2.09901 0.00000 0.00000 0.00003 0.00003 2.09904 A26 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08980 A27 2.09438 -0.00000 0.00000 -0.00003 -0.00003 2.09435 A28 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 A29 2.09943 -0.00000 0.00000 -0.00002 -0.00002 2.09941 A30 2.10057 -0.00000 0.00000 0.00001 0.00001 2.10058 A31 2.09604 -0.00000 0.00000 -0.00003 -0.00003 2.09601 A32 2.09653 0.00000 0.00000 0.00003 0.00003 2.09656 A33 2.09062 0.00000 0.00000 0.00000 0.00000 2.09062 A34 2.11640 0.00000 0.00000 0.00003 0.00003 2.11643 A35 2.08140 0.00000 0.00000 0.00002 0.00002 2.08142 A36 2.08539 -0.00001 0.00000 -0.00005 -0.00005 2.08534 D1 3.10526 -0.00000 0.00000 0.00005 0.00005 3.10531 D2 -1.08081 0.00000 0.00000 0.00007 0.00007 -1.08074 D3 1.00713 0.00000 0.00000 0.00007 0.00007 1.00720 D4 -0.97845 -0.00000 0.00000 0.00006 0.00006 -0.97840 D5 1.11867 0.00000 0.00000 0.00007 0.00007 1.11874 D6 -3.07658 0.00000 0.00000 0.00008 0.00008 -3.07651 D7 1.06129 -0.00000 0.00000 0.00005 0.00005 1.06134 D8 -3.12478 0.00000 0.00000 0.00007 0.00007 -3.12471 D9 -1.03684 0.00000 0.00000 0.00007 0.00007 -1.03677 D10 -3.10526 0.00000 0.00000 -0.00005 -0.00005 -3.10531 D11 -1.00713 -0.00000 0.00000 -0.00007 -0.00007 -1.00720 D12 1.08081 -0.00000 0.00000 -0.00007 -0.00007 1.08074 D13 0.97845 0.00000 0.00000 -0.00006 -0.00006 0.97840 D14 3.07658 -0.00000 0.00000 -0.00008 -0.00008 3.07651 D15 -1.11867 -0.00000 0.00000 -0.00007 -0.00007 -1.11874 D16 -1.06129 0.00000 0.00000 -0.00005 -0.00005 -1.06134 D17 1.03684 -0.00000 0.00000 -0.00007 -0.00007 1.03677 D18 3.12478 -0.00000 0.00000 -0.00007 -0.00007 3.12471 D19 -1.09527 -0.00000 0.00000 -0.00000 -0.00000 -1.09527 D20 2.04632 -0.00000 0.00000 -0.00000 -0.00000 2.04632 D21 1.09527 0.00000 0.00000 0.00000 0.00000 1.09527 D22 -2.04632 0.00000 0.00000 0.00000 0.00000 -2.04632 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.806106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5203 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0931 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3984 -DE/DX = 0.0 ! ! R12 R(10,15) 1.3957 -DE/DX = 0.0 ! ! R13 R(11,12) 1.39 -DE/DX = 0.0 ! ! R14 R(11,20) 1.0843 -DE/DX = 0.0 ! ! R15 R(12,13) 1.392 -DE/DX = 0.0 ! ! R16 R(12,19) 1.084 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3897 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0835 -DE/DX = 0.0 ! ! R19 R(14,15) 1.3922 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0839 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0531 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.9875 -DE/DX = 0.0 ! ! A3 A(2,1,21) 107.3745 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.9875 -DE/DX = 0.0 ! ! A5 A(6,1,21) 107.3745 -DE/DX = 0.0 ! ! A6 A(10,1,21) 106.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2247 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3011 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5965 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.7449 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.165 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6611 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2247 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.5965 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3011 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.165 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7449 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6611 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.4952 -DE/DX = 0.0 ! ! A20 A(1,10,15) 120.5581 -DE/DX = 0.0 ! ! A21 A(11,10,15) 117.9466 -DE/DX = 0.0 ! ! A22 A(10,11,12) 121.0763 -DE/DX = 0.0 ! ! A23 A(10,11,20) 119.8457 -DE/DX = 0.0 ! ! A24 A(12,11,20) 119.078 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.2644 -DE/DX = 0.0 ! ! A26 A(11,12,19) 119.7365 -DE/DX = 0.0 ! ! A27 A(13,12,19) 119.9991 -DE/DX = 0.0 ! ! A28 A(12,13,14) 119.358 -DE/DX = 0.0 ! ! A29 A(12,13,18) 120.2885 -DE/DX = 0.0 ! ! A30 A(14,13,18) 120.3536 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.094 -DE/DX = 0.0 ! ! A32 A(13,14,17) 120.1222 -DE/DX = 0.0 ! ! A33 A(15,14,17) 119.7837 -DE/DX = 0.0 ! ! A34 A(10,15,14) 121.2607 -DE/DX = 0.0 ! ! A35 A(10,15,16) 119.2555 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.4838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.9181 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.9257 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 57.7043 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -56.0613 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 64.0949 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -176.2751 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 60.8073 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) -179.0365 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) -59.4065 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -177.9181 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -57.7043 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 61.9257 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 56.0613 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 176.2751 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -64.0949 -DE/DX = 0.0 ! ! D16 D(21,1,6,7) -60.8073 -DE/DX = 0.0 ! ! D17 D(21,1,6,8) 59.4065 -DE/DX = 0.0 ! ! D18 D(21,1,6,9) 179.0365 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -62.7545 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) 117.2455 -DE/DX = 0.0 ! ! D21 D(6,1,10,11) 62.7545 -DE/DX = 0.0 ! ! D22 D(6,1,10,15) -117.2455 -DE/DX = 0.0 ! ! D23 D(21,1,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(21,1,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D26 D(1,10,11,20) 0.0 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D28 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,15,14) 180.0 -DE/DX = 0.0 ! ! D30 D(1,10,15,16) 0.0 -DE/DX = 0.0 ! ! D31 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D32 D(11,10,15,16) -180.0 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D36 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D39 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D40 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D42 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D47 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D48 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151517D+00 0.385118D+00 0.128462D+01 x -0.720026D-01 -0.183012D+00 -0.610464D+00 y -0.122560D+00 -0.311516D+00 -0.103910D+01 z 0.524613D-01 0.133343D+00 0.444785D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.105673D+03 0.156591D+02 0.174231D+02 aniso 0.469740D+02 0.696083D+01 0.774496D+01 xx 0.107177D+03 0.158821D+02 0.176712D+02 yx 0.106167D+02 0.157324D+01 0.175046D+01 yy 0.117429D+03 0.174012D+02 0.193614D+02 zx -0.199123D+02 -0.295069D+01 -0.328309D+01 zy -0.825455D+01 -0.122320D+01 -0.136099D+01 zz 0.924115D+02 0.136940D+02 0.152366D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 1.38072184 2.35020434 1.00599726 1 3.33671925 2.40525410 0.35052714 1 0.45756504 4.08850254 0.37922728 1 1.39331785 2.35698472 3.07181626 6 -2.72308042 -0.12118698 1.00599726 1 -3.68657377 -1.82431261 0.35052714 1 -2.73496473 -0.12914914 3.07181626 1 -3.82776473 1.50779174 0.37922728 6 0.09561212 -0.15876613 -2.86700970 6 -1.01845668 1.69117080 -4.39002039 6 -0.92115546 1.52959987 -7.00993062 6 0.29703589 -0.49323495 -8.16912118 6 1.41364034 -2.34738237 -6.68182508 6 1.30948076 -2.17442298 -4.05863577 1 2.18766308 -3.63266498 -2.91541196 1 2.36835276 -3.93270436 -7.55986109 1 0.37332772 -0.61991929 -10.21134637 1 -1.79876739 2.98689472 -8.15107985 1 -1.97683730 3.28258391 -3.52531957 1 1.00031848 -1.66105190 0.72287624 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151517D+00 0.385118D+00 0.128462D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151517D+00 0.385118D+00 0.128462D+01 Dipole polarizability, Alpha (dipole orientation). 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A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 38 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 38 minutes 13.5 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 07:41:40 2024.