Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -endo-ts-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92416 0.94545 -0.67588 C -2.06935 -0.45256 -0.84733 C -1.27569 -1.31135 -0.12438 C -0.72055 -0.94002 1.23087 C -0.63041 0.59985 1.44278 C -0.93748 1.39371 0.18503 H -2.39229 1.62593 -1.38396 H -2.65912 -0.83119 -1.68047 H -1.27432 -2.37302 -0.36704 H 0.25225 -1.42608 1.3713 H 0.34772 0.89398 1.83699 H -0.74136 2.46312 0.25433 H -1.36356 0.90553 2.20141 H -1.37622 -1.37307 2.00018 C 2.31141 -0.15684 0.4507 C 0.65512 0.76168 -0.7992 C 0.66805 -0.59806 -1.03028 H 2.15143 -0.32783 1.52359 H 0.43911 1.53084 -1.52275 H 0.30747 -1.16027 -1.87224 H 3.38714 -0.14521 0.22659 O 1.67685 -1.19662 -0.2963 O 1.71928 1.07492 0.05728 Add virtual bond connecting atoms C16 and C6 Dist= 3.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4159 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3841 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3748 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5109 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.557 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5187 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0984 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.976 calculate D2E/DX2 analytically ! ! R16 R(15,18) 1.0981 calculate D2E/DX2 analytically ! ! R17 R(15,21) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4289 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4222 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3793 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0779 calculate D2E/DX2 analytically ! ! R22 R(16,23) 1.4015 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0747 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.3837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9166 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6455 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.5982 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5965 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.4441 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.8606 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0243 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.5062 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 116.0398 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 112.7317 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 109.3849 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.1591 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 111.6915 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.1945 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.3564 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.1141 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 111.4954 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.3049 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.7795 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 106.952 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.835 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.3388 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 119.0656 calculate D2E/DX2 analytically ! ! A24 A(1,6,16) 99.2739 calculate D2E/DX2 analytically ! ! A25 A(5,6,12) 115.0898 calculate D2E/DX2 analytically ! ! A26 A(5,6,16) 94.7236 calculate D2E/DX2 analytically ! ! A27 A(12,6,16) 101.5704 calculate D2E/DX2 analytically ! ! A28 A(18,15,21) 110.0914 calculate D2E/DX2 analytically ! ! A29 A(18,15,22) 109.4358 calculate D2E/DX2 analytically ! ! A30 A(18,15,23) 110.1496 calculate D2E/DX2 analytically ! ! A31 A(21,15,22) 109.6214 calculate D2E/DX2 analytically ! ! A32 A(21,15,23) 109.9987 calculate D2E/DX2 analytically ! ! A33 A(22,15,23) 107.5007 calculate D2E/DX2 analytically ! ! A34 A(6,16,17) 113.9745 calculate D2E/DX2 analytically ! ! A35 A(6,16,19) 86.8238 calculate D2E/DX2 analytically ! ! A36 A(6,16,23) 103.6567 calculate D2E/DX2 analytically ! ! A37 A(17,16,19) 126.3621 calculate D2E/DX2 analytically ! ! A38 A(17,16,23) 108.3975 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 113.7606 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 130.0772 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 110.1456 calculate D2E/DX2 analytically ! ! A42 A(20,17,22) 115.7142 calculate D2E/DX2 analytically ! ! A43 A(15,22,17) 106.6358 calculate D2E/DX2 analytically ! ! A44 A(15,23,16) 106.9553 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.5999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.403 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.2569 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7461 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.8332 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 173.8339 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 64.9734 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.6623 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 9.3294 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -99.5311 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 28.0117 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -170.3815 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -164.0358 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -2.429 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -23.3883 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -148.2945 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) 97.4466 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) 174.4082 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 49.502 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) -64.7569 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -7.8293 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -132.1298 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) 111.2107 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) 115.8087 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) -8.4918 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,13) -125.1513 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,6) -128.0709 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,11) 107.6286 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,13) -9.0309 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 37.2048 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -171.3306 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,16) -66.2064 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 162.4363 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -46.099 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,16) 59.0251 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,1) -83.185 calculate D2E/DX2 analytically ! ! D37 D(13,5,6,12) 68.2796 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,16) 173.4038 calculate D2E/DX2 analytically ! ! D39 D(1,6,16,17) -57.6682 calculate D2E/DX2 analytically ! ! D40 D(1,6,16,19) 71.0278 calculate D2E/DX2 analytically ! ! D41 D(1,6,16,23) -175.2819 calculate D2E/DX2 analytically ! ! D42 D(5,6,16,17) 63.1054 calculate D2E/DX2 analytically ! ! D43 D(5,6,16,19) -168.1986 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,23) -54.5083 calculate D2E/DX2 analytically ! ! D45 D(12,6,16,17) 179.9278 calculate D2E/DX2 analytically ! ! D46 D(12,6,16,19) -51.3762 calculate D2E/DX2 analytically ! ! D47 D(12,6,16,23) 62.3141 calculate D2E/DX2 analytically ! ! D48 D(18,15,22,17) 115.1588 calculate D2E/DX2 analytically ! ! D49 D(21,15,22,17) -124.0087 calculate D2E/DX2 analytically ! ! D50 D(23,15,22,17) -4.4633 calculate D2E/DX2 analytically ! ! D51 D(18,15,23,16) -113.0222 calculate D2E/DX2 analytically ! ! D52 D(21,15,23,16) 125.4483 calculate D2E/DX2 analytically ! ! D53 D(22,15,23,16) 6.1439 calculate D2E/DX2 analytically ! ! D54 D(6,16,17,20) 92.0923 calculate D2E/DX2 analytically ! ! D55 D(6,16,17,22) -112.0331 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,20) -12.5098 calculate D2E/DX2 analytically ! ! D57 D(19,16,17,22) 143.3648 calculate D2E/DX2 analytically ! ! D58 D(23,16,17,20) -153.0589 calculate D2E/DX2 analytically ! ! D59 D(23,16,17,22) 2.8157 calculate D2E/DX2 analytically ! ! D60 D(6,16,23,15) 115.8969 calculate D2E/DX2 analytically ! ! D61 D(17,16,23,15) -5.5354 calculate D2E/DX2 analytically ! ! D62 D(19,16,23,15) -151.5431 calculate D2E/DX2 analytically ! ! D63 D(16,17,22,15) 1.0637 calculate D2E/DX2 analytically ! ! D64 D(20,17,22,15) 160.7517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924159 0.945449 -0.675882 2 6 0 -2.069346 -0.452558 -0.847330 3 6 0 -1.275692 -1.311352 -0.124377 4 6 0 -0.720552 -0.940023 1.230872 5 6 0 -0.630413 0.599847 1.442775 6 6 0 -0.937476 1.393715 0.185028 7 1 0 -2.392291 1.625926 -1.383957 8 1 0 -2.659125 -0.831191 -1.680471 9 1 0 -1.274322 -2.373023 -0.367038 10 1 0 0.252254 -1.426078 1.371303 11 1 0 0.347717 0.893978 1.836988 12 1 0 -0.741362 2.463120 0.254326 13 1 0 -1.363560 0.905528 2.201410 14 1 0 -1.376221 -1.373071 2.000176 15 6 0 2.311415 -0.156840 0.450702 16 6 0 0.655121 0.761679 -0.799195 17 6 0 0.668054 -0.598062 -1.030284 18 1 0 2.151432 -0.327830 1.523595 19 1 0 0.439114 1.530839 -1.522751 20 1 0 0.307472 -1.160268 -1.872244 21 1 0 3.387140 -0.145214 0.226586 22 8 0 1.676853 -1.196624 -0.296303 23 8 0 1.719277 1.074917 0.057276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415944 0.000000 3 C 2.412015 1.374800 0.000000 4 C 2.939283 2.525033 1.510882 0.000000 5 C 2.506377 2.902183 2.554414 1.556993 0.000000 6 C 1.384071 2.399087 2.743631 2.566550 1.518697 7 H 1.087919 2.170797 3.385401 4.026926 3.485322 8 H 2.169291 1.088727 2.136790 3.499404 3.989763 9 H 3.395575 2.133291 1.089051 2.216634 3.539491 10 H 3.814693 3.355577 2.141224 1.096504 2.211014 11 H 3.388006 3.854986 3.368366 2.207291 1.094831 12 H 2.137199 3.387974 3.830870 3.540545 2.212805 13 H 2.931667 3.411356 3.214275 2.182077 1.098395 14 H 3.582884 3.071817 2.127825 1.099664 2.181589 15 C 4.519327 4.578581 3.811948 3.227207 3.195487 16 C 2.588757 2.983188 2.912195 2.984869 2.589444 17 C 3.037695 2.747363 2.260000 2.675443 3.039247 18 H 4.803059 4.842706 3.927888 2.951061 2.933560 19 H 2.577776 3.268399 3.601953 3.877168 3.287093 20 H 3.293251 2.683387 2.363107 3.276381 3.868719 21 H 5.496716 5.569649 4.819238 4.302725 4.263210 22 O 4.207118 3.858921 2.959771 2.854060 3.402231 23 O 3.718724 4.183916 3.833682 3.374919 2.768816 6 7 8 9 10 6 C 0.000000 7 H 2.152237 0.000000 8 H 3.375555 2.489286 0.000000 9 H 3.821853 4.274994 2.453575 0.000000 10 H 3.282368 4.888743 4.259500 2.499794 0.000000 11 H 2.151843 4.291606 4.938606 4.261694 2.368256 12 H 1.089445 2.471929 4.274779 4.904938 4.166626 13 H 2.117940 3.798963 4.445636 4.165787 2.955726 14 H 3.338018 4.634516 3.935307 2.571768 1.746488 15 C 3.609722 5.354351 5.450038 4.293912 2.588169 16 C 1.975988 3.221116 3.781284 3.706193 3.107998 17 C 2.832293 3.799594 3.398119 2.713523 2.574126 18 H 3.781115 5.737285 5.801799 4.415099 2.199141 19 H 2.197798 2.836399 3.899121 4.417203 4.141718 20 H 3.507862 3.910245 2.990947 2.497698 3.254889 21 H 4.590461 6.255606 6.376892 5.200457 3.574703 22 O 3.711637 5.070277 4.566198 3.177791 2.205231 23 O 2.678860 4.391555 5.081674 4.585845 3.183363 11 12 13 14 15 11 H 0.000000 12 H 2.480548 0.000000 13 H 1.749687 2.569895 0.000000 14 H 2.852736 4.262323 2.287503 0.000000 15 C 2.623379 4.027679 4.207023 4.180759 0.000000 16 C 2.657341 2.440281 3.619309 4.064479 2.269191 17 C 3.248084 3.606593 4.102693 3.736762 2.255800 18 H 2.201004 4.215293 3.786261 3.709986 1.098149 19 H 3.420789 2.328234 4.184498 4.913161 3.201295 20 H 4.240277 4.330276 4.863591 4.227972 3.227806 21 H 3.593245 4.883513 5.251013 5.229041 1.098885 22 O 3.269274 4.420936 4.461135 3.824423 1.428928 23 O 2.254172 2.832080 3.758974 4.398820 1.422194 16 17 18 19 20 16 C 0.000000 17 C 1.379299 0.000000 18 H 2.970072 2.965760 0.000000 19 H 1.077868 2.197079 3.958144 0.000000 20 H 2.228491 1.074705 3.952830 2.716897 0.000000 21 H 3.055914 3.029558 1.800710 3.815782 3.862613 22 O 2.265345 1.383720 2.071728 3.236546 2.088089 23 O 1.401459 2.255375 2.074741 2.084027 3.272964 21 22 23 21 H 0.000000 22 O 2.074598 0.000000 23 O 2.073440 2.299286 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021441 -0.805429 -0.583153 2 6 0 2.112920 0.606567 -0.636036 3 6 0 1.225960 1.371875 0.083464 4 6 0 0.586095 0.871757 1.357521 5 6 0 0.553046 -0.682463 1.444315 6 6 0 0.993625 -1.360858 0.158969 7 1 0 2.574607 -1.407762 -1.300626 8 1 0 2.746626 1.074041 -1.387842 9 1 0 1.192946 2.448463 -0.077470 10 1 0 -0.416617 1.304547 1.455414 11 1 0 -0.437535 -1.047059 1.734958 12 1 0 0.843720 -2.439580 0.131091 13 1 0 1.239113 -1.016708 2.234293 14 1 0 1.159121 1.269242 2.207762 15 6 0 -2.335994 0.028200 0.278322 16 6 0 -0.546427 -0.719213 -0.899833 17 6 0 -0.605996 0.652859 -1.027640 18 1 0 -2.267617 0.120147 1.370477 19 1 0 -0.238944 -1.419068 -1.659739 20 1 0 -0.208575 1.294399 -1.792804 21 1 0 -3.389438 -0.010083 -0.032061 22 8 0 -1.695717 1.149211 -0.334227 23 8 0 -1.657462 -1.143004 -0.158152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9590161 1.1260488 1.0317574 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819969291515 -1.522039593195 -1.101999134025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.992840828083 1.146245740188 -1.201933796597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.316728898014 2.592467645273 0.157724565147 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.107559469072 1.647382791737 2.565343214052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.045105927235 -1.289668811694 2.729359065882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.877679416186 -2.571648898465 0.300408469850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.865302502600 -2.660285286756 -2.457826832582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.190370644942 2.029643374462 -2.622640484369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.254340602142 4.626924204484 -0.146396787780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.787291835354 2.465237265290 2.750334762115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.826821635259 -1.978655090004 3.278595519579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.594399236549 -4.610138020210 0.247725512965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.341584472916 -1.921299443161 4.222201164473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.190420675201 2.398519491466 4.172065005060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.414389508489 0.053290850367 0.525953140117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.032596839870 -1.359116256488 -1.700437873057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.145166087744 1.233724197047 -1.941958810431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.285175028930 0.227045457951 2.589826358400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.451538378823 -2.681650224203 -3.136451811175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.394150218599 2.446059350396 -3.387907833611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.405110044955 -0.019053757636 -0.060585999159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.204440869238 2.171693666741 -0.631597370125 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.132149050316 -2.159965330578 -0.298864082318 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.1771617285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.439402411405E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.29D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.81D-04 Max=3.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.16D-05 Max=4.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.15D-06 Max=9.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.70D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.08D-07 Max=6.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=1.20D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.95D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19967 -1.08961 -1.07953 -0.98179 -0.95192 Alpha occ. eigenvalues -- -0.94922 -0.88121 -0.81241 -0.79091 -0.76320 Alpha occ. eigenvalues -- -0.66460 -0.65721 -0.62865 -0.60045 -0.57950 Alpha occ. eigenvalues -- -0.57500 -0.55305 -0.52316 -0.50703 -0.50093 Alpha occ. eigenvalues -- -0.49794 -0.48899 -0.48439 -0.46170 -0.43228 Alpha occ. eigenvalues -- -0.42341 -0.42203 -0.39418 -0.32092 -0.29356 Alpha virt. eigenvalues -- -0.00073 0.02816 0.05907 0.08013 0.09084 Alpha virt. eigenvalues -- 0.11161 0.14813 0.15135 0.16047 0.16849 Alpha virt. eigenvalues -- 0.17569 0.17822 0.18144 0.18375 0.19686 Alpha virt. eigenvalues -- 0.20398 0.20515 0.20658 0.21589 0.21700 Alpha virt. eigenvalues -- 0.22658 0.23143 0.23400 0.23819 0.24135 Alpha virt. eigenvalues -- 0.24371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19967 -1.08961 -1.07953 -0.98179 -0.95192 1 1 C 1S 0.04186 0.33639 -0.11258 0.06323 0.16169 2 1PX -0.02382 -0.09751 0.02318 -0.02441 0.07069 3 1PY 0.00776 0.05542 -0.03266 -0.01798 0.17996 4 1PZ 0.01013 0.06022 -0.01832 -0.02960 -0.06837 5 2 C 1S 0.03918 0.31685 -0.13609 -0.00687 0.48249 6 1PX -0.02157 -0.08868 0.03964 0.00449 -0.04799 7 1PY -0.00601 -0.05258 0.00880 -0.03356 0.04438 8 1PZ 0.01031 0.06089 -0.02600 -0.04372 0.01303 9 3 C 1S 0.06048 0.29817 -0.15350 -0.11843 0.33648 10 1PX -0.01962 0.02297 0.00269 0.00243 0.12902 11 1PY -0.02235 -0.10431 0.03749 0.00948 -0.03432 12 1PZ 0.00298 0.00422 -0.00024 -0.08994 -0.12956 13 4 C 1S 0.07862 0.27381 -0.13059 -0.28834 -0.12276 14 1PX -0.01517 0.03896 -0.01043 -0.00597 0.05835 15 1PY -0.01468 -0.05555 0.00363 0.02557 0.12243 16 1PZ -0.02244 -0.06126 0.03363 -0.01761 -0.09114 17 5 C 1S 0.08142 0.30607 -0.08106 -0.22939 -0.41299 18 1PX -0.01504 0.03517 -0.02270 0.00103 0.01155 19 1PY 0.01083 0.02657 -0.02898 -0.06335 0.04189 20 1PZ -0.02677 -0.08183 0.01626 -0.03700 0.00928 21 6 C 1S 0.07494 0.36095 -0.07801 0.02667 -0.25593 22 1PX -0.02414 0.02928 -0.03587 -0.00993 0.08852 23 1PY 0.02654 0.09760 -0.03783 -0.01830 0.02661 24 1PZ -0.00125 -0.00563 -0.00171 -0.10572 -0.12084 25 7 H 1S 0.01038 0.10238 -0.03299 0.03713 0.06570 26 8 H 1S 0.00933 0.09460 -0.04291 0.00559 0.21264 27 9 H 1S 0.02015 0.09189 -0.05606 -0.04314 0.14624 28 10 H 1S 0.05466 0.09150 -0.06144 -0.13259 -0.06207 29 11 H 1S 0.05150 0.11304 -0.01238 -0.10898 -0.19772 30 12 H 1S 0.02678 0.12321 -0.01503 0.02459 -0.13688 31 13 H 1S 0.02425 0.12107 -0.03464 -0.10830 -0.18802 32 14 H 1S 0.02344 0.10509 -0.05019 -0.13538 -0.05461 33 15 C 1S 0.33439 -0.11714 0.06255 -0.38621 0.11321 34 1PX 0.16314 -0.01635 0.01692 0.03497 -0.01591 35 1PY -0.00029 -0.08287 -0.25102 0.00642 -0.05036 36 1PZ -0.11556 0.04495 0.00143 -0.05015 -0.01721 37 16 C 1S 0.29282 0.18090 0.11193 0.40241 -0.12048 38 1PX -0.13649 0.06651 -0.15248 -0.00001 -0.03212 39 1PY 0.07994 -0.01743 -0.10126 0.07237 0.03383 40 1PZ 0.08877 0.02857 0.08140 -0.06671 -0.02258 41 17 C 1S 0.29965 0.04365 -0.17149 0.37714 -0.00783 42 1PX -0.14187 0.13845 0.08173 -0.00327 0.03218 43 1PY -0.06735 -0.07386 -0.10374 -0.09982 0.04510 44 1PZ 0.11291 -0.02893 -0.06747 -0.04353 -0.01662 45 18 H 1S 0.10586 -0.02670 0.01645 -0.19902 0.02857 46 19 H 1S 0.07163 0.09476 0.03288 0.18457 -0.06421 47 20 H 1S 0.06776 0.03909 -0.07376 0.15598 0.03242 48 21 H 1S 0.09471 -0.04719 0.02352 -0.17692 0.05968 49 22 O 1S 0.48096 -0.34700 -0.52649 -0.03965 -0.02366 50 1PX 0.06947 0.01815 -0.07000 0.18505 -0.02572 51 1PY -0.22025 0.07700 0.06051 0.04006 -0.01306 52 1PZ -0.01224 -0.00115 0.02610 -0.16882 0.00763 53 23 O 1S 0.44558 0.07013 0.64120 -0.06575 0.10010 54 1PX 0.05849 0.07182 0.03100 0.20249 -0.10993 55 1PY 0.21253 -0.01773 0.11187 -0.06736 0.04688 56 1PZ -0.03907 -0.01755 -0.02547 -0.16516 0.03221 6 7 8 9 10 O O O O O Eigenvalues -- -0.94922 -0.88121 -0.81241 -0.79091 -0.76320 1 1 C 1S 0.42475 -0.08163 0.06406 0.30800 -0.19129 2 1PX -0.06478 -0.02103 0.02396 -0.02671 -0.19165 3 1PY -0.06044 -0.01389 0.00964 -0.17715 -0.21702 4 1PZ 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23 1PY 1.04314 24 1PZ 0.96319 25 7 H 1S 0.85699 26 8 H 1S 0.86143 27 9 H 1S 0.86916 28 10 H 1S 0.85522 29 11 H 1S 0.85710 30 12 H 1S 0.87011 31 13 H 1S 0.86522 32 14 H 1S 0.86603 33 15 C 1S 1.11122 34 1PX 0.97179 35 1PY 0.69760 36 1PZ 1.01839 37 16 C 1S 1.12066 38 1PX 0.89138 39 1PY 0.98116 40 1PZ 0.99477 41 17 C 1S 1.12143 42 1PX 0.89925 43 1PY 0.98281 44 1PZ 1.00389 45 18 H 1S 0.88161 46 19 H 1S 0.82382 47 20 H 1S 0.81557 48 21 H 1S 0.87431 49 22 O 1S 1.84269 50 1PX 1.45278 51 1PY 1.41263 52 1PZ 1.68456 53 23 O 1S 1.84438 54 1PX 1.44846 55 1PY 1.39522 56 1PZ 1.73287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.230064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.115722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.252546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258956 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061862 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.865217 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866032 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.798994 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.987969 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.007389 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881607 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823821 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815569 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874312 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.392662 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.420928 Mulliken charges: 1 1 C -0.230064 2 C -0.176337 3 C -0.115722 4 C -0.252546 5 C -0.258956 6 C -0.061862 7 H 0.143009 8 H 0.138573 9 H 0.130844 10 H 0.144775 11 H 0.142901 12 H 0.129886 13 H 0.134783 14 H 0.133968 15 C 0.201006 16 C 0.012031 17 C -0.007389 18 H 0.118393 19 H 0.176179 20 H 0.184431 21 H 0.125688 22 O -0.392662 23 O -0.420928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087056 2 C -0.037764 3 C 0.015123 4 C 0.026197 5 C 0.018728 6 C 0.068024 15 C 0.445087 16 C 0.188210 17 C 0.177042 22 O -0.392662 23 O -0.420928 APT charges: 1 1 C -0.230064 2 C -0.176337 3 C -0.115722 4 C -0.252546 5 C -0.258956 6 C -0.061862 7 H 0.143009 8 H 0.138573 9 H 0.130844 10 H 0.144775 11 H 0.142901 12 H 0.129886 13 H 0.134783 14 H 0.133968 15 C 0.201006 16 C 0.012031 17 C -0.007389 18 H 0.118393 19 H 0.176179 20 H 0.184431 21 H 0.125688 22 O -0.392662 23 O -0.420928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087056 2 C -0.037764 3 C 0.015123 4 C 0.026197 5 C 0.018728 6 C 0.068024 15 C 0.445087 16 C 0.188210 17 C 0.177042 22 O -0.392662 23 O -0.420928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2772 Y= 0.0969 Z= 0.0630 Tot= 0.3004 N-N= 3.861771617285D+02 E-N=-6.956160019577D+02 KE=-3.771262039202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.199668 -1.048108 2 O -1.089607 -1.093001 3 O -1.079535 -0.906732 4 O -0.981788 -0.968577 5 O -0.951922 -0.990839 6 O -0.949217 -0.977606 7 O -0.881207 -0.809314 8 O -0.812409 -0.737419 9 O -0.790910 -0.821785 10 O -0.763204 -0.788485 11 O -0.664595 -0.617852 12 O -0.657215 -0.619699 13 O -0.628652 -0.630347 14 O -0.600454 -0.625868 15 O -0.579497 -0.478595 16 O -0.574996 -0.563170 17 O -0.553052 -0.571788 18 O -0.523159 -0.500387 19 O -0.507035 -0.514543 20 O -0.500930 -0.473212 21 O -0.497936 -0.380314 22 O -0.488994 -0.510595 23 O -0.484393 -0.390824 24 O -0.461703 -0.464223 25 O -0.432275 -0.424801 26 O -0.423405 -0.434699 27 O -0.422032 -0.450318 28 O -0.394184 -0.386075 29 O -0.320918 -0.353475 30 O -0.293564 -0.323660 31 V -0.000727 -0.292013 32 V 0.028158 -0.284745 33 V 0.059074 -0.185178 34 V 0.080127 -0.149539 35 V 0.090842 -0.252154 36 V 0.111610 -0.129810 37 V 0.148132 -0.223461 38 V 0.151352 -0.231380 39 V 0.160472 -0.109392 40 V 0.168492 -0.187547 41 V 0.175692 -0.227233 42 V 0.178221 -0.257193 43 V 0.181442 -0.257920 44 V 0.183746 -0.189631 45 V 0.196859 -0.225427 46 V 0.203977 -0.256502 47 V 0.205150 -0.248364 48 V 0.206585 -0.270879 49 V 0.215893 -0.264581 50 V 0.217000 -0.265141 51 V 0.226581 -0.252629 52 V 0.231430 -0.257229 53 V 0.234001 -0.249325 54 V 0.238192 -0.205016 55 V 0.241350 -0.273727 56 V 0.243712 -0.251848 Total kinetic energy from orbitals=-3.771262039202D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.678 -5.445 82.518 -9.561 -1.064 43.540 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.005042734 -0.008639956 -0.011771905 2 6 -0.001892038 0.006869651 -0.005257364 3 6 0.002690145 -0.000664171 0.008647968 4 6 -0.009893066 0.008428080 -0.002590477 5 6 -0.009019898 -0.006622717 -0.002344347 6 6 -0.000154266 -0.004710174 0.014241130 7 1 -0.002870476 -0.000970685 0.002675228 8 1 -0.002580704 0.001229297 0.001506974 9 1 0.002798635 0.000064839 0.001594378 10 1 0.005069593 -0.001812057 0.002808349 11 1 0.004952313 0.000047976 0.003292047 12 1 0.002788239 0.001626140 0.001468114 13 1 -0.003859467 0.000345929 0.004910007 14 1 -0.003241875 -0.001193389 0.003795092 15 6 0.024967536 -0.003847913 0.021005028 16 6 -0.005050665 0.025163126 -0.018009163 17 6 -0.014961017 -0.017928016 -0.021897339 18 1 -0.004161480 -0.000080338 0.002727636 19 1 0.007102733 0.005321892 -0.002295258 20 1 0.003503580 -0.004298151 0.002498763 21 1 0.000947710 0.001024764 -0.005507471 22 8 0.001569191 -0.022174718 -0.004575900 23 8 0.006338010 0.022820592 0.003078509 ------------------------------------------------------------------- Cartesian Forces: Max 0.025163126 RMS 0.008902933 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030537502 RMS 0.006817687 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20515 0.00127 0.00612 0.00664 0.00789 Eigenvalues --- 0.01147 0.01310 0.01657 0.02083 0.02450 Eigenvalues --- 0.02563 0.02756 0.03129 0.03528 0.03726 Eigenvalues --- 0.03842 0.04171 0.04777 0.05709 0.05842 Eigenvalues --- 0.06647 0.06875 0.07111 0.07541 0.07898 Eigenvalues --- 0.08440 0.08826 0.09137 0.09312 0.09451 Eigenvalues --- 0.10232 0.10252 0.10673 0.12351 0.14957 Eigenvalues --- 0.15822 0.17707 0.20979 0.24506 0.24956 Eigenvalues --- 0.25101 0.25316 0.25663 0.25738 0.25828 Eigenvalues --- 0.26449 0.26980 0.27452 0.27787 0.27991 Eigenvalues --- 0.28268 0.32165 0.32305 0.35067 0.35753 Eigenvalues --- 0.36450 0.38585 0.43802 0.45612 0.53709 Eigenvalues --- 0.57967 0.65222 0.76342 Eigenvectors required to have negative eigenvalues: R15 R1 R20 D32 R4 1 0.59863 0.22086 -0.21977 -0.20609 -0.20387 R2 D58 D15 A35 D38 1 -0.17502 -0.16072 0.15050 -0.14563 -0.14434 RFO step: Lambda0=4.707031427D-05 Lambda=-1.57135332D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05006105 RMS(Int)= 0.00101456 Iteration 2 RMS(Cart)= 0.00157039 RMS(Int)= 0.00027265 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00027265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67575 -0.00453 0.00000 -0.01508 -0.01502 2.66073 R2 2.61551 0.01173 0.00000 0.02020 0.02024 2.63575 R3 2.05587 -0.00111 0.00000 -0.00625 -0.00625 2.04962 R4 2.59800 0.00817 0.00000 0.01595 0.01596 2.61396 R5 2.05740 -0.00018 0.00000 -0.00284 -0.00284 2.05456 R6 2.85515 -0.00312 0.00000 -0.01430 -0.01436 2.84079 R7 2.05801 -0.00041 0.00000 -0.00153 -0.00153 2.05648 R8 2.94229 -0.00905 0.00000 -0.03329 -0.03335 2.90894 R9 2.07209 0.00566 0.00000 0.02444 0.02444 2.09653 R10 2.07806 0.00506 0.00000 0.01824 0.01824 2.09630 R11 2.86992 0.00523 0.00000 -0.00931 -0.00929 2.86063 R12 2.06893 0.00562 0.00000 0.02269 0.02269 2.09162 R13 2.07567 0.00606 0.00000 0.02132 0.02132 2.09698 R14 2.05875 0.00219 0.00000 0.00472 0.00472 2.06347 R15 3.73408 0.02585 0.00000 0.09378 0.09378 3.82786 R16 2.07520 0.00328 0.00000 0.00074 0.00074 2.07594 R17 2.07659 0.00206 0.00000 -0.00107 -0.00107 2.07552 R18 2.70028 0.02274 0.00000 0.04593 0.04587 2.74615 R19 2.68756 0.02177 0.00000 0.04503 0.04505 2.73261 R20 2.60650 0.03054 0.00000 0.03966 0.03968 2.64618 R21 2.03688 0.00392 0.00000 0.00169 0.00169 2.03857 R22 2.64837 0.01917 0.00000 0.03114 0.03122 2.67960 R23 2.03090 -0.00088 0.00000 -0.00959 -0.00959 2.02131 R24 2.61485 0.01650 0.00000 0.03263 0.03257 2.64742 A1 2.05803 -0.00063 0.00000 -0.00537 -0.00565 2.05238 A2 2.08821 0.00146 0.00000 0.00550 0.00504 2.09325 A3 2.10484 0.00012 0.00000 0.01213 0.01171 2.11655 A4 2.08735 -0.00001 0.00000 -0.01219 -0.01224 2.07511 A5 2.08469 -0.00172 0.00000 0.00293 0.00276 2.08745 A6 2.09196 0.00285 0.00000 0.01486 0.01469 2.10665 A7 2.12973 -0.00025 0.00000 -0.00244 -0.00254 2.12719 A8 2.08578 0.00257 0.00000 0.01777 0.01773 2.10351 A9 2.02528 -0.00285 0.00000 -0.01836 -0.01830 2.00698 A10 1.96754 0.00041 0.00000 0.00236 0.00211 1.96965 A11 1.90913 0.00144 0.00000 0.00166 0.00169 1.91081 A12 1.88773 0.00000 0.00000 0.00512 0.00509 1.89283 A13 1.94939 -0.00259 0.00000 -0.01898 -0.01897 1.93042 A14 1.90580 0.00078 0.00000 0.00850 0.00857 1.91438 A15 1.83882 -0.00001 0.00000 0.00214 0.00215 1.84096 A16 1.97421 0.00424 0.00000 0.00004 -0.00011 1.97411 A17 1.94596 -0.00172 0.00000 -0.01477 -0.01474 1.93122 A18 1.90773 -0.00273 0.00000 0.00301 0.00303 1.91076 A19 1.91601 0.00009 0.00000 0.00206 0.00202 1.91804 A20 1.86667 -0.00065 0.00000 0.00837 0.00840 1.87507 A21 1.84717 0.00053 0.00000 0.00248 0.00245 1.84962 A22 2.08286 -0.00664 0.00000 -0.00500 -0.00486 2.07799 A23 2.07809 0.00666 0.00000 0.02216 0.02133 2.09941 A24 1.73266 -0.00847 0.00000 -0.02412 -0.02426 1.70840 A25 2.00870 -0.00328 0.00000 -0.01982 -0.01908 1.98962 A26 1.65324 0.02675 0.00000 0.07119 0.07142 1.72466 A27 1.77274 -0.01146 0.00000 -0.04098 -0.04049 1.73225 A28 1.92146 0.00445 0.00000 0.07726 0.07734 1.99880 A29 1.91002 0.00007 0.00000 -0.01231 -0.01262 1.89740 A30 1.92247 -0.00094 0.00000 -0.01605 -0.01636 1.90611 A31 1.91325 -0.00140 0.00000 -0.01916 -0.01956 1.89370 A32 1.91984 -0.00118 0.00000 -0.02088 -0.02122 1.89862 A33 1.87624 -0.00115 0.00000 -0.01137 -0.01163 1.86461 A34 1.98923 0.00304 0.00000 -0.06279 -0.06272 1.92651 A35 1.51536 -0.00010 0.00000 0.06031 0.06098 1.57634 A36 1.80915 0.00210 0.00000 -0.00047 -0.00108 1.80807 A37 2.20544 0.00019 0.00000 0.03823 0.03931 2.24475 A38 1.89189 -0.00109 0.00000 0.00484 0.00429 1.89619 A39 1.98550 -0.00257 0.00000 -0.04393 -0.04425 1.94125 A40 2.27028 0.00718 0.00000 0.05418 0.05405 2.32433 A41 1.92240 -0.00229 0.00000 -0.00688 -0.00666 1.91574 A42 2.01959 -0.00493 0.00000 -0.05005 -0.04997 1.96962 A43 1.86115 0.00298 0.00000 0.01035 0.01043 1.87157 A44 1.86672 0.00145 0.00000 0.00494 0.00532 1.87204 D1 0.04538 0.00618 0.00000 -0.00593 -0.00596 0.03942 D2 -2.88683 -0.00020 0.00000 -0.03786 -0.03784 -2.92467 D3 2.91918 0.01006 0.00000 0.04595 0.04587 2.96505 D4 -0.01302 0.00368 0.00000 0.01402 0.01399 0.00097 D5 -0.62541 -0.00432 0.00000 -0.01573 -0.01562 -0.64102 D6 3.03397 0.00351 0.00000 -0.00435 -0.00448 3.02949 D7 1.13400 0.02029 0.00000 0.05231 0.05254 1.18653 D8 2.78663 -0.00846 0.00000 -0.06703 -0.06706 2.71957 D9 0.16283 -0.00063 0.00000 -0.05566 -0.05593 0.10690 D10 -1.73715 0.01616 0.00000 0.00100 0.00109 -1.73605 D11 0.48890 -0.00037 0.00000 0.03290 0.03282 0.52171 D12 -2.97372 -0.00284 0.00000 0.01851 0.01830 -2.95542 D13 -2.86297 0.00548 0.00000 0.06350 0.06357 -2.79940 D14 -0.04239 0.00301 0.00000 0.04911 0.04905 0.00666 D15 -0.40820 -0.00344 0.00000 -0.03665 -0.03669 -0.44490 D16 -2.58823 -0.00145 0.00000 -0.01488 -0.01484 -2.60307 D17 1.70076 -0.00219 0.00000 -0.02100 -0.02100 1.67976 D18 3.04400 -0.00197 0.00000 -0.02887 -0.02900 3.01500 D19 0.86397 0.00001 0.00000 -0.00710 -0.00715 0.85682 D20 -1.13022 -0.00073 0.00000 -0.01322 -0.01331 -1.14353 D21 -0.13665 0.00103 0.00000 0.00984 0.00981 -0.12683 D22 -2.30610 -0.00099 0.00000 0.01867 0.01865 -2.28745 D23 1.94099 0.00106 0.00000 0.02247 0.02245 1.96345 D24 2.02124 0.00126 0.00000 -0.00077 -0.00078 2.02047 D25 -0.14821 -0.00076 0.00000 0.00806 0.00806 -0.14015 D26 -2.18430 0.00129 0.00000 0.01187 0.01186 -2.17244 D27 -2.23526 0.00022 0.00000 -0.00399 -0.00402 -2.23928 D28 1.87847 -0.00180 0.00000 0.00483 0.00481 1.88328 D29 -0.15762 0.00025 0.00000 0.00864 0.00862 -0.14900 D30 0.64935 0.00183 0.00000 0.01438 0.01446 0.66380 D31 -2.99028 -0.00279 0.00000 0.01526 0.01531 -2.97497 D32 -1.15552 -0.00281 0.00000 0.00110 0.00103 -1.15449 D33 2.83505 0.00278 0.00000 -0.00344 -0.00340 2.83164 D34 -0.80458 -0.00185 0.00000 -0.00255 -0.00255 -0.80713 D35 1.03018 -0.00186 0.00000 -0.01672 -0.01683 1.01335 D36 -1.45185 0.00310 0.00000 0.00496 0.00503 -1.44682 D37 1.19170 -0.00153 0.00000 0.00585 0.00588 1.19759 D38 3.02647 -0.00154 0.00000 -0.00831 -0.00840 3.01807 D39 -1.00650 0.00211 0.00000 -0.01077 -0.00982 -1.01633 D40 1.23967 0.00313 0.00000 0.04624 0.04609 1.28576 D41 -3.05925 0.00056 0.00000 0.01551 0.01574 -3.04351 D42 1.10140 0.00002 0.00000 -0.00356 -0.00276 1.09863 D43 -2.93562 0.00104 0.00000 0.05346 0.05315 -2.88247 D44 -0.95135 -0.00153 0.00000 0.02272 0.02280 -0.92855 D45 3.14033 0.00161 0.00000 -0.01289 -0.01282 3.12751 D46 -0.89668 0.00264 0.00000 0.04412 0.04309 -0.85359 D47 1.08759 0.00006 0.00000 0.01338 0.01274 1.10033 D48 2.00990 -0.00129 0.00000 -0.02263 -0.02240 1.98750 D49 -2.16436 0.00337 0.00000 0.05284 0.05262 -2.11174 D50 -0.07790 0.00048 0.00000 0.01023 0.01042 -0.06747 D51 -1.97261 0.00182 0.00000 0.01487 0.01464 -1.95797 D52 2.18949 -0.00235 0.00000 -0.05751 -0.05721 2.13228 D53 0.10723 0.00069 0.00000 -0.01584 -0.01596 0.09127 D54 1.60731 0.00005 0.00000 0.04723 0.04721 1.65452 D55 -1.95535 -0.00175 0.00000 0.02429 0.02403 -1.93132 D56 -0.21834 -0.00259 0.00000 -0.00719 -0.00715 -0.22549 D57 2.50219 -0.00440 0.00000 -0.03013 -0.03033 2.47186 D58 -2.67138 0.00369 0.00000 0.01383 0.01413 -2.65725 D59 0.04914 0.00189 0.00000 -0.00911 -0.00905 0.04010 D60 2.02278 0.00256 0.00000 -0.05611 -0.05606 1.96672 D61 -0.09661 -0.00158 0.00000 0.01470 0.01484 -0.08178 D62 -2.64493 0.00272 0.00000 -0.00010 -0.00053 -2.64546 D63 0.01856 -0.00143 0.00000 -0.00038 -0.00061 0.01795 D64 2.80565 0.00019 0.00000 0.00645 0.00686 2.81250 Item Value Threshold Converged? Maximum Force 0.030538 0.000450 NO RMS Force 0.006818 0.000300 NO Maximum Displacement 0.169224 0.001800 NO RMS Displacement 0.050112 0.001200 NO Predicted change in Energy=-8.658811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914325 0.927328 -0.686445 2 6 0 -2.049426 -0.464066 -0.854440 3 6 0 -1.253793 -1.308613 -0.101392 4 6 0 -0.768365 -0.929014 1.269782 5 6 0 -0.686291 0.594465 1.474389 6 6 0 -0.941441 1.378967 0.205145 7 1 0 -2.404141 1.605877 -1.376395 8 1 0 -2.645074 -0.850278 -1.677909 9 1 0 -1.208248 -2.372212 -0.327127 10 1 0 0.217619 -1.401809 1.457260 11 1 0 0.294209 0.878613 1.902143 12 1 0 -0.726853 2.446090 0.291952 13 1 0 -1.446927 0.909389 2.218457 14 1 0 -1.455823 -1.370346 2.020254 15 6 0 2.348512 -0.172379 0.422141 16 6 0 0.689885 0.803468 -0.848749 17 6 0 0.658247 -0.577042 -1.081191 18 1 0 2.159249 -0.336026 1.491811 19 1 0 0.528664 1.607971 -1.549117 20 1 0 0.312068 -1.173836 -1.898571 21 1 0 3.410159 -0.179111 0.140787 22 8 0 1.664003 -1.206095 -0.335928 23 8 0 1.769421 1.091518 0.024350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407996 0.000000 3 C 2.403752 1.383247 0.000000 4 C 2.930197 2.523809 1.503281 0.000000 5 C 2.507601 2.898631 2.535123 1.539346 0.000000 6 C 1.394780 2.397315 2.722979 2.547584 1.513779 7 H 1.084611 2.164006 3.382778 4.012940 3.478640 8 H 2.162609 1.087225 2.152008 3.495299 3.982598 9 H 3.393320 2.150967 1.088243 2.196915 3.509853 10 H 3.816482 3.370877 2.145492 1.109436 2.191451 11 H 3.403054 3.859295 3.345806 2.190082 1.106840 12 H 2.161940 3.395941 3.811847 3.514143 2.197343 13 H 2.942318 3.419368 3.215359 2.177190 1.109676 14 H 3.579909 3.072063 2.132137 1.109315 2.179594 15 C 4.539834 4.588747 3.813360 3.317516 3.302319 16 C 2.612201 3.018360 2.966026 3.100994 2.708231 17 C 3.006173 2.719498 2.269603 2.772396 3.116279 18 H 4.789036 4.820190 3.890125 2.995306 2.993863 19 H 2.678744 3.379713 3.712078 4.008088 3.412463 20 H 3.292562 2.677805 2.387454 3.356447 3.937063 21 H 5.500786 5.556864 4.804880 4.392840 4.376964 22 O 4.180764 3.822174 2.929001 2.927711 3.470324 23 O 3.755286 4.216124 3.862158 3.474767 2.894857 6 7 8 9 10 6 C 0.000000 7 H 2.166160 0.000000 8 H 3.379022 2.486294 0.000000 9 H 3.798137 4.284427 2.491057 0.000000 10 H 3.262504 4.893813 4.281177 2.481696 0.000000 11 H 2.158005 4.307995 4.944210 4.218398 2.324675 12 H 1.091941 2.510505 4.292547 4.881704 4.129927 13 H 2.128250 3.784748 4.440006 4.160032 2.948181 14 H 3.334356 4.614589 3.919336 2.564220 1.765888 15 C 3.643838 5.383739 5.459456 4.248672 2.669022 16 C 2.025615 3.239640 3.813703 3.736301 3.225517 17 C 2.835424 3.772334 3.367886 2.697230 2.705203 18 H 3.769747 5.729060 5.778676 4.335277 2.215179 19 H 2.300236 2.937887 4.016489 4.511317 4.265423 20 H 3.537472 3.921386 2.982963 2.493372 3.364891 21 H 4.622572 6.268501 6.357984 5.134036 3.663387 22 O 3.709938 5.053668 4.527213 3.099957 2.312110 23 O 2.732048 4.432300 5.114296 4.581209 3.267721 11 12 13 14 15 11 H 0.000000 12 H 2.468251 0.000000 13 H 1.769902 2.567368 0.000000 14 H 2.852083 4.252482 2.288352 0.000000 15 C 2.741378 4.041188 4.336165 4.296750 0.000000 16 C 2.780218 2.450827 3.739644 4.190550 2.306184 17 C 3.339421 3.597687 4.186754 3.836350 2.297989 18 H 2.263205 4.184426 3.883758 3.797080 1.098542 19 H 3.535269 2.380820 4.311101 5.054599 3.219838 20 H 4.319524 4.356789 4.937996 4.303631 3.245878 21 H 3.732331 4.901979 5.393776 5.350628 1.098316 22 O 3.351314 4.410088 4.547311 3.913041 1.453200 23 O 2.397433 2.852694 3.897713 4.521792 1.446035 16 17 18 19 20 16 C 0.000000 17 C 1.400299 0.000000 18 H 2.989264 2.988550 0.000000 19 H 1.078765 2.238309 3.960452 0.000000 20 H 2.270375 1.069632 3.950783 2.812024 0.000000 21 H 3.056883 3.037202 1.847880 3.788463 3.840133 22 O 2.291339 1.400953 2.083967 3.267995 2.066548 23 O 1.417982 2.289328 2.084055 2.069301 3.309582 21 22 23 21 H 0.000000 22 O 2.081109 0.000000 23 O 2.078478 2.328076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985701 -0.817544 -0.637439 2 6 0 2.077032 0.584867 -0.723182 3 6 0 1.219965 1.358326 0.038771 4 6 0 0.691009 0.886184 1.364343 5 6 0 0.655882 -0.648275 1.481758 6 6 0 0.993001 -1.351278 0.184197 7 1 0 2.528709 -1.439302 -1.340959 8 1 0 2.692582 1.036663 -1.497156 9 1 0 1.145318 2.430737 -0.130446 10 1 0 -0.318601 1.313910 1.533420 11 1 0 -0.330865 -0.989145 1.849497 12 1 0 0.813938 -2.428271 0.203105 13 1 0 1.395264 -0.978342 2.240540 14 1 0 1.329511 1.307899 2.167494 15 6 0 -2.357514 0.072634 0.339373 16 6 0 -0.612072 -0.773458 -0.908041 17 6 0 -0.620915 0.618184 -1.063250 18 1 0 -2.219842 0.182423 1.423711 19 1 0 -0.392116 -1.531495 -1.643386 20 1 0 -0.262372 1.271280 -1.830731 21 1 0 -3.405822 0.058998 0.012017 22 8 0 -1.679597 1.169899 -0.330126 23 8 0 -1.716433 -1.146548 -0.100659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096078 1.1008806 1.0224902 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7495339032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.011527 -0.015784 0.004626 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.461841061860E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001585883 -0.000366799 -0.002318438 2 6 0.000217911 -0.000861252 -0.000334107 3 6 -0.000750850 0.000415735 0.000303087 4 6 -0.001649019 -0.000369364 0.000314261 5 6 -0.001452039 0.001093549 0.000720696 6 6 -0.002304956 -0.001514420 0.003596198 7 1 -0.001064956 0.000339920 0.001198711 8 1 -0.000995923 0.000031796 0.000728125 9 1 0.001075800 0.000125559 -0.000318187 10 1 0.000120128 -0.000488627 0.000686772 11 1 0.000292890 0.000041893 0.000403956 12 1 0.000739518 0.000066157 -0.000741133 13 1 -0.000088475 0.000062756 0.000543441 14 1 -0.000437322 0.000050459 0.000169795 15 6 0.003628080 -0.000732324 0.003171094 16 6 0.000176229 0.001948631 -0.005293614 17 6 -0.001050525 -0.000314684 -0.001558483 18 1 -0.000983309 0.000096018 -0.000003336 19 1 0.001976632 0.001013640 0.000335520 20 1 0.000738163 -0.000767169 0.000247536 21 1 -0.000315908 0.000257045 -0.001493999 22 8 -0.000032570 -0.002044423 -0.000517215 23 8 0.000574616 0.001915904 0.000159323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293614 RMS 0.001332364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005981398 RMS 0.001081021 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20578 0.00170 0.00633 0.00664 0.00796 Eigenvalues --- 0.01151 0.01302 0.01658 0.02177 0.02451 Eigenvalues --- 0.02561 0.02765 0.03131 0.03529 0.03725 Eigenvalues --- 0.03841 0.04224 0.04777 0.05729 0.05907 Eigenvalues --- 0.06647 0.06850 0.07107 0.07540 0.07847 Eigenvalues --- 0.08311 0.08854 0.09144 0.09309 0.09462 Eigenvalues --- 0.10191 0.10235 0.10666 0.12345 0.14946 Eigenvalues --- 0.15823 0.17748 0.20885 0.24504 0.24957 Eigenvalues --- 0.25105 0.25345 0.25662 0.25728 0.25828 Eigenvalues --- 0.26448 0.26979 0.27450 0.27790 0.27972 Eigenvalues --- 0.28259 0.32160 0.32289 0.35042 0.35740 Eigenvalues --- 0.36439 0.38574 0.43643 0.45424 0.53655 Eigenvalues --- 0.57971 0.65075 0.74937 Eigenvectors required to have negative eigenvalues: R15 R1 R20 D32 R4 1 -0.60875 -0.22045 0.21854 0.20533 0.20386 R2 D58 D15 D38 D35 1 0.17364 0.16305 -0.14569 0.14479 0.14362 RFO step: Lambda0=6.550287545D-05 Lambda=-1.15737179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736299 RMS(Int)= 0.00056146 Iteration 2 RMS(Cart)= 0.00070367 RMS(Int)= 0.00019134 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00019134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66073 0.00055 0.00000 -0.00280 -0.00274 2.65799 R2 2.63575 0.00067 0.00000 -0.00103 -0.00087 2.63488 R3 2.04962 -0.00007 0.00000 -0.00012 -0.00012 2.04950 R4 2.61396 -0.00001 0.00000 0.00658 0.00648 2.62044 R5 2.05456 -0.00002 0.00000 -0.00155 -0.00155 2.05300 R6 2.84079 0.00033 0.00000 0.00302 0.00284 2.84363 R7 2.05648 -0.00001 0.00000 0.00032 0.00032 2.05680 R8 2.90894 0.00052 0.00000 0.00327 0.00321 2.91215 R9 2.09653 0.00043 0.00000 0.00065 0.00065 2.09718 R10 2.09630 0.00037 0.00000 0.00069 0.00069 2.09699 R11 2.86063 0.00103 0.00000 -0.00731 -0.00719 2.85344 R12 2.09162 0.00043 0.00000 0.00165 0.00165 2.09328 R13 2.09698 0.00044 0.00000 0.00137 0.00137 2.09836 R14 2.06347 0.00015 0.00000 -0.00139 -0.00139 2.06208 R15 3.82786 0.00598 0.00000 0.08828 0.08828 3.91614 R16 2.07594 0.00015 0.00000 -0.00155 -0.00155 2.07439 R17 2.07552 0.00008 0.00000 -0.00035 -0.00035 2.07517 R18 2.74615 0.00192 0.00000 0.00329 0.00314 2.74929 R19 2.73261 0.00195 0.00000 0.00771 0.00756 2.74017 R20 2.64618 0.00207 0.00000 0.00288 0.00307 2.64925 R21 2.03857 0.00024 0.00000 -0.00560 -0.00560 2.03297 R22 2.67960 0.00187 0.00000 -0.00052 -0.00045 2.67915 R23 2.02131 0.00000 0.00000 0.00253 0.00253 2.02384 R24 2.64742 0.00152 0.00000 0.01008 0.01014 2.65756 A1 2.05238 0.00047 0.00000 -0.00031 -0.00050 2.05188 A2 2.09325 0.00035 0.00000 0.00540 0.00530 2.09855 A3 2.11655 -0.00058 0.00000 0.00074 0.00064 2.11718 A4 2.07511 0.00006 0.00000 -0.00875 -0.00907 2.06604 A5 2.08745 -0.00022 0.00000 0.00493 0.00510 2.09256 A6 2.10665 0.00035 0.00000 0.00466 0.00480 2.11145 A7 2.12719 -0.00039 0.00000 -0.01368 -0.01441 2.11278 A8 2.10351 0.00041 0.00000 0.00340 0.00343 2.10694 A9 2.00698 -0.00013 0.00000 0.00049 0.00061 2.00759 A10 1.96965 0.00005 0.00000 -0.00110 -0.00178 1.96787 A11 1.91081 0.00024 0.00000 0.00211 0.00232 1.91314 A12 1.89283 -0.00013 0.00000 -0.00243 -0.00221 1.89061 A13 1.93042 -0.00026 0.00000 -0.00218 -0.00200 1.92841 A14 1.91438 0.00021 0.00000 0.00033 0.00053 1.91491 A15 1.84096 -0.00012 0.00000 0.00358 0.00349 1.84445 A16 1.97411 0.00037 0.00000 -0.00441 -0.00477 1.96934 A17 1.93122 0.00006 0.00000 -0.00006 0.00003 1.93125 A18 1.91076 -0.00042 0.00000 0.00034 0.00046 1.91122 A19 1.91804 0.00005 0.00000 0.00354 0.00366 1.92169 A20 1.87507 -0.00002 0.00000 0.00328 0.00337 1.87844 A21 1.84962 -0.00007 0.00000 -0.00248 -0.00254 1.84708 A22 2.07799 -0.00130 0.00000 0.00658 0.00646 2.08445 A23 2.09941 0.00087 0.00000 0.00225 0.00180 2.10122 A24 1.70840 -0.00120 0.00000 -0.01664 -0.01663 1.69177 A25 1.98962 -0.00018 0.00000 0.00784 0.00778 1.99739 A26 1.72466 0.00521 0.00000 0.00564 0.00570 1.73036 A27 1.73225 -0.00264 0.00000 -0.02150 -0.02152 1.71073 A28 1.99880 0.00125 0.00000 0.02052 0.02052 2.01932 A29 1.89740 0.00000 0.00000 -0.00171 -0.00168 1.89572 A30 1.90611 -0.00018 0.00000 -0.00481 -0.00479 1.90133 A31 1.89370 -0.00040 0.00000 -0.00538 -0.00540 1.88830 A32 1.89862 -0.00032 0.00000 -0.00743 -0.00743 1.89119 A33 1.86461 -0.00046 0.00000 -0.00261 -0.00276 1.86184 A34 1.92651 0.00076 0.00000 -0.02541 -0.02536 1.90115 A35 1.57634 -0.00006 0.00000 -0.00554 -0.00519 1.57115 A36 1.80807 0.00023 0.00000 -0.00831 -0.00841 1.79966 A37 2.24475 0.00044 0.00000 0.03117 0.03096 2.27570 A38 1.89619 -0.00040 0.00000 0.00262 0.00238 1.89857 A39 1.94125 -0.00071 0.00000 -0.00799 -0.00844 1.93281 A40 2.32433 0.00100 0.00000 -0.00322 -0.00404 2.32028 A41 1.91574 0.00006 0.00000 -0.00292 -0.00302 1.91273 A42 1.96962 -0.00109 0.00000 -0.01616 -0.01686 1.95276 A43 1.87157 0.00034 0.00000 0.00205 0.00219 1.87376 A44 1.87204 0.00045 0.00000 0.00266 0.00281 1.87486 D1 0.03942 0.00085 0.00000 -0.01945 -0.01953 0.01989 D2 -2.92467 -0.00038 0.00000 -0.02516 -0.02532 -2.94998 D3 2.96505 0.00196 0.00000 0.01017 0.01023 2.97528 D4 0.00097 0.00073 0.00000 0.00446 0.00444 0.00541 D5 -0.64102 -0.00095 0.00000 -0.00254 -0.00245 -0.64348 D6 3.02949 0.00042 0.00000 -0.03994 -0.03989 2.98960 D7 1.18653 0.00409 0.00000 -0.00414 -0.00410 1.18243 D8 2.71957 -0.00220 0.00000 -0.03319 -0.03315 2.68642 D9 0.10690 -0.00084 0.00000 -0.07058 -0.07059 0.03631 D10 -1.73605 0.00283 0.00000 -0.03479 -0.03480 -1.77086 D11 0.52171 0.00029 0.00000 0.05675 0.05655 0.57826 D12 -2.95542 -0.00013 0.00000 0.02186 0.02170 -2.93372 D13 -2.79940 0.00147 0.00000 0.06253 0.06241 -2.73699 D14 0.00666 0.00105 0.00000 0.02764 0.02756 0.03422 D15 -0.44490 -0.00076 0.00000 -0.07389 -0.07388 -0.51877 D16 -2.60307 -0.00065 0.00000 -0.07186 -0.07174 -2.67481 D17 1.67976 -0.00056 0.00000 -0.07590 -0.07591 1.60386 D18 3.01500 -0.00046 0.00000 -0.04152 -0.04161 2.97338 D19 0.85682 -0.00034 0.00000 -0.03948 -0.03948 0.81734 D20 -1.14353 -0.00026 0.00000 -0.04352 -0.04364 -1.18718 D21 -0.12683 0.00017 0.00000 0.05259 0.05261 -0.07422 D22 -2.28745 -0.00022 0.00000 0.05125 0.05130 -2.23616 D23 1.96345 0.00009 0.00000 0.05410 0.05409 2.01754 D24 2.02047 0.00033 0.00000 0.05291 0.05285 2.07332 D25 -0.14015 -0.00006 0.00000 0.05157 0.05154 -0.08861 D26 -2.17244 0.00024 0.00000 0.05442 0.05434 -2.11810 D27 -2.23928 0.00016 0.00000 0.05619 0.05625 -2.18304 D28 1.88328 -0.00023 0.00000 0.05485 0.05494 1.93822 D29 -0.14900 0.00008 0.00000 0.05770 0.05773 -0.09127 D30 0.66380 0.00033 0.00000 -0.01835 -0.01835 0.64546 D31 -2.97497 -0.00062 0.00000 0.01519 0.01524 -2.95973 D32 -1.15449 -0.00104 0.00000 -0.00411 -0.00409 -1.15858 D33 2.83164 0.00072 0.00000 -0.01896 -0.01900 2.81265 D34 -0.80713 -0.00023 0.00000 0.01459 0.01459 -0.79254 D35 1.01335 -0.00066 0.00000 -0.00471 -0.00474 1.00861 D36 -1.44682 0.00065 0.00000 -0.01828 -0.01826 -1.46508 D37 1.19759 -0.00030 0.00000 0.01526 0.01533 1.21292 D38 3.01807 -0.00073 0.00000 -0.00403 -0.00400 3.01407 D39 -1.01633 0.00001 0.00000 -0.00341 -0.00321 -1.01953 D40 1.28576 0.00073 0.00000 0.02005 0.02028 1.30604 D41 -3.04351 0.00000 0.00000 0.00947 0.00942 -3.03409 D42 1.09863 -0.00034 0.00000 0.00050 0.00055 1.09918 D43 -2.88247 0.00038 0.00000 0.02395 0.02404 -2.85843 D44 -0.92855 -0.00035 0.00000 0.01337 0.01318 -0.91537 D45 3.12751 0.00014 0.00000 0.00469 0.00465 3.13216 D46 -0.85359 0.00086 0.00000 0.02815 0.02814 -0.82545 D47 1.10033 0.00014 0.00000 0.01757 0.01728 1.11761 D48 1.98750 -0.00033 0.00000 0.00103 0.00102 1.98852 D49 -2.11174 0.00096 0.00000 0.02184 0.02185 -2.08989 D50 -0.06747 0.00013 0.00000 0.00900 0.00900 -0.05848 D51 -1.95797 0.00042 0.00000 -0.01104 -0.01102 -1.96899 D52 2.13228 -0.00081 0.00000 -0.02852 -0.02850 2.10378 D53 0.09127 0.00008 0.00000 -0.01701 -0.01698 0.07429 D54 1.65452 0.00028 0.00000 0.07624 0.07605 1.73057 D55 -1.93132 -0.00014 0.00000 0.00815 0.00814 -1.92317 D56 -0.22549 -0.00065 0.00000 0.08839 0.08871 -0.13678 D57 2.47186 -0.00107 0.00000 0.02031 0.02080 2.49266 D58 -2.65725 0.00074 0.00000 0.05448 0.05437 -2.60288 D59 0.04010 0.00032 0.00000 -0.01360 -0.01354 0.02656 D60 1.96672 0.00056 0.00000 -0.01338 -0.01334 1.95338 D61 -0.08178 -0.00025 0.00000 0.01878 0.01875 -0.06302 D62 -2.64546 0.00039 0.00000 -0.02522 -0.02482 -2.67028 D63 0.01795 -0.00027 0.00000 0.00282 0.00274 0.02070 D64 2.81250 -0.00008 0.00000 -0.04755 -0.04716 2.76535 Item Value Threshold Converged? Maximum Force 0.005981 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.157499 0.001800 NO RMS Displacement 0.027443 0.001200 NO Predicted change in Energy=-6.064943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920165 0.923487 -0.679024 2 6 0 -2.035256 -0.467184 -0.855558 3 6 0 -1.209200 -1.296466 -0.112055 4 6 0 -0.783681 -0.921024 1.281630 5 6 0 -0.697616 0.603703 1.488070 6 6 0 -0.959130 1.382279 0.221003 7 1 0 -2.435262 1.603534 -1.348693 8 1 0 -2.638184 -0.861729 -1.668628 9 1 0 -1.124903 -2.355264 -0.349711 10 1 0 0.189484 -1.400298 1.515857 11 1 0 0.286147 0.885644 1.912037 12 1 0 -0.731547 2.447231 0.290342 13 1 0 -1.452615 0.919417 2.238600 14 1 0 -1.511844 -1.355234 1.997611 15 6 0 2.351976 -0.187527 0.412392 16 6 0 0.703639 0.801889 -0.871202 17 6 0 0.645628 -0.582124 -1.086903 18 1 0 2.163033 -0.338598 1.483124 19 1 0 0.543645 1.620571 -1.550546 20 1 0 0.332522 -1.178259 -1.919706 21 1 0 3.406956 -0.204066 0.108032 22 8 0 1.647814 -1.219187 -0.333570 23 8 0 1.779889 1.082067 0.008105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406547 0.000000 3 C 2.398982 1.386677 0.000000 4 C 2.921982 2.517932 1.504786 0.000000 5 C 2.508622 2.903217 2.536288 1.541044 0.000000 6 C 1.394320 2.395317 2.710929 2.541833 1.509976 7 H 1.084549 2.165886 3.382677 4.002464 3.473658 8 H 2.163761 1.086403 2.157293 3.485215 3.984726 9 H 3.389851 2.156262 1.088411 2.198806 3.509344 10 H 3.829895 3.382865 2.148766 1.109782 2.191743 11 H 3.403357 3.857283 3.330858 2.192258 1.107713 12 H 2.162008 3.392132 3.795437 3.511483 2.198704 13 H 2.954852 3.440341 3.239594 2.179561 1.110402 14 H 3.538880 3.033672 2.132074 1.109680 2.181750 15 C 4.547168 4.575337 3.766532 3.335557 3.329135 16 C 2.633641 3.018664 2.939107 3.132928 2.751174 17 C 3.002752 2.693301 2.213820 2.787064 3.137033 18 H 4.789598 4.807452 3.851501 3.010472 3.011854 19 H 2.704781 3.390054 3.694703 4.030227 3.436269 20 H 3.321329 2.691544 2.378756 3.400093 3.981145 21 H 5.501731 5.533119 4.748754 4.410532 4.405055 22 O 4.176225 3.795125 2.866629 2.934269 3.484586 23 O 3.766655 4.207305 3.821846 3.493727 2.925263 6 7 8 9 10 6 C 0.000000 7 H 2.166072 0.000000 8 H 3.380163 2.494205 0.000000 9 H 3.784497 4.288017 2.502041 0.000000 10 H 3.276995 4.911003 4.292634 2.473846 0.000000 11 H 2.157998 4.307412 4.942286 4.196433 2.322033 12 H 1.091204 2.510160 4.292091 4.860901 4.141699 13 H 2.128019 3.781836 4.454715 4.186918 2.932563 14 H 3.309955 4.561224 3.866976 2.580640 1.768794 15 C 3.669379 5.406198 5.448568 4.167562 2.713821 16 C 2.072333 3.274649 3.817236 3.685530 3.288166 17 C 2.853900 3.786492 3.346641 2.611945 2.766195 18 H 3.781833 5.738935 5.767052 4.270450 2.241244 19 H 2.335274 2.985787 4.037301 4.475860 4.319018 20 H 3.578737 3.965483 2.998053 2.444241 3.445701 21 H 4.646714 6.286571 6.335042 5.037353 3.710131 22 O 3.724423 5.066531 4.503324 2.996479 2.362182 23 O 2.763634 4.458736 5.109711 4.514542 3.311321 11 12 13 14 15 11 H 0.000000 12 H 2.470658 0.000000 13 H 1.769485 2.578733 0.000000 14 H 2.874305 4.240563 2.288148 0.000000 15 C 2.769166 4.057704 4.362943 4.336539 0.000000 16 C 2.815623 2.473074 3.786042 4.218013 2.311618 17 C 3.358156 3.601445 4.209064 3.842735 2.305476 18 H 2.281542 4.190724 3.902083 3.847462 1.097720 19 H 3.549072 2.387123 4.339851 5.066545 3.223726 20 H 4.352483 4.377298 4.987832 4.333403 3.240129 21 H 3.765813 4.918315 5.423741 5.393541 1.098130 22 O 3.365590 4.415116 4.560958 3.928912 1.454863 23 O 2.427922 2.872393 3.930731 4.553469 1.450035 16 17 18 19 20 16 C 0.000000 17 C 1.401922 0.000000 18 H 2.995563 2.994472 0.000000 19 H 1.075800 2.253271 3.957767 0.000000 20 H 2.271140 1.070969 3.954119 2.830955 0.000000 21 H 3.046107 3.032446 1.859119 3.778720 3.809583 22 O 2.294616 1.406320 2.083570 3.280921 2.060946 23 O 1.417743 2.292405 2.083452 2.060989 3.304603 21 22 23 21 H 0.000000 22 O 2.078476 0.000000 23 O 2.076408 2.330226 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993746 -0.775145 -0.670838 2 6 0 2.048830 0.629166 -0.727855 3 6 0 1.161791 1.355687 0.052016 4 6 0 0.710870 0.846000 1.394131 5 6 0 0.690128 -0.692991 1.470894 6 6 0 1.027571 -1.350000 0.153890 7 1 0 2.560993 -1.373062 -1.375800 8 1 0 2.657762 1.116920 -1.483878 9 1 0 1.035322 2.425945 -0.100277 10 1 0 -0.290614 1.260390 1.632723 11 1 0 -0.292114 -1.052791 1.835274 12 1 0 0.848229 -2.426031 0.127064 13 1 0 1.435210 -1.036965 2.218909 14 1 0 1.394997 1.250277 2.168675 15 6 0 -2.358029 0.050205 0.357548 16 6 0 -0.625550 -0.753975 -0.944522 17 6 0 -0.625913 0.644476 -1.043106 18 1 0 -2.210082 0.118965 1.443077 19 1 0 -0.406020 -1.504790 -1.683054 20 1 0 -0.315195 1.321752 -1.812344 21 1 0 -3.402551 0.045595 0.018662 22 8 0 -1.680075 1.171032 -0.275501 23 8 0 -1.714501 -1.154376 -0.129746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000372 1.0990764 1.0242582 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4626136197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014492 -0.004548 -0.004868 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.530495171381E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000061790 -0.001019212 -0.000815956 2 6 -0.000742026 0.000771632 -0.000662210 3 6 0.001087701 -0.000044597 -0.000187502 4 6 0.000207879 0.000123381 0.000001715 5 6 -0.000434361 -0.000160831 0.000465728 6 6 0.000157377 0.000410216 0.000501601 7 1 -0.000269137 0.000101119 0.000370759 8 1 -0.000286986 -0.000008238 0.000243186 9 1 0.000119642 -0.000109876 0.000092762 10 1 -0.000228245 -0.000144882 0.000294591 11 1 0.000106128 -0.000069874 -0.000173250 12 1 0.000120748 0.000027983 -0.000106163 13 1 0.000102260 -0.000047257 0.000150271 14 1 -0.000161934 0.000133322 -0.000082696 15 6 0.000276940 -0.000122936 0.000139326 16 6 -0.000035659 0.000196785 -0.000352059 17 6 -0.000980684 -0.000489136 0.000703796 18 1 -0.000154632 0.000025127 -0.000021493 19 1 0.000481522 0.000318784 -0.000211303 20 1 0.000290967 0.000013920 -0.000181536 21 1 -0.000090488 0.000049243 -0.000263554 22 8 0.000413062 0.000086041 0.000043148 23 8 -0.000041864 -0.000040716 0.000050840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087701 RMS 0.000359580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840083 RMS 0.000186356 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.20652 0.00168 0.00630 0.00664 0.00796 Eigenvalues --- 0.01149 0.01283 0.01661 0.02135 0.02452 Eigenvalues --- 0.02560 0.02770 0.03130 0.03530 0.03722 Eigenvalues --- 0.03840 0.04168 0.04774 0.05728 0.05867 Eigenvalues --- 0.06647 0.06840 0.07097 0.07538 0.07835 Eigenvalues --- 0.08292 0.08850 0.09143 0.09305 0.09461 Eigenvalues --- 0.10167 0.10224 0.10656 0.12338 0.14914 Eigenvalues --- 0.15806 0.17718 0.20799 0.24501 0.24955 Eigenvalues --- 0.25105 0.25349 0.25662 0.25725 0.25828 Eigenvalues --- 0.26449 0.26973 0.27450 0.27784 0.27969 Eigenvalues --- 0.28251 0.32151 0.32283 0.35032 0.35734 Eigenvalues --- 0.36434 0.38565 0.43609 0.45419 0.53636 Eigenvalues --- 0.57941 0.65073 0.74882 Eigenvectors required to have negative eigenvalues: R15 R1 R20 D32 R4 1 -0.60382 -0.22064 0.21926 0.20492 0.20468 R2 D58 D15 D38 D35 1 0.17423 0.16464 -0.14788 0.14466 0.14300 RFO step: Lambda0=4.424872968D-06 Lambda=-2.08092364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067372 RMS(Int)= 0.00039381 Iteration 2 RMS(Cart)= 0.00045540 RMS(Int)= 0.00018082 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65799 -0.00052 0.00000 -0.00088 -0.00082 2.65717 R2 2.63488 0.00070 0.00000 -0.00462 -0.00453 2.63035 R3 2.04950 -0.00004 0.00000 0.00103 0.00103 2.05053 R4 2.62044 0.00084 0.00000 0.00590 0.00587 2.62631 R5 2.05300 -0.00002 0.00000 -0.00162 -0.00162 2.05139 R6 2.84363 0.00026 0.00000 0.00368 0.00358 2.84721 R7 2.05680 0.00010 0.00000 0.00116 0.00116 2.05796 R8 2.91215 -0.00015 0.00000 -0.00023 -0.00029 2.91186 R9 2.09718 -0.00008 0.00000 -0.00172 -0.00172 2.09546 R10 2.09699 0.00000 0.00000 0.00068 0.00068 2.09767 R11 2.85344 0.00027 0.00000 -0.00446 -0.00441 2.84903 R12 2.09328 0.00001 0.00000 0.00078 0.00078 2.09406 R13 2.09836 0.00002 0.00000 -0.00011 -0.00011 2.09825 R14 2.06208 0.00005 0.00000 -0.00257 -0.00257 2.05950 R15 3.91614 0.00017 0.00000 0.09553 0.09553 4.01167 R16 2.07439 0.00000 0.00000 -0.00026 -0.00026 2.07413 R17 2.07517 -0.00001 0.00000 0.00006 0.00006 2.07523 R18 2.74929 -0.00011 0.00000 -0.00364 -0.00379 2.74551 R19 2.74017 -0.00003 0.00000 0.00306 0.00289 2.74306 R20 2.64925 0.00041 0.00000 -0.00220 -0.00201 2.64724 R21 2.03297 0.00030 0.00000 -0.00406 -0.00406 2.02891 R22 2.67915 0.00000 0.00000 -0.00675 -0.00670 2.67244 R23 2.02384 0.00005 0.00000 0.00297 0.00297 2.02681 R24 2.65756 0.00026 0.00000 0.00875 0.00882 2.66638 A1 2.05188 0.00023 0.00000 0.00372 0.00374 2.05562 A2 2.09855 -0.00003 0.00000 0.00074 0.00071 2.09926 A3 2.11718 -0.00018 0.00000 -0.00237 -0.00241 2.11477 A4 2.06604 -0.00028 0.00000 -0.00731 -0.00739 2.05865 A5 2.09256 0.00012 0.00000 0.00409 0.00415 2.09671 A6 2.11145 0.00017 0.00000 0.00315 0.00318 2.11463 A7 2.11278 -0.00008 0.00000 -0.01163 -0.01219 2.10059 A8 2.10694 0.00015 0.00000 0.00065 0.00046 2.10740 A9 2.00759 -0.00015 0.00000 -0.00231 -0.00241 2.00518 A10 1.96787 0.00018 0.00000 0.00059 0.00016 1.96802 A11 1.91314 0.00001 0.00000 0.00431 0.00445 1.91758 A12 1.89061 -0.00007 0.00000 -0.00544 -0.00532 1.88530 A13 1.92841 -0.00004 0.00000 0.00137 0.00146 1.92987 A14 1.91491 -0.00007 0.00000 -0.00184 -0.00170 1.91321 A15 1.84445 -0.00002 0.00000 0.00088 0.00083 1.84528 A16 1.96934 -0.00016 0.00000 -0.00172 -0.00198 1.96737 A17 1.93125 -0.00005 0.00000 -0.00006 0.00000 1.93125 A18 1.91122 0.00007 0.00000 0.00070 0.00079 1.91201 A19 1.92169 0.00006 0.00000 -0.00042 -0.00034 1.92135 A20 1.87844 0.00010 0.00000 0.00308 0.00316 1.88160 A21 1.84708 -0.00001 0.00000 -0.00146 -0.00150 1.84558 A22 2.08445 -0.00008 0.00000 0.00900 0.00858 2.09304 A23 2.10122 -0.00001 0.00000 0.00375 0.00349 2.10470 A24 1.69177 0.00002 0.00000 -0.01648 -0.01636 1.67540 A25 1.99739 0.00007 0.00000 0.00567 0.00545 2.00284 A26 1.73036 -0.00006 0.00000 -0.01812 -0.01805 1.71231 A27 1.71073 0.00007 0.00000 -0.00449 -0.00445 1.70628 A28 2.01932 0.00022 0.00000 0.00375 0.00375 2.02307 A29 1.89572 -0.00008 0.00000 0.00138 0.00143 1.89715 A30 1.90133 -0.00005 0.00000 -0.00282 -0.00276 1.89856 A31 1.88830 -0.00004 0.00000 -0.00009 -0.00008 1.88822 A32 1.89119 -0.00011 0.00000 -0.00236 -0.00235 1.88884 A33 1.86184 0.00004 0.00000 -0.00011 -0.00025 1.86159 A34 1.90115 -0.00051 0.00000 -0.01439 -0.01430 1.88685 A35 1.57115 0.00035 0.00000 -0.02543 -0.02516 1.54600 A36 1.79966 0.00025 0.00000 -0.00839 -0.00843 1.79124 A37 2.27570 0.00021 0.00000 0.02113 0.02052 2.29622 A38 1.89857 -0.00004 0.00000 0.00522 0.00506 1.90363 A39 1.93281 -0.00020 0.00000 0.00450 0.00387 1.93669 A40 2.32028 0.00001 0.00000 -0.01301 -0.01379 2.30649 A41 1.91273 -0.00017 0.00000 -0.00462 -0.00482 1.90790 A42 1.95276 0.00001 0.00000 -0.00919 -0.01011 1.94265 A43 1.87376 0.00008 0.00000 0.00060 0.00077 1.87453 A44 1.87486 0.00010 0.00000 0.00002 0.00014 1.87499 D1 0.01989 -0.00013 0.00000 -0.01517 -0.01518 0.00471 D2 -2.94998 -0.00022 0.00000 -0.01501 -0.01511 -2.96509 D3 2.97528 0.00002 0.00000 -0.00301 -0.00295 2.97233 D4 0.00541 -0.00007 0.00000 -0.00286 -0.00287 0.00253 D5 -0.64348 -0.00010 0.00000 0.01258 0.01269 -0.63078 D6 2.98960 -0.00008 0.00000 -0.03124 -0.03118 2.95842 D7 1.18243 -0.00018 0.00000 -0.01647 -0.01645 1.16598 D8 2.68642 -0.00026 0.00000 -0.00007 -0.00001 2.68641 D9 0.03631 -0.00025 0.00000 -0.04389 -0.04389 -0.00758 D10 -1.77086 -0.00034 0.00000 -0.02913 -0.02916 -1.80002 D11 0.57826 0.00025 0.00000 0.03515 0.03500 0.61326 D12 -2.93372 -0.00006 0.00000 -0.00775 -0.00788 -2.94160 D13 -2.73699 0.00033 0.00000 0.03507 0.03500 -2.70198 D14 0.03422 0.00003 0.00000 -0.00783 -0.00788 0.02635 D15 -0.51877 -0.00023 0.00000 -0.05606 -0.05607 -0.57484 D16 -2.67481 -0.00031 0.00000 -0.06144 -0.06137 -2.73619 D17 1.60386 -0.00025 0.00000 -0.06179 -0.06180 1.54206 D18 2.97338 0.00000 0.00000 -0.01620 -0.01630 2.95708 D19 0.81734 -0.00008 0.00000 -0.02158 -0.02161 0.79573 D20 -1.18718 -0.00002 0.00000 -0.02193 -0.02203 -1.20921 D21 -0.07422 0.00000 0.00000 0.05309 0.05309 -0.02114 D22 -2.23616 0.00007 0.00000 0.05496 0.05499 -2.18116 D23 2.01754 0.00007 0.00000 0.05635 0.05635 2.07389 D24 2.07332 0.00010 0.00000 0.06014 0.06008 2.13341 D25 -0.08861 0.00018 0.00000 0.06200 0.06199 -0.02662 D26 -2.11810 0.00018 0.00000 0.06340 0.06335 -2.05476 D27 -2.18304 0.00001 0.00000 0.06092 0.06093 -2.12210 D28 1.93822 0.00009 0.00000 0.06278 0.06284 2.00106 D29 -0.09127 0.00009 0.00000 0.06418 0.06419 -0.02708 D30 0.64546 0.00009 0.00000 -0.03500 -0.03502 0.61044 D31 -2.95973 0.00006 0.00000 0.00574 0.00582 -2.95391 D32 -1.15858 0.00013 0.00000 -0.00695 -0.00689 -1.16547 D33 2.81265 -0.00005 0.00000 -0.03665 -0.03671 2.77593 D34 -0.79254 -0.00008 0.00000 0.00409 0.00412 -0.78841 D35 1.00861 -0.00001 0.00000 -0.00859 -0.00859 1.00002 D36 -1.46508 0.00003 0.00000 -0.03690 -0.03693 -1.50201 D37 1.21292 0.00000 0.00000 0.00383 0.00391 1.21683 D38 3.01407 0.00007 0.00000 -0.00885 -0.00881 3.00526 D39 -1.01953 -0.00014 0.00000 -0.00219 -0.00229 -1.02182 D40 1.30604 0.00009 0.00000 0.00454 0.00460 1.31064 D41 -3.03409 -0.00001 0.00000 0.00204 0.00190 -3.03218 D42 1.09918 -0.00024 0.00000 -0.00151 -0.00150 1.09768 D43 -2.85843 0.00000 0.00000 0.00522 0.00539 -2.85304 D44 -0.91537 -0.00010 0.00000 0.00272 0.00269 -0.91268 D45 3.13216 -0.00016 0.00000 -0.00104 -0.00107 3.13109 D46 -0.82545 0.00008 0.00000 0.00569 0.00582 -0.81963 D47 1.11761 -0.00002 0.00000 0.00320 0.00312 1.12073 D48 1.98852 -0.00007 0.00000 -0.00078 -0.00081 1.98771 D49 -2.08989 0.00012 0.00000 0.00473 0.00474 -2.08515 D50 -0.05848 0.00000 0.00000 0.00188 0.00183 -0.05665 D51 -1.96899 -0.00002 0.00000 -0.01310 -0.01306 -1.98205 D52 2.10378 -0.00020 0.00000 -0.01432 -0.01432 2.08947 D53 0.07429 -0.00011 0.00000 -0.01298 -0.01292 0.06137 D54 1.73057 0.00017 0.00000 0.06371 0.06345 1.79402 D55 -1.92317 -0.00022 0.00000 -0.00421 -0.00416 -1.92734 D56 -0.13678 0.00004 0.00000 0.10186 0.10205 -0.03473 D57 2.49266 -0.00035 0.00000 0.03394 0.03444 2.52710 D58 -2.60288 0.00019 0.00000 0.04928 0.04898 -2.55390 D59 0.02656 -0.00020 0.00000 -0.01864 -0.01863 0.00793 D60 1.95338 -0.00028 0.00000 0.00114 0.00118 1.95456 D61 -0.06302 0.00019 0.00000 0.01940 0.01941 -0.04361 D62 -2.67028 0.00015 0.00000 -0.02906 -0.02887 -2.69916 D63 0.02070 0.00012 0.00000 0.01030 0.01028 0.03098 D64 2.76535 -0.00016 0.00000 -0.04388 -0.04386 2.72149 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.092520 0.001800 NO RMS Displacement 0.020744 0.001200 NO Predicted change in Energy=-1.112928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931397 0.924692 -0.670562 2 6 0 -2.026624 -0.465274 -0.860514 3 6 0 -1.175032 -1.282842 -0.127119 4 6 0 -0.790465 -0.912679 1.281842 5 6 0 -0.698289 0.610763 1.493903 6 6 0 -0.985005 1.392101 0.236808 7 1 0 -2.460852 1.604555 -1.330029 8 1 0 -2.629223 -0.864597 -1.670345 9 1 0 -1.075943 -2.340633 -0.366365 10 1 0 0.166988 -1.402369 1.552182 11 1 0 0.295442 0.889824 1.897103 12 1 0 -0.751980 2.455035 0.297017 13 1 0 -1.434566 0.923964 2.263750 14 1 0 -1.551027 -1.339245 1.968697 15 6 0 2.354574 -0.197231 0.408413 16 6 0 0.713796 0.789205 -0.884459 17 6 0 0.636732 -0.595663 -1.080942 18 1 0 2.170624 -0.336723 1.481443 19 1 0 0.535039 1.613881 -1.548302 20 1 0 0.355013 -1.187648 -1.929784 21 1 0 3.406981 -0.217098 0.095355 22 8 0 1.643935 -1.231154 -0.324251 23 8 0 1.782611 1.071998 -0.002636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406114 0.000000 3 C 2.395960 1.389782 0.000000 4 C 2.913682 2.513554 1.506680 0.000000 5 C 2.510779 2.909571 2.537860 1.540889 0.000000 6 C 1.391922 2.395605 2.706265 2.538100 1.507642 7 H 1.085096 2.166377 3.381921 3.993562 3.474024 8 H 2.165199 1.085547 2.161284 3.478327 3.989694 9 H 3.389201 2.159849 1.089027 2.199350 3.509125 10 H 3.841747 3.392814 2.152988 1.108871 2.191986 11 H 3.398960 3.851328 3.313645 2.192431 1.108127 12 H 2.160829 3.390103 3.785577 3.508969 2.199263 13 H 2.976075 3.470092 3.263986 2.179969 1.110344 14 H 3.497968 2.999076 2.130024 1.110037 2.180624 15 C 4.559873 4.569127 3.731416 3.341558 3.339329 16 C 2.657283 3.013999 2.904240 3.138801 2.771720 17 C 3.012504 2.675641 2.159741 2.778514 3.141269 18 H 4.800924 4.808137 3.830930 3.023179 3.021349 19 H 2.707160 3.370171 3.651727 4.018729 3.432544 20 H 3.357871 2.708756 2.366369 3.420859 4.008162 21 H 5.512585 5.522620 4.709580 4.417028 4.415261 22 O 4.189344 3.787764 2.826324 2.933814 3.490610 23 O 3.776463 4.196359 3.782646 3.494216 2.933808 6 7 8 9 10 6 C 0.000000 7 H 2.162924 0.000000 8 H 3.381327 2.498175 0.000000 9 H 3.782246 4.290819 2.508331 0.000000 10 H 3.296416 4.924864 4.300311 2.471041 0.000000 11 H 2.156016 4.303763 4.935417 4.176103 2.321555 12 H 1.089842 2.508155 4.291214 4.852161 4.159268 13 H 2.128322 3.798910 4.483666 4.207577 2.912581 14 H 3.283302 4.513905 3.824974 2.584763 1.768911 15 C 3.702460 5.427425 5.441034 4.118605 2.747016 16 C 2.122886 3.307827 3.811621 3.642454 3.322532 17 C 2.884042 3.807628 3.329592 2.547312 2.793704 18 H 3.807353 5.755303 5.766364 4.239133 2.270499 19 H 2.355066 3.003847 4.021232 4.430623 4.341225 20 H 3.625585 4.010636 3.012862 2.412735 3.493644 21 H 4.679644 6.307266 6.322397 4.981887 3.744966 22 O 3.756005 5.089412 4.495132 2.937764 2.394095 23 O 2.796336 4.478009 5.098620 4.466506 3.339190 11 12 13 14 15 11 H 0.000000 12 H 2.471286 0.000000 13 H 1.768763 2.584210 0.000000 14 H 2.895396 4.222505 2.285330 0.000000 15 C 2.763677 4.086270 4.365425 4.358027 0.000000 16 C 2.814646 2.513837 3.813770 4.219031 2.310136 17 C 3.345430 3.624093 4.217405 3.826161 2.308226 18 H 2.278925 4.211697 3.898555 3.884991 1.097583 19 H 3.528807 2.401908 4.345926 5.043997 3.227936 20 H 4.354825 4.410581 5.024662 4.342134 3.232079 21 H 3.762080 4.947517 5.426282 5.417607 1.098162 22 O 3.354310 4.440088 4.562834 3.934092 1.452860 23 O 2.419477 2.902884 3.938102 4.562169 1.451566 16 17 18 19 20 16 C 0.000000 17 C 1.400858 0.000000 18 H 2.997925 2.997615 0.000000 19 H 1.073653 2.260719 3.957190 0.000000 20 H 2.264813 1.072541 3.956891 2.833108 0.000000 21 H 3.037421 3.033359 1.861217 3.781817 3.789150 22 O 2.293653 1.410989 2.082772 3.289708 2.059357 23 O 1.414195 2.292787 2.082676 2.058921 3.295137 21 22 23 21 H 0.000000 22 O 2.076706 0.000000 23 O 2.076042 2.329630 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013704 -0.723466 -0.696224 2 6 0 2.029629 0.682461 -0.712659 3 6 0 1.110166 1.353713 0.084526 4 6 0 0.710159 0.791530 1.423940 5 6 0 0.704767 -0.749189 1.446213 6 6 0 1.072812 -1.352130 0.114302 7 1 0 2.601359 -1.285703 -1.414545 8 1 0 2.628938 1.212113 -1.446627 9 1 0 0.953712 2.425566 -0.027869 10 1 0 -0.282306 1.188968 1.718306 11 1 0 -0.280918 -1.131824 1.777818 12 1 0 0.903126 -2.425898 0.036937 13 1 0 1.437237 -1.112492 2.197453 14 1 0 1.424269 1.172758 2.183477 15 6 0 -2.360478 0.011553 0.361474 16 6 0 -0.627952 -0.713223 -0.983807 17 6 0 -0.629661 0.687426 -1.007969 18 1 0 -2.214907 0.028012 1.449237 19 1 0 -0.381312 -1.438327 -1.736219 20 1 0 -0.361133 1.394527 -1.768394 21 1 0 -3.403144 0.009991 0.016792 22 8 0 -1.693985 1.166570 -0.215175 23 8 0 -1.701490 -1.162789 -0.180468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000522 1.0978455 1.0238489 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3887194625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.020111 -0.001192 -0.006360 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.542233001511E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000521109 -0.000880262 -0.000562147 2 6 -0.000508629 0.001117521 -0.000488883 3 6 0.001432174 -0.000432977 -0.000185609 4 6 0.000194908 -0.000096874 0.000109292 5 6 -0.000090334 -0.000166450 0.000230561 6 6 0.000998561 0.000554384 -0.000184984 7 1 -0.000041435 -0.000069618 -0.000006475 8 1 -0.000036816 -0.000008796 0.000049268 9 1 -0.000242183 -0.000225885 0.000131958 10 1 -0.000029722 -0.000012042 -0.000005463 11 1 0.000118588 -0.000027824 -0.000214253 12 1 -0.000066226 0.000154423 0.000110534 13 1 0.000047200 -0.000038406 0.000068471 14 1 -0.000034101 0.000051576 -0.000008379 15 6 -0.000046848 0.000002034 0.000042212 16 6 -0.000276705 0.001025090 0.000969042 17 6 -0.001041607 -0.001082603 0.000543403 18 1 0.000014333 -0.000003919 0.000002040 19 1 0.000035372 0.000145646 -0.000357412 20 1 0.000011897 -0.000007912 -0.000250803 21 1 0.000014754 -0.000006116 0.000007220 22 8 0.000090151 -0.000043421 -0.000000240 23 8 -0.000022224 0.000052432 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432174 RMS 0.000416523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505052 RMS 0.000318671 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20659 0.00129 0.00628 0.00665 0.00796 Eigenvalues --- 0.01149 0.01302 0.01658 0.02131 0.02451 Eigenvalues --- 0.02559 0.02768 0.03129 0.03529 0.03720 Eigenvalues --- 0.03839 0.04171 0.04770 0.05727 0.05868 Eigenvalues --- 0.06646 0.06840 0.07091 0.07537 0.07812 Eigenvalues --- 0.08281 0.08846 0.09140 0.09301 0.09455 Eigenvalues --- 0.10157 0.10201 0.10646 0.12336 0.14889 Eigenvalues --- 0.15778 0.17701 0.20778 0.24500 0.24951 Eigenvalues --- 0.25105 0.25347 0.25661 0.25722 0.25827 Eigenvalues --- 0.26448 0.26972 0.27449 0.27778 0.27967 Eigenvalues --- 0.28245 0.32143 0.32274 0.35018 0.35729 Eigenvalues --- 0.36427 0.38558 0.43592 0.45413 0.53620 Eigenvalues --- 0.57920 0.65066 0.74856 Eigenvectors required to have negative eigenvalues: R15 R1 R20 R4 D32 1 0.59123 0.22034 -0.21958 -0.20533 -0.20402 R2 D58 D15 A24 D38 1 -0.17404 -0.17014 0.15506 0.14475 -0.14384 RFO step: Lambda0=3.021164264D-05 Lambda=-4.83746392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00727747 RMS(Int)= 0.00005186 Iteration 2 RMS(Cart)= 0.00006821 RMS(Int)= 0.00002658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65717 -0.00049 0.00000 0.00043 0.00044 2.65761 R2 2.63035 0.00080 0.00000 -0.00245 -0.00245 2.62790 R3 2.05053 -0.00002 0.00000 0.00047 0.00047 2.05100 R4 2.62631 0.00102 0.00000 0.00182 0.00182 2.62813 R5 2.05139 -0.00001 0.00000 -0.00041 -0.00041 2.05098 R6 2.84721 0.00020 0.00000 0.00163 0.00163 2.84885 R7 2.05796 0.00017 0.00000 0.00101 0.00101 2.05897 R8 2.91186 0.00011 0.00000 0.00042 0.00041 2.91227 R9 2.09546 -0.00002 0.00000 -0.00064 -0.00064 2.09483 R10 2.09767 0.00000 0.00000 0.00016 0.00016 2.09782 R11 2.84903 0.00019 0.00000 -0.00083 -0.00083 2.84820 R12 2.09406 0.00002 0.00000 0.00065 0.00065 2.09471 R13 2.09825 0.00001 0.00000 -0.00029 -0.00029 2.09795 R14 2.05950 0.00014 0.00000 -0.00069 -0.00069 2.05882 R15 4.01167 -0.00151 0.00000 0.03986 0.03986 4.05153 R16 2.07413 0.00000 0.00000 -0.00003 -0.00003 2.07410 R17 2.07523 0.00001 0.00000 0.00007 0.00007 2.07529 R18 2.74551 0.00018 0.00000 -0.00118 -0.00119 2.74432 R19 2.74306 0.00015 0.00000 0.00133 0.00132 2.74438 R20 2.64724 0.00094 0.00000 -0.00036 -0.00034 2.64690 R21 2.02891 0.00033 0.00000 -0.00079 -0.00079 2.02812 R22 2.67244 -0.00010 0.00000 -0.00358 -0.00358 2.66886 R23 2.02681 0.00020 0.00000 0.00163 0.00163 2.02844 R24 2.66638 0.00006 0.00000 0.00287 0.00288 2.66926 A1 2.05562 -0.00009 0.00000 0.00281 0.00281 2.05843 A2 2.09926 -0.00010 0.00000 -0.00205 -0.00206 2.09720 A3 2.11477 0.00017 0.00000 -0.00032 -0.00032 2.11445 A4 2.05865 0.00004 0.00000 -0.00025 -0.00024 2.05841 A5 2.09671 0.00000 0.00000 0.00033 0.00033 2.09704 A6 2.11463 -0.00006 0.00000 -0.00005 -0.00005 2.11458 A7 2.10059 -0.00008 0.00000 -0.00324 -0.00329 2.09729 A8 2.10740 0.00005 0.00000 -0.00098 -0.00102 2.10638 A9 2.00518 -0.00002 0.00000 -0.00168 -0.00171 2.00346 A10 1.96802 0.00005 0.00000 0.00106 0.00102 1.96905 A11 1.91758 -0.00013 0.00000 0.00064 0.00065 1.91823 A12 1.88530 0.00010 0.00000 -0.00167 -0.00166 1.88364 A13 1.92987 0.00005 0.00000 0.00051 0.00052 1.93039 A14 1.91321 -0.00010 0.00000 -0.00113 -0.00112 1.91209 A15 1.84528 0.00002 0.00000 0.00048 0.00048 1.84576 A16 1.96737 -0.00006 0.00000 0.00118 0.00114 1.96851 A17 1.93125 -0.00015 0.00000 -0.00086 -0.00086 1.93039 A18 1.91201 0.00016 0.00000 0.00008 0.00009 1.91210 A19 1.92135 0.00001 0.00000 -0.00224 -0.00223 1.91913 A20 1.88160 0.00002 0.00000 0.00171 0.00172 1.88332 A21 1.84558 0.00004 0.00000 0.00016 0.00015 1.84573 A22 2.09304 0.00017 0.00000 0.00449 0.00437 2.09741 A23 2.10470 -0.00005 0.00000 0.00167 0.00164 2.10634 A24 1.67540 -0.00008 0.00000 -0.00694 -0.00691 1.66849 A25 2.00284 0.00000 0.00000 0.00126 0.00123 2.00407 A26 1.71231 -0.00096 0.00000 -0.01311 -0.01309 1.69921 A27 1.70628 0.00075 0.00000 0.00276 0.00276 1.70903 A28 2.02307 -0.00001 0.00000 -0.00040 -0.00040 2.02267 A29 1.89715 -0.00013 0.00000 0.00083 0.00083 1.89798 A30 1.89856 -0.00005 0.00000 -0.00069 -0.00069 1.89788 A31 1.88822 0.00003 0.00000 0.00038 0.00038 1.88860 A32 1.88884 -0.00003 0.00000 -0.00026 -0.00026 1.88858 A33 1.86159 0.00021 0.00000 0.00020 0.00018 1.86178 A34 1.88685 -0.00119 0.00000 -0.00630 -0.00629 1.88056 A35 1.54600 0.00067 0.00000 -0.01325 -0.01322 1.53277 A36 1.79124 0.00038 0.00000 -0.00009 -0.00009 1.79115 A37 2.29622 0.00003 0.00000 0.00557 0.00542 2.30165 A38 1.90363 0.00015 0.00000 0.00249 0.00246 1.90609 A39 1.93669 -0.00003 0.00000 0.00409 0.00400 1.94069 A40 2.30649 -0.00004 0.00000 -0.00542 -0.00548 2.30100 A41 1.90790 -0.00027 0.00000 -0.00204 -0.00206 1.90585 A42 1.94265 0.00020 0.00000 -0.00180 -0.00190 1.94075 A43 1.87453 0.00004 0.00000 0.00001 0.00002 1.87454 A44 1.87499 -0.00012 0.00000 -0.00044 -0.00043 1.87456 D1 0.00471 -0.00021 0.00000 -0.00557 -0.00557 -0.00086 D2 -2.96509 -0.00009 0.00000 -0.00580 -0.00581 -2.97090 D3 2.97233 -0.00032 0.00000 -0.00279 -0.00279 2.96954 D4 0.00253 -0.00021 0.00000 -0.00303 -0.00302 -0.00049 D5 -0.63078 0.00015 0.00000 0.01385 0.01387 -0.61691 D6 2.95842 -0.00016 0.00000 -0.00549 -0.00549 2.95293 D7 1.16598 -0.00098 0.00000 -0.00479 -0.00480 1.16118 D8 2.68641 0.00029 0.00000 0.01122 0.01124 2.69764 D9 -0.00758 -0.00002 0.00000 -0.00812 -0.00812 -0.01570 D10 -1.80002 -0.00084 0.00000 -0.00742 -0.00743 -1.80744 D11 0.61326 0.00010 0.00000 0.00351 0.00351 0.61677 D12 -2.94160 -0.00007 0.00000 -0.01348 -0.01348 -2.95508 D13 -2.70198 -0.00001 0.00000 0.00379 0.00379 -2.69820 D14 0.02635 -0.00018 0.00000 -0.01320 -0.01320 0.01315 D15 -0.57484 -0.00002 0.00000 -0.01117 -0.01117 -0.58601 D16 -2.73619 -0.00003 0.00000 -0.01307 -0.01306 -2.74925 D17 1.54206 -0.00004 0.00000 -0.01306 -0.01306 1.52900 D18 2.95708 0.00012 0.00000 0.00469 0.00468 2.96176 D19 0.79573 0.00011 0.00000 0.00279 0.00279 0.79852 D20 -1.20921 0.00010 0.00000 0.00280 0.00279 -1.20642 D21 -0.02114 0.00007 0.00000 0.01903 0.01903 -0.00210 D22 -2.18116 0.00022 0.00000 0.02175 0.02175 -2.15941 D23 2.07389 0.00016 0.00000 0.02201 0.02201 2.09590 D24 2.13341 -0.00002 0.00000 0.02102 0.02102 2.15442 D25 -0.02662 0.00013 0.00000 0.02374 0.02374 -0.00289 D26 -2.05476 0.00007 0.00000 0.02400 0.02400 -2.03076 D27 -2.12210 -0.00003 0.00000 0.02123 0.02124 -2.10087 D28 2.00106 0.00012 0.00000 0.02395 0.02396 2.02501 D29 -0.02708 0.00007 0.00000 0.02422 0.02422 -0.00286 D30 0.61044 -0.00006 0.00000 -0.02124 -0.02125 0.58919 D31 -2.95391 0.00022 0.00000 -0.00294 -0.00293 -2.95683 D32 -1.16547 0.00058 0.00000 -0.00612 -0.00610 -1.17157 D33 2.77593 -0.00029 0.00000 -0.02320 -0.02321 2.75272 D34 -0.78841 -0.00001 0.00000 -0.00489 -0.00489 -0.79330 D35 1.00002 0.00035 0.00000 -0.00807 -0.00806 0.99196 D36 -1.50201 -0.00023 0.00000 -0.02324 -0.02325 -1.52526 D37 1.21683 0.00005 0.00000 -0.00494 -0.00493 1.21190 D38 3.00526 0.00041 0.00000 -0.00812 -0.00811 2.99715 D39 -1.02182 0.00002 0.00000 0.00404 0.00399 -1.01783 D40 1.31064 0.00001 0.00000 0.00268 0.00269 1.31334 D41 -3.03218 0.00015 0.00000 0.00382 0.00378 -3.02840 D42 1.09768 -0.00003 0.00000 0.00432 0.00432 1.10200 D43 -2.85304 -0.00004 0.00000 0.00296 0.00302 -2.85002 D44 -0.91268 0.00011 0.00000 0.00409 0.00411 -0.90857 D45 3.13109 -0.00008 0.00000 0.00332 0.00329 3.13439 D46 -0.81963 -0.00008 0.00000 0.00196 0.00200 -0.81763 D47 1.12073 0.00006 0.00000 0.00309 0.00309 1.12382 D48 1.98771 0.00001 0.00000 -0.00083 -0.00084 1.98687 D49 -2.08515 -0.00006 0.00000 -0.00053 -0.00053 -2.08569 D50 -0.05665 0.00003 0.00000 -0.00055 -0.00056 -0.05720 D51 -1.98205 -0.00011 0.00000 -0.00520 -0.00520 -1.98724 D52 2.08947 -0.00005 0.00000 -0.00407 -0.00407 2.08540 D53 0.06137 -0.00017 0.00000 -0.00448 -0.00447 0.05690 D54 1.79402 0.00002 0.00000 0.01340 0.01336 1.80738 D55 -1.92734 -0.00016 0.00000 -0.00640 -0.00640 -1.93374 D56 -0.03473 0.00022 0.00000 0.03579 0.03582 0.00109 D57 2.52710 0.00004 0.00000 0.01600 0.01606 2.54316 D58 -2.55390 -0.00006 0.00000 0.01137 0.01132 -2.54258 D59 0.00793 -0.00024 0.00000 -0.00843 -0.00844 -0.00051 D60 1.95456 -0.00084 0.00000 0.00177 0.00178 1.95634 D61 -0.04361 0.00026 0.00000 0.00795 0.00795 -0.03566 D62 -2.69916 0.00003 0.00000 -0.01182 -0.01181 -2.71097 D63 0.03098 0.00012 0.00000 0.00549 0.00549 0.03647 D64 2.72149 -0.00007 0.00000 -0.01119 -0.01120 2.71029 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.031926 0.001800 NO RMS Displacement 0.007282 0.001200 NO Predicted change in Energy=-9.395143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935387 0.924467 -0.670169 2 6 0 -2.022465 -0.465778 -0.863690 3 6 0 -1.165740 -1.280521 -0.131303 4 6 0 -0.790226 -0.909437 1.280779 5 6 0 -0.696874 0.614038 1.493652 6 6 0 -0.998783 1.397908 0.242229 7 1 0 -2.467330 1.601403 -1.331050 8 1 0 -2.622338 -0.866818 -1.674405 9 1 0 -1.070289 -2.340227 -0.365934 10 1 0 0.163271 -1.401404 1.559460 11 1 0 0.302829 0.892978 1.882880 12 1 0 -0.768875 2.461180 0.301876 13 1 0 -1.421965 0.925245 2.274620 14 1 0 -1.558201 -1.333313 1.961154 15 6 0 2.355163 -0.202726 0.408516 16 6 0 0.719190 0.786986 -0.885594 17 6 0 0.633224 -0.597729 -1.078135 18 1 0 2.172889 -0.340821 1.481998 19 1 0 0.531336 1.614636 -1.542511 20 1 0 0.358125 -1.186057 -1.932761 21 1 0 3.407184 -0.223964 0.094128 22 8 0 1.642132 -1.235233 -0.322569 23 8 0 1.784460 1.068049 -0.001966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406348 0.000000 3 C 2.396812 1.390746 0.000000 4 C 2.912181 2.512766 1.507544 0.000000 5 C 2.512449 2.912087 2.539619 1.541105 0.000000 6 C 1.390627 2.396728 2.709498 2.538882 1.507202 7 H 1.085343 2.165541 3.382162 3.992324 3.476829 8 H 2.165432 1.085330 2.161943 3.477293 3.992109 9 H 3.391044 2.160546 1.089560 2.199377 3.510724 10 H 3.845164 3.394774 2.153964 1.108535 2.192302 11 H 3.395388 3.846668 3.307223 2.192258 1.108473 12 H 2.160350 3.390740 3.787542 3.509952 2.199419 13 H 2.989211 3.484900 3.274067 2.180108 1.110188 14 H 3.487649 2.991304 2.129598 1.110121 2.180050 15 C 4.565408 4.566326 3.721533 3.339724 3.340592 16 C 2.666850 3.014393 2.897671 3.138368 2.774159 17 C 3.013516 2.667599 2.144520 2.772696 3.138730 18 H 4.807360 4.808207 3.825208 3.023881 3.024472 19 H 2.705927 3.363156 3.640537 4.011039 3.424613 20 H 3.362834 2.707199 2.361427 3.423750 4.011691 21 H 5.517799 5.518784 4.698804 4.415457 4.416356 22 O 4.193301 3.783404 2.814743 2.931421 3.491333 23 O 3.782113 4.193790 3.773088 3.490686 2.932578 6 7 8 9 10 6 C 0.000000 7 H 2.161770 0.000000 8 H 3.382071 2.496805 0.000000 9 H 3.787959 4.291809 2.508364 0.000000 10 H 3.304786 4.928687 4.301545 2.471882 0.000000 11 H 2.154271 4.301743 4.930291 4.170879 2.321264 12 H 1.089478 2.508070 4.291455 4.856988 4.167729 13 H 2.129109 3.814555 4.499687 4.214203 2.904775 14 H 3.275243 4.503074 3.816713 2.582106 1.769029 15 C 3.720032 5.434834 5.436461 4.111254 2.750617 16 C 2.143978 3.318978 3.810919 3.640294 3.328120 17 C 2.896442 3.809670 3.320638 2.538797 2.797080 18 H 3.823572 5.763428 5.764873 4.234463 2.273631 19 H 2.360833 3.006142 4.015056 4.426113 4.342141 20 H 3.639870 4.014373 3.008625 2.414006 3.504275 21 H 4.697334 6.314508 6.316336 4.973730 3.749204 22 O 3.771851 5.094234 4.488752 2.929184 2.399307 23 O 2.813340 4.486497 5.095159 4.460764 3.341332 11 12 13 14 15 11 H 0.000000 12 H 2.471311 0.000000 13 H 1.769016 2.584055 0.000000 14 H 2.902746 4.215971 2.284273 0.000000 15 C 2.754341 4.106992 4.361349 4.359282 0.000000 16 C 2.801614 2.535222 3.819766 4.217363 2.308822 17 C 3.331513 3.636927 4.217133 3.818469 2.308946 18 H 2.275981 4.230587 3.892833 3.890458 1.097569 19 H 3.508035 2.410176 4.342940 5.033114 3.230426 20 H 4.345637 4.423355 5.032729 4.342414 3.230584 21 H 3.752894 4.969167 5.421799 5.419547 1.098197 22 O 3.344700 4.457168 4.560893 3.932829 1.452229 23 O 2.403856 2.924492 3.935022 4.560018 1.452263 16 17 18 19 20 16 C 0.000000 17 C 1.400677 0.000000 18 H 2.998446 2.998474 0.000000 19 H 1.073235 2.262871 3.958050 0.000000 20 H 2.262702 1.073403 3.958328 2.833051 0.000000 21 H 3.034334 3.034592 1.861000 3.785437 3.785585 22 O 2.293073 1.412510 2.082819 3.293004 2.060050 23 O 1.412302 2.293099 2.082772 2.059698 3.292931 21 22 23 21 H 0.000000 22 O 2.076465 0.000000 23 O 2.076479 2.329840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021750 -0.704326 -0.703657 2 6 0 2.023062 0.702021 -0.704361 3 6 0 1.094755 1.354878 0.099505 4 6 0 0.705036 0.771513 1.433856 5 6 0 0.705640 -0.769591 1.435501 6 6 0 1.093011 -1.354619 0.101580 7 1 0 2.615085 -1.250551 -1.429990 8 1 0 2.617820 1.246253 -1.431008 9 1 0 0.936773 2.428928 0.006785 10 1 0 -0.286012 1.161540 1.741352 11 1 0 -0.284152 -1.159717 1.746670 12 1 0 0.931578 -2.428056 0.008655 13 1 0 1.427445 -1.140098 2.193288 14 1 0 1.424337 1.144172 2.192867 15 6 0 -2.361796 0.000491 0.359693 16 6 0 -0.629082 -0.700812 -0.995495 17 6 0 -0.628544 0.699865 -0.996016 18 1 0 -2.218994 0.000986 1.447932 19 1 0 -0.369215 -1.417580 -1.750841 20 1 0 -0.368764 1.415470 -1.752731 21 1 0 -3.403761 0.000408 0.012785 22 8 0 -1.697700 1.165028 -0.198700 23 8 0 -1.697942 -1.164812 -0.197474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997404 1.0975322 1.0230862 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3479290457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006985 0.000341 -0.002152 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543181264538E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000161933 -0.000117927 -0.000066024 2 6 0.000000540 0.000071922 -0.000001589 3 6 -0.000015102 0.000092173 0.000091241 4 6 0.000021762 0.000014021 -0.000015826 5 6 -0.000000727 -0.000163490 0.000039780 6 6 0.000150916 0.000115042 -0.000110556 7 1 0.000002026 -0.000017334 -0.000019636 8 1 0.000009005 0.000000471 -0.000010129 9 1 0.000058204 0.000020218 -0.000043204 10 1 0.000035621 0.000020792 -0.000015544 11 1 0.000048540 -0.000011222 -0.000069148 12 1 -0.000042997 0.000080712 0.000064377 13 1 0.000009213 -0.000009147 0.000020240 14 1 -0.000006001 -0.000000318 0.000004359 15 6 0.000029956 -0.000004438 0.000082555 16 6 -0.000085661 0.000145606 0.000190788 17 6 0.000016012 -0.000295016 -0.000020074 18 1 -0.000011205 0.000000745 0.000000644 19 1 -0.000003991 0.000064072 -0.000109339 20 1 -0.000011022 -0.000024743 -0.000012496 21 1 0.000006353 -0.000002532 -0.000003732 22 8 -0.000090259 -0.000054949 -0.000037110 23 8 0.000040752 0.000075342 0.000040422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295016 RMS 0.000073435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334149 RMS 0.000068408 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20616 0.00119 0.00628 0.00663 0.00799 Eigenvalues --- 0.01149 0.01299 0.01664 0.02132 0.02450 Eigenvalues --- 0.02558 0.02767 0.03129 0.03529 0.03720 Eigenvalues --- 0.03838 0.04165 0.04767 0.05729 0.05868 Eigenvalues --- 0.06646 0.06838 0.07089 0.07537 0.07798 Eigenvalues --- 0.08275 0.08842 0.09139 0.09300 0.09453 Eigenvalues --- 0.10152 0.10188 0.10641 0.12336 0.14883 Eigenvalues --- 0.15762 0.17693 0.20771 0.24499 0.24950 Eigenvalues --- 0.25105 0.25348 0.25661 0.25721 0.25827 Eigenvalues --- 0.26448 0.26971 0.27447 0.27777 0.27966 Eigenvalues --- 0.28244 0.32140 0.32270 0.35012 0.35727 Eigenvalues --- 0.36423 0.38553 0.43583 0.45411 0.53614 Eigenvalues --- 0.57910 0.65066 0.74842 Eigenvectors required to have negative eigenvalues: R15 R1 R20 R4 D32 1 0.58748 0.22028 -0.21955 -0.20555 -0.20360 R2 D58 D15 A24 D64 1 -0.17398 -0.17160 0.15687 0.14569 0.14380 RFO step: Lambda0=4.041640701D-07 Lambda=-2.50609729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164024 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.00011 0.00000 0.00000 0.00000 2.65761 R2 2.62790 0.00014 0.00000 -0.00013 -0.00013 2.62778 R3 2.05100 0.00000 0.00000 0.00007 0.00007 2.05107 R4 2.62813 0.00001 0.00000 0.00004 0.00004 2.62817 R5 2.05098 0.00000 0.00000 -0.00002 -0.00002 2.05095 R6 2.84885 -0.00005 0.00000 -0.00011 -0.00011 2.84873 R7 2.05897 -0.00001 0.00000 0.00011 0.00011 2.05908 R8 2.91227 -0.00011 0.00000 -0.00028 -0.00028 2.91198 R9 2.09483 0.00002 0.00000 0.00006 0.00006 2.09489 R10 2.09782 0.00001 0.00000 0.00003 0.00003 2.09785 R11 2.84820 0.00006 0.00000 0.00035 0.00035 2.84855 R12 2.09471 0.00002 0.00000 0.00021 0.00021 2.09492 R13 2.09795 0.00001 0.00000 -0.00010 -0.00010 2.09785 R14 2.05882 0.00007 0.00000 0.00009 0.00009 2.05891 R15 4.05153 -0.00013 0.00000 0.00472 0.00472 4.05625 R16 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 R17 2.07529 0.00001 0.00000 -0.00001 -0.00001 2.07528 R18 2.74432 0.00011 0.00000 0.00013 0.00013 2.74444 R19 2.74438 0.00009 0.00000 0.00032 0.00032 2.74470 R20 2.64690 0.00029 0.00000 0.00026 0.00026 2.64716 R21 2.02812 0.00012 0.00000 0.00025 0.00025 2.02837 R22 2.66886 0.00006 0.00000 -0.00019 -0.00019 2.66868 R23 2.02844 0.00003 0.00000 0.00018 0.00018 2.02862 R24 2.66926 -0.00005 0.00000 0.00007 0.00007 2.66933 A1 2.05843 -0.00007 0.00000 0.00023 0.00023 2.05866 A2 2.09720 0.00000 0.00000 -0.00028 -0.00028 2.09693 A3 2.11445 0.00006 0.00000 -0.00003 -0.00003 2.11442 A4 2.05841 -0.00002 0.00000 -0.00017 -0.00017 2.05823 A5 2.09704 0.00000 0.00000 0.00004 0.00004 2.09708 A6 2.11458 0.00000 0.00000 0.00007 0.00007 2.11465 A7 2.09729 0.00011 0.00000 0.00003 0.00003 2.09732 A8 2.10638 -0.00005 0.00000 -0.00007 -0.00007 2.10631 A9 2.00346 -0.00004 0.00000 0.00013 0.00013 2.00359 A10 1.96905 -0.00004 0.00000 -0.00021 -0.00022 1.96883 A11 1.91823 0.00001 0.00000 0.00010 0.00010 1.91833 A12 1.88364 0.00002 0.00000 -0.00004 -0.00004 1.88360 A13 1.93039 -0.00002 0.00000 -0.00019 -0.00019 1.93020 A14 1.91209 0.00002 0.00000 0.00017 0.00017 1.91226 A15 1.84576 0.00001 0.00000 0.00021 0.00021 1.84596 A16 1.96851 -0.00002 0.00000 0.00032 0.00032 1.96883 A17 1.93039 -0.00002 0.00000 -0.00020 -0.00020 1.93019 A18 1.91210 0.00002 0.00000 0.00019 0.00019 1.91229 A19 1.91913 -0.00003 0.00000 -0.00088 -0.00088 1.91825 A20 1.88332 0.00004 0.00000 0.00048 0.00048 1.88380 A21 1.84573 0.00002 0.00000 0.00010 0.00010 1.84583 A22 2.09741 0.00005 0.00000 0.00040 0.00040 2.09781 A23 2.10634 -0.00003 0.00000 0.00026 0.00026 2.10660 A24 1.66849 0.00011 0.00000 -0.00033 -0.00033 1.66816 A25 2.00407 0.00000 0.00000 -0.00027 -0.00026 2.00381 A26 1.69921 -0.00033 0.00000 -0.00249 -0.00249 1.69672 A27 1.70903 0.00017 0.00000 0.00186 0.00186 1.71089 A28 2.02267 0.00001 0.00000 0.00010 0.00010 2.02276 A29 1.89798 -0.00002 0.00000 -0.00005 -0.00005 1.89793 A30 1.89788 -0.00002 0.00000 -0.00007 -0.00007 1.89781 A31 1.88860 -0.00001 0.00000 0.00004 0.00004 1.88864 A32 1.88858 -0.00001 0.00000 -0.00006 -0.00006 1.88851 A33 1.86178 0.00005 0.00000 0.00004 0.00004 1.86181 A34 1.88056 -0.00008 0.00000 -0.00007 -0.00007 1.88049 A35 1.53277 0.00010 0.00000 -0.00137 -0.00137 1.53140 A36 1.79115 -0.00004 0.00000 -0.00006 -0.00006 1.79108 A37 2.30165 -0.00001 0.00000 0.00007 0.00007 2.30172 A38 1.90609 0.00000 0.00000 0.00013 0.00013 1.90622 A39 1.94069 0.00002 0.00000 0.00070 0.00070 1.94139 A40 2.30100 0.00002 0.00000 -0.00038 -0.00038 2.30063 A41 1.90585 -0.00002 0.00000 -0.00005 -0.00005 1.90579 A42 1.94075 0.00002 0.00000 -0.00006 -0.00006 1.94069 A43 1.87454 0.00001 0.00000 -0.00004 -0.00004 1.87451 A44 1.87456 -0.00004 0.00000 -0.00009 -0.00009 1.87447 D1 -0.00086 -0.00004 0.00000 0.00036 0.00036 -0.00050 D2 -2.97090 0.00003 0.00000 0.00076 0.00076 -2.97013 D3 2.96954 -0.00009 0.00000 -0.00016 -0.00016 2.96938 D4 -0.00049 -0.00002 0.00000 0.00024 0.00024 -0.00025 D5 -0.61691 0.00005 0.00000 0.00130 0.00130 -0.61562 D6 2.95293 -0.00001 0.00000 0.00030 0.00030 2.95323 D7 1.16118 -0.00027 0.00000 -0.00175 -0.00175 1.15943 D8 2.69764 0.00010 0.00000 0.00185 0.00185 2.69949 D9 -0.01570 0.00005 0.00000 0.00086 0.00086 -0.01484 D10 -1.80744 -0.00022 0.00000 -0.00120 -0.00120 -1.80865 D11 0.61677 0.00004 0.00000 0.00023 0.00023 0.61700 D12 -2.95508 0.00008 0.00000 0.00050 0.00050 -2.95457 D13 -2.69820 -0.00003 0.00000 -0.00018 -0.00018 -2.69837 D14 0.01315 0.00001 0.00000 0.00009 0.00009 0.01324 D15 -0.58601 -0.00001 0.00000 -0.00224 -0.00224 -0.58825 D16 -2.74925 0.00003 0.00000 -0.00192 -0.00192 -2.75117 D17 1.52900 0.00001 0.00000 -0.00220 -0.00220 1.52680 D18 2.96176 -0.00004 0.00000 -0.00245 -0.00245 2.95931 D19 0.79852 0.00000 0.00000 -0.00213 -0.00213 0.79639 D20 -1.20642 -0.00002 0.00000 -0.00240 -0.00240 -1.20882 D21 -0.00210 -0.00003 0.00000 0.00339 0.00339 0.00128 D22 -2.15941 0.00004 0.00000 0.00445 0.00445 -2.15496 D23 2.09590 0.00002 0.00000 0.00434 0.00434 2.10024 D24 2.15442 -0.00005 0.00000 0.00322 0.00322 2.15764 D25 -0.00289 0.00002 0.00000 0.00429 0.00429 0.00140 D26 -2.03076 0.00000 0.00000 0.00417 0.00417 -2.02659 D27 -2.10087 -0.00004 0.00000 0.00346 0.00346 -2.09740 D28 2.02501 0.00003 0.00000 0.00453 0.00453 2.02954 D29 -0.00286 0.00001 0.00000 0.00441 0.00441 0.00155 D30 0.58919 0.00000 0.00000 -0.00323 -0.00323 0.58596 D31 -2.95683 0.00005 0.00000 -0.00218 -0.00218 -2.95902 D32 -1.17157 0.00007 0.00000 -0.00140 -0.00140 -1.17298 D33 2.75272 -0.00005 0.00000 -0.00392 -0.00392 2.74881 D34 -0.79330 -0.00001 0.00000 -0.00287 -0.00287 -0.79617 D35 0.99196 0.00001 0.00000 -0.00209 -0.00209 0.98986 D36 -1.52526 -0.00003 0.00000 -0.00400 -0.00400 -1.52926 D37 1.21190 0.00001 0.00000 -0.00295 -0.00295 1.20895 D38 2.99715 0.00003 0.00000 -0.00217 -0.00217 2.99498 D39 -1.01783 -0.00001 0.00000 0.00050 0.00050 -1.01733 D40 1.31334 0.00000 0.00000 0.00001 0.00001 1.31334 D41 -3.02840 0.00004 0.00000 0.00041 0.00041 -3.02799 D42 1.10200 0.00000 0.00000 0.00036 0.00036 1.10236 D43 -2.85002 0.00001 0.00000 -0.00013 -0.00013 -2.85015 D44 -0.90857 0.00005 0.00000 0.00027 0.00027 -0.90830 D45 3.13439 -0.00003 0.00000 -0.00006 -0.00006 3.13432 D46 -0.81763 -0.00003 0.00000 -0.00056 -0.00056 -0.81819 D47 1.12382 0.00001 0.00000 -0.00015 -0.00015 1.12366 D48 1.98687 0.00000 0.00000 -0.00020 -0.00020 1.98667 D49 -2.08569 -0.00001 0.00000 -0.00009 -0.00009 -2.08577 D50 -0.05720 0.00000 0.00000 -0.00012 -0.00012 -0.05732 D51 -1.98724 0.00000 0.00000 0.00029 0.00029 -1.98695 D52 2.08540 0.00001 0.00000 0.00026 0.00026 2.08566 D53 0.05690 0.00000 0.00000 0.00022 0.00022 0.05711 D54 1.80738 0.00005 0.00000 0.00120 0.00120 1.80858 D55 -1.93374 0.00008 0.00000 0.00021 0.00021 -1.93353 D56 0.00109 -0.00001 0.00000 0.00321 0.00321 0.00431 D57 2.54316 0.00002 0.00000 0.00223 0.00223 2.54539 D58 -2.54258 -0.00003 0.00000 0.00115 0.00115 -2.54143 D59 -0.00051 0.00000 0.00000 0.00017 0.00017 -0.00034 D60 1.95634 -0.00011 0.00000 -0.00029 -0.00029 1.95604 D61 -0.03566 0.00001 0.00000 -0.00024 -0.00024 -0.03589 D62 -2.71097 0.00000 0.00000 -0.00166 -0.00166 -2.71263 D63 0.03647 0.00000 0.00000 -0.00003 -0.00003 0.03644 D64 2.71029 0.00003 0.00000 -0.00091 -0.00091 2.70938 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007464 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-1.050952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936750 0.924614 -0.669708 2 6 0 -2.022298 -0.465608 -0.864062 3 6 0 -1.164697 -1.279674 -0.131909 4 6 0 -0.790089 -0.909014 1.280460 5 6 0 -0.695816 0.614272 1.493197 6 6 0 -1.000633 1.398831 0.242686 7 1 0 -2.469326 1.601158 -1.330539 8 1 0 -2.621294 -0.866841 -1.675315 9 1 0 -1.067628 -2.339103 -0.367394 10 1 0 0.162981 -1.401452 1.559895 11 1 0 0.305462 0.892858 1.878931 12 1 0 -0.772105 2.462403 0.303174 13 1 0 -1.418067 0.925644 2.276649 14 1 0 -1.558972 -1.332408 1.960135 15 6 0 2.354512 -0.203398 0.409411 16 6 0 0.719474 0.786371 -0.885802 17 6 0 0.633091 -0.598521 -1.077893 18 1 0 2.171498 -0.340883 1.482846 19 1 0 0.530517 1.614031 -1.542608 20 1 0 0.358846 -1.186793 -1.932953 21 1 0 3.406691 -0.225119 0.095615 22 8 0 1.641470 -1.236060 -0.321579 23 8 0 1.784463 1.067554 -0.002031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406346 0.000000 3 C 2.396702 1.390766 0.000000 4 C 2.912075 2.512752 1.507484 0.000000 5 C 2.512844 2.912450 2.539262 1.540956 0.000000 6 C 1.390561 2.396836 2.709544 2.539183 1.507390 7 H 1.085379 2.165400 3.382007 3.992258 3.477466 8 H 2.165446 1.085319 2.161991 3.477311 3.992572 9 H 3.390961 2.160569 1.089617 2.199456 3.510338 10 H 3.845853 3.395116 2.154010 1.108568 2.192059 11 H 3.394714 3.845504 3.305260 2.192064 1.108584 12 H 2.160485 3.390969 3.787687 3.510252 2.199446 13 H 2.991663 3.487798 3.275481 2.180073 1.110133 14 H 3.486106 2.990334 2.129526 1.110135 2.180053 15 C 4.566382 4.565846 3.719709 3.338434 3.338814 16 C 2.668584 3.014173 2.896032 3.137803 2.773500 17 C 3.015069 2.667298 2.142639 2.771946 3.138052 18 H 4.807564 4.807437 3.823475 3.022372 3.022237 19 H 2.706411 3.361872 3.638318 4.009922 3.423379 20 H 3.365054 2.707856 2.360841 3.423921 4.011814 21 H 5.519055 5.518399 4.696961 4.414129 4.414564 22 O 4.194444 3.782998 2.812908 2.930182 3.489992 23 O 3.783339 4.193461 3.771459 3.489975 2.931374 6 7 8 9 10 6 C 0.000000 7 H 2.161720 0.000000 8 H 3.382091 2.496595 0.000000 9 H 3.787986 4.291628 2.508404 0.000000 10 H 3.306149 4.929434 4.301695 2.471444 0.000000 11 H 2.153878 4.301376 4.929006 4.168564 2.320763 12 H 1.089528 2.508251 4.291596 4.857105 4.169306 13 H 2.129592 3.817495 4.503196 4.215726 2.903244 14 H 3.274300 4.501454 3.815989 2.583069 1.769203 15 C 3.721818 5.436292 5.435520 4.108005 2.749864 16 C 2.146476 3.321162 3.810141 3.637454 3.328316 17 C 2.898689 3.811485 3.319628 2.535130 2.797075 18 H 3.824528 5.764019 5.763807 4.231810 2.272638 19 H 2.361780 3.007357 4.013259 4.422948 4.342090 20 H 3.642394 4.016732 3.008319 2.411146 3.504915 21 H 4.699292 6.316390 6.315426 4.970195 3.748270 22 O 3.773824 5.095729 4.487770 2.925409 2.398589 23 O 2.815384 4.488251 5.094356 4.457941 3.341378 11 12 13 14 15 11 H 0.000000 12 H 2.471362 0.000000 13 H 1.769127 2.583311 0.000000 14 H 2.904224 4.214887 2.284477 0.000000 15 C 2.749522 4.110172 4.358172 4.358298 0.000000 16 C 2.797587 2.539204 3.819630 4.216622 2.308802 17 C 3.327816 3.640218 4.217023 3.817505 2.309001 18 H 2.271803 4.232592 3.888340 3.889387 1.097569 19 H 3.503950 2.413187 4.342531 5.031568 3.231159 20 H 4.342609 4.426731 5.033940 4.342276 3.230544 21 H 3.748027 4.972745 5.418436 5.418517 1.098189 22 O 3.340576 4.460301 4.559004 3.931708 1.452296 23 O 2.399162 2.928275 3.933029 4.559438 1.452433 16 17 18 19 20 16 C 0.000000 17 C 1.400817 0.000000 18 H 2.998260 2.998409 0.000000 19 H 1.073369 2.263155 3.958267 0.000000 20 H 2.262731 1.073499 3.958402 2.833100 0.000000 21 H 3.034374 3.034700 1.861051 3.786638 3.785401 22 O 2.293174 1.412549 2.082840 3.293652 2.060115 23 O 1.412203 2.293239 2.082870 2.060194 3.292860 21 22 23 21 H 0.000000 22 O 2.076549 0.000000 23 O 2.076575 2.330064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023929 -0.701598 -0.703450 2 6 0 2.022605 0.704747 -0.702463 3 6 0 1.092511 1.354691 0.101731 4 6 0 0.703402 0.769004 1.435174 5 6 0 0.704323 -0.771951 1.433855 6 6 0 1.095814 -1.354851 0.099994 7 1 0 2.618706 -1.245594 -1.430332 8 1 0 2.616447 1.250999 -1.428326 9 1 0 0.932141 2.428526 0.009948 10 1 0 -0.287755 1.158054 1.743668 11 1 0 -0.286819 -1.162706 1.740297 12 1 0 0.936671 -2.428574 0.005858 13 1 0 1.423121 -1.143947 2.193687 14 1 0 1.422944 1.140530 2.194535 15 6 0 -2.361540 -0.001560 0.359304 16 6 0 -0.628419 -0.698944 -0.997352 17 6 0 -0.628620 0.701871 -0.994824 18 1 0 -2.218554 -0.003495 1.447518 19 1 0 -0.366463 -1.414075 -1.753717 20 1 0 -0.369841 1.419021 -1.750554 21 1 0 -3.403523 -0.001463 0.012472 22 8 0 -1.698083 1.164672 -0.196476 23 8 0 -1.697055 -1.165387 -0.200631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999463 1.0976402 1.0230837 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3555245021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000954 0.000236 -0.000359 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543285776803E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004548 0.000028490 -0.000007837 2 6 0.000033922 -0.000003679 0.000013233 3 6 -0.000031783 -0.000032950 -0.000007055 4 6 0.000002678 0.000000132 0.000000500 5 6 0.000021002 0.000012366 -0.000021051 6 6 -0.000028431 -0.000019349 0.000021489 7 1 -0.000004172 -0.000007160 -0.000000525 8 1 -0.000001485 -0.000001181 0.000004069 9 1 -0.000018818 -0.000004858 0.000008769 10 1 0.000007590 0.000003639 -0.000008060 11 1 0.000010897 -0.000002760 -0.000011629 12 1 -0.000005763 0.000002994 -0.000000863 13 1 -0.000003923 0.000000203 -0.000003319 14 1 0.000002590 -0.000000511 0.000004652 15 6 0.000000394 0.000002593 0.000022429 16 6 0.000002543 0.000012283 0.000006156 17 6 0.000016958 0.000010422 -0.000019605 18 1 -0.000003845 0.000000755 -0.000001000 19 1 0.000019501 -0.000001464 0.000002051 20 1 0.000000195 -0.000002242 0.000005018 21 1 -0.000000922 0.000000520 -0.000004633 22 8 -0.000015729 -0.000000087 -0.000008059 23 8 -0.000007946 0.000001844 0.000005269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033922 RMS 0.000012310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050761 RMS 0.000012562 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20645 0.00186 0.00616 0.00634 0.00797 Eigenvalues --- 0.01150 0.01289 0.01667 0.02133 0.02452 Eigenvalues --- 0.02557 0.02769 0.03128 0.03530 0.03724 Eigenvalues --- 0.03840 0.04159 0.04773 0.05761 0.05873 Eigenvalues --- 0.06647 0.06843 0.07088 0.07537 0.07800 Eigenvalues --- 0.08276 0.08840 0.09136 0.09299 0.09450 Eigenvalues --- 0.10152 0.10187 0.10642 0.12345 0.14895 Eigenvalues --- 0.15756 0.17689 0.20766 0.24499 0.24950 Eigenvalues --- 0.25105 0.25347 0.25661 0.25721 0.25827 Eigenvalues --- 0.26448 0.26973 0.27446 0.27774 0.27966 Eigenvalues --- 0.28244 0.32143 0.32267 0.35011 0.35724 Eigenvalues --- 0.36423 0.38550 0.43559 0.45407 0.53604 Eigenvalues --- 0.57891 0.65068 0.74835 Eigenvectors required to have negative eigenvalues: R15 R1 R20 R4 D32 1 0.59103 0.22021 -0.21929 -0.20533 -0.20503 R2 D58 D15 A24 D38 1 -0.17401 -0.16976 0.15444 0.14559 -0.14515 RFO step: Lambda0=1.873244423D-08 Lambda=-2.07809912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042235 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 0.00003 0.00000 -0.00004 -0.00004 2.65757 R2 2.62778 0.00000 0.00000 0.00009 0.00009 2.62787 R3 2.05107 0.00000 0.00000 -0.00003 -0.00003 2.05104 R4 2.62817 -0.00001 0.00000 -0.00007 -0.00007 2.62810 R5 2.05095 0.00000 0.00000 0.00002 0.00002 2.05098 R6 2.84873 0.00000 0.00000 -0.00003 -0.00003 2.84871 R7 2.05908 0.00000 0.00000 -0.00002 -0.00002 2.05906 R8 2.91198 0.00001 0.00000 0.00003 0.00003 2.91201 R9 2.09489 0.00000 0.00000 0.00002 0.00002 2.09490 R10 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R11 2.84855 -0.00002 0.00000 0.00002 0.00002 2.84858 R12 2.09492 0.00001 0.00000 0.00003 0.00003 2.09495 R13 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R14 2.05891 0.00000 0.00000 0.00006 0.00006 2.05896 R15 4.05625 0.00000 0.00000 -0.00146 -0.00146 4.05479 R16 2.07411 0.00000 0.00000 0.00000 0.00000 2.07410 R17 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R18 2.74444 0.00001 0.00000 0.00007 0.00007 2.74451 R19 2.74470 0.00000 0.00000 -0.00003 -0.00003 2.74467 R20 2.64716 -0.00001 0.00000 0.00010 0.00010 2.64726 R21 2.02837 -0.00001 0.00000 0.00005 0.00005 2.02842 R22 2.66868 0.00000 0.00000 0.00012 0.00012 2.66880 R23 2.02862 0.00000 0.00000 -0.00005 -0.00005 2.02857 R24 2.66933 -0.00001 0.00000 -0.00014 -0.00014 2.66919 A1 2.05866 -0.00001 0.00000 -0.00004 -0.00004 2.05862 A2 2.09693 0.00000 0.00000 -0.00002 -0.00002 2.09691 A3 2.11442 0.00001 0.00000 0.00008 0.00008 2.11450 A4 2.05823 0.00002 0.00000 0.00017 0.00017 2.05840 A5 2.09708 -0.00001 0.00000 -0.00004 -0.00004 2.09704 A6 2.11465 -0.00001 0.00000 -0.00009 -0.00009 2.11456 A7 2.09732 -0.00001 0.00000 0.00009 0.00009 2.09742 A8 2.10631 0.00001 0.00000 -0.00001 -0.00001 2.10630 A9 2.00359 0.00001 0.00000 0.00000 0.00000 2.00359 A10 1.96883 0.00000 0.00000 0.00009 0.00009 1.96892 A11 1.91833 0.00000 0.00000 -0.00007 -0.00007 1.91826 A12 1.88360 0.00000 0.00000 0.00001 0.00001 1.88361 A13 1.93020 0.00001 0.00000 -0.00003 -0.00003 1.93017 A14 1.91226 -0.00001 0.00000 -0.00003 -0.00003 1.91223 A15 1.84596 0.00000 0.00000 0.00004 0.00004 1.84600 A16 1.96883 0.00002 0.00000 0.00001 0.00001 1.96884 A17 1.93019 0.00001 0.00000 -0.00004 -0.00004 1.93015 A18 1.91229 -0.00002 0.00000 0.00003 0.00003 1.91232 A19 1.91825 -0.00001 0.00000 -0.00007 -0.00007 1.91817 A20 1.88380 0.00000 0.00000 0.00006 0.00006 1.88386 A21 1.84583 0.00001 0.00000 0.00002 0.00002 1.84585 A22 2.09781 -0.00001 0.00000 0.00006 0.00006 2.09787 A23 2.10660 0.00000 0.00000 -0.00019 -0.00019 2.10641 A24 1.66816 0.00005 0.00000 0.00032 0.00032 1.66848 A25 2.00381 0.00001 0.00000 -0.00008 -0.00008 2.00373 A26 1.69672 -0.00004 0.00000 -0.00002 -0.00002 1.69670 A27 1.71089 -0.00001 0.00000 0.00020 0.00020 1.71110 A28 2.02276 0.00000 0.00000 0.00004 0.00004 2.02280 A29 1.89793 0.00000 0.00000 -0.00002 -0.00002 1.89791 A30 1.89781 0.00000 0.00000 0.00004 0.00004 1.89784 A31 1.88864 0.00000 0.00000 -0.00004 -0.00004 1.88860 A32 1.88851 0.00000 0.00000 0.00000 0.00000 1.88852 A33 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86180 A34 1.88049 0.00001 0.00000 -0.00001 -0.00001 1.88047 A35 1.53140 0.00002 0.00000 0.00063 0.00063 1.53203 A36 1.79108 -0.00004 0.00000 0.00028 0.00028 1.79136 A37 2.30172 -0.00001 0.00000 -0.00021 -0.00021 2.30151 A38 1.90622 0.00001 0.00000 -0.00009 -0.00009 1.90612 A39 1.94139 0.00000 0.00000 -0.00020 -0.00020 1.94119 A40 2.30063 0.00000 0.00000 0.00014 0.00014 2.30076 A41 1.90579 0.00000 0.00000 0.00006 0.00006 1.90585 A42 1.94069 0.00000 0.00000 0.00010 0.00010 1.94079 A43 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 A44 1.87447 -0.00001 0.00000 0.00002 0.00002 1.87449 D1 -0.00050 -0.00001 0.00000 0.00020 0.00020 -0.00030 D2 -2.97013 -0.00002 0.00000 -0.00006 -0.00006 -2.97019 D3 2.96938 0.00001 0.00000 0.00036 0.00036 2.96974 D4 -0.00025 0.00000 0.00000 0.00010 0.00010 -0.00015 D5 -0.61562 0.00002 0.00000 0.00013 0.00013 -0.61549 D6 2.95323 0.00002 0.00000 0.00071 0.00071 2.95395 D7 1.15943 0.00000 0.00000 0.00031 0.00031 1.15974 D8 2.69949 0.00001 0.00000 -0.00002 -0.00002 2.69947 D9 -0.01484 0.00000 0.00000 0.00056 0.00056 -0.01428 D10 -1.80865 -0.00001 0.00000 0.00016 0.00016 -1.80848 D11 0.61700 -0.00002 0.00000 -0.00054 -0.00054 0.61646 D12 -2.95457 -0.00001 0.00000 -0.00032 -0.00032 -2.95489 D13 -2.69837 -0.00001 0.00000 -0.00028 -0.00028 -2.69865 D14 0.01324 0.00000 0.00000 -0.00005 -0.00005 0.01319 D15 -0.58825 0.00002 0.00000 0.00052 0.00052 -0.58773 D16 -2.75117 0.00001 0.00000 0.00056 0.00056 -2.75062 D17 1.52680 0.00001 0.00000 0.00054 0.00054 1.52734 D18 2.95931 0.00002 0.00000 0.00031 0.00031 2.95962 D19 0.79639 0.00001 0.00000 0.00035 0.00035 0.79674 D20 -1.20882 0.00000 0.00000 0.00033 0.00033 -1.20849 D21 0.00128 -0.00001 0.00000 -0.00017 -0.00017 0.00111 D22 -2.15496 -0.00001 0.00000 -0.00004 -0.00004 -2.15500 D23 2.10024 -0.00001 0.00000 -0.00007 -0.00007 2.10017 D24 2.15764 0.00000 0.00000 -0.00022 -0.00022 2.15742 D25 0.00140 0.00000 0.00000 -0.00010 -0.00010 0.00130 D26 -2.02659 0.00000 0.00000 -0.00012 -0.00012 -2.02671 D27 -2.09740 0.00000 0.00000 -0.00022 -0.00022 -2.09762 D28 2.02954 0.00000 0.00000 -0.00009 -0.00009 2.02945 D29 0.00155 0.00000 0.00000 -0.00011 -0.00011 0.00144 D30 0.58596 -0.00001 0.00000 -0.00013 -0.00013 0.58584 D31 -2.95902 -0.00001 0.00000 -0.00071 -0.00071 -2.95972 D32 -1.17298 -0.00004 0.00000 -0.00051 -0.00051 -1.17348 D33 2.74881 0.00000 0.00000 -0.00023 -0.00023 2.74857 D34 -0.79617 0.00000 0.00000 -0.00081 -0.00081 -0.79699 D35 0.98986 -0.00003 0.00000 -0.00061 -0.00061 0.98925 D36 -1.52926 0.00000 0.00000 -0.00021 -0.00021 -1.52947 D37 1.20895 0.00000 0.00000 -0.00079 -0.00079 1.20815 D38 2.99498 -0.00003 0.00000 -0.00059 -0.00059 2.99439 D39 -1.01733 0.00001 0.00000 0.00039 0.00039 -1.01694 D40 1.31334 0.00001 0.00000 0.00041 0.00041 1.31376 D41 -3.02799 0.00001 0.00000 0.00037 0.00037 -3.02762 D42 1.10236 0.00001 0.00000 0.00051 0.00051 1.10287 D43 -2.85015 0.00001 0.00000 0.00053 0.00053 -2.84962 D44 -0.90830 0.00001 0.00000 0.00049 0.00049 -0.90781 D45 3.13432 0.00000 0.00000 0.00046 0.00046 3.13479 D46 -0.81819 0.00000 0.00000 0.00049 0.00049 -0.81770 D47 1.12366 0.00000 0.00000 0.00044 0.00044 1.12411 D48 1.98667 0.00000 0.00000 -0.00004 -0.00004 1.98663 D49 -2.08577 0.00000 0.00000 -0.00003 -0.00003 -2.08581 D50 -0.05732 0.00000 0.00000 -0.00006 -0.00006 -0.05738 D51 -1.98695 0.00000 0.00000 0.00016 0.00016 -1.98680 D52 2.08566 0.00000 0.00000 0.00009 0.00009 2.08574 D53 0.05711 0.00000 0.00000 0.00014 0.00014 0.05726 D54 1.80858 0.00002 0.00000 -0.00076 -0.00076 1.80782 D55 -1.93353 0.00003 0.00000 -0.00014 -0.00014 -1.93366 D56 0.00431 -0.00001 0.00000 -0.00154 -0.00154 0.00276 D57 2.54539 0.00000 0.00000 -0.00092 -0.00092 2.54447 D58 -2.54143 -0.00001 0.00000 -0.00048 -0.00048 -2.54191 D59 -0.00034 0.00000 0.00000 0.00014 0.00014 -0.00020 D60 1.95604 -0.00001 0.00000 -0.00009 -0.00009 1.95595 D61 -0.03589 0.00000 0.00000 -0.00017 -0.00017 -0.03607 D62 -2.71263 0.00000 0.00000 0.00067 0.00067 -2.71196 D63 0.03644 0.00000 0.00000 -0.00005 -0.00005 0.03639 D64 2.70938 0.00001 0.00000 0.00045 0.00045 2.70983 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-9.453811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3908 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5075 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.541 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1101 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5074 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1086 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1101 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(6,16) 2.1465 -DE/DX = 0.0 ! ! R16 R(15,18) 1.0976 -DE/DX = 0.0 ! ! R17 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4523 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4524 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4008 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R22 R(16,23) 1.4122 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0735 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4125 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9527 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.1473 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9281 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.154 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1678 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6825 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.7975 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.8057 -DE/DX = 0.0 ! ! A11 A(3,4,10) 109.9125 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9224 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.5926 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5643 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.7659 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.8057 -DE/DX = 0.0 ! ! A17 A(4,5,11) 110.592 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.566 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.9075 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9338 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.7583 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.1957 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6992 -DE/DX = 0.0 ! ! A24 A(1,6,16) 95.5786 -DE/DX = 0.0001 ! ! A25 A(5,6,12) 114.8096 -DE/DX = 0.0 ! ! A26 A(5,6,16) 97.2149 -DE/DX = 0.0 ! ! A27 A(12,6,16) 98.0269 -DE/DX = 0.0 ! ! A28 A(18,15,21) 115.8959 -DE/DX = 0.0 ! ! A29 A(18,15,22) 108.7434 -DE/DX = 0.0 ! ! A30 A(18,15,23) 108.7365 -DE/DX = 0.0 ! ! A31 A(21,15,22) 108.2111 -DE/DX = 0.0 ! ! A32 A(21,15,23) 108.2039 -DE/DX = 0.0 ! ! A33 A(22,15,23) 106.6741 -DE/DX = 0.0 ! ! A34 A(6,16,17) 107.7441 -DE/DX = 0.0 ! ! A35 A(6,16,19) 87.7429 -DE/DX = 0.0 ! ! A36 A(6,16,23) 102.6214 -DE/DX = 0.0 ! ! A37 A(17,16,19) 131.8786 -DE/DX = 0.0 ! ! A38 A(17,16,23) 109.2182 -DE/DX = 0.0 ! ! A39 A(19,16,23) 111.2334 -DE/DX = 0.0 ! ! A40 A(16,17,20) 131.8162 -DE/DX = 0.0 ! ! A41 A(16,17,22) 109.1938 -DE/DX = 0.0 ! ! A42 A(20,17,22) 111.1933 -DE/DX = 0.0 ! ! A43 A(15,22,17) 107.4015 -DE/DX = 0.0 ! ! A44 A(15,23,16) 107.3992 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0287 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.176 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.1331 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0142 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.2724 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 169.2078 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.4305 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 154.6694 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.8504 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -103.6277 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 35.3515 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -169.2846 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -154.6054 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.7585 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -33.7044 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -157.6306 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) 87.4793 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) 169.556 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 45.6297 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) -69.2604 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0734 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -123.4701 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) 120.3347 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) 123.6239 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) 0.0804 -DE/DX = 0.0 ! ! D26 D(10,4,5,13) -116.1148 -DE/DX = 0.0 ! ! D27 D(14,4,5,6) -120.1724 -DE/DX = 0.0 ! ! D28 D(14,4,5,11) 116.2841 -DE/DX = 0.0 ! ! D29 D(14,4,5,13) 0.089 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 33.5733 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -169.5391 -DE/DX = 0.0 ! ! D32 D(4,5,6,16) -67.2066 -DE/DX = 0.0 ! ! D33 D(11,5,6,1) 157.4949 -DE/DX = 0.0 ! ! D34 D(11,5,6,12) -45.6174 -DE/DX = 0.0 ! ! D35 D(11,5,6,16) 56.715 -DE/DX = 0.0 ! ! D36 D(13,5,6,1) -87.6202 -DE/DX = 0.0 ! ! D37 D(13,5,6,12) 69.2674 -DE/DX = 0.0 ! ! D38 D(13,5,6,16) 171.5999 -DE/DX = 0.0 ! ! D39 D(1,6,16,17) -58.2886 -DE/DX = 0.0 ! ! D40 D(1,6,16,19) 75.249 -DE/DX = 0.0 ! ! D41 D(1,6,16,23) -173.4911 -DE/DX = 0.0 ! ! D42 D(5,6,16,17) 63.1608 -DE/DX = 0.0 ! ! D43 D(5,6,16,19) -163.3016 -DE/DX = 0.0 ! ! D44 D(5,6,16,23) -52.0417 -DE/DX = 0.0 ! ! D45 D(12,6,16,17) 179.5835 -DE/DX = 0.0 ! ! D46 D(12,6,16,19) -46.8789 -DE/DX = 0.0 ! ! D47 D(12,6,16,23) 64.3811 -DE/DX = 0.0 ! ! D48 D(18,15,22,17) 113.8278 -DE/DX = 0.0 ! ! D49 D(21,15,22,17) -119.5061 -DE/DX = 0.0 ! ! D50 D(23,15,22,17) -3.2841 -DE/DX = 0.0 ! ! D51 D(18,15,23,16) -113.844 -DE/DX = 0.0 ! ! D52 D(21,15,23,16) 119.4993 -DE/DX = 0.0 ! ! D53 D(22,15,23,16) 3.2724 -DE/DX = 0.0 ! ! D54 D(6,16,17,20) 103.6238 -DE/DX = 0.0 ! ! D55 D(6,16,17,22) -110.7829 -DE/DX = 0.0 ! ! D56 D(19,16,17,20) 0.2468 -DE/DX = 0.0 ! ! D57 D(19,16,17,22) 145.8402 -DE/DX = 0.0 ! ! D58 D(23,16,17,20) -145.6129 -DE/DX = 0.0 ! ! D59 D(23,16,17,22) -0.0196 -DE/DX = 0.0 ! ! D60 D(6,16,23,15) 112.073 -DE/DX = 0.0 ! ! D61 D(17,16,23,15) -2.0565 -DE/DX = 0.0 ! ! D62 D(19,16,23,15) -155.4221 -DE/DX = 0.0 ! ! D63 D(16,17,22,15) 2.0878 -DE/DX = 0.0 ! ! D64 D(20,17,22,15) 155.2361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936750 0.924614 -0.669708 2 6 0 -2.022298 -0.465608 -0.864062 3 6 0 -1.164697 -1.279674 -0.131909 4 6 0 -0.790089 -0.909014 1.280460 5 6 0 -0.695816 0.614272 1.493197 6 6 0 -1.000633 1.398831 0.242686 7 1 0 -2.469326 1.601158 -1.330539 8 1 0 -2.621294 -0.866841 -1.675315 9 1 0 -1.067628 -2.339103 -0.367394 10 1 0 0.162981 -1.401452 1.559895 11 1 0 0.305462 0.892858 1.878931 12 1 0 -0.772105 2.462403 0.303174 13 1 0 -1.418067 0.925644 2.276649 14 1 0 -1.558972 -1.332408 1.960135 15 6 0 2.354512 -0.203398 0.409411 16 6 0 0.719474 0.786371 -0.885802 17 6 0 0.633091 -0.598521 -1.077893 18 1 0 2.171498 -0.340883 1.482846 19 1 0 0.530517 1.614031 -1.542608 20 1 0 0.358846 -1.186793 -1.932953 21 1 0 3.406691 -0.225119 0.095615 22 8 0 1.641470 -1.236060 -0.321579 23 8 0 1.784463 1.067554 -0.002031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406346 0.000000 3 C 2.396702 1.390766 0.000000 4 C 2.912075 2.512752 1.507484 0.000000 5 C 2.512844 2.912450 2.539262 1.540956 0.000000 6 C 1.390561 2.396836 2.709544 2.539183 1.507390 7 H 1.085379 2.165400 3.382007 3.992258 3.477466 8 H 2.165446 1.085319 2.161991 3.477311 3.992572 9 H 3.390961 2.160569 1.089617 2.199456 3.510338 10 H 3.845853 3.395116 2.154010 1.108568 2.192059 11 H 3.394714 3.845504 3.305260 2.192064 1.108584 12 H 2.160485 3.390969 3.787687 3.510252 2.199446 13 H 2.991663 3.487798 3.275481 2.180073 1.110133 14 H 3.486106 2.990334 2.129526 1.110135 2.180053 15 C 4.566382 4.565846 3.719709 3.338434 3.338814 16 C 2.668584 3.014173 2.896032 3.137803 2.773500 17 C 3.015069 2.667298 2.142639 2.771946 3.138052 18 H 4.807564 4.807437 3.823475 3.022372 3.022237 19 H 2.706411 3.361872 3.638318 4.009922 3.423379 20 H 3.365054 2.707856 2.360841 3.423921 4.011814 21 H 5.519055 5.518399 4.696961 4.414129 4.414564 22 O 4.194444 3.782998 2.812908 2.930182 3.489992 23 O 3.783339 4.193461 3.771459 3.489975 2.931374 6 7 8 9 10 6 C 0.000000 7 H 2.161720 0.000000 8 H 3.382091 2.496595 0.000000 9 H 3.787986 4.291628 2.508404 0.000000 10 H 3.306149 4.929434 4.301695 2.471444 0.000000 11 H 2.153878 4.301376 4.929006 4.168564 2.320763 12 H 1.089528 2.508251 4.291596 4.857105 4.169306 13 H 2.129592 3.817495 4.503196 4.215726 2.903244 14 H 3.274300 4.501454 3.815989 2.583069 1.769203 15 C 3.721818 5.436292 5.435520 4.108005 2.749864 16 C 2.146476 3.321162 3.810141 3.637454 3.328316 17 C 2.898689 3.811485 3.319628 2.535130 2.797075 18 H 3.824528 5.764019 5.763807 4.231810 2.272638 19 H 2.361780 3.007357 4.013259 4.422948 4.342090 20 H 3.642394 4.016732 3.008319 2.411146 3.504915 21 H 4.699292 6.316390 6.315426 4.970195 3.748270 22 O 3.773824 5.095729 4.487770 2.925409 2.398589 23 O 2.815384 4.488251 5.094356 4.457941 3.341378 11 12 13 14 15 11 H 0.000000 12 H 2.471362 0.000000 13 H 1.769127 2.583311 0.000000 14 H 2.904224 4.214887 2.284477 0.000000 15 C 2.749522 4.110172 4.358172 4.358298 0.000000 16 C 2.797587 2.539204 3.819630 4.216622 2.308802 17 C 3.327816 3.640218 4.217023 3.817505 2.309001 18 H 2.271803 4.232592 3.888340 3.889387 1.097569 19 H 3.503950 2.413187 4.342531 5.031568 3.231159 20 H 4.342609 4.426731 5.033940 4.342276 3.230544 21 H 3.748027 4.972745 5.418436 5.418517 1.098189 22 O 3.340576 4.460301 4.559004 3.931708 1.452296 23 O 2.399162 2.928275 3.933029 4.559438 1.452433 16 17 18 19 20 16 C 0.000000 17 C 1.400817 0.000000 18 H 2.998260 2.998409 0.000000 19 H 1.073369 2.263155 3.958267 0.000000 20 H 2.262731 1.073499 3.958402 2.833100 0.000000 21 H 3.034374 3.034700 1.861051 3.786638 3.785401 22 O 2.293174 1.412549 2.082840 3.293652 2.060115 23 O 1.412203 2.293239 2.082870 2.060194 3.292860 21 22 23 21 H 0.000000 22 O 2.076549 0.000000 23 O 2.076575 2.330064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023929 -0.701598 -0.703450 2 6 0 2.022605 0.704747 -0.702463 3 6 0 1.092511 1.354691 0.101731 4 6 0 0.703402 0.769004 1.435174 5 6 0 0.704323 -0.771951 1.433855 6 6 0 1.095814 -1.354851 0.099994 7 1 0 2.618706 -1.245594 -1.430332 8 1 0 2.616447 1.250999 -1.428326 9 1 0 0.932141 2.428526 0.009948 10 1 0 -0.287755 1.158054 1.743668 11 1 0 -0.286819 -1.162706 1.740297 12 1 0 0.936671 -2.428574 0.005858 13 1 0 1.423121 -1.143947 2.193687 14 1 0 1.422944 1.140530 2.194535 15 6 0 -2.361540 -0.001560 0.359304 16 6 0 -0.628419 -0.698944 -0.997352 17 6 0 -0.628620 0.701871 -0.994824 18 1 0 -2.218554 -0.003495 1.447518 19 1 0 -0.366463 -1.414075 -1.753717 20 1 0 -0.369841 1.419021 -1.750554 21 1 0 -3.403523 -0.001463 0.012472 22 8 0 -1.698083 1.164672 -0.196476 23 8 0 -1.697055 -1.165387 -0.200631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999463 1.0976402 1.0230837 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64634 -0.62452 -0.59965 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55803 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47423 -0.46326 -0.43307 Alpha occ. eigenvalues -- -0.42412 -0.42275 -0.39271 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01459 0.05898 0.07900 0.08623 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20759 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08390 -1.06196 -0.97186 -0.94750 1 1 C 1S 0.05033 0.35473 -0.01557 0.14041 0.38775 2 1PX -0.02393 -0.08928 0.00900 -0.01426 0.01058 3 1PY 0.00883 0.06358 0.01122 0.03227 0.09283 4 1PZ 0.01353 0.07429 -0.00410 -0.03805 -0.02217 5 2 C 1S 0.05035 0.35477 0.01445 0.14129 0.38148 6 1PX -0.02395 -0.08925 -0.00881 -0.01457 0.01281 7 1PY -0.00888 -0.06382 0.01142 -0.03161 -0.09723 8 1PZ 0.01352 0.07421 0.00391 -0.03785 -0.02396 9 3 C 1S 0.07572 0.34962 0.04513 -0.01317 0.03783 10 1PX -0.01826 0.03898 -0.01530 0.02009 0.12695 11 1PY -0.02592 -0.10875 0.00266 0.00184 -0.03214 12 1PZ 0.00107 0.00642 -0.00276 -0.13304 -0.13712 13 4 C 1S 0.08101 0.32380 0.02459 -0.30744 -0.28664 14 1PX -0.01141 0.03520 -0.00491 0.00647 0.03053 15 1PY -0.01304 -0.04985 0.01508 0.05657 0.04842 16 1PZ -0.02367 -0.07943 -0.01036 -0.03824 -0.03960 17 5 C 1S 0.08096 0.32363 -0.02537 -0.30837 -0.28073 18 1PX -0.01141 0.03518 0.00472 0.00647 0.03130 19 1PY 0.01309 0.05013 0.01492 -0.05594 -0.05183 20 1PZ -0.02361 -0.07925 0.01057 -0.03798 -0.04175 21 6 C 1S 0.07555 0.34929 -0.04597 -0.01514 0.04969 22 1PX -0.01821 0.03877 0.01502 0.02025 0.12771 23 1PY 0.02588 0.10888 0.00233 -0.00153 0.03214 24 1PZ 0.00113 0.00656 0.00277 -0.13294 -0.13722 25 7 H 1S 0.01264 0.10625 -0.00651 0.06554 0.16595 26 8 H 1S 0.01265 0.10626 0.00615 0.06591 0.16307 27 9 H 1S 0.02722 0.11196 0.02560 0.00058 -0.00341 28 10 H 1S 0.04711 0.11262 0.02037 -0.14354 -0.13565 29 11 H 1S 0.04711 0.11254 -0.02058 -0.14396 -0.13296 30 12 H 1S 0.02714 0.11178 -0.02581 -0.00037 0.00228 31 13 H 1S 0.02511 0.12578 -0.00912 -0.14091 -0.12275 32 14 H 1S 0.02513 0.12589 0.00880 -0.14047 -0.12549 33 15 C 1S 0.33187 -0.11904 0.00059 -0.34957 0.29615 34 1PX 0.15155 -0.02323 0.00003 0.02437 -0.03453 35 1PY 0.00017 0.00023 0.25061 0.00004 0.00084 36 1PZ -0.11794 0.04118 0.00031 -0.04423 0.00190 37 16 C 1S 0.29193 0.07878 -0.15742 0.36384 -0.21951 38 1PX -0.13061 0.09785 0.11537 0.00271 0.01773 39 1PY 0.06978 0.01791 0.11134 0.07849 -0.04246 40 1PZ 0.10500 -0.00706 -0.08448 -0.04896 0.00411 41 17 C 1S 0.29172 0.07947 0.15750 0.36413 -0.22161 42 1PX -0.13037 0.09764 -0.11574 0.00281 0.01649 43 1PY -0.07035 -0.01738 0.11074 -0.07812 0.04095 44 1PZ 0.10457 -0.00679 0.08486 -0.04929 0.00423 45 18 H 1S 0.10828 -0.02763 0.00019 -0.18243 0.12005 46 19 H 1S 0.07241 0.05042 -0.06546 0.16167 -0.08243 47 20 H 1S 0.07241 0.05060 0.06540 0.16196 -0.08432 48 21 H 1S 0.10120 -0.04735 0.00021 -0.15741 0.14577 49 22 O 1S 0.47097 -0.14594 0.62463 -0.04721 0.05312 50 1PX 0.05744 0.03538 0.05459 0.16520 -0.14933 51 1PY -0.21067 0.05194 -0.08876 0.04817 -0.05426 52 1PZ -0.03253 -0.00507 -0.03471 -0.15659 0.10313 53 23 O 1S 0.47169 -0.14768 -0.62387 -0.04714 0.05077 54 1PX 0.05739 0.03517 -0.05474 0.16512 -0.14797 55 1PY 0.21094 -0.05212 -0.08840 -0.04741 0.05317 56 1PZ -0.03191 -0.00511 0.03456 -0.15671 0.10274 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23315 -0.07764 0.01011 -0.29699 -0.19369 2 1PX 0.07873 -0.02541 -0.00848 0.01663 -0.17483 3 1PY 0.17070 -0.01748 -0.00525 0.19963 -0.22355 4 1PZ -0.06405 -0.01092 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0.00000 0.87185 49 22 O 1S 0.00000 0.00000 0.00000 1.85709 50 1PX 0.00000 0.00000 0.00000 0.00000 1.48815 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39643 52 1PZ 0.00000 1.68435 53 23 O 1S 0.00000 0.00000 1.85704 54 1PX 0.00000 0.00000 0.00000 1.48804 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39690 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68362 Gross orbital populations: 1 1 1 C 1S 1.10312 2 1PX 1.02324 3 1PY 1.00398 4 1PZ 1.07054 5 2 C 1S 1.10314 6 1PX 1.02352 7 1PY 1.00423 8 1PZ 1.07099 9 3 C 1S 1.12205 10 1PX 0.94890 11 1PY 1.04513 12 1PZ 0.96423 13 4 C 1S 1.08579 14 1PX 1.14055 15 1PY 0.99970 16 1PZ 1.03230 17 5 C 1S 1.08574 18 1PX 1.14040 19 1PY 0.99976 20 1PZ 1.03223 21 6 C 1S 1.12206 22 1PX 0.94949 23 1PY 1.04521 24 1PZ 0.96457 25 7 H 1S 0.85791 26 8 H 1S 0.85782 27 9 H 1S 0.87020 28 10 H 1S 0.85745 29 11 H 1S 0.85750 30 12 H 1S 0.87015 31 13 H 1S 0.86221 32 14 H 1S 0.86219 33 15 C 1S 1.12622 34 1PX 0.96801 35 1PY 0.68994 36 1PZ 1.00714 37 16 C 1S 1.13188 38 1PX 0.90482 39 1PY 0.97675 40 1PZ 0.97966 41 17 C 1S 1.13194 42 1PX 0.90472 43 1PY 0.97713 44 1PZ 0.97932 45 18 H 1S 0.87622 46 19 H 1S 0.82318 47 20 H 1S 0.82330 48 21 H 1S 0.87185 49 22 O 1S 1.85709 50 1PX 1.48815 51 1PY 1.39643 52 1PZ 1.68435 53 23 O 1S 1.85704 54 1PX 1.48804 55 1PY 1.39690 56 1PZ 1.68362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081327 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862187 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791314 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993110 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876219 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823182 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823298 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871852 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426016 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425607 Mulliken charges: 1 1 C -0.200874 2 C -0.201876 3 C -0.080318 4 C -0.258341 5 C -0.258131 6 C -0.081327 7 H 0.142090 8 H 0.142177 9 H 0.129800 10 H 0.142549 11 H 0.142500 12 H 0.129854 13 H 0.137793 14 H 0.137813 15 C 0.208686 16 C 0.006890 17 C 0.006891 18 H 0.123781 19 H 0.176818 20 H 0.176702 21 H 0.128148 22 O -0.426016 23 O -0.425607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058784 2 C -0.059699 3 C 0.049482 4 C 0.022021 5 C 0.022163 6 C 0.048526 15 C 0.460614 16 C 0.183708 17 C 0.183593 22 O -0.426016 23 O -0.425607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= -0.0019 Z= 0.2348 Tot= 0.2444 N-N= 3.833555245021D+02 E-N=-6.904449626744D+02 KE=-3.754889419999D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169896 -1.024664 2 O -1.083902 -1.115521 3 O -1.061956 -0.869007 4 O -0.971861 -0.974423 5 O -0.947496 -0.964118 6 O -0.943818 -0.982706 7 O -0.870952 -0.804200 8 O -0.805744 -0.745607 9 O -0.783576 -0.807125 10 O -0.764682 -0.793701 11 O -0.657745 -0.622440 12 O -0.646338 -0.619333 13 O -0.624519 -0.617254 14 O -0.599646 -0.643703 15 O -0.572013 -0.472065 16 O -0.570924 -0.540377 17 O -0.558031 -0.580393 18 O -0.524323 -0.499583 19 O -0.503395 -0.527387 20 O -0.500864 -0.465163 21 O -0.492322 -0.516468 22 O -0.489797 -0.350343 23 O -0.474229 -0.404813 24 O -0.463257 -0.468025 25 O -0.433071 -0.424554 26 O -0.424124 -0.433416 27 O -0.422746 -0.444408 28 O -0.392714 -0.386278 29 O -0.308194 -0.376226 30 O -0.301895 -0.301147 31 V 0.011595 -0.282842 32 V 0.014585 -0.299687 33 V 0.058982 -0.187658 34 V 0.079003 -0.152294 35 V 0.086234 -0.259064 36 V 0.109593 -0.133734 37 V 0.150531 -0.219123 38 V 0.153198 -0.229125 39 V 0.158996 -0.146412 40 V 0.166135 -0.166993 41 V 0.177844 -0.273420 42 V 0.179294 -0.222137 43 V 0.184517 -0.186231 44 V 0.185230 -0.246037 45 V 0.194127 -0.229580 46 V 0.202620 -0.265651 47 V 0.207594 -0.260451 48 V 0.208738 -0.242831 49 V 0.213920 -0.269466 50 V 0.217963 -0.266520 51 V 0.223402 -0.252208 52 V 0.230721 -0.264173 53 V 0.234483 -0.249925 54 V 0.237107 -0.260427 55 V 0.239252 -0.215164 56 V 0.239898 -0.249472 Total kinetic energy from orbitals=-3.754889419999D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C9H12O2|PTH115|06-Feb-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-1.9367503867,0.924613 9321,-0.6697075883|C,-2.0222976185,-0.4656077956,-0.8640617361|C,-1.16 46974117,-1.2796742549,-0.131908812|C,-0.7900894531,-0.9090141254,1.28 04603375|C,-0.6958158456,0.6142720157,1.4931970318|C,-1.0006326609,1.3 988309388,0.2426860103|H,-2.4693262658,1.601158489,-1.3305393457|H,-2. 6212940106,-0.8668413567,-1.6753147082|H,-1.0676283504,-2.3391033712,- 0.3673941361|H,0.1629810923,-1.4014517102,1.5598951646|H,0.3054624314, 0.8928580031,1.8789305007|H,-0.7721045638,2.4624034827,0.3031744985|H, -1.4180672646,0.9256438141,2.2766486289|H,-1.558971972,-1.3324080319,1 .9601346078|C,2.3545119781,-0.2033983882,0.4094108543|C,0.7194744282,0 .7863709705,-0.8858021221|C,0.6330913617,-0.5985213203,-1.0778934742|H ,2.171498079,-0.3408825872,1.4828457227|H,0.5305167359,1.6140311979,-1 .5426080209|H,0.3588462706,-1.1867926745,-1.9329527874|H,3.4066908038, -0.2251192881,0.0956152533|O,1.6414695955,-1.236059589,-0.3215789299|O ,1.7844632272,1.0675544496,-0.0020305495||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0054329|RMSD=5.337e-009|RMSF=1.231e-005|Dipole=0.0231614, -0.0136637,0.0922995|PG=C01 [X(C9H12O2)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:24:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9367503867,0.9246139321,-0.6697075883 C,0,-2.0222976185,-0.4656077956,-0.8640617361 C,0,-1.1646974117,-1.2796742549,-0.131908812 C,0,-0.7900894531,-0.9090141254,1.2804603375 C,0,-0.6958158456,0.6142720157,1.4931970318 C,0,-1.0006326609,1.3988309388,0.2426860103 H,0,-2.4693262658,1.601158489,-1.3305393457 H,0,-2.6212940106,-0.8668413567,-1.6753147082 H,0,-1.0676283504,-2.3391033712,-0.3673941361 H,0,0.1629810923,-1.4014517102,1.5598951646 H,0,0.3054624314,0.8928580031,1.8789305007 H,0,-0.7721045638,2.4624034827,0.3031744985 H,0,-1.4180672646,0.9256438141,2.2766486289 H,0,-1.558971972,-1.3324080319,1.9601346078 C,0,2.3545119781,-0.2033983882,0.4094108543 C,0,0.7194744282,0.7863709705,-0.8858021221 C,0,0.6330913617,-0.5985213203,-1.0778934742 H,0,2.171498079,-0.3408825872,1.4828457227 H,0,0.5305167359,1.6140311979,-1.5426080209 H,0,0.3588462706,-1.1867926745,-1.9329527874 H,0,3.4066908038,-0.2251192881,0.0956152533 O,0,1.6414695955,-1.236059589,-0.3215789299 O,0,1.7844632272,1.0675544496,-0.0020305495 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3908 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.1465 calculate D2E/DX2 analytically ! ! R16 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R17 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4523 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(16,23) 1.4122 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0735 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9527 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9281 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.154 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1678 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6825 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.7975 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 112.8057 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 109.9125 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9224 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 110.5926 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5643 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.7659 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.8057 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 110.592 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.566 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.9075 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9338 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.7583 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.1957 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.6992 calculate D2E/DX2 analytically ! ! A24 A(1,6,16) 95.5786 calculate D2E/DX2 analytically ! ! A25 A(5,6,12) 114.8096 calculate D2E/DX2 analytically ! ! A26 A(5,6,16) 97.2149 calculate D2E/DX2 analytically ! ! A27 A(12,6,16) 98.0269 calculate D2E/DX2 analytically ! ! A28 A(18,15,21) 115.8959 calculate D2E/DX2 analytically ! ! A29 A(18,15,22) 108.7434 calculate D2E/DX2 analytically ! ! A30 A(18,15,23) 108.7365 calculate D2E/DX2 analytically ! ! A31 A(21,15,22) 108.2111 calculate D2E/DX2 analytically ! ! A32 A(21,15,23) 108.2039 calculate D2E/DX2 analytically ! ! A33 A(22,15,23) 106.6741 calculate D2E/DX2 analytically ! ! A34 A(6,16,17) 107.7441 calculate D2E/DX2 analytically ! ! A35 A(6,16,19) 87.7429 calculate D2E/DX2 analytically ! ! A36 A(6,16,23) 102.6214 calculate D2E/DX2 analytically ! ! A37 A(17,16,19) 131.8786 calculate D2E/DX2 analytically ! ! A38 A(17,16,23) 109.2182 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 111.2334 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 131.8162 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 109.1938 calculate D2E/DX2 analytically ! ! A42 A(20,17,22) 111.1933 calculate D2E/DX2 analytically ! ! A43 A(15,22,17) 107.4015 calculate D2E/DX2 analytically ! ! A44 A(15,23,16) 107.3992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0287 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.176 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1331 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0142 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2724 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2078 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4305 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6694 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.8504 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.6277 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3515 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2846 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -154.6054 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 0.7585 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -33.7044 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -157.6306 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) 87.4793 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) 169.556 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 45.6297 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) -69.2604 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0734 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -123.4701 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) 120.3347 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) 123.6239 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) 0.0804 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,13) -116.1148 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,6) -120.1724 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,11) 116.2841 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,13) 0.089 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 33.5733 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -169.5391 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,16) -67.2066 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) 157.4949 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) -45.6174 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,16) 56.715 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,1) -87.6202 calculate D2E/DX2 analytically ! ! D37 D(13,5,6,12) 69.2674 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,16) 171.5999 calculate D2E/DX2 analytically ! ! D39 D(1,6,16,17) -58.2886 calculate D2E/DX2 analytically ! ! D40 D(1,6,16,19) 75.249 calculate D2E/DX2 analytically ! ! D41 D(1,6,16,23) -173.4911 calculate D2E/DX2 analytically ! ! D42 D(5,6,16,17) 63.1608 calculate D2E/DX2 analytically ! ! D43 D(5,6,16,19) -163.3016 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,23) -52.0417 calculate D2E/DX2 analytically ! ! D45 D(12,6,16,17) 179.5835 calculate D2E/DX2 analytically ! ! D46 D(12,6,16,19) -46.8789 calculate D2E/DX2 analytically ! ! D47 D(12,6,16,23) 64.3811 calculate D2E/DX2 analytically ! ! D48 D(18,15,22,17) 113.8278 calculate D2E/DX2 analytically ! ! D49 D(21,15,22,17) -119.5061 calculate D2E/DX2 analytically ! ! D50 D(23,15,22,17) -3.2841 calculate D2E/DX2 analytically ! ! D51 D(18,15,23,16) -113.844 calculate D2E/DX2 analytically ! ! D52 D(21,15,23,16) 119.4993 calculate D2E/DX2 analytically ! ! D53 D(22,15,23,16) 3.2724 calculate D2E/DX2 analytically ! ! D54 D(6,16,17,20) 103.6238 calculate D2E/DX2 analytically ! ! D55 D(6,16,17,22) -110.7829 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,20) 0.2468 calculate D2E/DX2 analytically ! ! D57 D(19,16,17,22) 145.8402 calculate D2E/DX2 analytically ! ! D58 D(23,16,17,20) -145.6129 calculate D2E/DX2 analytically ! ! D59 D(23,16,17,22) -0.0196 calculate D2E/DX2 analytically ! ! D60 D(6,16,23,15) 112.073 calculate D2E/DX2 analytically ! ! D61 D(17,16,23,15) -2.0565 calculate D2E/DX2 analytically ! ! D62 D(19,16,23,15) -155.4221 calculate D2E/DX2 analytically ! ! D63 D(16,17,22,15) 2.0878 calculate D2E/DX2 analytically ! ! D64 D(20,17,22,15) 155.2361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936750 0.924614 -0.669708 2 6 0 -2.022298 -0.465608 -0.864062 3 6 0 -1.164697 -1.279674 -0.131909 4 6 0 -0.790089 -0.909014 1.280460 5 6 0 -0.695816 0.614272 1.493197 6 6 0 -1.000633 1.398831 0.242686 7 1 0 -2.469326 1.601158 -1.330539 8 1 0 -2.621294 -0.866841 -1.675315 9 1 0 -1.067628 -2.339103 -0.367394 10 1 0 0.162981 -1.401452 1.559895 11 1 0 0.305462 0.892858 1.878931 12 1 0 -0.772105 2.462403 0.303174 13 1 0 -1.418067 0.925644 2.276649 14 1 0 -1.558972 -1.332408 1.960135 15 6 0 2.354512 -0.203398 0.409411 16 6 0 0.719474 0.786371 -0.885802 17 6 0 0.633091 -0.598521 -1.077893 18 1 0 2.171498 -0.340883 1.482846 19 1 0 0.530517 1.614031 -1.542608 20 1 0 0.358846 -1.186793 -1.932953 21 1 0 3.406691 -0.225119 0.095615 22 8 0 1.641470 -1.236060 -0.321579 23 8 0 1.784463 1.067554 -0.002031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406346 0.000000 3 C 2.396702 1.390766 0.000000 4 C 2.912075 2.512752 1.507484 0.000000 5 C 2.512844 2.912450 2.539262 1.540956 0.000000 6 C 1.390561 2.396836 2.709544 2.539183 1.507390 7 H 1.085379 2.165400 3.382007 3.992258 3.477466 8 H 2.165446 1.085319 2.161991 3.477311 3.992572 9 H 3.390961 2.160569 1.089617 2.199456 3.510338 10 H 3.845853 3.395116 2.154010 1.108568 2.192059 11 H 3.394714 3.845504 3.305260 2.192064 1.108584 12 H 2.160485 3.390969 3.787687 3.510252 2.199446 13 H 2.991663 3.487798 3.275481 2.180073 1.110133 14 H 3.486106 2.990334 2.129526 1.110135 2.180053 15 C 4.566382 4.565846 3.719709 3.338434 3.338814 16 C 2.668584 3.014173 2.896032 3.137803 2.773500 17 C 3.015069 2.667298 2.142639 2.771946 3.138052 18 H 4.807564 4.807437 3.823475 3.022372 3.022237 19 H 2.706411 3.361872 3.638318 4.009922 3.423379 20 H 3.365054 2.707856 2.360841 3.423921 4.011814 21 H 5.519055 5.518399 4.696961 4.414129 4.414564 22 O 4.194444 3.782998 2.812908 2.930182 3.489992 23 O 3.783339 4.193461 3.771459 3.489975 2.931374 6 7 8 9 10 6 C 0.000000 7 H 2.161720 0.000000 8 H 3.382091 2.496595 0.000000 9 H 3.787986 4.291628 2.508404 0.000000 10 H 3.306149 4.929434 4.301695 2.471444 0.000000 11 H 2.153878 4.301376 4.929006 4.168564 2.320763 12 H 1.089528 2.508251 4.291596 4.857105 4.169306 13 H 2.129592 3.817495 4.503196 4.215726 2.903244 14 H 3.274300 4.501454 3.815989 2.583069 1.769203 15 C 3.721818 5.436292 5.435520 4.108005 2.749864 16 C 2.146476 3.321162 3.810141 3.637454 3.328316 17 C 2.898689 3.811485 3.319628 2.535130 2.797075 18 H 3.824528 5.764019 5.763807 4.231810 2.272638 19 H 2.361780 3.007357 4.013259 4.422948 4.342090 20 H 3.642394 4.016732 3.008319 2.411146 3.504915 21 H 4.699292 6.316390 6.315426 4.970195 3.748270 22 O 3.773824 5.095729 4.487770 2.925409 2.398589 23 O 2.815384 4.488251 5.094356 4.457941 3.341378 11 12 13 14 15 11 H 0.000000 12 H 2.471362 0.000000 13 H 1.769127 2.583311 0.000000 14 H 2.904224 4.214887 2.284477 0.000000 15 C 2.749522 4.110172 4.358172 4.358298 0.000000 16 C 2.797587 2.539204 3.819630 4.216622 2.308802 17 C 3.327816 3.640218 4.217023 3.817505 2.309001 18 H 2.271803 4.232592 3.888340 3.889387 1.097569 19 H 3.503950 2.413187 4.342531 5.031568 3.231159 20 H 4.342609 4.426731 5.033940 4.342276 3.230544 21 H 3.748027 4.972745 5.418436 5.418517 1.098189 22 O 3.340576 4.460301 4.559004 3.931708 1.452296 23 O 2.399162 2.928275 3.933029 4.559438 1.452433 16 17 18 19 20 16 C 0.000000 17 C 1.400817 0.000000 18 H 2.998260 2.998409 0.000000 19 H 1.073369 2.263155 3.958267 0.000000 20 H 2.262731 1.073499 3.958402 2.833100 0.000000 21 H 3.034374 3.034700 1.861051 3.786638 3.785401 22 O 2.293174 1.412549 2.082840 3.293652 2.060115 23 O 1.412203 2.293239 2.082870 2.060194 3.292860 21 22 23 21 H 0.000000 22 O 2.076549 0.000000 23 O 2.076575 2.330064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023929 -0.701598 -0.703450 2 6 0 2.022605 0.704747 -0.702463 3 6 0 1.092511 1.354691 0.101731 4 6 0 0.703402 0.769004 1.435174 5 6 0 0.704323 -0.771951 1.433855 6 6 0 1.095814 -1.354851 0.099994 7 1 0 2.618706 -1.245594 -1.430332 8 1 0 2.616447 1.250999 -1.428326 9 1 0 0.932141 2.428526 0.009948 10 1 0 -0.287755 1.158054 1.743668 11 1 0 -0.286819 -1.162706 1.740297 12 1 0 0.936671 -2.428574 0.005858 13 1 0 1.423121 -1.143947 2.193687 14 1 0 1.422944 1.140530 2.194535 15 6 0 -2.361540 -0.001560 0.359304 16 6 0 -0.628419 -0.698944 -0.997352 17 6 0 -0.628620 0.701871 -0.994824 18 1 0 -2.218554 -0.003495 1.447518 19 1 0 -0.366463 -1.414075 -1.753717 20 1 0 -0.369841 1.419021 -1.750554 21 1 0 -3.403523 -0.001463 0.012472 22 8 0 -1.698083 1.164672 -0.196476 23 8 0 -1.697055 -1.165387 -0.200631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999463 1.0976402 1.0230837 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.824672242081 -1.325828290251 -1.329328554566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.822170005067 1.331778157582 -1.327463613750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.064547380016 2.559994386085 0.192243320551 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.329237814311 1.453206918440 2.712086578944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.330976816302 -1.458776126683 2.709593781320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.070787704062 -2.560296832013 0.188960809153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.948637166373 -2.353832183949 -2.702936005086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.944369004133 2.364045513872 -2.699144877977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.761491643388 4.589249708686 0.018798212041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.543778816165 2.188405232933 3.295055298819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.542009953494 -2.197196532513 3.288685232368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.770051288912 -4.589340456241 0.011069432917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.689308514561 -2.161746363304 4.145467586087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.688975014459 2.155288484561 4.147069500728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.462663910066 -0.002948230542 0.678985360040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.187540100775 -1.320812795481 -1.884722981263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -1.187920566190 1.326343026398 -1.879944171569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.192458764800 -0.006604847748 2.735411657787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.692514518605 -2.672213768215 -3.314045175621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.698898757227 2.681561707730 -3.308067095236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.431725700536 -0.002765589193 0.023569151246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.208911339036 2.200911481889 -0.371286344042 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.206969964695 -2.202263005367 -0.379138167362 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3555245021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543285776888E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.35D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.69D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.32D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.38D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.28D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.08D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=2.40D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=8.35D-08 Max=1.67D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.86D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.51D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64634 -0.62452 -0.59965 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55803 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47423 -0.46326 -0.43307 Alpha occ. eigenvalues -- -0.42412 -0.42275 -0.39271 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01459 0.05898 0.07900 0.08623 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20759 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08390 -1.06196 -0.97186 -0.94750 1 1 C 1S 0.05033 0.35473 -0.01557 0.14041 0.38775 2 1PX -0.02393 -0.08928 0.00900 -0.01426 0.01058 3 1PY 0.00883 0.06358 0.01122 0.03227 0.09283 4 1PZ 0.01353 0.07429 -0.00410 -0.03805 -0.02217 5 2 C 1S 0.05035 0.35477 0.01445 0.14129 0.38148 6 1PX -0.02395 -0.08925 -0.00881 -0.01457 0.01281 7 1PY -0.00888 -0.06382 0.01142 -0.03161 -0.09723 8 1PZ 0.01352 0.07421 0.00391 -0.03785 -0.02396 9 3 C 1S 0.07572 0.34962 0.04513 -0.01317 0.03783 10 1PX -0.01826 0.03898 -0.01530 0.02009 0.12695 11 1PY -0.02592 -0.10875 0.00266 0.00184 -0.03214 12 1PZ 0.00107 0.00642 -0.00276 -0.13304 -0.13712 13 4 C 1S 0.08101 0.32380 0.02459 -0.30744 -0.28664 14 1PX -0.01141 0.03520 -0.00491 0.00647 0.03053 15 1PY -0.01304 -0.04985 0.01508 0.05657 0.04842 16 1PZ -0.02367 -0.07943 -0.01036 -0.03824 -0.03960 17 5 C 1S 0.08096 0.32363 -0.02537 -0.30837 -0.28073 18 1PX -0.01141 0.03518 0.00472 0.00647 0.03130 19 1PY 0.01309 0.05013 0.01492 -0.05594 -0.05183 20 1PZ -0.02361 -0.07925 0.01057 -0.03798 -0.04175 21 6 C 1S 0.07555 0.34929 -0.04597 -0.01514 0.04969 22 1PX -0.01821 0.03877 0.01502 0.02025 0.12771 23 1PY 0.02588 0.10888 0.00233 -0.00153 0.03214 24 1PZ 0.00113 0.00656 0.00277 -0.13294 -0.13722 25 7 H 1S 0.01264 0.10625 -0.00651 0.06554 0.16595 26 8 H 1S 0.01265 0.10626 0.00615 0.06591 0.16307 27 9 H 1S 0.02722 0.11196 0.02560 0.00058 -0.00341 28 10 H 1S 0.04711 0.11262 0.02037 -0.14354 -0.13565 29 11 H 1S 0.04711 0.11254 -0.02058 -0.14396 -0.13296 30 12 H 1S 0.02714 0.11178 -0.02581 -0.00037 0.00228 31 13 H 1S 0.02511 0.12578 -0.00912 -0.14091 -0.12275 32 14 H 1S 0.02513 0.12589 0.00880 -0.14047 -0.12549 33 15 C 1S 0.33187 -0.11904 0.00059 -0.34957 0.29615 34 1PX 0.15155 -0.02323 0.00003 0.02437 -0.03453 35 1PY 0.00017 0.00023 0.25061 0.00004 0.00084 36 1PZ -0.11794 0.04118 0.00031 -0.04423 0.00190 37 16 C 1S 0.29193 0.07878 -0.15742 0.36384 -0.21951 38 1PX -0.13061 0.09785 0.11537 0.00271 0.01773 39 1PY 0.06978 0.01791 0.11134 0.07849 -0.04246 40 1PZ 0.10500 -0.00706 -0.08448 -0.04896 0.00411 41 17 C 1S 0.29172 0.07947 0.15750 0.36413 -0.22161 42 1PX -0.13037 0.09764 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23 1PY 1.04521 24 1PZ 0.96457 25 7 H 1S 0.85791 26 8 H 1S 0.85782 27 9 H 1S 0.87020 28 10 H 1S 0.85745 29 11 H 1S 0.85750 30 12 H 1S 0.87015 31 13 H 1S 0.86221 32 14 H 1S 0.86219 33 15 C 1S 1.12622 34 1PX 0.96801 35 1PY 0.68994 36 1PZ 1.00714 37 16 C 1S 1.13188 38 1PX 0.90482 39 1PY 0.97675 40 1PZ 0.97966 41 17 C 1S 1.13194 42 1PX 0.90472 43 1PY 0.97713 44 1PZ 0.97932 45 18 H 1S 0.87622 46 19 H 1S 0.82318 47 20 H 1S 0.82330 48 21 H 1S 0.87185 49 22 O 1S 1.85709 50 1PX 1.48815 51 1PY 1.39643 52 1PZ 1.68435 53 23 O 1S 1.85704 54 1PX 1.48804 55 1PY 1.39690 56 1PZ 1.68362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201876 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081327 7 H 0.000000 0.000000 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862187 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791314 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993110 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876219 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823182 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823298 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871852 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426016 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425607 Mulliken charges: 1 1 C -0.200874 2 C -0.201876 3 C -0.080318 4 C -0.258341 5 C -0.258131 6 C -0.081327 7 H 0.142090 8 H 0.142177 9 H 0.129800 10 H 0.142549 11 H 0.142500 12 H 0.129854 13 H 0.137793 14 H 0.137813 15 C 0.208686 16 C 0.006890 17 C 0.006891 18 H 0.123781 19 H 0.176818 20 H 0.176702 21 H 0.128148 22 O -0.426016 23 O -0.425607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058784 2 C -0.059699 3 C 0.049482 4 C 0.022021 5 C 0.022163 6 C 0.048526 15 C 0.460614 16 C 0.183708 17 C 0.183593 22 O -0.426016 23 O -0.425607 APT charges: 1 1 C -0.238516 2 C -0.241094 3 C -0.039696 4 C -0.258970 5 C -0.258855 6 C -0.041360 7 H 0.168842 8 H 0.169084 9 H 0.120479 10 H 0.127656 11 H 0.127530 12 H 0.120256 13 H 0.131522 14 H 0.131493 15 C 0.403199 16 C 0.175242 17 C 0.172420 18 H 0.065651 19 H 0.142799 20 H 0.143148 21 H 0.102910 22 O -0.611102 23 O -0.612740 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069674 2 C -0.072011 3 C 0.080783 4 C 0.000179 5 C 0.000198 6 C 0.078896 15 C 0.571759 16 C 0.318042 17 C 0.315568 22 O -0.611102 23 O -0.612740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= -0.0019 Z= 0.2348 Tot= 0.2444 N-N= 3.833555245021D+02 E-N=-6.904449626720D+02 KE=-3.754889420055D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169896 -1.024664 2 O -1.083902 -1.115521 3 O -1.061956 -0.869007 4 O -0.971861 -0.974423 5 O -0.947496 -0.964118 6 O -0.943818 -0.982706 7 O -0.870952 -0.804200 8 O -0.805744 -0.745607 9 O -0.783576 -0.807125 10 O -0.764682 -0.793701 11 O -0.657745 -0.622440 12 O -0.646338 -0.619333 13 O -0.624519 -0.617254 14 O -0.599646 -0.643703 15 O -0.572013 -0.472065 16 O -0.570924 -0.540377 17 O -0.558031 -0.580393 18 O -0.524323 -0.499583 19 O -0.503395 -0.527387 20 O -0.500864 -0.465163 21 O -0.492322 -0.516468 22 O -0.489797 -0.350343 23 O -0.474229 -0.404813 24 O -0.463257 -0.468025 25 O -0.433071 -0.424554 26 O -0.424124 -0.433416 27 O -0.422746 -0.444408 28 O -0.392714 -0.386278 29 O -0.308194 -0.376226 30 O -0.301895 -0.301147 31 V 0.011595 -0.282842 32 V 0.014585 -0.299687 33 V 0.058982 -0.187658 34 V 0.079003 -0.152294 35 V 0.086234 -0.259064 36 V 0.109593 -0.133734 37 V 0.150531 -0.219123 38 V 0.153198 -0.229125 39 V 0.158996 -0.146412 40 V 0.166135 -0.166993 41 V 0.177844 -0.273420 42 V 0.179294 -0.222137 43 V 0.184517 -0.186231 44 V 0.185230 -0.246037 45 V 0.194127 -0.229580 46 V 0.202620 -0.265651 47 V 0.207594 -0.260451 48 V 0.208738 -0.242831 49 V 0.213920 -0.269466 50 V 0.217963 -0.266520 51 V 0.223402 -0.252208 52 V 0.230721 -0.264173 53 V 0.234483 -0.249925 54 V 0.237107 -0.260427 55 V 0.239252 -0.215164 56 V 0.239898 -0.249472 Total kinetic energy from orbitals=-3.754889420055D+01 Exact polarizability: 100.999 0.043 86.915 -7.314 0.001 62.035 Approx polarizability: 81.505 0.052 83.840 -10.179 0.016 46.272 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.0968 -3.0063 -1.6013 -0.6010 -0.0042 1.3497 Low frequencies --- 3.3304 90.7421 112.0227 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9916457 7.8556553 13.0221787 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 -- -959.0968 90.7420 112.0227 Red. masses -- 6.6450 4.4310 5.2284 Frc consts -- 3.6014 0.0215 0.0387 IR Inten -- 15.7977 0.2189 0.7054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 2 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 3 6 0.32 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 4 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 5 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 6 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 7 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 8 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 9 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 10 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 11 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 12 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 13 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 14 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 15 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 16 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 17 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 18 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.20 0.00 19 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 20 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 21 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 22 8 0.00 0.01 0.01 0.00 -0.09 0.17 -0.03 -0.03 -0.18 23 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.3768 207.6199 214.2025 Red. masses -- 2.4627 4.3750 1.9669 Frc consts -- 0.0402 0.1111 0.0532 IR Inten -- 8.9053 9.9100 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.08 0.00 -0.03 0.03 0.06 0.02 2 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 3 6 -0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 4 6 -0.08 0.00 -0.01 0.20 0.00 0.13 0.15 0.01 0.05 5 6 -0.08 0.00 -0.01 0.21 0.00 0.13 -0.15 0.01 -0.05 6 6 -0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 7 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 8 1 0.02 0.00 0.06 -0.17 0.00 -0.10 -0.08 0.07 -0.06 9 1 -0.05 0.00 -0.01 -0.01 -0.01 0.10 -0.09 0.02 0.01 10 1 -0.07 0.02 -0.02 0.23 -0.02 0.26 0.30 0.17 0.30 11 1 -0.07 -0.02 -0.02 0.25 0.01 0.28 -0.29 0.17 -0.29 12 1 -0.05 0.00 -0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 13 1 -0.08 0.01 0.00 0.33 0.01 0.02 -0.41 -0.19 0.09 14 1 -0.08 -0.01 0.00 0.30 0.01 0.03 0.41 -0.19 -0.09 15 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 16 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 -0.07 0.01 17 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 -0.07 -0.01 18 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 0.01 0.00 19 1 0.00 0.00 -0.07 0.09 0.01 0.05 -0.04 -0.10 0.03 20 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 0.04 -0.10 -0.03 21 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 0.06 0.00 22 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 0.05 -0.02 0.00 23 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.6463 258.4039 357.7694 Red. masses -- 4.8430 4.7865 2.7926 Frc consts -- 0.1466 0.1883 0.2106 IR Inten -- 0.4147 0.8445 1.8065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 6 -0.01 0.05 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 4 6 -0.11 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 5 6 0.11 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 6 6 0.01 0.05 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 7 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 8 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 9 1 -0.05 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 10 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 11 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 12 1 0.05 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 13 1 0.30 0.18 -0.09 -0.05 0.00 -0.06 0.30 0.01 -0.15 14 1 -0.30 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 15 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 16 6 -0.08 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 17 6 0.08 -0.16 -0.01 -0.05 0.00 0.12 -0.11 0.00 -0.13 18 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 19 1 -0.11 -0.23 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 20 1 0.11 -0.23 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 21 1 0.00 0.32 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 22 8 0.26 -0.02 0.14 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 8 -0.26 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5535 517.8383 558.1494 Red. masses -- 2.6288 4.4180 4.9172 Frc consts -- 0.3172 0.6980 0.9025 IR Inten -- 1.7729 0.6680 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 -0.13 -0.04 0.03 -0.11 -0.15 2 6 -0.14 0.00 -0.15 -0.16 -0.13 0.04 -0.03 -0.11 0.16 3 6 0.08 0.02 0.04 -0.04 -0.03 0.13 -0.08 -0.04 0.05 4 6 0.00 -0.05 -0.01 -0.05 0.17 0.17 -0.02 0.09 0.09 5 6 0.00 -0.05 0.01 0.04 0.17 -0.17 0.02 0.09 -0.10 6 6 -0.08 0.02 -0.04 0.04 -0.03 -0.13 0.08 -0.05 -0.05 7 1 0.42 -0.06 0.43 0.37 -0.06 0.10 -0.07 0.00 -0.30 8 1 -0.42 -0.06 -0.43 -0.37 -0.06 -0.10 0.07 0.00 0.30 9 1 0.03 0.01 0.07 0.09 -0.01 0.01 -0.11 -0.06 -0.11 10 1 -0.06 -0.08 -0.12 -0.06 0.12 0.17 0.04 0.10 0.24 11 1 0.06 -0.08 0.13 0.06 0.13 -0.17 -0.04 0.10 -0.24 12 1 -0.03 0.01 -0.07 -0.09 -0.01 -0.01 0.11 -0.07 0.11 13 1 0.12 -0.05 -0.10 0.10 0.14 -0.23 -0.09 0.05 -0.02 14 1 -0.12 -0.05 0.10 -0.11 0.14 0.23 0.10 0.05 0.01 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.10 0.01 0.08 -0.12 -0.01 -0.13 0.24 0.00 0.22 17 6 -0.10 0.01 -0.08 0.12 -0.01 0.13 -0.23 0.00 -0.21 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.04 0.03 0.03 -0.16 0.03 -0.16 0.25 -0.04 0.24 20 1 -0.04 0.02 -0.03 0.16 0.03 0.16 -0.25 -0.05 -0.24 21 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 22 8 0.02 0.02 0.03 -0.01 -0.01 -0.04 0.02 0.04 0.08 23 8 -0.02 0.02 -0.03 0.01 -0.01 0.04 -0.02 0.04 -0.08 13 14 15 A A A Frequencies -- 571.8498 696.3242 770.5334 Red. masses -- 5.9350 6.8903 5.6527 Frc consts -- 1.1435 1.9684 1.9774 IR Inten -- 1.9426 0.6834 4.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 2 6 -0.15 0.03 0.16 0.01 0.00 -0.01 -0.06 -0.05 0.03 3 6 -0.02 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 4 6 0.05 0.03 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 5 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 6 6 -0.03 -0.34 -0.03 0.00 0.02 -0.01 0.04 0.06 0.02 7 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.01 -0.03 -0.08 8 1 0.00 -0.19 0.10 0.01 0.01 0.00 0.00 -0.03 0.08 9 1 0.02 0.34 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 10 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.01 -0.05 0.06 11 1 0.09 0.04 0.02 0.02 -0.05 0.04 -0.03 -0.02 -0.09 12 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.30 0.13 -0.18 13 1 0.17 0.12 -0.21 0.03 0.03 -0.03 -0.11 -0.06 0.12 14 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.07 -0.03 -0.10 15 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 16 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 17 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 18 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 19 1 0.11 0.03 0.08 0.17 0.32 -0.08 -0.16 0.27 0.14 20 1 0.12 -0.02 0.08 0.17 -0.31 -0.08 0.13 0.26 -0.16 21 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 22 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 23 8 0.01 -0.01 -0.01 0.00 -0.37 0.00 -0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0303 792.4625 829.4442 Red. masses -- 1.2645 1.1545 2.3466 Frc consts -- 0.4441 0.4272 0.9512 IR Inten -- 8.8248 63.7976 11.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 2 6 -0.01 -0.01 0.00 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 3 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 4 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 5 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 6 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 7 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 8 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 9 1 0.06 0.04 0.04 0.39 0.09 0.24 0.30 0.17 0.13 10 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 11 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 12 1 0.07 -0.05 0.04 0.40 -0.09 0.24 -0.30 0.17 -0.13 13 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 14 1 -0.30 0.25 0.23 0.11 -0.09 -0.05 0.16 -0.05 -0.25 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 17 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 -0.07 -0.07 0.05 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 20 1 -0.22 -0.09 -0.19 -0.11 -0.01 -0.08 0.24 0.10 0.32 21 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.9045 860.7517 933.3336 Red. masses -- 1.3175 1.1778 1.7244 Frc consts -- 0.5727 0.5141 0.8850 IR Inten -- 20.4405 19.6160 3.0799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.05 0.01 0.03 0.01 0.04 0.12 2 6 -0.04 -0.03 0.01 0.04 -0.01 0.04 -0.01 0.04 -0.13 3 6 0.00 0.06 0.00 0.03 0.04 0.02 -0.01 -0.08 0.00 4 6 0.01 -0.02 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.05 5 6 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.06 0.03 -0.04 6 6 -0.02 0.07 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 7 1 0.03 -0.05 0.00 -0.28 0.05 -0.28 -0.30 0.08 -0.18 8 1 0.06 -0.03 0.09 -0.27 -0.06 -0.27 0.31 0.08 0.19 9 1 0.17 0.09 0.08 0.19 0.06 0.04 0.42 0.02 0.29 10 1 -0.01 -0.06 -0.02 0.05 0.11 0.08 0.01 0.06 0.20 11 1 -0.01 -0.01 -0.01 0.05 -0.12 0.09 -0.01 0.05 -0.20 12 1 -0.22 0.10 -0.09 0.13 -0.03 0.01 -0.44 0.02 -0.31 13 1 -0.02 -0.08 -0.01 0.08 0.12 -0.02 -0.07 0.05 0.07 14 1 -0.01 -0.03 0.01 0.08 -0.14 -0.01 0.07 0.04 -0.07 15 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 16 6 -0.06 0.00 -0.01 -0.01 -0.03 -0.02 0.02 -0.02 0.01 17 6 0.06 -0.01 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.01 18 1 0.00 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 19 1 0.47 -0.30 0.46 -0.29 0.12 -0.25 0.05 0.02 -0.01 20 1 -0.35 -0.24 -0.35 -0.42 -0.20 -0.38 -0.06 0.01 0.01 21 1 0.00 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 22 8 -0.03 0.01 0.02 -0.02 0.00 0.01 0.00 -0.01 0.00 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 945.8695 957.8779 978.2473 Red. masses -- 1.4044 1.4636 2.1223 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1665 1.4369 45.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.10 0.03 -0.07 -0.01 0.00 -0.01 2 6 0.02 -0.01 0.06 0.10 0.03 0.07 0.01 0.00 0.01 3 6 -0.06 -0.05 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 -0.05 -0.05 -0.06 0.01 -0.02 0.00 0.00 0.01 5 6 0.03 0.05 -0.05 0.06 0.01 0.02 0.00 -0.01 0.00 6 6 -0.06 0.05 -0.01 0.01 -0.04 0.00 0.00 0.01 0.00 7 1 -0.26 0.01 -0.16 0.40 -0.01 0.38 0.03 -0.02 0.04 8 1 -0.24 -0.01 -0.15 -0.40 -0.01 -0.38 -0.03 -0.02 -0.04 9 1 0.41 0.05 0.32 0.26 0.02 0.14 -0.05 0.00 -0.05 10 1 -0.02 -0.15 -0.05 0.03 0.04 0.18 0.00 -0.02 0.00 11 1 -0.02 0.15 -0.05 -0.03 0.04 -0.18 0.00 -0.02 0.00 12 1 0.40 -0.05 0.32 -0.25 0.02 -0.13 0.05 0.00 0.05 13 1 -0.01 -0.08 -0.07 -0.13 0.03 0.18 0.03 -0.02 -0.03 14 1 0.00 0.09 -0.08 0.13 0.03 -0.18 -0.03 -0.02 0.03 15 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.00 16 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 17 6 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.01 0.03 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 19 1 0.13 -0.18 0.19 0.02 -0.03 0.03 0.43 0.29 -0.14 20 1 0.13 0.18 0.19 -0.02 -0.03 -0.03 -0.43 0.29 0.14 21 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.56 0.00 22 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.01 23 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9264 1001.0236 1008.2208 Red. masses -- 1.4889 2.3657 1.6364 Frc consts -- 0.8544 1.3967 0.9801 IR Inten -- 1.2141 10.6379 2.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 3 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 5 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 6 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 7 1 0.00 0.00 0.00 -0.01 0.12 -0.14 0.15 0.20 -0.07 8 1 0.00 0.00 0.00 -0.01 -0.13 -0.15 -0.15 0.20 0.07 9 1 0.00 0.00 -0.01 0.32 0.11 -0.25 0.28 0.02 0.25 10 1 0.00 0.01 0.00 -0.03 0.13 0.09 0.00 0.13 -0.43 11 1 0.00 -0.01 0.00 -0.03 -0.13 0.08 -0.01 0.13 0.43 12 1 0.00 0.00 -0.01 0.33 -0.11 -0.24 -0.27 0.02 -0.25 13 1 -0.01 -0.01 0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 14 1 -0.01 0.01 0.01 -0.04 0.24 0.05 -0.15 0.12 0.15 15 6 0.13 0.00 0.14 0.03 0.00 -0.03 0.00 0.01 0.00 16 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 17 6 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 18 1 -0.66 0.00 0.18 0.06 0.00 -0.03 0.00 0.01 0.00 19 1 0.01 0.01 0.00 0.09 -0.26 0.24 0.01 0.01 -0.02 20 1 0.01 -0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 21 1 0.32 0.00 -0.62 0.02 0.00 0.00 0.00 0.01 0.00 22 8 -0.03 0.00 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7801 1045.1427 1052.9872 Red. masses -- 1.0700 1.8260 2.1234 Frc consts -- 0.6686 1.1752 1.3871 IR Inten -- 0.3733 41.2206 14.0677 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 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 4 6 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.04 0.01 -0.13 5 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.02 0.13 6 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 7 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 8 1 0.00 -0.02 -0.01 0.02 0.02 0.02 -0.08 0.30 0.21 9 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 10 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 11 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.25 0.04 12 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 13 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.33 14 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.17 0.12 -0.32 15 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 16 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.01 0.01 17 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 18 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 19 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 0.05 -0.01 0.06 20 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.06 0.00 -0.06 21 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 22 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 23 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 31 32 33 A A A Frequencies -- 1068.6725 1086.3728 1108.8138 Red. masses -- 4.2518 3.3624 1.4942 Frc consts -- 2.8610 2.3381 1.0824 IR Inten -- 1.8336 30.9563 2.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 2 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 3 6 -0.02 0.03 -0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 4 6 0.02 0.00 0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 5 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 6 6 0.02 0.03 0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 7 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 8 1 0.03 -0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 9 1 0.03 0.04 0.04 -0.17 0.00 0.02 0.22 -0.05 -0.27 10 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 11 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 12 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 13 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 14 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 15 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 16 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 17 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 -0.03 0.00 0.01 18 1 0.00 -0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 19 1 -0.48 0.08 -0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 20 1 0.48 0.10 0.10 -0.03 0.38 0.12 0.06 -0.04 0.01 21 1 0.00 -0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 22 8 -0.14 -0.05 0.12 -0.06 0.17 0.04 0.02 -0.02 -0.01 23 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 34 35 36 A A A Frequencies -- 1142.5677 1143.5690 1168.6155 Red. masses -- 1.1135 1.4774 2.0565 Frc consts -- 0.8565 1.1383 1.6547 IR Inten -- 1.0394 15.3019 118.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 -0.02 0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 3 6 -0.01 0.00 -0.02 -0.05 0.06 -0.06 -0.01 0.01 0.02 4 6 -0.07 0.00 -0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 5 6 0.06 0.00 0.01 0.01 0.04 0.05 0.01 -0.03 -0.01 6 6 0.01 0.00 0.02 -0.05 -0.06 -0.06 -0.01 -0.01 0.02 7 1 0.01 0.02 -0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 8 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 -0.13 0.30 0.08 9 1 0.05 0.00 -0.09 -0.13 0.07 0.36 0.03 0.02 -0.02 10 1 0.07 0.41 -0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 11 1 -0.07 0.41 0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 12 1 -0.05 0.00 0.08 -0.13 -0.07 0.36 0.03 -0.02 -0.02 13 1 0.02 -0.51 -0.20 -0.11 0.32 0.28 -0.01 0.04 0.03 14 1 -0.01 -0.50 0.19 -0.11 -0.33 0.29 -0.01 -0.04 0.03 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 16 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 17 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 18 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 19 1 -0.01 0.02 -0.02 0.16 0.06 0.02 0.44 0.33 -0.20 20 1 0.00 0.02 0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 21 1 0.00 -0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 22 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 37 38 39 A A A Frequencies -- 1173.5786 1189.6617 1192.2005 Red. masses -- 1.3218 1.0305 1.3216 Frc consts -- 1.0726 0.8593 1.1068 IR Inten -- 55.1038 0.2397 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 -0.03 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 -0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.05 0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.24 0.60 -0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 8 1 0.25 -0.60 -0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 9 1 0.00 -0.04 -0.03 -0.30 0.01 0.49 0.01 0.00 -0.02 10 1 0.00 0.01 -0.02 0.04 0.18 -0.06 0.01 0.01 0.00 11 1 0.00 -0.01 -0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 12 1 0.00 0.04 -0.04 0.30 0.01 -0.49 -0.01 0.00 0.02 13 1 0.03 -0.06 -0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 14 1 0.03 0.06 -0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 15 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 18 1 -0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.38 0.00 19 1 0.10 0.10 -0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 20 1 0.10 -0.10 -0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 21 1 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.38 0.00 22 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3401 1271.7490 1282.0293 Red. masses -- 1.0819 1.1163 1.3922 Frc consts -- 0.9200 1.0637 1.3482 IR Inten -- 8.0566 15.4684 3.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 4 6 0.00 0.04 0.01 -0.02 0.03 0.06 0.00 0.12 -0.01 5 6 0.00 -0.04 0.01 0.02 0.03 -0.06 0.00 -0.12 -0.01 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 7 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.06 0.11 -0.04 8 1 -0.02 0.05 0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 9 1 -0.14 0.00 0.28 -0.02 -0.01 0.04 -0.08 -0.01 0.20 10 1 0.04 0.37 -0.29 -0.24 -0.19 -0.41 -0.19 -0.29 -0.17 11 1 0.04 -0.37 -0.29 0.24 -0.19 0.41 -0.19 0.29 -0.17 12 1 -0.14 0.00 0.28 0.02 0.00 -0.04 -0.08 0.01 0.20 13 1 0.11 -0.32 -0.23 -0.38 -0.18 0.23 0.23 0.25 -0.08 14 1 0.11 0.32 -0.23 0.38 -0.17 -0.23 0.23 -0.25 -0.08 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 0.03 19 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 -0.01 0.00 0.06 0.00 -0.10 0.00 0.38 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7742 1287.6457 1301.6560 Red. masses -- 1.5447 1.1833 1.5572 Frc consts -- 1.5022 1.1559 1.5545 IR Inten -- 5.3301 36.1694 5.4514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 4 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 5 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 6 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 7 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 8 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 9 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 10 1 0.01 -0.09 0.16 -0.19 -0.17 -0.33 0.02 -0.03 0.09 11 1 0.01 0.09 0.16 -0.19 0.17 -0.33 -0.02 -0.03 -0.09 12 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 13 1 -0.08 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 14 1 -0.08 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 15 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 16 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 17 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 18 1 0.57 0.00 -0.04 0.37 0.00 -0.02 0.00 0.61 0.00 19 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 20 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 21 1 0.15 0.00 -0.56 0.10 0.00 -0.36 0.00 0.64 0.00 22 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 23 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0128 1346.7259 1384.8880 Red. masses -- 1.3368 1.8656 4.6648 Frc consts -- 1.3414 1.9935 5.2712 IR Inten -- 0.2946 20.1913 28.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 2 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 3 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 4 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 5 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 6 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 7 1 0.19 0.41 -0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 8 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 9 1 -0.21 0.01 0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 10 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 11 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 12 1 0.21 0.01 -0.33 -0.02 -0.03 -0.02 0.19 0.02 0.08 13 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 14 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 15 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 16 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.10 0.30 0.02 17 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.10 -0.30 0.02 18 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 19 1 -0.04 -0.04 0.02 0.01 0.00 0.01 -0.38 0.11 0.02 20 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 21 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 49 50 51 A A A Frequencies -- 1443.7890 1549.3928 1598.3005 Red. masses -- 3.5459 8.6803 7.9380 Frc consts -- 4.3549 12.2775 11.9475 IR Inten -- 2.2772 20.8013 6.8984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.23 0.07 0.14 0.35 -0.11 0.26 0.19 -0.23 2 6 -0.07 -0.23 0.07 0.14 -0.35 -0.12 -0.26 0.18 0.23 3 6 0.14 -0.01 -0.18 -0.12 0.13 0.16 0.24 -0.15 -0.28 4 6 -0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 0.01 0.05 5 6 -0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 0.01 -0.05 6 6 0.14 0.01 -0.18 -0.12 -0.13 0.16 -0.24 -0.15 0.28 7 1 -0.23 -0.19 0.20 -0.02 0.04 -0.06 -0.06 -0.32 0.00 8 1 -0.23 0.19 0.20 -0.02 -0.04 -0.06 0.06 -0.32 0.00 9 1 -0.27 -0.06 0.35 -0.07 0.09 0.09 -0.03 -0.15 0.10 10 1 -0.01 -0.13 0.15 -0.01 0.10 -0.11 0.02 -0.10 0.16 11 1 -0.01 0.13 0.15 -0.01 -0.10 -0.11 -0.02 -0.10 -0.16 12 1 -0.27 0.06 0.35 -0.07 -0.09 0.09 0.03 -0.15 -0.10 13 1 -0.03 0.08 0.07 0.04 -0.10 -0.09 0.04 -0.05 -0.06 14 1 -0.03 -0.08 0.07 0.04 0.10 -0.09 -0.04 -0.05 0.05 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 -0.01 0.37 -0.01 -0.01 0.01 -0.01 17 6 0.00 0.03 0.00 -0.01 -0.37 -0.02 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 19 1 0.04 0.00 -0.01 -0.16 0.09 0.22 -0.01 -0.01 0.02 20 1 0.04 0.00 -0.01 -0.16 -0.09 0.22 0.00 -0.01 -0.02 21 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0895 2657.0442 2673.2518 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5881 IR Inten -- 0.1870 25.9396 76.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.43 -0.18 -0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 11 1 -0.43 -0.18 0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.31 0.18 -0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 14 1 0.31 0.17 0.36 -0.01 0.00 -0.01 0.31 0.18 0.36 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.05 0.00 0.74 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1691 2732.6958 2733.9542 Red. masses -- 1.0403 1.0532 1.0458 Frc consts -- 4.4589 4.6337 4.6053 IR Inten -- 30.3747 8.9820 43.1882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 5 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.13 -0.01 10 1 0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 11 1 0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 12 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 13 1 0.02 -0.01 0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 14 1 0.02 0.01 0.02 -0.32 -0.15 -0.33 -0.32 -0.15 -0.33 15 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 19 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 20 1 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3233 2741.4558 2747.4870 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7793 IR Inten -- 32.0611 38.8335 176.4912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.01 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 7 1 0.08 -0.07 -0.09 -0.07 0.07 0.09 0.03 -0.03 -0.04 8 1 -0.08 -0.07 0.10 -0.07 -0.06 0.08 -0.04 -0.03 0.05 9 1 -0.10 0.63 -0.05 -0.10 0.63 -0.06 -0.04 0.24 -0.02 10 1 -0.10 0.04 0.03 -0.09 0.03 0.03 -0.02 0.01 0.01 11 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 12 1 0.10 0.61 0.05 -0.11 -0.66 -0.06 0.04 0.23 0.02 13 1 -0.05 0.03 -0.06 0.05 -0.02 0.05 -0.01 0.00 -0.01 14 1 0.06 0.03 0.06 0.05 0.02 0.05 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.03 17 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.16 -0.17 -0.05 0.13 0.14 -0.17 0.43 0.45 20 1 -0.07 -0.17 0.18 -0.05 -0.12 0.13 0.18 0.45 -0.47 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.5991 2759.0983 2770.1236 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8237 4.7988 4.8727 IR Inten -- 80.5005 75.2038 144.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 2 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.10 -0.09 -0.12 -0.38 0.35 0.46 -0.37 0.33 0.44 8 1 0.10 0.09 -0.12 0.38 0.34 -0.45 -0.37 -0.34 0.45 9 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 10 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 11 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 12 1 0.02 0.15 0.01 0.03 0.16 0.01 0.03 0.16 0.01 13 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.18 0.45 0.48 0.00 0.01 0.01 -0.04 0.09 0.10 20 1 -0.17 -0.43 0.46 0.00 0.01 -0.01 -0.04 -0.09 0.10 21 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.890621644.201151764.02105 X 0.99984 0.00000 -0.01796 Y -0.00001 1.00000 -0.00045 Z 0.01796 0.00045 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05268 0.04910 Rotational constants (GHZ): 1.89995 1.09764 1.02308 1 imaginary frequencies ignored. Zero-point vibrational energy 469167.5 (Joules/Mol) 112.13372 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 161.18 239.38 298.72 308.19 (Kelvin) 326.09 371.79 514.75 651.12 745.05 803.05 822.76 1001.85 1108.62 1110.78 1140.18 1193.38 1235.77 1238.43 1342.86 1360.89 1378.17 1407.48 1419.97 1440.25 1450.60 1481.62 1503.73 1515.01 1537.58 1563.05 1595.33 1643.90 1645.34 1681.37 1688.52 1711.66 1715.31 1728.46 1829.76 1844.55 1848.50 1852.63 1872.79 1877.62 1937.64 1992.54 2077.29 2229.23 2299.60 3814.32 3822.89 3846.21 3880.62 3931.73 3933.55 3938.39 3944.34 3953.02 3960.37 3969.72 3985.59 Zero-point correction= 0.178696 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144334 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.564 94.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.401 Vibrational 116.279 31.603 23.805 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.234 Vibration 3 0.624 1.884 2.476 Vibration 4 0.641 1.829 2.065 Vibration 5 0.644 1.819 2.008 Vibration 6 0.650 1.800 1.905 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.408347D-66 -66.388971 -152.866255 Total V=0 0.639030D+16 15.805521 36.393558 Vib (Bot) 0.932260D-80 -80.030463 -184.276951 Vib (Bot) 1 0.226553D+01 0.355169 0.817807 Vib (Bot) 2 0.182751D+01 0.261861 0.602957 Vib (Bot) 3 0.121268D+01 0.083746 0.192833 Vib (Bot) 4 0.957542D+00 -0.018842 -0.043386 Vib (Bot) 5 0.925661D+00 -0.033548 -0.077247 Vib (Bot) 6 0.870279D+00 -0.060342 -0.138941 Vib (Bot) 7 0.752248D+00 -0.123639 -0.284689 Vib (Bot) 8 0.513074D+00 -0.289820 -0.667335 Vib (Bot) 9 0.378146D+00 -0.422340 -0.972474 Vib (Bot) 10 0.312324D+00 -0.505394 -1.163713 Vib (Bot) 11 0.278962D+00 -0.554455 -1.276680 Vib (Bot) 12 0.268644D+00 -0.570823 -1.314368 Vib (V=0) 0.145891D+03 2.164029 4.982862 Vib (V=0) 1 0.282005D+01 0.450256 1.036753 Vib (V=0) 2 0.239468D+01 0.379247 0.873249 Vib (V=0) 3 0.181171D+01 0.258090 0.594273 Vib (V=0) 4 0.158023D+01 0.198719 0.457567 Vib (V=0) 5 0.155207D+01 0.190911 0.439588 Vib (V=0) 6 0.150369D+01 0.177157 0.407919 Vib (V=0) 7 0.140326D+01 0.147138 0.338798 Vib (V=0) 8 0.121641D+01 0.085080 0.195905 Vib (V=0) 9 0.112689D+01 0.051883 0.119464 Vib (V=0) 10 0.108953D+01 0.037240 0.085747 Vib (V=0) 11 0.107256D+01 0.030420 0.070044 Vib (V=0) 12 0.106760D+01 0.028409 0.065413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594173D+06 5.773913 13.294925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004548 0.000028489 -0.000007838 2 6 0.000033922 -0.000003678 0.000013233 3 6 -0.000031783 -0.000032950 -0.000007055 4 6 0.000002678 0.000000132 0.000000499 5 6 0.000021002 0.000012366 -0.000021051 6 6 -0.000028430 -0.000019349 0.000021489 7 1 -0.000004172 -0.000007160 -0.000000526 8 1 -0.000001485 -0.000001181 0.000004069 9 1 -0.000018818 -0.000004859 0.000008769 10 1 0.000007590 0.000003639 -0.000008059 11 1 0.000010897 -0.000002760 -0.000011629 12 1 -0.000005763 0.000002993 -0.000000863 13 1 -0.000003923 0.000000203 -0.000003319 14 1 0.000002590 -0.000000511 0.000004652 15 6 0.000000394 0.000002594 0.000022429 16 6 0.000002543 0.000012284 0.000006156 17 6 0.000016956 0.000010421 -0.000019604 18 1 -0.000003845 0.000000755 -0.000001000 19 1 0.000019501 -0.000001464 0.000002052 20 1 0.000000195 -0.000002241 0.000005018 21 1 -0.000000922 0.000000520 -0.000004632 22 8 -0.000015729 -0.000000087 -0.000008059 23 8 -0.000007946 0.000001844 0.000005269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033922 RMS 0.000012309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050761 RMS 0.000012562 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.30115 0.00130 0.00409 0.00455 0.00680 Eigenvalues --- 0.01149 0.01301 0.01556 0.01985 0.02260 Eigenvalues --- 0.02571 0.02628 0.03046 0.03410 0.03474 Eigenvalues --- 0.03656 0.03896 0.04614 0.05517 0.05674 Eigenvalues --- 0.06201 0.06724 0.06924 0.07192 0.07333 Eigenvalues --- 0.07641 0.08603 0.08830 0.09066 0.09276 Eigenvalues --- 0.09857 0.10258 0.10543 0.12428 0.14858 Eigenvalues --- 0.15458 0.16854 0.18638 0.23660 0.24648 Eigenvalues --- 0.24991 0.25081 0.25172 0.25208 0.25417 Eigenvalues --- 0.26426 0.26529 0.26884 0.27038 0.27402 Eigenvalues --- 0.28059 0.29238 0.31566 0.32702 0.33470 Eigenvalues --- 0.34460 0.37071 0.39807 0.41230 0.51018 Eigenvalues --- 0.53898 0.62000 0.67624 Eigenvectors required to have negative eigenvalues: R15 R20 R4 R1 D32 1 0.55032 -0.26544 -0.23989 0.23289 -0.21911 D7 R2 A27 D38 D35 1 0.18445 -0.17236 -0.17115 -0.15238 -0.14759 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075341 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 0.00003 0.00000 -0.00003 -0.00003 2.65757 R2 2.62778 0.00000 0.00000 0.00019 0.00019 2.62797 R3 2.05107 0.00000 0.00000 -0.00006 -0.00006 2.05101 R4 2.62817 -0.00001 0.00000 -0.00019 -0.00019 2.62797 R5 2.05095 0.00000 0.00000 0.00005 0.00005 2.05101 R6 2.84873 0.00000 0.00000 -0.00010 -0.00010 2.84864 R7 2.05908 0.00000 0.00000 -0.00007 -0.00007 2.05901 R8 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R9 2.09489 0.00000 0.00000 0.00005 0.00005 2.09494 R10 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R11 2.84855 -0.00002 0.00000 0.00008 0.00008 2.84863 R12 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 R13 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R14 2.05891 0.00000 0.00000 0.00010 0.00010 2.05900 R15 4.05625 0.00000 0.00000 -0.00374 -0.00374 4.05251 R16 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R17 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R18 2.74444 0.00001 0.00000 0.00014 0.00014 2.74458 R19 2.74470 0.00000 0.00000 -0.00012 -0.00012 2.74458 R20 2.64716 -0.00001 0.00000 0.00008 0.00008 2.64724 R21 2.02837 -0.00001 0.00000 0.00011 0.00011 2.02848 R22 2.66868 0.00000 0.00000 0.00033 0.00033 2.66901 R23 2.02862 0.00000 0.00000 -0.00014 -0.00014 2.02848 R24 2.66933 -0.00001 0.00000 -0.00031 -0.00031 2.66902 A1 2.05866 -0.00001 0.00000 -0.00017 -0.00017 2.05849 A2 2.09693 0.00000 0.00000 0.00006 0.00006 2.09698 A3 2.11442 0.00001 0.00000 0.00012 0.00012 2.11454 A4 2.05823 0.00002 0.00000 0.00026 0.00026 2.05849 A5 2.09708 -0.00001 0.00000 -0.00010 -0.00010 2.09698 A6 2.11465 -0.00001 0.00000 -0.00011 -0.00011 2.11454 A7 2.09732 -0.00001 0.00000 0.00032 0.00032 2.09765 A8 2.10631 0.00001 0.00000 0.00005 0.00005 2.10636 A9 2.00359 0.00001 0.00000 0.00009 0.00009 2.00368 A10 1.96883 0.00000 0.00000 0.00003 0.00003 1.96886 A11 1.91833 0.00000 0.00000 -0.00014 -0.00014 1.91820 A12 1.88360 0.00000 0.00000 0.00015 0.00015 1.88375 A13 1.93020 0.00001 0.00000 -0.00005 -0.00005 1.93016 A14 1.91226 -0.00001 0.00000 0.00002 0.00002 1.91228 A15 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84595 A16 1.96883 0.00002 0.00000 0.00003 0.00003 1.96886 A17 1.93019 0.00001 0.00000 -0.00004 -0.00004 1.93016 A18 1.91229 -0.00002 0.00000 -0.00001 -0.00001 1.91228 A19 1.91825 -0.00001 0.00000 -0.00005 -0.00005 1.91820 A20 1.88380 0.00000 0.00000 -0.00005 -0.00005 1.88375 A21 1.84583 0.00001 0.00000 0.00012 0.00012 1.84595 A22 2.09781 -0.00001 0.00000 -0.00016 -0.00016 2.09765 A23 2.10660 0.00000 0.00000 -0.00024 -0.00024 2.10636 A24 1.66816 0.00005 0.00000 0.00085 0.00085 1.66901 A25 2.00381 0.00001 0.00000 -0.00012 -0.00012 2.00368 A26 1.69672 -0.00004 0.00000 0.00038 0.00038 1.69710 A27 1.71089 -0.00001 0.00000 0.00001 0.00001 1.71090 A28 2.02276 0.00000 0.00000 0.00007 0.00007 2.02283 A29 1.89793 0.00000 0.00000 -0.00006 -0.00006 1.89787 A30 1.89781 0.00000 0.00000 0.00006 0.00006 1.89787 A31 1.88864 0.00000 0.00000 -0.00009 -0.00009 1.88855 A32 1.88851 0.00000 0.00000 0.00003 0.00003 1.88855 A33 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86179 A34 1.88049 0.00001 0.00000 0.00040 0.00040 1.88089 A35 1.53140 0.00002 0.00000 0.00149 0.00149 1.53289 A36 1.79108 -0.00004 0.00000 0.00017 0.00017 1.79125 A37 2.30172 -0.00001 0.00000 -0.00054 -0.00054 2.30118 A38 1.90622 0.00001 0.00000 -0.00023 -0.00023 1.90598 A39 1.94139 0.00000 0.00000 -0.00043 -0.00043 1.94096 A40 2.30063 0.00000 0.00000 0.00055 0.00055 2.30117 A41 1.90579 0.00000 0.00000 0.00019 0.00019 1.90598 A42 1.94069 0.00000 0.00000 0.00027 0.00027 1.94096 A43 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A44 1.87447 -0.00001 0.00000 0.00005 0.00005 1.87452 D1 -0.00050 -0.00001 0.00000 0.00050 0.00050 0.00000 D2 -2.97013 -0.00002 0.00000 0.00016 0.00016 -2.96998 D3 2.96938 0.00001 0.00000 0.00059 0.00059 2.96997 D4 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D5 -0.61562 0.00002 0.00000 -0.00040 -0.00040 -0.61602 D6 2.95323 0.00002 0.00000 0.00103 0.00103 2.95427 D7 1.15943 0.00000 0.00000 0.00054 0.00054 1.15997 D8 2.69949 0.00001 0.00000 -0.00048 -0.00048 2.69901 D9 -0.01484 0.00000 0.00000 0.00095 0.00095 -0.01389 D10 -1.80865 -0.00001 0.00000 0.00046 0.00046 -1.80819 D11 0.61700 -0.00002 0.00000 -0.00097 -0.00097 0.61603 D12 -2.95457 -0.00001 0.00000 0.00030 0.00030 -2.95427 D13 -2.69837 -0.00001 0.00000 -0.00062 -0.00062 -2.69900 D14 0.01324 0.00000 0.00000 0.00065 0.00065 0.01388 D15 -0.58825 0.00002 0.00000 0.00141 0.00141 -0.58684 D16 -2.75117 0.00001 0.00000 0.00155 0.00155 -2.74962 D17 1.52680 0.00001 0.00000 0.00156 0.00156 1.52836 D18 2.95931 0.00002 0.00000 0.00022 0.00022 2.95953 D19 0.79639 0.00001 0.00000 0.00037 0.00037 0.79676 D20 -1.20882 0.00000 0.00000 0.00038 0.00038 -1.20845 D21 0.00128 -0.00001 0.00000 -0.00127 -0.00127 0.00001 D22 -2.15496 -0.00001 0.00000 -0.00120 -0.00120 -2.15616 D23 2.10024 -0.00001 0.00000 -0.00131 -0.00131 2.09892 D24 2.15764 0.00000 0.00000 -0.00146 -0.00146 2.15618 D25 0.00140 0.00000 0.00000 -0.00139 -0.00139 0.00001 D26 -2.02659 0.00000 0.00000 -0.00151 -0.00151 -2.02809 D27 -2.09740 0.00000 0.00000 -0.00150 -0.00150 -2.09890 D28 2.02954 0.00000 0.00000 -0.00143 -0.00143 2.02811 D29 0.00155 0.00000 0.00000 -0.00154 -0.00154 0.00001 D30 0.58596 -0.00001 0.00000 0.00086 0.00086 0.58682 D31 -2.95902 -0.00001 0.00000 -0.00052 -0.00052 -2.95953 D32 -1.17298 -0.00004 0.00000 -0.00035 -0.00035 -1.17332 D33 2.74881 0.00000 0.00000 0.00079 0.00079 2.74960 D34 -0.79617 0.00000 0.00000 -0.00058 -0.00058 -0.79676 D35 0.98986 -0.00003 0.00000 -0.00041 -0.00041 0.98945 D36 -1.52926 0.00000 0.00000 0.00088 0.00088 -1.52838 D37 1.20895 0.00000 0.00000 -0.00050 -0.00050 1.20845 D38 2.99498 -0.00003 0.00000 -0.00033 -0.00033 2.99466 D39 -1.01733 0.00001 0.00000 0.00045 0.00045 -1.01688 D40 1.31334 0.00001 0.00000 0.00057 0.00057 1.31391 D41 -3.02799 0.00001 0.00000 0.00047 0.00047 -3.02752 D42 1.10236 0.00001 0.00000 0.00054 0.00054 1.10290 D43 -2.85015 0.00001 0.00000 0.00066 0.00066 -2.84949 D44 -0.90830 0.00001 0.00000 0.00056 0.00056 -0.90774 D45 3.13432 0.00000 0.00000 0.00049 0.00049 3.13482 D46 -0.81819 0.00000 0.00000 0.00062 0.00062 -0.81757 D47 1.12366 0.00000 0.00000 0.00052 0.00052 1.12418 D48 1.98667 0.00000 0.00000 0.00013 0.00013 1.98680 D49 -2.08577 0.00000 0.00000 0.00011 0.00011 -2.08566 D50 -0.05732 0.00000 0.00000 0.00010 0.00010 -0.05722 D51 -1.98695 0.00000 0.00000 0.00015 0.00015 -1.98680 D52 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D53 0.05711 0.00000 0.00000 0.00011 0.00011 0.05722 D54 1.80858 0.00002 0.00000 -0.00202 -0.00202 1.80655 D55 -1.93353 0.00003 0.00000 0.00005 0.00005 -1.93347 D56 0.00431 -0.00001 0.00000 -0.00428 -0.00428 0.00002 D57 2.54539 0.00000 0.00000 -0.00221 -0.00221 2.54318 D58 -2.54143 -0.00001 0.00000 -0.00174 -0.00174 -2.54316 D59 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D60 1.95604 -0.00001 0.00000 0.00017 0.00017 1.95621 D61 -0.03589 0.00000 0.00000 -0.00027 -0.00027 -0.03617 D62 -2.71263 0.00000 0.00000 0.00177 0.00177 -2.71086 D63 0.03644 0.00000 0.00000 -0.00027 -0.00027 0.03617 D64 2.70938 0.00001 0.00000 0.00146 0.00146 2.71084 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-1.496493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C9H12O2|PTH115|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.9367503867,0.9246139321,-0.6697075883|C,-2 .0222976185,-0.4656077956,-0.8640617361|C,-1.1646974117,-1.2796742549, -0.131908812|C,-0.7900894531,-0.9090141254,1.2804603375|C,-0.695815845 6,0.6142720157,1.4931970318|C,-1.0006326609,1.3988309388,0.2426860103| H,-2.4693262658,1.601158489,-1.3305393457|H,-2.6212940106,-0.866841356 7,-1.6753147082|H,-1.0676283504,-2.3391033712,-0.3673941361|H,0.162981 0923,-1.4014517102,1.5598951646|H,0.3054624314,0.8928580031,1.87893050 07|H,-0.7721045638,2.4624034827,0.3031744985|H,-1.4180672646,0.9256438 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:24:46 2018.