Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 22-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_exo_optimisationPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41534 0.91054 0. C -0.493 0.37991 -1.45501 C -0.49302 2.98465 -1.4556 C -0.41536 2.45469 -0.00035 H -1.27077 0.52348 0.57996 H 0.49623 0.51593 0.4836 H -1.27083 2.84198 0.57942 H 0.49618 2.84955 0.48309 C -1.71168 1.0111 -2.1031 H -2.48612 0.37369 -2.49859 C -1.71168 2.35314 -2.10342 H -2.48612 2.99036 -2.49921 H -0.51839 4.09143 -1.46732 H -0.51836 -0.72688 -1.46621 C 0.72982 2.46083 -2.2584 H 0.78285 2.91285 -3.26732 C 0.72979 0.90337 -2.25809 H 0.78274 0.45095 -3.26684 O 1.97851 2.84011 -1.64078 O 1.97852 0.5243 -1.64043 C 2.58978 1.6823 -1.04388 H 3.64965 1.68225 -1.33866 H 2.39886 1.68246 0.03915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5441 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5178 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,11) 1.5178 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.342 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,19) 1.4438 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,20) 1.4438 estimate D2E/DX2 ! ! R22 R(19,21) 1.4389 estimate D2E/DX2 ! ! R23 R(20,21) 1.4389 estimate D2E/DX2 ! ! R24 R(21,22) 1.1001 estimate D2E/DX2 ! ! R25 R(21,23) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9975 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5269 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2581 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.538 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9346 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5144 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3714 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6542 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.2851 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1431 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.7295 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4622 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.3712 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6544 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.284 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1428 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7308 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4623 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9971 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5381 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9346 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5272 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.258 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5145 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.1776 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.5806 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2353 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.5808 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.1774 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2353 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7775 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6951 estimate D2E/DX2 ! ! A33 A(3,15,19) 111.782 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1152 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9586 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.2258 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.695 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.7772 estimate D2E/DX2 ! ! A39 A(2,17,20) 111.7831 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1153 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.2257 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.958 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4805 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.4804 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1641 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3467 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5515 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3463 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5519 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5408 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7128 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.632 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.5171 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9678 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.9513 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -178.8022 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.7121 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3687 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -62.4822 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0013 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.075 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9992 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0775 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0012 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9246 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9969 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.9267 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0009 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.6216 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.5122 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7657 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.8996 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 121.7871 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.0791 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.3293 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 173.0583 estimate D2E/DX2 ! ! D27 D(1,2,17,20) 56.9941 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 55.9586 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -71.6538 estimate D2E/DX2 ! ! D30 D(9,2,17,20) 172.2821 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 178.7042 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 51.0918 estimate D2E/DX2 ! ! D33 D(14,2,17,20) -64.9724 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7145 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.9662 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.7135 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.6333 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.9526 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3677 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5163 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 178.803 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 62.4827 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.5116 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.6215 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.8989 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7658 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.079 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -121.7879 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -173.0526 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.3348 estimate D2E/DX2 ! ! D51 D(4,3,15,19) -56.9882 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 71.6595 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -55.9531 estimate D2E/DX2 ! ! D54 D(11,3,15,19) -172.2761 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -51.0864 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -178.699 estimate D2E/DX2 ! ! D57 D(13,3,15,19) 64.9779 estimate D2E/DX2 ! ! D58 D(2,9,11,3) -0.0009 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.0625 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0615 estimate D2E/DX2 ! ! D61 D(10,9,11,12) -0.0001 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0038 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.2927 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.396 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.3007 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0042 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 113.3071 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.3873 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -113.3162 estimate D2E/DX2 ! ! D70 D(19,15,17,20) -0.0049 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 107.7934 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -131.4754 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -11.2122 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -107.7856 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 11.2203 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 131.4833 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 18.4281 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 133.4768 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -100.3474 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -18.4315 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -133.4805 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 100.3438 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415335 0.910543 0.000000 2 6 0 -0.493001 0.379907 -1.455009 3 6 0 -0.493016 2.984650 -1.455602 4 6 0 -0.415364 2.454687 -0.000350 5 1 0 -1.270771 0.523483 0.579959 6 1 0 0.496227 0.515930 0.483602 7 1 0 -1.270826 2.841979 0.579416 8 1 0 0.496176 2.849554 0.483088 9 6 0 -1.711676 1.011101 -2.103102 10 1 0 -2.486119 0.373694 -2.498592 11 6 0 -1.711678 2.353142 -2.103417 12 1 0 -2.486123 2.990360 -2.499208 13 1 0 -0.518393 4.091433 -1.467320 14 1 0 -0.518360 -0.726882 -1.466212 15 6 0 0.729817 2.460833 -2.258398 16 1 0 0.782846 2.912852 -3.267321 17 6 0 0.729795 0.903370 -2.258092 18 1 0 0.782737 0.450951 -3.266842 19 8 0 1.978506 2.840111 -1.640776 20 8 0 1.978522 0.524303 -1.640429 21 6 0 2.589780 1.682295 -1.043877 22 1 0 3.649648 1.682252 -1.338663 23 1 0 2.398858 1.682459 0.039151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550696 0.000000 3 C 2.535100 2.604743 0.000000 4 C 1.544144 2.535108 1.550693 0.000000 5 H 1.103603 2.183262 3.287211 2.190440 0.000000 6 H 1.104779 2.180662 3.291457 2.196358 1.769639 7 H 2.190441 3.287202 2.183264 1.103603 2.318496 8 H 2.196358 3.291481 2.180658 1.104779 2.922686 9 C 2.472580 1.517761 2.408170 2.861107 2.762424 10 H 3.289273 2.249805 3.446357 3.854837 3.313153 11 C 2.861112 2.408166 1.517763 2.472576 3.277584 12 H 3.854847 3.446353 2.249805 3.289267 4.128418 13 H 3.504527 3.711633 1.107136 2.200353 4.181829 14 H 2.200353 1.107136 3.711634 3.504531 2.513235 15 C 2.969029 2.543810 1.553765 2.531849 3.976424 16 H 4.015005 3.365720 2.217049 3.509804 4.972725 17 C 2.531868 1.553765 2.543813 2.969069 3.493009 18 H 3.509823 2.217046 3.365675 4.015019 4.361196 19 O 3.485090 3.492200 2.482660 2.927484 4.566862 20 O 2.927583 2.482671 3.492273 3.485245 3.935483 21 C 3.273530 3.371763 3.371836 3.273596 4.345520 22 H 4.348752 4.344097 4.344143 4.348800 5.406883 23 H 2.918402 3.505995 3.506127 2.918517 3.886113 6 7 8 9 10 6 H 0.000000 7 H 2.922697 0.000000 8 H 2.333624 1.769642 0.000000 9 C 3.436723 3.277555 3.865605 0.000000 10 H 4.219964 4.128378 4.890233 1.078175 0.000000 11 C 3.865600 2.762409 3.436721 1.342041 2.161975 12 H 4.890232 3.313139 4.219955 2.161975 2.616666 13 H 4.197591 2.513249 2.525016 3.364014 4.330941 14 H 2.525023 4.181814 4.197612 2.202321 2.479748 15 C 3.369833 3.492998 2.778747 2.843717 3.841365 16 H 4.460584 4.361190 3.761882 3.345849 4.210036 17 C 2.778768 3.976448 3.369908 2.448757 3.268103 18 H 3.761933 4.972709 4.460649 2.808942 3.358809 19 O 3.480223 3.935405 2.590017 4.144450 5.172228 20 O 2.590131 4.567012 3.480441 3.750813 4.548862 21 C 2.841930 4.345598 2.842058 4.480511 5.439980 22 H 3.824267 5.406945 3.824364 5.456978 6.380078 23 H 2.275595 3.886252 2.275827 4.683637 5.658269 11 12 13 14 15 11 C 0.000000 12 H 1.078175 0.000000 13 H 2.202318 2.479741 0.000000 14 H 3.364013 4.330942 4.818315 0.000000 15 C 2.448778 3.268128 2.200611 3.513834 0.000000 16 H 2.809021 3.358893 2.514414 4.264363 1.106824 17 C 2.843687 3.841327 3.513835 2.200610 1.557463 18 H 3.345743 4.209906 4.264309 2.514441 2.249308 19 O 3.750818 4.548889 2.798285 4.357551 1.443791 20 O 4.144465 5.172233 4.357633 2.798256 2.385644 21 C 4.480536 5.440020 3.955248 3.955128 2.353857 22 H 5.456992 6.380102 4.815939 4.815858 3.158720 23 H 4.683687 5.658349 4.072219 4.072002 2.944537 16 17 18 19 20 16 H 0.000000 17 C 2.249306 0.000000 18 H 2.461901 1.106825 0.000000 19 O 2.020035 2.385650 3.127625 0.000000 20 O 3.127553 1.443786 2.020025 2.315808 0.000000 21 C 3.118170 2.353845 3.118202 1.438917 1.438908 22 H 3.667786 3.158726 3.667854 2.055389 2.055376 23 H 3.880479 2.944499 3.880470 2.083029 2.083026 21 22 23 21 C 0.000000 22 H 1.100100 0.000000 23 H 1.099728 1.860873 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 0.693928 0.771942 1.424411 2 6 0 0.793102 1.302381 -0.029362 3 6 0 0.793182 -1.302362 -0.029598 4 6 0 0.693995 -0.772202 1.424273 5 1 0 1.540681 1.159102 2.016911 6 1 0 -0.224699 1.166600 1.894419 7 1 0 1.540794 -1.159394 2.016686 8 1 0 -0.224589 -1.167024 1.894225 9 6 0 2.021246 0.671127 -0.659266 10 1 0 2.801442 1.308498 -1.043342 11 6 0 2.021282 -0.670914 -0.659397 12 1 0 2.801512 -1.308168 -1.043599 13 1 0 0.818754 -2.409146 -0.040787 14 1 0 0.818600 2.409169 -0.040340 15 6 0 -0.417650 -0.778684 -0.850471 16 1 0 -0.455736 -1.230842 -1.860006 17 6 0 -0.417667 0.778779 -0.850378 18 1 0 -0.455687 1.231059 -1.859863 19 8 0 -1.675333 -1.157907 -0.251340 20 8 0 -1.675404 1.157901 -0.251311 21 6 0 -2.295397 -0.000024 0.336291 22 1 0 -3.350787 -0.000046 0.025855 23 1 0 -2.120520 -0.000035 1.422025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947731 1.1846591 1.0819640 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 389.1597163780 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=911121. 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) = -0.113670891937 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64958 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55611 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43643 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256638 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859142 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 C 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 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859138 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172514 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 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 0.860112 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860111 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897355 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862260 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862256 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 6.486883 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486876 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867733 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888474 Mulliken charges: 1 1 C -0.256639 2 C -0.122135 3 C -0.122133 4 C -0.256638 5 H 0.133864 6 H 0.140858 7 H 0.133864 8 H 0.140862 9 C -0.172514 10 H 0.146547 11 C -0.172514 12 H 0.146547 13 H 0.139888 14 H 0.139889 15 C 0.102645 16 H 0.137740 17 C 0.102643 18 H 0.137744 19 O -0.486883 20 O -0.486876 21 C 0.229447 22 H 0.132267 23 H 0.111526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018083 2 C 0.017754 3 C 0.017755 4 C 0.018088 9 C -0.025967 11 C -0.025967 15 C 0.240385 17 C 0.240387 19 O -0.486883 20 O -0.486876 21 C 0.473240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5998 Y= 0.0001 Z= 0.4168 Tot= 1.6532 N-N= 3.891597163780D+02 E-N=-7.018763544734D+02 KE=-3.769769705317D+01 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 -0.000005203 -0.000003805 -0.000000259 2 6 0.000006865 0.000000112 -0.000001577 3 6 0.000006908 -0.000000376 -0.000002429 4 6 -0.000005037 0.000002852 0.000001015 5 1 0.000000765 0.000000295 -0.000000008 6 1 0.000005821 -0.000000227 0.000001680 7 1 0.000000963 -0.000000297 -0.000000109 8 1 0.000005858 0.000000075 0.000001695 9 6 0.000000904 -0.000000325 0.000009207 10 1 0.000002035 0.000001164 0.000002370 11 6 0.000001478 0.000000916 0.000009643 12 1 0.000002048 -0.000001162 0.000002447 13 1 0.000000067 -0.000000306 0.000000054 14 1 -0.000000052 0.000000468 -0.000000033 15 6 0.000029311 0.000007906 -0.000013248 16 1 -0.000003584 -0.000003722 -0.000000048 17 6 0.000029220 -0.000007635 -0.000013704 18 1 -0.000003534 0.000003779 0.000000206 19 8 0.000132772 -0.000212351 0.000147887 20 8 0.000131427 0.000209090 0.000148133 21 6 -0.000006608 0.000002724 -0.000017934 22 1 -0.000366453 0.000000423 0.000086770 23 1 0.000034029 0.000000398 -0.000361759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366453 RMS 0.000080258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376302 RMS 0.000054243 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03628 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07169 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23750 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32938 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36231 Eigenvalues --- 0.39145 0.39321 0.50943 RFO step: Lambda=-1.44757042D-06 EMin= 3.62553802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049432 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R2 2.91801 -0.00001 0.00000 0.00002 0.00002 2.91803 R3 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R4 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R5 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86812 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R8 2.93039 0.00000 0.00000 0.00002 0.00002 2.93040 R9 2.86816 0.00000 0.00000 -0.00003 -0.00003 2.86812 R10 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R11 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R12 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R13 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R14 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R15 2.53609 0.00001 0.00000 -0.00001 -0.00001 2.53608 R16 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R17 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09159 R18 2.94318 -0.00004 0.00000 0.00002 0.00002 2.94320 R19 2.72837 -0.00004 0.00000 -0.00008 -0.00008 2.72829 R20 2.09160 0.00000 0.00000 -0.00001 -0.00001 2.09159 R21 2.72836 -0.00004 0.00000 -0.00008 -0.00008 2.72828 R22 2.71916 -0.00027 0.00000 -0.00077 -0.00077 2.71839 R23 2.71914 -0.00027 0.00000 -0.00076 -0.00076 2.71839 R24 2.07889 -0.00038 0.00000 -0.00112 -0.00112 2.07777 R25 2.07818 -0.00036 0.00000 -0.00107 -0.00107 2.07711 A1 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A2 1.91161 0.00000 0.00000 0.00002 0.00002 1.91162 A3 1.90691 0.00000 0.00000 -0.00001 -0.00001 1.90691 A4 1.92925 0.00000 0.00000 0.00001 0.00001 1.92927 A5 1.93617 0.00000 0.00000 -0.00002 -0.00002 1.93615 A6 1.85903 0.00000 0.00000 0.00001 0.00001 1.85904 A7 1.87398 0.00000 0.00000 -0.00003 -0.00003 1.87395 A8 1.93128 -0.00001 0.00000 -0.00001 -0.00001 1.93127 A9 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90732 A10 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A11 1.84533 0.00000 0.00000 0.00010 0.00010 1.84543 A12 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A13 1.87398 0.00000 0.00000 -0.00003 -0.00003 1.87395 A14 1.93128 -0.00001 0.00000 0.00000 0.00000 1.93128 A15 1.90737 0.00000 0.00000 -0.00006 -0.00006 1.90731 A16 1.97471 0.00001 0.00000 0.00001 0.00001 1.97472 A17 1.84535 0.00000 0.00000 0.00009 0.00009 1.84544 A18 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A19 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A20 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A21 1.93617 0.00000 0.00000 -0.00002 -0.00002 1.93615 A22 1.91161 0.00000 0.00000 0.00001 0.00001 1.91162 A23 1.90691 0.00000 0.00000 -0.00001 -0.00001 1.90691 A24 1.85903 0.00000 0.00000 0.00001 0.00001 1.85904 A25 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A26 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A27 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A28 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A29 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.95088 0.00000 0.00000 0.00013 0.00013 1.95102 A32 1.91454 0.00001 0.00000 0.00000 0.00000 1.91454 A33 1.95096 0.00000 0.00000 -0.00027 -0.00027 1.95070 A34 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A35 1.81442 0.00002 0.00000 0.00016 0.00016 1.81458 A36 1.83654 -0.00003 0.00000 -0.00011 -0.00011 1.83643 A37 1.91454 0.00001 0.00000 0.00000 0.00000 1.91454 A38 1.95088 0.00000 0.00000 0.00013 0.00013 1.95101 A39 1.95098 0.00000 0.00000 -0.00026 -0.00026 1.95072 A40 1.99169 0.00000 0.00000 0.00007 0.00007 1.99175 A41 1.83654 -0.00003 0.00000 -0.00011 -0.00011 1.83642 A42 1.81441 0.00002 0.00000 0.00016 0.00016 1.81457 A43 1.91079 -0.00004 0.00000 -0.00018 -0.00018 1.91062 A44 1.91079 -0.00004 0.00000 -0.00018 -0.00018 1.91062 A45 1.87037 0.00014 0.00000 0.00038 0.00038 1.87074 A46 1.87355 -0.00004 0.00000 -0.00011 -0.00011 1.87344 A47 1.91203 -0.00004 0.00000 -0.00015 -0.00015 1.91189 A48 1.87355 -0.00004 0.00000 -0.00011 -0.00011 1.87344 A49 1.91204 -0.00003 0.00000 -0.00014 -0.00014 1.91190 A50 2.01657 0.00002 0.00000 0.00015 0.00015 2.01672 D1 -0.95492 0.00000 0.00000 -0.00003 -0.00003 -0.95495 D2 -3.11772 -0.00001 0.00000 -0.00002 -0.00002 -3.11773 D3 1.03877 -0.00001 0.00000 0.00003 0.00003 1.03880 D4 1.16881 0.00000 0.00000 -0.00001 -0.00001 1.16880 D5 -0.99399 0.00000 0.00000 0.00001 0.00001 -0.99398 D6 -3.12069 0.00000 0.00000 0.00005 0.00005 -3.12063 D7 -3.08421 0.00000 0.00000 0.00000 0.00000 -3.08420 D8 1.03618 0.00000 0.00000 0.00002 0.00002 1.03620 D9 -1.09052 0.00000 0.00000 0.00007 0.00007 -1.09045 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 2.11316 0.00000 0.00000 0.00005 0.00005 2.11321 D12 -2.11183 0.00000 0.00000 0.00005 0.00005 -2.11178 D13 -2.11320 0.00000 0.00000 0.00001 0.00001 -2.11320 D14 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D15 2.05817 0.00000 0.00000 0.00003 0.00003 2.05820 D16 2.11179 0.00000 0.00000 0.00000 0.00000 2.11179 D17 -2.05821 0.00000 0.00000 0.00002 0.00002 -2.05819 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D19 -2.12270 0.00000 0.00000 0.00006 0.00006 -2.12264 D20 1.00378 0.00000 0.00000 0.00002 0.00002 1.00379 D21 0.01336 0.00000 0.00000 0.00004 0.00004 0.01340 D22 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D23 2.12559 0.00000 0.00000 0.00011 0.00011 2.12569 D24 -1.03112 0.00000 0.00000 0.00006 0.00006 -1.03106 D25 -1.03549 0.00000 0.00000 -0.00008 -0.00008 -1.03558 D26 3.02044 0.00000 0.00000 -0.00027 -0.00027 3.02017 D27 0.99474 -0.00003 0.00000 -0.00038 -0.00038 0.99435 D28 0.97666 0.00000 0.00000 -0.00010 -0.00010 0.97656 D29 -1.25059 -0.00001 0.00000 -0.00028 -0.00028 -1.25088 D30 3.00689 -0.00003 0.00000 -0.00040 -0.00040 3.00649 D31 3.11898 0.00001 0.00000 -0.00003 -0.00003 3.11894 D32 0.89172 0.00000 0.00000 -0.00022 -0.00022 0.89150 D33 -1.13398 -0.00002 0.00000 -0.00033 -0.00033 -1.13432 D34 0.95495 0.00000 0.00000 0.00000 0.00000 0.95495 D35 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D36 3.08423 0.00000 0.00000 -0.00004 -0.00004 3.08420 D37 3.11774 0.00001 0.00000 -0.00002 -0.00002 3.11772 D38 0.99401 0.00000 0.00000 -0.00004 -0.00004 0.99397 D39 -1.03616 0.00000 0.00000 -0.00005 -0.00005 -1.03622 D40 -1.03876 0.00001 0.00000 -0.00006 -0.00006 -1.03882 D41 3.12070 0.00000 0.00000 -0.00008 -0.00008 3.12062 D42 1.09053 0.00000 0.00000 -0.00009 -0.00009 1.09043 D43 -1.00377 0.00000 0.00000 -0.00003 -0.00003 -1.00380 D44 2.12270 0.00000 0.00000 -0.00006 -0.00006 2.12264 D45 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D46 -0.01337 0.00000 0.00000 -0.00003 -0.00003 -0.01340 D47 1.03112 0.00000 0.00000 -0.00007 -0.00007 1.03105 D48 -2.12560 0.00000 0.00000 -0.00009 -0.00009 -2.12569 D49 -3.02034 0.00000 0.00000 0.00019 0.00019 -3.02014 D50 1.03559 0.00000 0.00000 0.00001 0.00001 1.03560 D51 -0.99463 0.00003 0.00000 0.00031 0.00031 -0.99432 D52 1.25069 0.00001 0.00000 0.00021 0.00021 1.25091 D53 -0.97657 0.00000 0.00000 0.00003 0.00003 -0.97654 D54 -3.00679 0.00003 0.00000 0.00033 0.00033 -3.00646 D55 -0.89163 0.00000 0.00000 0.00015 0.00015 -0.89148 D56 -3.11889 -0.00001 0.00000 -0.00003 -0.00003 -3.11892 D57 1.13408 0.00002 0.00000 0.00027 0.00027 1.13435 D58 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D59 -3.12523 0.00000 0.00000 0.00004 0.00004 -3.12519 D60 3.12521 0.00000 0.00000 -0.00003 -0.00003 3.12519 D61 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D63 2.20422 0.00001 0.00000 0.00027 0.00027 2.20450 D64 -2.10131 0.00002 0.00000 0.00043 0.00043 -2.10087 D65 -2.20436 -0.00001 0.00000 -0.00017 -0.00017 -2.20454 D66 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D67 1.97758 0.00001 0.00000 0.00021 0.00021 1.97779 D68 2.10116 -0.00002 0.00000 -0.00033 -0.00033 2.10082 D69 -1.97774 -0.00001 0.00000 -0.00011 -0.00011 -1.97785 D70 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00004 D71 1.88135 0.00000 0.00000 -0.00054 -0.00054 1.88080 D72 -2.29468 0.00001 0.00000 -0.00043 -0.00043 -2.29510 D73 -0.19569 0.00001 0.00000 -0.00033 -0.00033 -0.19602 D74 -1.88121 0.00000 0.00000 0.00046 0.00046 -1.88075 D75 0.19583 -0.00001 0.00000 0.00025 0.00025 0.19608 D76 2.29482 -0.00001 0.00000 0.00035 0.00035 2.29516 D77 0.32163 0.00002 0.00000 0.00060 0.00060 0.32223 D78 2.32961 0.00002 0.00000 0.00061 0.00061 2.33022 D79 -1.75139 0.00000 0.00000 0.00063 0.00063 -1.75077 D80 -0.32169 -0.00002 0.00000 -0.00057 -0.00057 -0.32226 D81 -2.32967 -0.00002 0.00000 -0.00057 -0.00057 -2.33025 D82 1.75133 0.00000 0.00000 -0.00060 -0.00060 1.75073 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003523 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-7.237927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414919 0.910516 -0.000142 2 6 0 -0.492848 0.379901 -1.455148 3 6 0 -0.492841 2.984643 -1.455728 4 6 0 -0.414908 2.454673 -0.000484 5 1 0 -1.270245 0.523462 0.579980 6 1 0 0.496747 0.515898 0.483281 7 1 0 -1.270227 2.841994 0.579471 8 1 0 0.496766 2.849494 0.482758 9 6 0 -1.711644 1.011114 -2.102960 10 1 0 -2.486190 0.373718 -2.498253 11 6 0 -1.711641 2.353150 -2.103254 12 1 0 -2.486182 2.990376 -2.498832 13 1 0 -0.518211 4.091426 -1.467432 14 1 0 -0.518222 -0.726887 -1.466356 15 6 0 0.729888 2.460828 -2.258672 16 1 0 0.783008 2.912892 -3.267567 17 6 0 0.729877 0.903353 -2.258336 18 1 0 0.782963 0.450851 -3.267037 19 8 0 1.978417 2.839960 -1.640741 20 8 0 1.978424 0.524478 -1.640288 21 6 0 2.588849 1.682336 -1.043587 22 1 0 3.648383 1.682279 -1.337364 23 1 0 2.396993 1.682556 0.038698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550699 0.000000 3 C 2.535114 2.604742 0.000000 4 C 1.544156 2.535113 1.550702 0.000000 5 H 1.103601 2.183278 3.287229 2.190460 0.000000 6 H 1.104787 2.180666 3.291465 2.196359 1.769653 7 H 2.190458 3.287232 2.183280 1.103601 2.318531 8 H 2.196359 3.291459 2.180668 1.104788 2.922705 9 C 2.472542 1.517746 2.408155 2.861082 2.762391 10 H 3.289207 2.249782 3.446336 3.854793 3.313075 11 C 2.861077 2.408155 1.517745 2.472542 3.277550 12 H 3.854789 3.446337 2.249780 3.289209 4.128347 13 H 3.504539 3.711632 1.107135 2.200357 4.181844 14 H 2.200351 1.107135 3.711632 3.504536 2.513246 15 C 2.969007 2.543814 1.553759 2.531799 3.976413 16 H 4.015047 3.365815 2.217138 3.509815 4.972810 17 C 2.531808 1.553760 2.543813 2.969010 3.492971 18 H 3.509818 2.217131 3.365802 4.015043 4.361247 19 O 3.484591 3.491917 2.482394 2.926926 4.566352 20 O 2.926977 2.482412 3.491937 3.484631 3.934901 21 C 3.272171 3.370842 3.370857 3.272175 4.344142 22 H 4.346746 4.342794 4.342798 4.346744 5.404810 23 H 2.916231 3.504236 3.504266 2.916246 3.883957 6 7 8 9 10 6 H 0.000000 7 H 2.922699 0.000000 8 H 2.333596 1.769654 0.000000 9 C 3.436695 3.277561 3.865573 0.000000 10 H 4.219914 4.128358 4.890186 1.078171 0.000000 11 C 3.865571 2.762396 3.436696 1.342036 2.161967 12 H 4.890185 3.313082 4.219918 2.161967 2.616658 13 H 4.197597 2.513249 2.525038 3.364000 4.330922 14 H 2.525027 4.181845 4.197588 2.202310 2.479726 15 C 3.369779 3.492965 2.778641 2.843764 3.841430 16 H 4.460537 4.361250 3.761767 3.346095 4.210333 17 C 2.778657 3.976417 3.369777 2.448832 3.268205 18 H 3.761787 4.972804 4.460534 2.809276 3.359217 19 O 3.479667 3.934849 2.589329 4.144258 5.172079 20 O 2.589400 4.566393 3.479703 3.750664 4.548804 21 C 2.840562 4.344145 2.840563 4.479626 5.439168 22 H 3.822042 5.404806 3.822031 5.455867 6.379105 23 H 2.273693 3.883972 2.273719 4.681713 5.656382 11 12 13 14 15 11 C 0.000000 12 H 1.078171 0.000000 13 H 2.202305 2.479718 0.000000 14 H 3.364003 4.330926 4.818313 0.000000 15 C 2.448839 3.268211 2.200605 3.513839 0.000000 16 H 2.809307 3.359250 2.514478 4.264452 1.106821 17 C 2.843760 3.841424 3.513838 2.200606 1.557474 18 H 3.346069 4.210301 4.264437 2.514478 2.249361 19 O 3.750658 4.548801 2.798099 4.357294 1.443747 20 O 4.144268 5.172085 4.357314 2.798108 2.385517 21 C 4.479631 5.439177 3.954388 3.954361 2.353341 22 H 5.455870 6.379108 4.814708 4.814698 3.157936 23 H 4.681723 5.656399 4.070566 4.070513 2.943273 16 17 18 19 20 16 H 0.000000 17 C 2.249359 0.000000 18 H 2.462041 1.106822 0.000000 19 O 2.020120 2.385523 3.127586 0.000000 20 O 3.127551 1.443745 2.020114 2.315482 0.000000 21 C 3.117918 2.353339 3.117933 1.438510 1.438508 22 H 3.667488 3.157941 3.667518 2.054519 2.054514 23 H 3.879441 2.943263 3.879443 2.082140 2.082148 21 22 23 21 C 0.000000 22 H 1.099508 0.000000 23 H 1.099159 1.859980 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 0.693398 0.772040 1.424302 2 6 0 0.792990 1.302373 -0.029485 3 6 0 0.793004 -1.302369 -0.029559 4 6 0 0.693400 -0.772116 1.424259 5 1 0 1.539986 1.159213 2.017025 6 1 0 -0.225370 1.166745 1.894015 7 1 0 1.539987 -1.159318 2.016966 8 1 0 -0.225370 -1.166851 1.893944 9 6 0 2.021303 0.671044 -0.658948 10 1 0 2.801648 1.308370 -1.042784 11 6 0 2.021311 -0.670992 -0.658982 12 1 0 2.801661 -1.308289 -1.042854 13 1 0 0.818551 -2.409154 -0.040669 14 1 0 0.818522 2.409159 -0.040529 15 6 0 -0.417631 -0.778719 -0.850729 16 1 0 -0.455715 -1.230979 -1.860216 17 6 0 -0.417633 0.778755 -0.850696 18 1 0 -0.455690 1.231062 -1.860164 19 8 0 -1.675225 -1.157741 -0.251391 20 8 0 -1.675250 1.157741 -0.251389 21 6 0 -2.294490 -0.000005 0.336379 22 1 0 -3.349531 -0.000014 0.026852 23 1 0 -2.118777 -0.000014 1.421402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949094 1.1849615 1.0822291 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 389.1835257098 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000051 0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671569911 A.U. after 8 cycles NFock= 7 Conv=0.71D-08 -V/T= 0.9970 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 -0.000010712 0.000000918 0.000006223 2 6 -0.000009557 -0.000001749 -0.000004454 3 6 -0.000010139 0.000001677 -0.000003236 4 6 -0.000011409 -0.000000474 0.000005995 5 1 0.000001153 0.000001101 -0.000001192 6 1 -0.000000190 -0.000003035 0.000004460 7 1 0.000001226 -0.000000894 -0.000001262 8 1 -0.000000509 0.000003033 0.000004177 9 6 -0.000001510 -0.000005288 0.000004402 10 1 -0.000000356 -0.000000103 -0.000000242 11 6 -0.000001048 0.000004941 0.000002843 12 1 -0.000000571 -0.000000011 -0.000000064 13 1 0.000000261 0.000000510 -0.000000557 14 1 -0.000000022 -0.000000517 -0.000001103 15 6 -0.000037722 0.000029980 -0.000034073 16 1 -0.000002720 -0.000004870 0.000008532 17 6 -0.000038019 -0.000029520 -0.000035291 18 1 -0.000002441 0.000005167 0.000008487 19 8 0.000018325 0.000034480 -0.000014267 20 8 0.000017690 -0.000035968 -0.000012460 21 6 0.000100893 0.000001199 0.000061923 22 1 -0.000030325 -0.000000033 0.000026858 23 1 0.000017702 -0.000000545 -0.000025698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100893 RMS 0.000020171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063057 RMS 0.000012423 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.78D-07 DEPred=-7.24D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 2.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01261 0.01617 Eigenvalues --- 0.01886 0.01903 0.02749 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04380 0.04909 0.04964 Eigenvalues --- 0.05169 0.05228 0.05522 0.06857 0.07162 Eigenvalues --- 0.07701 0.07771 0.07850 0.07851 0.08374 Eigenvalues --- 0.08471 0.08758 0.09520 0.10114 0.10365 Eigenvalues --- 0.11510 0.11977 0.12049 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20947 0.23770 0.24148 Eigenvalues --- 0.25359 0.25787 0.27030 0.27693 0.27807 Eigenvalues --- 0.29514 0.29998 0.32905 0.32905 0.32939 Eigenvalues --- 0.32971 0.33159 0.33161 0.33287 0.33288 Eigenvalues --- 0.33697 0.36129 0.36216 0.36216 0.36732 Eigenvalues --- 0.39320 0.45262 0.50937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.23341709D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94016 0.05984 Iteration 1 RMS(Cart)= 0.00017410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R2 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R3 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R4 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R5 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R8 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R9 2.86812 0.00000 0.00000 0.00000 0.00000 2.86812 R10 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R11 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R12 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R13 2.08775 0.00000 0.00000 0.00001 0.00001 2.08776 R14 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R15 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R16 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R17 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R18 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R19 2.72829 0.00006 0.00000 0.00014 0.00014 2.72843 R20 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R21 2.72828 0.00006 0.00000 0.00014 0.00014 2.72843 R22 2.71839 0.00006 0.00005 0.00006 0.00010 2.71849 R23 2.71839 0.00006 0.00005 0.00006 0.00010 2.71849 R24 2.07777 -0.00004 0.00007 -0.00023 -0.00016 2.07761 R25 2.07711 -0.00003 0.00006 -0.00020 -0.00014 2.07697 A1 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A2 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A3 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A4 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92924 A5 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A6 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A7 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A8 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A9 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A10 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A11 1.84543 0.00000 -0.00001 0.00000 -0.00001 1.84542 A12 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A13 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A14 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A15 1.90731 0.00001 0.00000 0.00010 0.00011 1.90741 A16 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A17 1.84544 0.00000 -0.00001 -0.00001 -0.00002 1.84542 A18 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A19 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A20 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A21 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A22 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A23 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A24 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A25 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A26 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A27 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A28 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A29 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.95102 0.00000 -0.00001 -0.00004 -0.00004 1.95097 A32 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A33 1.95070 0.00002 0.00002 0.00013 0.00014 1.95084 A34 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A35 1.81458 0.00000 -0.00001 0.00000 -0.00001 1.81457 A36 1.83643 -0.00001 0.00001 -0.00003 -0.00003 1.83640 A37 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A38 1.95101 0.00000 -0.00001 -0.00003 -0.00004 1.95097 A39 1.95072 0.00002 0.00002 0.00012 0.00013 1.95085 A40 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A41 1.83642 -0.00001 0.00001 -0.00003 -0.00002 1.83640 A42 1.81457 0.00000 -0.00001 0.00000 -0.00001 1.81457 A43 1.91062 0.00002 0.00001 0.00007 0.00008 1.91070 A44 1.91062 0.00002 0.00001 0.00007 0.00008 1.91070 A45 1.87074 -0.00004 -0.00002 -0.00007 -0.00009 1.87065 A46 1.87344 0.00002 0.00001 0.00008 0.00008 1.87353 A47 1.91189 0.00001 0.00001 0.00001 0.00002 1.91191 A48 1.87344 0.00002 0.00001 0.00008 0.00008 1.87352 A49 1.91190 0.00001 0.00001 0.00001 0.00002 1.91192 A50 2.01672 -0.00002 -0.00001 -0.00010 -0.00011 2.01660 D1 -0.95495 0.00000 0.00000 -0.00004 -0.00004 -0.95499 D2 -3.11773 0.00000 0.00000 0.00002 0.00002 -3.11771 D3 1.03880 0.00000 0.00000 -0.00003 -0.00004 1.03876 D4 1.16880 0.00000 0.00000 -0.00009 -0.00008 1.16871 D5 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D6 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12071 D7 -3.08420 0.00000 0.00000 -0.00010 -0.00010 -3.08430 D8 1.03620 0.00000 0.00000 -0.00004 -0.00004 1.03616 D9 -1.09045 0.00000 0.00000 -0.00009 -0.00010 -1.09055 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D11 2.11321 0.00000 0.00000 -0.00004 -0.00005 2.11316 D12 -2.11178 0.00000 0.00000 -0.00006 -0.00007 -2.11185 D13 -2.11320 0.00000 0.00000 0.00004 0.00004 -2.11316 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05818 D16 2.11179 0.00000 0.00000 0.00006 0.00006 2.11185 D17 -2.05819 0.00000 0.00000 0.00002 0.00001 -2.05817 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12264 0.00000 0.00000 0.00005 0.00005 -2.12258 D20 1.00379 0.00000 0.00000 0.00006 0.00006 1.00385 D21 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D22 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D23 2.12569 -0.00001 -0.00001 -0.00002 -0.00003 2.12566 D24 -1.03106 -0.00001 0.00000 -0.00002 -0.00002 -1.03109 D25 -1.03558 0.00000 0.00001 0.00004 0.00005 -1.03553 D26 3.02017 0.00001 0.00002 0.00012 0.00014 3.02031 D27 0.99435 0.00000 0.00002 0.00006 0.00009 0.99444 D28 0.97656 0.00000 0.00001 0.00001 0.00001 0.97657 D29 -1.25088 0.00000 0.00002 0.00008 0.00010 -1.25078 D30 3.00649 0.00000 0.00002 0.00003 0.00005 3.00654 D31 3.11894 0.00000 0.00000 -0.00002 -0.00001 3.11893 D32 0.89150 0.00000 0.00001 0.00006 0.00007 0.89158 D33 -1.13432 0.00000 0.00002 0.00000 0.00002 -1.13429 D34 0.95495 0.00000 0.00000 0.00005 0.00005 0.95499 D35 -1.16880 0.00000 0.00000 0.00009 0.00009 -1.16871 D36 3.08420 0.00000 0.00000 0.00010 0.00011 3.08430 D37 3.11772 0.00000 0.00000 -0.00001 -0.00001 3.11771 D38 0.99397 0.00000 0.00000 0.00003 0.00003 0.99400 D39 -1.03622 0.00000 0.00000 0.00005 0.00005 -1.03617 D40 -1.03882 0.00000 0.00000 0.00005 0.00005 -1.03877 D41 3.12062 0.00000 0.00000 0.00008 0.00009 3.12071 D42 1.09043 0.00000 0.00001 0.00010 0.00011 1.09054 D43 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D44 2.12264 -0.00001 0.00000 -0.00006 -0.00006 2.12258 D45 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13983 D46 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D47 1.03105 0.00001 0.00000 0.00003 0.00004 1.03109 D48 -2.12569 0.00000 0.00001 0.00002 0.00003 -2.12567 D49 -3.02014 -0.00001 -0.00001 -0.00014 -0.00015 -3.02029 D50 1.03560 0.00000 0.00000 -0.00006 -0.00006 1.03554 D51 -0.99432 0.00000 -0.00002 -0.00008 -0.00010 -0.99442 D52 1.25091 0.00000 -0.00001 -0.00010 -0.00011 1.25079 D53 -0.97654 0.00000 0.00000 -0.00002 -0.00002 -0.97656 D54 -3.00646 0.00000 -0.00002 -0.00004 -0.00006 -3.00652 D55 -0.89148 0.00000 -0.00001 -0.00008 -0.00009 -0.89156 D56 -3.11892 0.00000 0.00000 0.00000 0.00001 -3.11891 D57 1.13435 0.00000 -0.00002 -0.00002 -0.00004 1.13431 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 -3.12519 0.00000 0.00000 0.00001 0.00000 -3.12518 D60 3.12519 0.00000 0.00000 -0.00001 0.00000 3.12518 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D63 2.20450 -0.00001 -0.00002 -0.00007 -0.00009 2.20441 D64 -2.10087 -0.00001 -0.00003 -0.00010 -0.00013 -2.10100 D65 -2.20454 0.00001 0.00001 0.00009 0.00010 -2.20443 D66 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D67 1.97779 -0.00001 -0.00001 -0.00002 -0.00003 1.97776 D68 2.10082 0.00001 0.00002 0.00013 0.00015 2.10097 D69 -1.97785 0.00001 0.00001 0.00005 0.00005 -1.97780 D70 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D71 1.88080 0.00000 0.00003 0.00002 0.00005 1.88086 D72 -2.29510 0.00000 0.00003 0.00004 0.00007 -2.29504 D73 -0.19602 0.00000 0.00002 -0.00001 0.00001 -0.19600 D74 -1.88075 0.00000 -0.00003 -0.00005 -0.00007 -1.88082 D75 0.19608 0.00000 -0.00001 -0.00002 -0.00004 0.19604 D76 2.29516 0.00000 -0.00002 -0.00007 -0.00009 2.29507 D77 0.32223 -0.00001 -0.00004 -0.00002 -0.00006 0.32217 D78 2.33022 0.00000 -0.00004 0.00007 0.00003 2.33025 D79 -1.75077 0.00000 -0.00004 0.00000 -0.00004 -1.75080 D80 -0.32226 0.00001 0.00003 0.00004 0.00007 -0.32219 D81 -2.33025 0.00000 0.00003 -0.00006 -0.00002 -2.33027 D82 1.75073 0.00000 0.00004 0.00001 0.00005 1.75078 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.058082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5177 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5177 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5538 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.342 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1068 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5575 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4437 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4437 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5279 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2576 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5388 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9333 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5149 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3696 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.6538 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.2813 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1434 -DE/DX = 0.0 ! ! A11 A(9,2,17) 105.7352 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4622 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3696 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6541 -DE/DX = 0.0 ! ! A15 A(4,3,15) 109.2807 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1431 -DE/DX = 0.0 ! ! A17 A(11,3,15) 105.7357 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4623 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9969 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5387 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9333 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.528 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2576 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.515 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1771 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.5811 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2354 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.5811 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.177 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2354 -DE/DX = 0.0 ! ! A31 A(3,15,16) 111.7851 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6949 -DE/DX = 0.0 ! ! A33 A(3,15,19) 111.7667 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1189 -DE/DX = 0.0 ! ! A35 A(16,15,19) 103.9678 -DE/DX = 0.0 ! ! A36 A(17,15,19) 105.2194 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6949 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.7845 -DE/DX = 0.0 ! ! A39 A(2,17,20) 111.7679 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.119 -DE/DX = 0.0 ! ! A41 A(15,17,20) 105.2192 -DE/DX = 0.0 ! ! A42 A(18,17,20) 103.9675 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.4703 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4704 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1857 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.3404 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5431 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3402 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.544 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5494 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7148 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6329 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 59.5189 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9671 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9509 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.7992 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.7119 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3701 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -62.4781 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.078 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9961 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.0772 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0003 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9263 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9968 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9256 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.618 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5132 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7678 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.899 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.7931 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -59.0757 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -59.3342 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 173.0431 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) 56.9721 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.9528 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -71.67 -DE/DX = 0.0 ! ! D30 D(9,2,17,20) 172.2591 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.7022 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 51.0794 -DE/DX = 0.0 ! ! D33 D(14,2,17,20) -64.9915 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7144 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9675 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7114 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.6322 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9504 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3708 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -59.5197 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.7985 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 62.4773 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.5135 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.6184 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.8996 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7677 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 59.0749 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.7932 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -173.0414 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 59.3354 -DE/DX = 0.0 ! ! D51 D(4,3,15,19) -56.9704 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 71.6716 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.9516 -DE/DX = 0.0 ! ! D54 D(11,3,15,19) -172.2574 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -51.0778 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.701 -DE/DX = 0.0 ! ! D57 D(13,3,15,19) 64.9932 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0004 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0599 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0599 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0004 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.3083 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.3712 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.3107 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0016 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 113.3189 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.3683 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -113.3227 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0022 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 107.7622 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -131.4998 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -11.231 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -107.7591 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 11.2346 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 131.5033 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 18.4624 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 133.5117 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -100.3115 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -18.4639 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -133.5133 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 100.3094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414919 0.910516 -0.000142 2 6 0 -0.492848 0.379901 -1.455148 3 6 0 -0.492841 2.984643 -1.455728 4 6 0 -0.414908 2.454673 -0.000484 5 1 0 -1.270245 0.523462 0.579980 6 1 0 0.496747 0.515898 0.483281 7 1 0 -1.270227 2.841994 0.579471 8 1 0 0.496766 2.849494 0.482758 9 6 0 -1.711644 1.011114 -2.102960 10 1 0 -2.486190 0.373718 -2.498253 11 6 0 -1.711641 2.353150 -2.103254 12 1 0 -2.486182 2.990376 -2.498832 13 1 0 -0.518211 4.091426 -1.467432 14 1 0 -0.518222 -0.726887 -1.466356 15 6 0 0.729888 2.460828 -2.258672 16 1 0 0.783008 2.912892 -3.267567 17 6 0 0.729877 0.903353 -2.258336 18 1 0 0.782963 0.450851 -3.267037 19 8 0 1.978417 2.839960 -1.640741 20 8 0 1.978424 0.524478 -1.640288 21 6 0 2.588849 1.682336 -1.043587 22 1 0 3.648383 1.682279 -1.337364 23 1 0 2.396993 1.682556 0.038698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550699 0.000000 3 C 2.535114 2.604742 0.000000 4 C 1.544156 2.535113 1.550702 0.000000 5 H 1.103601 2.183278 3.287229 2.190460 0.000000 6 H 1.104787 2.180666 3.291465 2.196359 1.769653 7 H 2.190458 3.287232 2.183280 1.103601 2.318531 8 H 2.196359 3.291459 2.180668 1.104788 2.922705 9 C 2.472542 1.517746 2.408155 2.861082 2.762391 10 H 3.289207 2.249782 3.446336 3.854793 3.313075 11 C 2.861077 2.408155 1.517745 2.472542 3.277550 12 H 3.854789 3.446337 2.249780 3.289209 4.128347 13 H 3.504539 3.711632 1.107135 2.200357 4.181844 14 H 2.200351 1.107135 3.711632 3.504536 2.513246 15 C 2.969007 2.543814 1.553759 2.531799 3.976413 16 H 4.015047 3.365815 2.217138 3.509815 4.972810 17 C 2.531808 1.553760 2.543813 2.969010 3.492971 18 H 3.509818 2.217131 3.365802 4.015043 4.361247 19 O 3.484591 3.491917 2.482394 2.926926 4.566352 20 O 2.926977 2.482412 3.491937 3.484631 3.934901 21 C 3.272171 3.370842 3.370857 3.272175 4.344142 22 H 4.346746 4.342794 4.342798 4.346744 5.404810 23 H 2.916231 3.504236 3.504266 2.916246 3.883957 6 7 8 9 10 6 H 0.000000 7 H 2.922699 0.000000 8 H 2.333596 1.769654 0.000000 9 C 3.436695 3.277561 3.865573 0.000000 10 H 4.219914 4.128358 4.890186 1.078171 0.000000 11 C 3.865571 2.762396 3.436696 1.342036 2.161967 12 H 4.890185 3.313082 4.219918 2.161967 2.616658 13 H 4.197597 2.513249 2.525038 3.364000 4.330922 14 H 2.525027 4.181845 4.197588 2.202310 2.479726 15 C 3.369779 3.492965 2.778641 2.843764 3.841430 16 H 4.460537 4.361250 3.761767 3.346095 4.210333 17 C 2.778657 3.976417 3.369777 2.448832 3.268205 18 H 3.761787 4.972804 4.460534 2.809276 3.359217 19 O 3.479667 3.934849 2.589329 4.144258 5.172079 20 O 2.589400 4.566393 3.479703 3.750664 4.548804 21 C 2.840562 4.344145 2.840563 4.479626 5.439168 22 H 3.822042 5.404806 3.822031 5.455867 6.379105 23 H 2.273693 3.883972 2.273719 4.681713 5.656382 11 12 13 14 15 11 C 0.000000 12 H 1.078171 0.000000 13 H 2.202305 2.479718 0.000000 14 H 3.364003 4.330926 4.818313 0.000000 15 C 2.448839 3.268211 2.200605 3.513839 0.000000 16 H 2.809307 3.359250 2.514478 4.264452 1.106821 17 C 2.843760 3.841424 3.513838 2.200606 1.557474 18 H 3.346069 4.210301 4.264437 2.514478 2.249361 19 O 3.750658 4.548801 2.798099 4.357294 1.443747 20 O 4.144268 5.172085 4.357314 2.798108 2.385517 21 C 4.479631 5.439177 3.954388 3.954361 2.353341 22 H 5.455870 6.379108 4.814708 4.814698 3.157936 23 H 4.681723 5.656399 4.070566 4.070513 2.943273 16 17 18 19 20 16 H 0.000000 17 C 2.249359 0.000000 18 H 2.462041 1.106822 0.000000 19 O 2.020120 2.385523 3.127586 0.000000 20 O 3.127551 1.443745 2.020114 2.315482 0.000000 21 C 3.117918 2.353339 3.117933 1.438510 1.438508 22 H 3.667488 3.157941 3.667518 2.054519 2.054514 23 H 3.879441 2.943263 3.879443 2.082140 2.082148 21 22 23 21 C 0.000000 22 H 1.099508 0.000000 23 H 1.099159 1.859980 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 0.693398 0.772040 1.424302 2 6 0 0.792990 1.302373 -0.029485 3 6 0 0.793004 -1.302369 -0.029559 4 6 0 0.693400 -0.772116 1.424259 5 1 0 1.539986 1.159213 2.017025 6 1 0 -0.225370 1.166745 1.894015 7 1 0 1.539987 -1.159318 2.016966 8 1 0 -0.225370 -1.166851 1.893944 9 6 0 2.021303 0.671044 -0.658948 10 1 0 2.801648 1.308370 -1.042784 11 6 0 2.021311 -0.670992 -0.658982 12 1 0 2.801661 -1.308289 -1.042854 13 1 0 0.818551 -2.409154 -0.040669 14 1 0 0.818522 2.409159 -0.040529 15 6 0 -0.417631 -0.778719 -0.850729 16 1 0 -0.455715 -1.230979 -1.860216 17 6 0 -0.417633 0.778755 -0.850696 18 1 0 -0.455690 1.231062 -1.860164 19 8 0 -1.675225 -1.157741 -0.251391 20 8 0 -1.675250 1.157741 -0.251389 21 6 0 -2.294490 -0.000005 0.336379 22 1 0 -3.349531 -0.000014 0.026852 23 1 0 -2.118777 -0.000014 1.421402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949094 1.1849615 1.0822291 ********************************************************************** 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 -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256651 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866130 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 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 C 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 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866131 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859131 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172512 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 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 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862237 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862235 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 6.486814 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486809 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770519 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867803 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888576 Mulliken charges: 1 1 C -0.256652 2 C -0.122131 3 C -0.122130 4 C -0.256651 5 H 0.133870 6 H 0.140867 7 H 0.133869 8 H 0.140869 9 C -0.172513 10 H 0.146547 11 C -0.172512 12 H 0.146547 13 H 0.139891 14 H 0.139891 15 C 0.102616 16 H 0.137763 17 C 0.102615 18 H 0.137765 19 O -0.486814 20 O -0.486809 21 C 0.229481 22 H 0.132197 23 H 0.111424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018085 2 C 0.017760 3 C 0.017761 4 C 0.018087 9 C -0.025966 11 C -0.025965 15 C 0.240379 17 C 0.240380 19 O -0.486814 20 O -0.486809 21 C 0.473102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6019 Y= 0.0000 Z= 0.4162 Tot= 1.6551 N-N= 3.891835257098D+02 E-N=-7.019194039095D+02 KE=-3.769932251202D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C9H12O2|FP1615|22-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.4149185389,0.9105164222,-0.0001416796|C,-0.4928 483059,0.3799010581,-1.455147841|C,-0.4928405932,2.9846431305,-1.45572 75969|C,-0.4149083283,2.4546727984,-0.0004842122|H,-1.2702454809,0.523 4622836,0.5799799389|H,0.4967469309,0.515898189,0.4832814585|H,-1.2702 270645,2.8419936997,0.5794710748|H,0.4967663886,2.849493796,0.48275771 97|C,-1.7116436464,1.0111139121,-2.1029602017|H,-2.4861899882,0.373717 828,-2.4982533426|C,-1.7116408283,2.3531498978,-2.1032544799|H,-2.4861 817874,2.9903762583,-2.4988320227|H,-0.5182112335,4.0914259197,-1.4674 324781|H,-0.5182215582,-0.7268868125,-1.4663559581|C,0.7298878826,2.46 08275365,-2.2586719009|H,0.7830079974,2.9128916843,-3.2675669748|C,0.7 298771728,0.9033534287,-2.258335804|H,0.782962879,0.4508507484,-3.2670 373649|O,1.9784174721,2.8399596351,-1.640740732|O,1.9784243362,0.52447 8171,-1.6402884319|C,2.5888488721,1.682335524,-1.0435873874|H,3.648383 3845,1.6822790054,-1.337364069|H,2.3969934574,1.6825556458,0.038698285 8||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=7.143e-009|RM SF=2.017e-005|Dipole=-0.6326125,0.000024,0.1543318|PG=C01 [X(C9H12O2)] ||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:19:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4149185389,0.9105164222,-0.0001416796 C,0,-0.4928483059,0.3799010581,-1.455147841 C,0,-0.4928405932,2.9846431305,-1.4557275969 C,0,-0.4149083283,2.4546727984,-0.0004842122 H,0,-1.2702454809,0.5234622836,0.5799799389 H,0,0.4967469309,0.515898189,0.4832814585 H,0,-1.2702270645,2.8419936997,0.5794710748 H,0,0.4967663886,2.849493796,0.4827577197 C,0,-1.7116436464,1.0111139121,-2.1029602017 H,0,-2.4861899882,0.373717828,-2.4982533426 C,0,-1.7116408283,2.3531498978,-2.1032544799 H,0,-2.4861817874,2.9903762583,-2.4988320227 H,0,-0.5182112335,4.0914259197,-1.4674324781 H,0,-0.5182215582,-0.7268868125,-1.4663559581 C,0,0.7298878826,2.4608275365,-2.2586719009 H,0,0.7830079974,2.9128916843,-3.2675669748 C,0,0.7298771728,0.9033534287,-2.258335804 H,0,0.782962879,0.4508507484,-3.2670373649 O,0,1.9784174721,2.8399596351,-1.640740732 O,0,1.9784243362,0.524478171,-1.6402884319 C,0,2.5888488721,1.682335524,-1.0435873874 H,0,3.6483833845,1.6822790054,-1.337364069 H,0,2.3969934574,1.6825556458,0.0386982858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5177 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5538 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.342 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1068 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5575 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4437 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1068 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4437 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4385 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4385 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.997 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5279 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2576 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5388 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9333 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5149 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.3696 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.6538 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.2813 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 113.1434 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 105.7352 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 110.4622 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 107.3696 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.6541 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 109.2807 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 113.1431 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 105.7357 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 110.4623 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9969 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5387 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9333 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.528 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.2576 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.515 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.1771 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.5811 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 126.2354 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.5811 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.177 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 126.2354 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 111.7851 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6949 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 111.7667 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.1189 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 103.9678 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 105.2194 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.6949 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 111.7845 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 111.7679 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.119 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 105.2192 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 103.9675 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.4703 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.4704 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1857 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.3404 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5431 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.3402 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.544 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5494 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7148 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.6329 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 59.5189 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9671 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -56.9509 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -178.7992 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.7119 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.3701 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -62.4781 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 121.078 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.9961 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.0772 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0003 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.9263 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.9968 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.9256 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.618 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.5132 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.7678 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) 179.899 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 121.7931 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -59.0757 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -59.3342 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 173.0431 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,20) 56.9721 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 55.9528 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -71.67 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,20) 172.2591 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.7022 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 51.0794 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,20) -64.9915 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7144 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9675 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.7114 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.6322 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 56.9504 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.3708 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -59.5197 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 178.7985 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 62.4773 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.5135 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.6184 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) -179.8996 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.7677 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 59.0749 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -121.7932 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -173.0414 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 59.3354 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,19) -56.9704 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 71.6716 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -55.9516 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,19) -172.2574 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -51.0778 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.701 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,19) 64.9932 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0004 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.0599 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.0599 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0008 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 126.3083 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -120.3712 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -126.3107 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0016 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 113.3189 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 120.3683 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -113.3227 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0022 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 107.7622 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -131.4998 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -11.231 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -107.7591 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 11.2346 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 131.5033 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 18.4624 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 133.5117 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -100.3115 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -18.4639 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -133.5133 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 100.3094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414919 0.910516 -0.000142 2 6 0 -0.492848 0.379901 -1.455148 3 6 0 -0.492841 2.984643 -1.455728 4 6 0 -0.414908 2.454673 -0.000484 5 1 0 -1.270245 0.523462 0.579980 6 1 0 0.496747 0.515898 0.483281 7 1 0 -1.270227 2.841994 0.579471 8 1 0 0.496766 2.849494 0.482758 9 6 0 -1.711644 1.011114 -2.102960 10 1 0 -2.486190 0.373718 -2.498253 11 6 0 -1.711641 2.353150 -2.103254 12 1 0 -2.486182 2.990376 -2.498832 13 1 0 -0.518211 4.091426 -1.467432 14 1 0 -0.518222 -0.726887 -1.466356 15 6 0 0.729888 2.460828 -2.258672 16 1 0 0.783008 2.912892 -3.267567 17 6 0 0.729877 0.903353 -2.258336 18 1 0 0.782963 0.450851 -3.267037 19 8 0 1.978417 2.839960 -1.640741 20 8 0 1.978424 0.524478 -1.640288 21 6 0 2.588849 1.682336 -1.043587 22 1 0 3.648383 1.682279 -1.337364 23 1 0 2.396993 1.682556 0.038698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550699 0.000000 3 C 2.535114 2.604742 0.000000 4 C 1.544156 2.535113 1.550702 0.000000 5 H 1.103601 2.183278 3.287229 2.190460 0.000000 6 H 1.104787 2.180666 3.291465 2.196359 1.769653 7 H 2.190458 3.287232 2.183280 1.103601 2.318531 8 H 2.196359 3.291459 2.180668 1.104788 2.922705 9 C 2.472542 1.517746 2.408155 2.861082 2.762391 10 H 3.289207 2.249782 3.446336 3.854793 3.313075 11 C 2.861077 2.408155 1.517745 2.472542 3.277550 12 H 3.854789 3.446337 2.249780 3.289209 4.128347 13 H 3.504539 3.711632 1.107135 2.200357 4.181844 14 H 2.200351 1.107135 3.711632 3.504536 2.513246 15 C 2.969007 2.543814 1.553759 2.531799 3.976413 16 H 4.015047 3.365815 2.217138 3.509815 4.972810 17 C 2.531808 1.553760 2.543813 2.969010 3.492971 18 H 3.509818 2.217131 3.365802 4.015043 4.361247 19 O 3.484591 3.491917 2.482394 2.926926 4.566352 20 O 2.926977 2.482412 3.491937 3.484631 3.934901 21 C 3.272171 3.370842 3.370857 3.272175 4.344142 22 H 4.346746 4.342794 4.342798 4.346744 5.404810 23 H 2.916231 3.504236 3.504266 2.916246 3.883957 6 7 8 9 10 6 H 0.000000 7 H 2.922699 0.000000 8 H 2.333596 1.769654 0.000000 9 C 3.436695 3.277561 3.865573 0.000000 10 H 4.219914 4.128358 4.890186 1.078171 0.000000 11 C 3.865571 2.762396 3.436696 1.342036 2.161967 12 H 4.890185 3.313082 4.219918 2.161967 2.616658 13 H 4.197597 2.513249 2.525038 3.364000 4.330922 14 H 2.525027 4.181845 4.197588 2.202310 2.479726 15 C 3.369779 3.492965 2.778641 2.843764 3.841430 16 H 4.460537 4.361250 3.761767 3.346095 4.210333 17 C 2.778657 3.976417 3.369777 2.448832 3.268205 18 H 3.761787 4.972804 4.460534 2.809276 3.359217 19 O 3.479667 3.934849 2.589329 4.144258 5.172079 20 O 2.589400 4.566393 3.479703 3.750664 4.548804 21 C 2.840562 4.344145 2.840563 4.479626 5.439168 22 H 3.822042 5.404806 3.822031 5.455867 6.379105 23 H 2.273693 3.883972 2.273719 4.681713 5.656382 11 12 13 14 15 11 C 0.000000 12 H 1.078171 0.000000 13 H 2.202305 2.479718 0.000000 14 H 3.364003 4.330926 4.818313 0.000000 15 C 2.448839 3.268211 2.200605 3.513839 0.000000 16 H 2.809307 3.359250 2.514478 4.264452 1.106821 17 C 2.843760 3.841424 3.513838 2.200606 1.557474 18 H 3.346069 4.210301 4.264437 2.514478 2.249361 19 O 3.750658 4.548801 2.798099 4.357294 1.443747 20 O 4.144268 5.172085 4.357314 2.798108 2.385517 21 C 4.479631 5.439177 3.954388 3.954361 2.353341 22 H 5.455870 6.379108 4.814708 4.814698 3.157936 23 H 4.681723 5.656399 4.070566 4.070513 2.943273 16 17 18 19 20 16 H 0.000000 17 C 2.249359 0.000000 18 H 2.462041 1.106822 0.000000 19 O 2.020120 2.385523 3.127586 0.000000 20 O 3.127551 1.443745 2.020114 2.315482 0.000000 21 C 3.117918 2.353339 3.117933 1.438510 1.438508 22 H 3.667488 3.157941 3.667518 2.054519 2.054514 23 H 3.879441 2.943263 3.879443 2.082140 2.082148 21 22 23 21 C 0.000000 22 H 1.099508 0.000000 23 H 1.099159 1.859980 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 0.693398 0.772040 1.424302 2 6 0 0.792990 1.302373 -0.029485 3 6 0 0.793004 -1.302369 -0.029559 4 6 0 0.693400 -0.772116 1.424259 5 1 0 1.539986 1.159213 2.017025 6 1 0 -0.225370 1.166745 1.894015 7 1 0 1.539987 -1.159318 2.016966 8 1 0 -0.225370 -1.166851 1.893944 9 6 0 2.021303 0.671044 -0.658948 10 1 0 2.801648 1.308370 -1.042784 11 6 0 2.021311 -0.670992 -0.658982 12 1 0 2.801661 -1.308289 -1.042854 13 1 0 0.818551 -2.409154 -0.040669 14 1 0 0.818522 2.409159 -0.040529 15 6 0 -0.417631 -0.778719 -0.850729 16 1 0 -0.455715 -1.230979 -1.860216 17 6 0 -0.417633 0.778755 -0.850696 18 1 0 -0.455690 1.231062 -1.860164 19 8 0 -1.675225 -1.157741 -0.251391 20 8 0 -1.675250 1.157741 -0.251389 21 6 0 -2.294490 -0.000005 0.336379 22 1 0 -3.349531 -0.000014 0.026852 23 1 0 -2.118777 -0.000014 1.421402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949094 1.1849615 1.0822291 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 389.1835257098 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_exo_optimisationPM6.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=911121. 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) = -0.113671569913 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9970 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=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256651 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866130 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 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 C 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 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866131 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859131 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853453 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172512 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 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 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862237 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862235 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 6.486813 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486809 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770519 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867803 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.888576 Mulliken charges: 1 1 C -0.256652 2 C -0.122131 3 C -0.122130 4 C -0.256651 5 H 0.133870 6 H 0.140867 7 H 0.133869 8 H 0.140869 9 C -0.172513 10 H 0.146547 11 C -0.172512 12 H 0.146547 13 H 0.139891 14 H 0.139891 15 C 0.102616 16 H 0.137763 17 C 0.102615 18 H 0.137765 19 O -0.486813 20 O -0.486809 21 C 0.229481 22 H 0.132197 23 H 0.111424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018085 2 C 0.017760 3 C 0.017761 4 C 0.018087 9 C -0.025966 11 C -0.025965 15 C 0.240379 17 C 0.240380 19 O -0.486813 20 O -0.486809 21 C 0.473102 APT charges: 1 1 C -0.254583 2 C -0.125193 3 C -0.125192 4 C -0.254581 5 H 0.127457 6 H 0.132292 7 H 0.127457 8 H 0.132294 9 C -0.194433 10 H 0.168840 11 C -0.194432 12 H 0.168840 13 H 0.124172 14 H 0.124172 15 C 0.263364 16 H 0.093373 17 C 0.263369 18 H 0.093375 19 O -0.647340 20 O -0.647341 21 C 0.477903 22 H 0.104485 23 H 0.041672 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.001021 3 C -0.001019 4 C 0.005170 9 C -0.025594 11 C -0.025592 15 C 0.356737 17 C 0.356745 19 O -0.647340 20 O -0.647341 21 C 0.624060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6019 Y= 0.0000 Z= 0.4162 Tot= 1.6551 N-N= 3.891835257098D+02 E-N=-7.019194039028D+02 KE=-3.769932251386D+01 Exact polarizability: 71.187 0.000 75.883 -6.263 0.000 53.327 Approx polarizability: 51.219 0.000 61.836 -7.414 0.000 38.402 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 --- -4.2465 -3.3687 -2.6684 -0.0025 0.1116 0.1370 Low frequencies --- 103.8854 155.9677 226.4283 Diagonal vibrational polarizability: 13.9773367 5.5471906 18.8603333 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 -- 103.8853 155.9677 226.4283 Red. masses -- 5.0761 2.3794 4.3521 Frc consts -- 0.0323 0.0341 0.1315 IR Inten -- 0.1647 15.2517 7.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 6 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.28 7 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.02 8 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 9 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 10 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 11 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 12 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 13 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 14 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 16 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 18 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 19 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 20 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 21 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 22 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 23 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.10 0.00 -0.10 4 5 6 A A A Frequencies -- 230.7571 332.6829 349.4349 Red. masses -- 1.8277 4.4809 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2264 0.6223 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 2 6 0.00 0.01 0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 3 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 4 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 5 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 6 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 7 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 8 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 9 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 10 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 11 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 12 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 13 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 14 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 15 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 16 1 -0.02 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 17 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 18 1 0.02 0.02 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 19 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 20 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 21 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 23 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 7 8 9 A A A Frequencies -- 371.7451 457.1777 534.4746 Red. masses -- 3.4000 4.1080 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6522 2.3294 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 2 6 0.07 0.03 0.06 0.17 -0.03 -0.01 -0.14 -0.06 -0.06 3 6 -0.07 0.03 -0.06 0.17 0.03 -0.01 0.14 -0.06 0.06 4 6 -0.02 0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 5 1 0.01 0.09 0.10 -0.25 0.02 0.19 0.13 0.01 -0.22 6 1 0.02 0.14 0.05 -0.21 -0.02 -0.28 0.11 0.05 0.13 7 1 -0.01 0.09 -0.10 -0.25 -0.02 0.19 -0.13 0.01 0.22 8 1 -0.02 0.14 -0.05 -0.21 0.02 -0.28 -0.11 0.05 -0.13 9 6 0.12 0.01 0.20 0.17 0.00 -0.09 -0.02 -0.07 0.15 10 1 0.29 -0.02 0.49 0.13 0.02 -0.13 0.07 0.01 0.46 11 6 -0.12 0.01 -0.20 0.17 0.00 -0.09 0.02 -0.07 -0.15 12 1 -0.29 -0.02 -0.49 0.13 -0.02 -0.13 -0.07 0.01 -0.46 13 1 -0.02 0.03 0.05 0.25 0.03 -0.04 0.14 -0.06 0.11 14 1 0.02 0.03 -0.05 0.25 -0.03 -0.04 -0.14 -0.06 -0.11 15 6 -0.08 -0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 0.05 16 1 -0.14 -0.05 -0.03 0.00 0.03 0.14 0.21 -0.07 0.07 17 6 0.08 -0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 -0.05 18 1 0.14 -0.05 0.03 0.00 -0.03 0.14 -0.21 -0.07 -0.07 19 8 -0.05 -0.08 0.04 -0.15 0.04 -0.04 0.08 0.10 -0.05 20 8 0.05 -0.08 -0.04 -0.15 -0.04 -0.04 -0.08 0.10 0.05 21 6 0.00 -0.03 0.00 -0.13 0.00 0.06 0.00 0.04 0.00 22 1 0.00 0.03 0.00 -0.16 0.00 0.16 0.00 -0.09 0.00 23 1 0.00 -0.02 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 570.4900 622.2527 691.0991 Red. masses -- 4.4285 6.3791 7.2680 Frc consts -- 0.8492 1.4553 2.0453 IR Inten -- 0.1526 3.0259 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 0.01 0.00 0.00 2 6 0.09 0.05 -0.15 0.02 0.35 -0.02 0.00 0.04 0.02 3 6 -0.09 0.05 0.15 0.02 -0.35 -0.02 0.00 -0.04 0.02 4 6 -0.03 -0.17 0.18 0.01 -0.04 -0.20 0.01 0.00 0.00 5 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 0.03 -0.01 -0.02 6 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 0.02 -0.01 0.03 7 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 0.03 0.01 -0.02 8 1 0.01 -0.11 0.28 -0.03 0.09 -0.16 0.02 0.01 0.03 9 6 0.18 0.12 0.02 -0.16 0.01 0.08 -0.04 0.00 0.02 10 1 0.37 0.00 0.21 0.01 -0.17 0.09 -0.07 -0.03 -0.10 11 6 -0.18 0.12 -0.02 -0.16 -0.01 0.08 -0.04 0.00 0.02 12 1 -0.37 0.00 -0.21 0.01 0.17 0.09 -0.07 0.03 -0.10 13 1 -0.04 0.05 0.00 0.08 -0.33 -0.06 -0.06 -0.04 0.03 14 1 0.04 0.05 0.00 0.08 0.33 -0.06 -0.06 0.04 0.03 15 6 0.00 0.07 0.09 0.10 -0.04 0.19 0.13 0.07 -0.12 16 1 0.11 0.02 0.10 0.09 0.20 0.07 -0.06 -0.17 0.00 17 6 0.00 0.07 -0.09 0.10 0.04 0.19 0.13 -0.07 -0.12 18 1 -0.11 0.02 -0.10 0.09 -0.20 0.07 -0.06 0.17 0.00 19 8 0.01 -0.03 0.01 0.00 0.00 -0.02 0.05 0.38 -0.02 20 8 -0.01 -0.03 -0.01 0.00 0.00 -0.02 0.05 -0.38 -0.02 21 6 0.00 -0.06 0.00 0.02 0.00 -0.02 -0.23 0.00 0.20 22 1 0.00 -0.06 0.00 0.02 0.00 -0.01 -0.19 0.00 -0.04 23 1 0.00 -0.04 0.00 0.04 0.00 -0.02 -0.57 0.00 0.24 13 14 15 A A A Frequencies -- 748.8822 793.6937 826.8755 Red. masses -- 5.6996 1.2883 1.5248 Frc consts -- 1.8833 0.4782 0.6142 IR Inten -- 0.9767 19.0991 58.6045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 4 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 5 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 6 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 7 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 8 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 9 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 10 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 11 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 12 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 13 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 14 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 15 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 16 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 17 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 18 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 19 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 20 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 23 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 17 18 A A A Frequencies -- 895.0585 907.3048 924.2815 Red. masses -- 3.4172 2.5126 2.9633 Frc consts -- 1.6129 1.2187 1.4915 IR Inten -- 22.3380 19.1898 13.4955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 2 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 4 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 5 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 6 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 7 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 8 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 9 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 10 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 11 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 12 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 13 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 14 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 15 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 16 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 17 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 19 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.30 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 23 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 955.5055 965.2902 969.2038 Red. masses -- 1.5816 1.8175 2.3844 Frc consts -- 0.8508 0.9978 1.3197 IR Inten -- 0.1842 0.6458 8.4586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 0.10 0.00 -0.06 -0.01 0.14 0.15 2 6 -0.01 0.02 0.00 0.03 -0.04 0.02 0.01 0.08 -0.09 3 6 0.01 0.02 0.00 -0.03 -0.04 -0.02 0.01 -0.08 -0.09 4 6 0.08 -0.01 0.03 -0.10 0.00 0.06 -0.01 -0.14 0.15 5 1 0.11 0.01 -0.27 -0.10 0.03 0.18 -0.01 0.15 0.09 6 1 0.07 -0.02 0.23 -0.07 0.11 -0.40 0.00 0.17 0.09 7 1 -0.11 0.01 0.27 0.10 0.03 -0.18 -0.01 -0.15 0.09 8 1 -0.07 -0.02 -0.23 0.07 0.11 0.40 0.00 -0.17 0.09 9 6 0.09 -0.01 0.10 -0.04 0.01 0.11 0.02 0.00 -0.01 10 1 -0.19 -0.06 -0.54 -0.34 0.18 -0.22 0.06 -0.10 -0.11 11 6 -0.09 -0.01 -0.10 0.04 0.01 -0.11 0.02 0.00 -0.01 12 1 0.19 -0.06 0.54 0.34 0.18 0.22 0.06 0.10 -0.12 13 1 0.00 0.02 0.02 0.00 -0.03 -0.03 -0.08 -0.07 -0.46 14 1 0.00 0.02 -0.02 0.00 -0.03 0.03 -0.08 0.07 -0.46 15 6 -0.02 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.07 -0.01 16 1 -0.01 0.01 -0.03 -0.11 -0.02 0.04 -0.11 0.29 -0.12 17 6 0.02 -0.01 0.02 0.01 0.01 -0.03 -0.01 -0.07 -0.01 18 1 0.01 0.01 0.03 0.11 -0.02 -0.04 -0.11 -0.29 -0.12 19 8 0.01 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 20 8 -0.01 0.00 0.00 0.01 0.03 0.00 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 22 1 0.00 0.01 0.00 0.00 -0.22 0.00 -0.05 0.00 0.10 23 1 0.00 -0.04 0.00 0.00 0.06 0.00 0.09 0.00 -0.02 22 23 24 A A A Frequencies -- 992.1055 994.8171 1035.7645 Red. masses -- 1.5922 1.8505 2.0474 Frc consts -- 0.9233 1.0790 1.2941 IR Inten -- 3.7275 44.8141 5.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.06 0.01 -0.05 0.01 0.04 -0.01 2 6 0.00 0.00 0.02 0.00 -0.01 0.02 0.04 -0.09 -0.04 3 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.04 0.09 -0.04 4 6 0.00 0.02 -0.02 0.06 0.01 0.05 0.01 -0.04 -0.01 5 1 0.01 -0.05 -0.01 0.08 0.06 -0.24 0.02 -0.03 0.02 6 1 0.00 -0.02 0.00 0.05 0.03 0.12 0.02 0.23 -0.17 7 1 0.01 0.05 -0.01 -0.08 0.06 0.24 0.02 0.03 0.02 8 1 0.00 0.02 0.00 -0.05 0.03 -0.12 0.02 -0.23 -0.17 9 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.09 -0.03 0.06 10 1 0.01 0.01 0.04 0.07 0.01 0.16 -0.08 -0.08 0.00 11 6 0.00 0.00 -0.01 0.02 0.00 0.05 -0.09 0.03 0.06 12 1 0.01 -0.01 0.04 -0.07 0.01 -0.16 -0.08 0.08 0.00 13 1 -0.11 0.00 0.07 -0.02 0.00 -0.08 0.39 0.09 -0.26 14 1 -0.11 0.00 0.07 0.02 0.00 0.08 0.39 -0.09 -0.26 15 6 0.05 0.05 -0.02 -0.08 0.00 -0.01 -0.05 -0.04 0.05 16 1 0.06 0.00 0.00 -0.36 -0.09 0.03 -0.12 -0.23 0.14 17 6 0.05 -0.05 -0.02 0.08 0.00 0.01 -0.05 0.04 0.05 18 1 0.06 0.00 0.00 0.36 -0.09 -0.03 -0.12 0.23 0.14 19 8 0.02 -0.01 0.04 -0.02 0.08 0.00 0.03 0.07 0.00 20 8 0.02 0.01 0.04 0.02 0.08 0.00 0.03 -0.07 0.00 21 6 -0.15 0.00 -0.11 0.00 -0.16 0.00 0.04 0.00 -0.11 22 1 -0.31 0.00 0.66 0.00 -0.61 0.00 -0.02 0.00 0.10 23 1 0.58 0.00 -0.17 0.00 0.18 0.00 0.28 0.00 -0.12 25 26 27 A A A Frequencies -- 1048.9973 1056.5017 1075.2925 Red. masses -- 2.2632 1.2766 2.3417 Frc consts -- 1.4673 0.8395 1.5953 IR Inten -- 5.2462 0.0089 19.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.01 0.00 0.02 0.05 -0.01 0.02 2 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 -0.06 0.01 -0.03 3 6 0.08 0.05 0.01 0.01 0.01 0.02 0.06 0.01 0.03 4 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.05 -0.01 -0.02 5 1 0.03 -0.29 0.15 -0.02 0.00 0.05 -0.05 0.07 0.08 6 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 -0.05 -0.16 -0.01 7 1 0.03 0.29 0.15 0.02 0.00 -0.05 0.05 0.07 -0.08 8 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 0.05 -0.16 0.01 9 6 -0.10 -0.01 0.04 0.02 0.00 0.01 0.04 -0.01 0.00 10 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 0.12 -0.19 -0.11 11 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 -0.04 -0.01 0.00 12 1 0.04 0.18 0.03 -0.03 -0.05 0.05 -0.12 -0.19 0.11 13 1 0.01 0.05 -0.06 0.07 0.00 0.09 0.38 0.02 0.17 14 1 0.01 -0.05 -0.06 -0.07 0.00 -0.09 -0.38 0.02 -0.17 15 6 0.02 0.09 -0.05 0.06 0.01 -0.04 0.09 0.03 -0.08 16 1 0.25 0.16 -0.09 0.13 0.16 -0.09 -0.17 0.00 -0.03 17 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 -0.09 0.03 0.08 18 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 0.17 0.00 0.03 19 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 -0.07 0.07 0.07 20 8 0.01 0.09 -0.03 0.06 -0.03 0.00 0.07 0.07 -0.07 21 6 -0.10 0.00 0.14 0.00 0.01 0.00 0.00 -0.19 0.00 22 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 0.42 0.00 23 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 -0.31 0.00 28 29 30 A A A Frequencies -- 1085.3035 1090.0068 1093.2957 Red. masses -- 1.5623 1.2780 1.5908 Frc consts -- 1.0842 0.8946 1.1203 IR Inten -- 6.2903 1.9565 10.4784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 2 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 3 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 4 6 0.01 0.11 0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 5 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 6 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 7 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.20 0.00 8 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 9 6 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 10 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 11 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 12 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 13 1 0.00 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 14 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 15 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 16 1 -0.27 0.43 -0.18 0.04 0.27 -0.15 0.11 -0.20 0.05 17 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 18 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 19 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 20 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 21 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 22 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 23 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1116.8056 1130.2766 1136.2781 Red. masses -- 1.5770 1.3601 1.1387 Frc consts -- 1.1589 1.0237 0.8662 IR Inten -- 0.9271 25.7111 0.1277 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 0.02 0.05 -0.02 0.07 0.00 0.00 2 6 0.00 -0.01 -0.09 -0.03 0.03 0.05 0.01 -0.01 0.01 3 6 0.00 -0.01 0.09 -0.03 -0.03 0.05 -0.01 -0.01 -0.01 4 6 -0.01 -0.02 -0.07 0.02 -0.05 -0.02 -0.07 0.00 0.00 5 1 0.00 -0.05 0.08 -0.03 -0.22 0.22 -0.03 0.44 -0.15 6 1 -0.04 -0.21 0.10 0.01 0.11 -0.09 -0.05 -0.41 0.14 7 1 0.00 -0.05 -0.08 -0.03 0.22 0.22 0.03 0.44 0.15 8 1 0.04 -0.21 -0.10 0.01 -0.11 -0.09 0.05 -0.41 -0.14 9 6 -0.02 0.01 0.02 0.04 0.00 -0.02 0.00 0.01 0.00 10 1 -0.12 0.16 0.03 -0.26 0.46 0.15 -0.04 0.07 0.02 11 6 0.02 0.01 -0.02 0.04 0.00 -0.02 0.00 0.01 0.00 12 1 0.12 0.16 -0.03 -0.26 -0.46 0.15 0.04 0.07 -0.02 13 1 0.01 -0.01 0.55 0.13 -0.02 -0.05 -0.24 -0.01 -0.06 14 1 -0.01 -0.01 -0.55 0.13 0.02 -0.05 0.24 -0.01 0.06 15 6 -0.10 0.01 0.01 -0.06 -0.03 -0.01 0.01 0.00 -0.01 16 1 -0.10 0.19 -0.07 0.04 0.19 -0.11 0.04 -0.14 0.05 17 6 0.10 0.01 -0.01 -0.06 0.03 -0.01 -0.01 0.00 0.01 18 1 0.10 0.19 0.07 0.04 -0.19 -0.11 -0.04 -0.14 -0.05 19 8 0.02 0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1145.3992 1161.7663 1194.8166 Red. masses -- 2.7266 2.0828 1.7139 Frc consts -- 2.1076 1.6563 1.4416 IR Inten -- 115.6051 64.6210 4.3918 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.01 -0.01 0.05 0.00 0.13 -0.05 2 6 -0.02 -0.03 -0.07 -0.04 0.01 -0.10 0.00 -0.03 0.07 3 6 -0.02 0.03 -0.07 -0.04 -0.01 -0.10 0.00 0.03 0.07 4 6 0.02 0.01 0.03 0.01 0.01 0.05 0.00 -0.13 -0.05 5 1 0.03 0.05 -0.03 0.01 0.16 -0.07 0.02 0.25 -0.16 6 1 -0.01 0.30 -0.27 0.00 0.35 -0.27 0.00 0.23 -0.14 7 1 0.03 -0.05 -0.03 0.01 -0.16 -0.07 0.02 -0.25 -0.16 8 1 -0.01 -0.30 -0.27 0.00 -0.35 -0.27 0.00 -0.23 -0.14 9 6 -0.03 0.00 0.02 0.02 0.02 0.01 0.01 0.00 -0.01 10 1 -0.27 0.32 0.08 -0.06 0.07 -0.06 0.16 -0.21 -0.05 11 6 -0.03 0.00 0.02 0.02 -0.02 0.01 0.01 0.00 -0.01 12 1 -0.27 -0.32 0.08 -0.06 -0.07 -0.06 0.16 0.21 -0.05 13 1 0.02 0.01 0.14 -0.25 -0.03 0.31 -0.04 0.01 0.32 14 1 0.02 -0.01 0.14 -0.25 0.03 0.31 -0.04 -0.01 0.32 15 6 0.19 0.00 -0.02 -0.01 -0.11 0.05 -0.04 -0.02 -0.02 16 1 -0.19 0.14 -0.06 0.02 -0.21 0.09 0.26 0.23 -0.12 17 6 0.19 0.00 -0.02 -0.01 0.11 0.05 -0.04 0.02 -0.02 18 1 -0.19 -0.14 -0.06 0.02 0.21 0.09 0.26 -0.23 -0.12 19 8 -0.13 0.00 0.06 0.07 -0.03 -0.05 -0.02 0.04 0.03 20 8 -0.13 0.00 0.06 0.07 0.03 -0.05 -0.02 -0.04 0.03 21 6 0.10 0.00 -0.06 -0.11 0.00 0.07 0.04 0.00 -0.03 22 1 0.05 0.00 -0.02 -0.08 0.00 0.08 0.02 0.00 -0.02 23 1 -0.11 0.00 -0.01 0.02 0.00 0.03 0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.5498 1213.1056 1218.3200 Red. masses -- 2.1986 1.4888 1.6185 Frc consts -- 1.8983 1.2909 1.4155 IR Inten -- 0.1299 1.8987 9.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 2 6 -0.04 -0.02 -0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 3 6 0.04 -0.02 0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 4 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 0.05 0.02 5 1 0.01 0.01 0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 6 1 -0.03 0.12 -0.10 0.00 -0.05 0.06 -0.01 -0.02 -0.03 7 1 -0.01 0.01 -0.03 -0.03 0.07 0.08 -0.03 0.22 0.19 8 1 0.03 0.12 0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 9 6 0.01 -0.02 0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 10 1 -0.08 0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 11 6 -0.01 -0.02 -0.02 0.04 0.00 -0.01 0.02 0.01 0.00 12 1 0.08 0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 13 1 0.13 -0.01 -0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 14 1 -0.13 -0.01 0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 15 6 -0.10 0.07 -0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 16 1 0.25 -0.37 0.12 0.42 0.35 -0.17 0.50 0.06 -0.07 17 6 0.10 0.07 0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 18 1 -0.25 -0.37 -0.12 -0.42 0.35 0.17 0.50 -0.06 -0.07 19 8 0.00 -0.01 0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 20 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 21 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 22 1 0.00 -0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 23 1 0.00 0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 40 41 42 A A A Frequencies -- 1230.7873 1241.3151 1262.7722 Red. masses -- 1.4886 1.7895 1.6021 Frc consts -- 1.3286 1.6246 1.5052 IR Inten -- 0.6267 3.0028 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 2 6 0.12 -0.01 0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 3 6 -0.12 -0.01 -0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 4 6 0.02 0.00 0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 5 1 0.02 0.05 -0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 6 1 0.03 -0.04 0.11 0.01 0.07 -0.03 0.06 0.09 0.00 7 1 -0.02 0.05 0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 8 1 -0.03 -0.04 -0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 9 6 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 10 1 -0.12 0.18 0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 11 6 0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 12 1 0.12 0.18 -0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.04 13 1 0.47 0.00 0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 14 1 -0.47 0.00 -0.22 0.07 0.04 0.04 0.12 -0.01 -0.26 15 6 0.00 0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 16 1 0.20 -0.23 0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 17 6 0.00 0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 18 1 -0.20 -0.23 -0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 19 8 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 20 8 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 21 6 0.00 -0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 22 1 0.00 0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 23 1 0.00 0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 43 44 45 A A A Frequencies -- 1265.7774 1283.8706 1287.7842 Red. masses -- 1.9365 1.1920 1.1450 Frc consts -- 1.8280 1.1577 1.1188 IR Inten -- 3.3426 10.5170 2.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 2 6 -0.14 0.04 -0.03 -0.01 0.02 -0.03 0.00 0.01 -0.01 3 6 -0.14 -0.04 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 4 6 0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 5 1 -0.05 -0.09 0.15 -0.29 0.06 0.34 0.10 -0.09 -0.07 6 1 0.00 0.09 -0.08 0.25 0.09 0.35 -0.09 -0.09 -0.08 7 1 -0.05 0.09 0.15 0.29 0.06 -0.34 0.10 0.09 -0.07 8 1 0.00 -0.09 -0.08 -0.25 0.09 -0.35 -0.09 0.09 -0.08 9 6 0.05 -0.01 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 10 1 0.10 -0.12 -0.10 -0.14 0.23 0.07 0.00 0.01 0.00 11 6 0.05 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 12 1 0.10 0.12 -0.10 0.14 0.23 -0.07 0.00 -0.01 0.00 13 1 0.47 -0.01 0.27 0.02 0.02 -0.11 0.04 0.00 0.07 14 1 0.47 0.01 0.27 -0.02 0.02 0.11 0.04 0.00 0.07 15 6 0.01 0.13 0.01 0.01 -0.01 0.00 -0.03 0.02 0.01 16 1 0.02 -0.21 0.13 -0.08 0.04 -0.02 0.00 -0.04 0.03 17 6 0.01 -0.13 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 18 1 0.02 0.21 0.13 0.08 0.04 0.02 0.00 0.04 0.03 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.05 22 1 0.05 0.00 -0.15 0.00 -0.03 0.00 -0.14 0.00 0.64 23 1 0.12 0.00 -0.01 0.00 -0.03 0.00 -0.67 0.00 0.07 46 47 48 A A A Frequencies -- 1290.3950 1295.4377 1298.6012 Red. masses -- 1.5001 1.1766 1.5939 Frc consts -- 1.4717 1.1633 1.5837 IR Inten -- 4.3039 14.6106 11.3450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.01 -0.06 -0.04 0.01 0.02 -0.03 2 6 -0.04 0.02 0.03 -0.01 0.01 0.03 -0.04 0.01 0.03 3 6 0.04 0.02 -0.03 -0.01 -0.01 0.03 0.04 0.01 -0.03 4 6 -0.01 0.06 0.02 0.01 0.06 -0.04 -0.01 0.02 0.03 5 1 0.20 -0.33 -0.04 -0.28 0.31 0.16 -0.01 -0.08 0.06 6 1 -0.21 -0.29 -0.13 0.27 0.33 0.18 -0.01 -0.05 0.01 7 1 -0.20 -0.33 0.04 -0.28 -0.31 0.16 0.01 -0.08 -0.06 8 1 0.21 -0.29 0.13 0.27 -0.33 0.18 0.01 -0.05 -0.01 9 6 0.09 -0.06 -0.05 0.01 0.00 -0.01 0.02 -0.01 -0.01 10 1 -0.19 0.34 0.10 0.02 -0.02 0.00 0.00 0.02 0.01 11 6 -0.09 -0.06 0.05 0.01 0.00 -0.01 -0.02 -0.01 0.01 12 1 0.19 0.34 -0.10 0.02 0.02 0.00 0.00 0.02 -0.01 13 1 0.01 0.01 -0.08 0.03 -0.01 -0.11 -0.10 0.01 0.01 14 1 -0.01 0.01 0.08 0.03 0.01 -0.11 0.10 0.01 -0.01 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 16 1 0.02 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 -0.06 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 18 1 -0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 0.06 19 8 -0.02 0.00 0.01 0.01 0.00 0.00 0.04 0.03 -0.01 20 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 -0.14 0.00 22 1 0.00 -0.14 0.00 -0.05 0.00 0.23 0.00 0.63 0.00 23 1 0.00 -0.14 0.00 -0.24 0.00 0.02 0.00 0.58 0.00 49 50 51 A A A Frequencies -- 1300.1917 1327.6439 1740.6820 Red. masses -- 1.4972 1.6356 8.4059 Frc consts -- 1.4912 1.6986 15.0064 IR Inten -- 25.1123 14.6035 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 2 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 -0.04 0.00 3 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 0.04 0.00 4 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 5 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 6 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 -0.01 0.01 7 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 8 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 0.01 0.01 9 6 0.03 0.00 -0.02 -0.07 0.05 0.04 -0.04 0.58 0.02 10 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 0.26 0.15 -0.13 11 6 0.03 0.00 -0.02 0.07 0.05 -0.04 -0.04 -0.58 0.02 12 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 0.26 -0.15 -0.13 13 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.21 -0.01 -0.11 14 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 0.21 0.01 -0.11 15 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.00 16 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 17 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.01 0.00 18 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 23 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.6634 2665.7126 2687.6825 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5309 4.5269 4.6478 IR Inten -- 20.0320 0.1376 85.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.00 0.00 0.35 0.18 0.27 0.34 0.18 0.27 6 1 0.01 -0.01 -0.01 0.42 -0.19 -0.24 0.42 -0.20 -0.24 7 1 0.00 0.00 0.00 -0.35 0.18 -0.27 0.34 -0.18 0.27 8 1 0.01 0.01 -0.01 -0.42 -0.19 0.24 0.42 0.20 -0.24 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.51 0.00 -0.11 0.00 0.00 0.00 0.07 0.00 0.02 23 1 -0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2693.1262 2699.3610 2701.7487 Red. masses -- 1.0671 1.0553 1.0543 Frc consts -- 4.5601 4.5304 4.5344 IR Inten -- 17.4780 53.1268 37.7878 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 7 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 14 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 15 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 16 1 0.01 0.28 0.64 -0.01 -0.21 -0.48 0.01 0.18 0.41 17 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 18 1 -0.01 0.28 -0.64 -0.01 0.21 -0.48 0.01 -0.18 0.41 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 22 1 0.00 0.00 0.00 0.53 0.00 0.15 0.62 0.00 0.17 23 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.39 58 59 60 A A A Frequencies -- 2717.1791 2718.6186 2745.7007 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0250 2.9240 28.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.03 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.03 5 1 -0.03 -0.01 -0.02 0.04 0.02 0.03 -0.40 -0.18 -0.27 6 1 0.03 -0.01 -0.01 -0.04 0.02 0.02 0.40 -0.16 -0.20 7 1 0.03 -0.01 0.02 0.04 -0.02 0.03 0.40 -0.18 0.28 8 1 -0.03 -0.01 0.01 -0.04 -0.02 0.02 -0.40 -0.17 0.20 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 0.01 0.05 0.04 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 13 1 -0.02 0.70 0.01 -0.02 0.69 0.01 0.00 -0.05 0.00 14 1 0.02 0.70 -0.01 -0.02 -0.69 0.01 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0896 2764.8737 2777.5298 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9205 96.0601 89.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.41 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 6 1 -0.39 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 7 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 -0.39 -0.16 0.19 0.00 0.00 0.00 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 10 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 11 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 12 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 13 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 14 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.673261523.037841667.61467 X 0.99996 0.00000 -0.00871 Y 0.00000 1.00000 0.00000 Z 0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99491 1.18496 1.08223 Zero-point vibrational energy 484669.6 (Joules/Mol) 115.83883 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.47 224.40 325.78 332.01 478.66 (Kelvin) 502.76 534.86 657.78 768.99 820.81 895.28 994.34 1077.47 1141.95 1189.69 1287.79 1305.41 1329.83 1374.76 1388.84 1394.47 1427.42 1431.32 1490.23 1509.27 1520.07 1547.10 1561.51 1568.27 1573.01 1606.83 1626.21 1634.85 1647.97 1671.52 1719.07 1741.71 1745.39 1752.89 1770.83 1785.97 1816.85 1821.17 1847.20 1852.83 1856.59 1863.84 1868.40 1870.68 1910.18 2504.45 3820.90 3835.36 3866.97 3874.80 3883.77 3887.21 3909.41 3911.48 3950.45 3951.01 3978.03 3996.24 Zero-point correction= 0.184601 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151648 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080192 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.059 35.038 88.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.077 18.661 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176568D-69 -69.753087 -160.612419 Total V=0 0.143635D+16 15.157261 34.900882 Vib (Bot) 0.441405D-83 -83.355162 -191.932354 Vib (Bot) 1 0.197401D+01 0.295349 0.680067 Vib (Bot) 2 0.129779D+01 0.113204 0.260663 Vib (Bot) 3 0.871199D+00 -0.059883 -0.137885 Vib (Bot) 4 0.853248D+00 -0.068925 -0.158705 Vib (Bot) 5 0.560706D+00 -0.251265 -0.578559 Vib (Bot) 6 0.528188D+00 -0.277212 -0.638304 Vib (Bot) 7 0.489157D+00 -0.310551 -0.715071 Vib (Bot) 8 0.372906D+00 -0.428400 -0.986428 Vib (Bot) 9 0.297978D+00 -0.525816 -1.210736 Vib (Bot) 10 0.269647D+00 -0.569204 -1.310642 Vib (V=0) 0.359075D+02 1.555186 3.580948 Vib (V=0) 1 0.253635D+01 0.404209 0.930726 Vib (V=0) 2 0.189078D+01 0.276640 0.636988 Vib (V=0) 3 0.150448D+01 0.177387 0.408450 Vib (V=0) 4 0.148896D+01 0.172882 0.398075 Vib (V=0) 5 0.125126D+01 0.097347 0.224151 Vib (V=0) 6 0.122731D+01 0.088955 0.204826 Vib (V=0) 7 0.119948D+01 0.078994 0.181890 Vib (V=0) 8 0.112375D+01 0.050668 0.116668 Vib (V=0) 9 0.108206D+01 0.034250 0.078864 Vib (V=0) 10 0.106808D+01 0.028602 0.065858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542620D+06 5.734495 13.204164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010712 0.000000918 0.000006223 2 6 -0.000009557 -0.000001749 -0.000004456 3 6 -0.000010137 0.000001678 -0.000003238 4 6 -0.000011409 -0.000000475 0.000005995 5 1 0.000001153 0.000001101 -0.000001192 6 1 -0.000000190 -0.000003035 0.000004459 7 1 0.000001226 -0.000000894 -0.000001261 8 1 -0.000000509 0.000003033 0.000004177 9 6 -0.000001510 -0.000005288 0.000004401 10 1 -0.000000356 -0.000000103 -0.000000241 11 6 -0.000001048 0.000004941 0.000002843 12 1 -0.000000572 -0.000000011 -0.000000063 13 1 0.000000261 0.000000510 -0.000000557 14 1 -0.000000022 -0.000000517 -0.000001103 15 6 -0.000037721 0.000029979 -0.000034072 16 1 -0.000002721 -0.000004870 0.000008532 17 6 -0.000038018 -0.000029519 -0.000035291 18 1 -0.000002442 0.000005168 0.000008487 19 8 0.000018325 0.000034482 -0.000014267 20 8 0.000017690 -0.000035969 -0.000012459 21 6 0.000100894 0.000001199 0.000061922 22 1 -0.000030326 -0.000000033 0.000026857 23 1 0.000017703 -0.000000545 -0.000025697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100894 RMS 0.000020171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063057 RMS 0.000012423 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00343 0.00346 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07120 0.07349 0.07769 0.07934 0.08607 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14223 0.16040 0.18337 0.22464 0.23195 Eigenvalues --- 0.23601 0.24378 0.25007 0.25116 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29572 0.29838 0.30208 Eigenvalues --- 0.30688 0.31721 0.33280 0.33303 0.34927 Eigenvalues --- 0.41824 0.46301 0.64360 Angle between quadratic step and forces= 67.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011358 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93040 0.00001 0.00000 0.00002 0.00002 2.93041 R2 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R3 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R4 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R5 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R8 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R9 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R10 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R11 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R12 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R13 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R14 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R15 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R16 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R17 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R18 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R19 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R20 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R21 2.72828 0.00006 0.00000 0.00013 0.00013 2.72841 R22 2.71839 0.00006 0.00000 0.00014 0.00014 2.71853 R23 2.71839 0.00006 0.00000 0.00015 0.00015 2.71853 R24 2.07777 -0.00004 0.00000 -0.00018 -0.00018 2.07759 R25 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 A1 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A2 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A3 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A4 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A5 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A6 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85901 A7 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A8 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A9 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A10 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A11 1.84543 0.00000 0.00000 -0.00001 -0.00001 1.84541 A12 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A13 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A14 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A15 1.90731 0.00001 0.00000 0.00011 0.00011 1.90742 A16 1.97472 0.00000 0.00000 0.00001 0.00001 1.97472 A17 1.84544 0.00000 0.00000 -0.00002 -0.00002 1.84541 A18 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A19 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A20 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A21 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A22 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A23 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A24 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85901 A25 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A26 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A27 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A28 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A29 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A30 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A31 1.95102 0.00000 0.00000 -0.00003 -0.00003 1.95099 A32 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A33 1.95070 0.00002 0.00000 0.00016 0.00016 1.95086 A34 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A35 1.81458 0.00000 0.00000 -0.00006 -0.00006 1.81452 A36 1.83643 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A37 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A38 1.95101 0.00000 0.00000 -0.00002 -0.00002 1.95099 A39 1.95072 0.00002 0.00000 0.00014 0.00014 1.95086 A40 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A41 1.83642 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A42 1.81457 0.00000 0.00000 -0.00005 -0.00005 1.81452 A43 1.91062 0.00002 0.00000 0.00004 0.00004 1.91066 A44 1.91062 0.00002 0.00000 0.00004 0.00004 1.91066 A45 1.87074 -0.00004 0.00000 -0.00016 -0.00016 1.87058 A46 1.87344 0.00002 0.00000 0.00008 0.00008 1.87353 A47 1.91189 0.00001 0.00000 0.00007 0.00007 1.91196 A48 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A49 1.91190 0.00001 0.00000 0.00005 0.00005 1.91196 A50 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 D1 -0.95495 0.00000 0.00000 -0.00004 -0.00004 -0.95500 D2 -3.11773 0.00000 0.00000 0.00000 0.00000 -3.11773 D3 1.03880 0.00000 0.00000 -0.00004 -0.00004 1.03876 D4 1.16880 0.00000 0.00000 -0.00007 -0.00007 1.16872 D5 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D6 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12071 D7 -3.08420 0.00000 0.00000 -0.00010 -0.00010 -3.08430 D8 1.03620 0.00000 0.00000 -0.00005 -0.00005 1.03615 D9 -1.09045 0.00000 0.00000 -0.00010 -0.00010 -1.09055 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.11321 0.00000 0.00000 -0.00004 -0.00004 2.11317 D12 -2.11178 0.00000 0.00000 -0.00007 -0.00007 -2.11184 D13 -2.11320 0.00000 0.00000 0.00003 0.00003 -2.11317 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.05820 0.00000 0.00000 -0.00003 -0.00003 2.05817 D16 2.11179 0.00000 0.00000 0.00005 0.00005 2.11184 D17 -2.05819 0.00000 0.00000 0.00002 0.00002 -2.05817 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12264 0.00000 0.00000 0.00006 0.00006 -2.12258 D20 1.00379 0.00000 0.00000 0.00005 0.00005 1.00385 D21 0.01340 0.00000 0.00000 0.00001 0.00001 0.01341 D22 3.13983 0.00000 0.00000 0.00001 0.00001 3.13984 D23 2.12569 -0.00001 0.00000 -0.00002 -0.00002 2.12567 D24 -1.03106 -0.00001 0.00000 -0.00002 -0.00002 -1.03109 D25 -1.03558 0.00000 0.00000 0.00005 0.00005 -1.03553 D26 3.02017 0.00001 0.00000 0.00009 0.00009 3.02026 D27 0.99435 0.00000 0.00000 0.00008 0.00008 0.99443 D28 0.97656 0.00000 0.00000 0.00001 0.00001 0.97657 D29 -1.25088 0.00000 0.00000 0.00006 0.00006 -1.25082 D30 3.00649 0.00000 0.00000 0.00005 0.00005 3.00653 D31 3.11894 0.00000 0.00000 -0.00001 -0.00001 3.11893 D32 0.89150 0.00000 0.00000 0.00004 0.00004 0.89154 D33 -1.13432 0.00000 0.00000 0.00003 0.00003 -1.13429 D34 0.95495 0.00000 0.00000 0.00005 0.00005 0.95500 D35 -1.16880 0.00000 0.00000 0.00008 0.00008 -1.16872 D36 3.08420 0.00000 0.00000 0.00010 0.00010 3.08430 D37 3.11772 0.00000 0.00000 0.00001 0.00001 3.11773 D38 0.99397 0.00000 0.00000 0.00004 0.00004 0.99401 D39 -1.03622 0.00000 0.00000 0.00007 0.00007 -1.03615 D40 -1.03882 0.00000 0.00000 0.00006 0.00006 -1.03876 D41 3.12062 0.00000 0.00000 0.00009 0.00009 3.12071 D42 1.09043 0.00000 0.00000 0.00011 0.00011 1.09055 D43 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D44 2.12264 -0.00001 0.00000 -0.00006 -0.00006 2.12258 D45 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D46 -0.01340 0.00000 0.00000 -0.00001 -0.00001 -0.01341 D47 1.03105 0.00001 0.00000 0.00004 0.00004 1.03109 D48 -2.12569 0.00000 0.00000 0.00002 0.00002 -2.12567 D49 -3.02014 -0.00001 0.00000 -0.00012 -0.00012 -3.02026 D50 1.03560 0.00000 0.00000 -0.00007 -0.00007 1.03553 D51 -0.99432 0.00000 0.00000 -0.00011 -0.00011 -0.99443 D52 1.25091 0.00000 0.00000 -0.00009 -0.00009 1.25082 D53 -0.97654 0.00000 0.00000 -0.00003 -0.00003 -0.97657 D54 -3.00646 0.00000 0.00000 -0.00008 -0.00008 -3.00653 D55 -0.89148 0.00000 0.00000 -0.00007 -0.00007 -0.89154 D56 -3.11892 0.00000 0.00000 -0.00001 -0.00001 -3.11893 D57 1.13435 0.00000 0.00000 -0.00006 -0.00006 1.13429 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D60 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.20450 -0.00001 0.00000 -0.00004 -0.00004 2.20446 D64 -2.10087 -0.00001 0.00000 -0.00013 -0.00013 -2.10100 D65 -2.20454 0.00001 0.00000 0.00008 0.00008 -2.20446 D66 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D67 1.97779 -0.00001 0.00000 -0.00006 -0.00006 1.97773 D68 2.10082 0.00001 0.00000 0.00018 0.00018 2.10100 D69 -1.97785 0.00001 0.00000 0.00013 0.00013 -1.97773 D70 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D71 1.88080 0.00000 0.00000 -0.00023 -0.00023 1.88057 D72 -2.29510 0.00000 0.00000 -0.00022 -0.00022 -2.29532 D73 -0.19602 0.00000 0.00000 -0.00028 -0.00028 -0.19630 D74 -1.88075 0.00000 0.00000 0.00018 0.00018 -1.88057 D75 0.19608 0.00000 0.00000 0.00022 0.00022 0.19630 D76 2.29516 0.00000 0.00000 0.00016 0.00016 2.29532 D77 0.32223 -0.00001 0.00000 0.00040 0.00040 0.32263 D78 2.33022 0.00000 0.00000 0.00046 0.00046 2.33068 D79 -1.75077 0.00000 0.00000 0.00039 0.00039 -1.75037 D80 -0.32226 0.00001 0.00000 -0.00037 -0.00037 -0.32263 D81 -2.33025 0.00000 0.00000 -0.00043 -0.00043 -2.33068 D82 1.75073 0.00000 0.00000 -0.00036 -0.00036 1.75037 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.012686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5177 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5177 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5538 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1036 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.342 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1068 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5575 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4437 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.1068 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4437 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4385 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5279 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2576 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5388 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9333 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5149 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.3696 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.6538 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.2813 -DE/DX = 0.0 ! ! A10 A(9,2,14) 113.1434 -DE/DX = 0.0 ! ! A11 A(9,2,17) 105.7352 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4622 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.3696 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6541 -DE/DX = 0.0 ! ! A15 A(4,3,15) 109.2807 -DE/DX = 0.0 ! ! A16 A(11,3,13) 113.1431 -DE/DX = 0.0 ! ! A17 A(11,3,15) 105.7357 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4623 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9969 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.5387 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9333 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.528 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.2576 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.515 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.1771 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.5811 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.2354 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.5811 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.177 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.2354 -DE/DX = 0.0 ! ! A31 A(3,15,16) 111.7851 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6949 -DE/DX = 0.0 ! ! A33 A(3,15,19) 111.7667 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1189 -DE/DX = 0.0 ! ! A35 A(16,15,19) 103.9678 -DE/DX = 0.0 ! ! A36 A(17,15,19) 105.2194 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6949 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.7845 -DE/DX = 0.0 ! ! A39 A(2,17,20) 111.7679 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.119 -DE/DX = 0.0 ! ! A41 A(15,17,20) 105.2192 -DE/DX = 0.0 ! ! A42 A(18,17,20) 103.9675 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.4703 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.4704 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1857 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.3404 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5431 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3402 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.544 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5494 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7148 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.6329 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 59.5189 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9671 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -56.9509 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.7992 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.7119 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3701 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -62.4781 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0004 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.078 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9961 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.0772 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0003 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.9263 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9968 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.9256 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.618 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.5132 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7678 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) 179.899 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.7931 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -59.0757 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -59.3342 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 173.0431 -DE/DX = 0.0 ! ! D27 D(1,2,17,20) 56.9721 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.9528 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -71.67 -DE/DX = 0.0 ! ! D30 D(9,2,17,20) 172.2591 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.7022 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 51.0794 -DE/DX = 0.0 ! ! D33 D(14,2,17,20) -64.9915 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7144 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9675 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.7114 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.6322 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 56.9504 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3708 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -59.5197 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.7985 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 62.4773 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.5135 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.6184 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) -179.8996 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.7677 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 59.0749 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.7932 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -173.0414 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 59.3354 -DE/DX = 0.0 ! ! D51 D(4,3,15,19) -56.9704 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 71.6716 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.9516 -DE/DX = 0.0 ! ! D54 D(11,3,15,19) -172.2574 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -51.0778 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.701 -DE/DX = 0.0 ! ! D57 D(13,3,15,19) 64.9932 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0004 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.0599 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.0599 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0004 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.3083 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.3712 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.3107 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0016 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 113.3189 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.3683 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -113.3227 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0022 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 107.7622 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -131.4998 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -11.231 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -107.7591 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 11.2346 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 131.5033 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 18.4624 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 133.5117 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -100.3115 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -18.4639 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -133.5133 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:20:18 2018.