Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex2_exo_pm6_product_opt_01.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------- ex2_exo_pm6_product_opt_01 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4359 -0.12821 0. C -1.436 1.21384 0.00036 C -2.65471 1.84492 0.6485 C -2.73229 1.31423 2.10349 C -2.73217 -0.22992 2.10308 C -2.65451 -0.75982 0.64781 H -0.66141 -0.76535 -0.39582 H -0.66161 1.85131 -0.39512 H -2.62942 2.95171 0.63733 H -1.87686 1.70132 2.68344 H -1.87667 -0.61718 2.68282 H -2.62905 -1.8666 0.63605 H -3.64367 -0.62486 2.58652 H -3.64386 1.70877 2.58714 C -5.73731 0.54223 1.05974 C -3.87738 -0.23606 -0.15497 C -3.87749 1.3214 -0.15457 H -5.5462 0.54197 2.14273 H -3.93036 -0.68803 -1.16392 H -3.93052 1.77388 -1.16328 H -6.79722 0.54222 0.76513 O -5.12623 1.70031 0.46318 O -5.12605 -0.61548 0.46261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5178 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5507 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5538 estimate D2E/DX2 ! ! R9 R(4,5) 1.5441 estimate D2E/DX2 ! ! R10 R(4,10) 1.1036 estimate D2E/DX2 ! ! R11 R(4,14) 1.1048 estimate D2E/DX2 ! ! R12 R(5,6) 1.5507 estimate D2E/DX2 ! ! R13 R(5,11) 1.1036 estimate D2E/DX2 ! ! R14 R(5,13) 1.1048 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5538 estimate D2E/DX2 ! ! R17 R(15,18) 1.0997 estimate D2E/DX2 ! ! R18 R(15,21) 1.1001 estimate D2E/DX2 ! ! R19 R(15,22) 1.4389 estimate D2E/DX2 ! ! R20 R(15,23) 1.4389 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,23) 1.4438 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,22) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5808 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2353 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.1775 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5807 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2353 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1776 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3711 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.143 estimate D2E/DX2 ! ! A9 A(2,3,17) 105.73 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6542 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.285 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4622 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9973 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.527 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2582 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.5379 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.9348 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5143 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9972 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.538 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.9348 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.527 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2582 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5142 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.371 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.143 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.7304 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.6542 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.2847 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4623 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5409 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5523 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5523 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3464 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3465 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1628 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.695 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7774 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.7829 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1154 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2254 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9581 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.695 estimate D2E/DX2 ! ! A44 A(3,17,20) 111.7775 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.7832 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1153 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2253 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.958 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4797 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4797 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0619 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0621 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.512 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8991 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.079 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.6214 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7657 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -121.7876 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.5122 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.8994 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -59.0791 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.6214 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7658 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.7873 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7137 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.9668 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -176.7132 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6325 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -56.952 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 59.368 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 59.5167 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -178.8028 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -62.4828 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.9566 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -71.6561 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 172.2796 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -59.3313 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 173.0561 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 56.9917 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.7022 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 51.0896 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -64.9747 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.0758 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.9987 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.0764 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0003 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.9252 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.9981 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.9258 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0003 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.714 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6328 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -59.5165 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -66.9665 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 56.9523 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 178.803 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 176.7135 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -59.3677 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 62.483 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -55.9551 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 71.6576 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -172.2781 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 59.3326 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -173.0546 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -56.9903 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.701 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -51.0883 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 64.976 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.3355 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.4883 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.4401 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.3364 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.4873 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4392 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.001 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.2959 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.3931 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.2979 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0011 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.31 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.3908 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3123 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0013 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 107.7844 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2212 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.4842 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -107.7824 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.2233 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.4862 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 -1.435897 -0.128205 0.000000 2 6 0 -1.435998 1.213836 0.000359 3 6 0 -2.654705 1.844920 0.648500 4 6 0 -2.732293 1.314228 2.103491 5 6 0 -2.732170 -0.229916 2.103081 6 6 0 -2.654505 -0.759822 0.647807 7 1 0 -0.661411 -0.765353 -0.395824 8 1 0 -0.661609 1.851313 -0.395124 9 1 0 -2.629423 2.951712 0.637334 10 1 0 -1.876861 1.701316 2.683437 11 1 0 -1.876673 -0.617177 2.682817 12 1 0 -2.629052 -1.866603 0.636052 13 1 0 -3.643673 -0.624861 2.586523 14 1 0 -3.643862 1.708770 2.587139 15 6 0 -5.737307 0.542227 1.059737 16 6 0 -3.877378 -0.236063 -0.154967 17 6 0 -3.877489 1.321402 -0.154565 18 1 0 -5.546200 0.541975 2.142732 19 1 0 -3.930361 -0.688028 -1.163916 20 1 0 -3.930518 1.773879 -1.163283 21 1 0 -6.797223 0.542220 0.765130 22 8 0 -5.126227 1.700315 0.463177 23 8 0 -5.126049 -0.615475 0.462607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408167 1.517762 0.000000 4 C 2.861106 2.472574 1.550694 0.000000 5 C 2.472573 2.861105 2.535104 1.544144 0.000000 6 C 1.517761 2.408168 2.604742 2.535104 1.550695 7 H 1.078176 2.161975 3.446354 3.854839 3.289265 8 H 2.161975 1.078175 2.249805 3.289266 3.854837 9 H 3.364014 2.202320 1.107137 2.200353 3.504530 10 H 3.277565 2.762409 2.183262 1.103602 2.190439 11 H 2.762406 3.277558 3.287203 2.190440 1.103603 12 H 2.202319 3.364014 3.711633 3.504529 2.200353 13 H 3.436720 3.865602 3.291475 2.196361 1.104778 14 H 3.865601 3.436721 2.180663 1.104779 2.196360 15 C 4.480474 4.480469 3.371730 3.273456 3.273472 16 C 2.448771 2.843707 2.543812 2.969049 2.531861 17 C 2.843699 2.448765 1.553765 2.531865 2.969059 18 H 4.683485 4.683473 3.505872 2.918216 2.918245 19 H 2.808995 3.345814 3.365706 4.015015 3.509814 20 H 3.345786 2.808975 2.217048 3.509820 4.015018 21 H 5.456987 5.456984 4.344086 4.348662 4.348674 22 O 4.144461 3.750820 2.482675 2.927561 3.485195 23 O 3.750821 4.144458 3.492226 3.485157 2.927536 6 7 8 9 10 6 C 0.000000 7 H 2.249804 0.000000 8 H 3.446355 2.616666 0.000000 9 H 3.711634 4.330942 2.479746 0.000000 10 H 3.287205 4.128392 3.313137 2.513240 0.000000 11 H 2.183263 3.313133 4.128383 4.181818 2.318493 12 H 1.107136 2.479744 4.330942 4.818315 4.181820 13 H 2.180662 4.219955 4.890231 4.197608 2.922690 14 H 3.291471 4.890232 4.219958 2.525021 1.769639 15 C 3.371748 5.439958 5.439948 3.955121 4.345450 16 C 1.553766 3.268119 3.841352 3.513836 3.976436 17 C 2.543813 3.841342 3.268112 2.200610 3.493008 18 H 3.505906 5.658139 5.658119 4.071934 3.885934 19 H 2.217048 3.358866 4.209992 4.264346 4.972721 20 H 3.365694 4.209959 3.358844 2.514430 4.361196 21 H 4.344098 6.380106 6.380100 4.815863 5.406789 22 O 3.492245 5.172232 4.548878 2.798277 3.935471 23 O 2.482673 4.548886 5.172231 4.357579 4.566928 11 12 13 14 15 11 H 0.000000 12 H 2.513242 0.000000 13 H 1.769639 2.525018 0.000000 14 H 2.922694 4.197603 2.333631 0.000000 15 C 4.345469 3.955151 2.841914 2.841882 0.000000 16 C 3.493005 2.200611 2.778768 3.369874 2.353843 17 C 3.976442 3.513836 3.369892 2.778772 2.353841 18 H 3.885969 4.071988 2.275536 2.275478 1.099727 19 H 4.361194 2.514424 3.761911 4.460621 3.118207 20 H 4.972717 4.264332 4.460637 3.761925 3.118216 21 H 5.406805 4.815884 3.824190 3.824165 1.100098 22 O 4.566965 4.357599 3.480375 2.590114 1.438913 23 O 3.935452 2.798285 2.590086 3.480320 1.438914 16 17 18 19 20 16 C 0.000000 17 C 1.557465 0.000000 18 H 2.944441 2.944431 0.000000 19 H 1.106823 2.249310 3.880433 0.000000 20 H 2.249309 1.106824 3.880432 2.461907 0.000000 21 H 3.158765 3.158767 1.860872 3.667919 3.667936 22 O 2.385642 1.443789 2.083035 3.127572 2.020026 23 O 1.443790 2.385644 2.083036 2.020027 3.127591 21 22 23 21 H 0.000000 22 O 2.055380 0.000000 23 O 2.055383 2.315790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021268 -0.670994 -0.659331 2 6 0 2.021259 0.671047 -0.659299 3 6 0 0.793123 1.302373 -0.029451 4 6 0 0.693933 0.772041 1.424358 5 6 0 0.693949 -0.772103 1.424325 6 6 0 0.793143 -1.302369 -0.029509 7 1 0 2.801491 -1.308292 -1.043474 8 1 0 2.801473 1.308374 -1.043412 9 1 0 0.818648 2.409161 -0.040509 10 1 0 1.540700 1.159211 2.016830 11 1 0 1.540728 -1.159283 2.016775 12 1 0 0.818687 -2.409155 -0.040617 13 1 0 -0.224650 -1.166867 1.894295 14 1 0 -0.224678 1.166764 1.894342 15 6 0 -2.295332 -0.000006 0.336353 16 6 0 -0.417655 -0.778721 -0.850453 17 6 0 -0.417658 0.778744 -0.850430 18 1 0 -2.120303 -0.000008 1.422063 19 1 0 -0.455706 -1.230928 -1.859967 20 1 0 -0.455693 1.230979 -1.859933 21 1 0 -3.350764 -0.000011 0.026064 22 8 0 -1.675390 1.157894 -0.251362 23 8 0 -1.675373 -1.157896 -0.251368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947673 1.1846676 1.0819757 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819642548435 -1.267995615959 -1.245954748056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.819626719203 1.268094430290 -1.245894079796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.498785081961 2.461128314928 -0.055654138794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.311342617334 1.458945464760 2.691647379456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.311373574415 -1.459063916234 2.691583553071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.498823202113 -2.461120899228 -0.055764642005 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.294050276491 -2.472314465519 -1.971880316687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.294017383600 2.472467845282 -1.971761993642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.547021359986 4.552653561800 -0.076551222325 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.911501834189 2.190590459569 3.811255821112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.911554709210 -2.190726520948 3.811151775183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.547093833502 -4.552642556873 -0.076755740461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.424527470975 -2.205059839840 3.579698893167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.424580035880 2.204863812251 3.579788417722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.337549683277 -0.000011275822 0.635615391086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.789253842898 -1.471568930902 -1.607122794859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -0.789260064622 1.471613485848 -1.607079851257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.006792420119 -0.000014219740 2.687308812670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.861160215450 -2.326116278640 -3.514827857267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.861135102519 2.326213878731 -3.514764082358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.332026313181 -0.000021112613 0.049253741221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.166028898031 2.188103206466 -0.475005247073 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.165995946323 -2.188105820160 -0.475016335604 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1602545873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670899138 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.64959 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 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 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 1 1 C 1S 0.15872 -0.30148 0.02470 -0.05302 0.18336 2 1PX -0.06582 0.07872 -0.01580 0.01935 -0.07484 3 1PY 0.03798 -0.07248 -0.01996 -0.01588 -0.13852 4 1PZ 0.02872 -0.04317 0.00574 0.04643 0.03711 5 2 C 1S 0.15872 -0.30148 -0.02470 -0.05302 -0.18338 6 1PX -0.06581 0.07872 0.01580 0.01935 0.07484 7 1PY -0.03798 0.07248 -0.01996 0.01588 -0.13851 8 1PZ 0.02871 -0.04317 -0.00574 0.04643 -0.03711 9 3 C 1S 0.22618 -0.27804 -0.10809 0.00089 -0.43371 10 1PX -0.03588 -0.04891 0.04216 0.05325 -0.00447 11 1PY -0.07653 0.08330 -0.00675 -0.00026 -0.02853 12 1PZ -0.00668 0.00093 0.00814 0.16296 0.00332 13 4 C 1S 0.17757 -0.22203 -0.04503 0.36671 -0.20642 14 1PX -0.01154 -0.02571 0.00825 0.00629 -0.00771 15 1PY -0.03041 0.03665 -0.02681 -0.07176 -0.12068 16 1PZ -0.06271 0.06945 0.02132 0.04220 0.07921 17 5 C 1S 0.17757 -0.22203 0.04503 0.36671 0.20643 18 1PX -0.01154 -0.02571 -0.00825 0.00629 0.00771 19 1PY 0.03042 -0.03665 -0.02681 0.07176 -0.12067 20 1PZ -0.06271 0.06944 -0.02132 0.04221 -0.07922 21 6 C 1S 0.22618 -0.27804 0.10809 0.00089 0.43371 22 1PX -0.03588 -0.04891 -0.04217 0.05325 0.00447 23 1PY 0.07653 -0.08330 -0.00675 0.00025 -0.02853 24 1PZ -0.00668 0.00092 -0.00814 0.16296 -0.00332 25 7 H 1S 0.04029 -0.08884 0.01122 -0.02121 0.09241 26 8 H 1S 0.04029 -0.08884 -0.01122 -0.02121 -0.09242 27 9 H 1S 0.06974 -0.08768 -0.05275 0.00072 -0.20925 28 10 H 1S 0.05882 -0.08883 -0.01681 0.16873 -0.09726 29 11 H 1S 0.05881 -0.08883 0.01681 0.16872 0.09727 30 12 H 1S 0.06974 -0.08768 0.05275 0.00072 0.20925 31 13 H 1S 0.07575 -0.06720 0.02817 0.16543 0.09407 32 14 H 1S 0.07575 -0.06720 -0.02817 0.16543 -0.09406 33 15 C 1S 0.26311 0.27564 0.00000 0.31767 0.00000 34 1PX 0.13099 0.08000 0.00000 -0.02951 0.00000 35 1PY 0.00000 0.00000 -0.25335 0.00000 0.12554 36 1PZ -0.08675 -0.08823 0.00000 0.03515 0.00000 37 16 C 1S 0.33314 -0.04953 0.18546 -0.33073 0.17850 38 1PX -0.05369 -0.18267 -0.11154 0.00940 0.11432 39 1PY 0.06842 -0.00081 -0.10313 -0.04507 -0.10160 40 1PZ 0.08291 0.00671 0.06883 0.06396 0.02698 41 17 C 1S 0.33314 -0.04952 -0.18546 -0.33073 -0.17850 42 1PX -0.05369 -0.18267 0.11154 0.00940 -0.11432 43 1PY -0.06842 0.00081 -0.10313 0.04507 -0.10160 44 1PZ 0.08291 0.00671 -0.06883 0.06397 -0.02698 45 18 H 1S 0.09576 0.08290 0.00000 0.16471 0.00000 46 19 H 1S 0.10452 -0.02304 0.07340 -0.16558 0.08715 47 20 H 1S 0.10452 -0.02304 -0.07340 -0.16558 -0.08715 48 21 H 1S 0.07361 0.09702 0.00000 0.14699 0.00000 49 22 O 1S 0.36497 0.34139 -0.60490 0.01338 0.18658 50 1PX 0.08424 -0.02049 -0.07598 -0.16546 -0.08843 51 1PY -0.16355 -0.13490 0.08044 -0.05594 -0.04193 52 1PZ -0.00335 0.01634 0.00605 0.13309 0.03566 53 23 O 1S 0.36497 0.34138 0.60491 0.01337 -0.18657 54 1PX 0.08424 -0.02050 0.07598 -0.16546 0.08843 55 1PY 0.16355 0.13490 0.08044 0.05594 -0.04193 56 1PZ -0.00335 0.01634 -0.00606 0.13309 -0.03567 6 7 8 9 10 O O O O O Eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 1 1 C 1S 0.43780 -0.16341 -0.06948 -0.11524 -0.31714 2 1PX 0.04552 -0.09080 -0.00621 -0.15241 -0.00229 3 1PY 0.14778 -0.06982 0.05097 -0.16635 0.22808 4 1PZ -0.03039 0.00205 -0.03046 0.08165 0.01671 5 2 C 1S 0.43779 -0.16341 0.06948 -0.11523 0.31714 6 1PX 0.04552 -0.09080 0.00622 -0.15241 0.00229 7 1PY -0.14778 0.06982 0.05096 0.16634 0.22808 8 1PZ -0.03040 0.00205 0.03047 0.08166 -0.01670 9 3 C 1S -0.02404 0.07921 0.05791 0.34801 0.07222 10 1PX 0.14722 -0.08017 0.13231 0.00758 0.18175 11 1PY -0.02458 -0.01648 0.00836 0.12770 0.00443 12 1PZ -0.09191 -0.06779 0.16773 -0.00994 -0.19173 13 4 C 1S -0.25216 -0.09762 0.24781 -0.15299 -0.28974 14 1PX 0.03825 -0.03835 0.02397 0.01029 0.03725 15 1PY 0.04215 0.02412 0.13490 0.13142 -0.15406 16 1PZ -0.02648 -0.04439 0.00706 -0.17882 -0.04865 17 5 C 1S -0.25216 -0.09763 -0.24781 -0.15298 0.28974 18 1PX 0.03825 -0.03835 -0.02397 0.01029 -0.03725 19 1PY -0.04215 -0.02412 0.13490 -0.13142 -0.15406 20 1PZ -0.02648 -0.04439 -0.00706 -0.17882 0.04864 21 6 C 1S -0.02403 0.07921 -0.05791 0.34801 -0.07223 22 1PX 0.14722 -0.08017 -0.13232 0.00758 -0.18175 23 1PY 0.02459 0.01649 0.00836 -0.12769 0.00442 24 1PZ -0.09191 -0.06779 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H 1S 0.85345 27 9 H 1S 0.86011 28 10 H 1S 0.86614 29 11 H 1S 0.86614 30 12 H 1S 0.86011 31 13 H 1S 0.85914 32 14 H 1S 0.85914 33 15 C 1S 1.11995 34 1PX 0.97690 35 1PY 0.68478 36 1PZ 0.98893 37 16 C 1S 1.12716 38 1PX 0.80610 39 1PY 0.96568 40 1PZ 0.99842 41 17 C 1S 1.12716 42 1PX 0.80610 43 1PY 0.96569 44 1PZ 0.99842 45 18 H 1S 0.88848 46 19 H 1S 0.86226 47 20 H 1S 0.86225 48 21 H 1S 0.86773 49 22 O 1S 1.85792 50 1PX 1.41722 51 1PY 1.42856 52 1PZ 1.78317 53 23 O 1S 1.85792 54 1PX 1.41723 55 1PY 1.42856 56 1PZ 1.78316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256640 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122136 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859142 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770559 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897359 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897359 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888476 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862256 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862255 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867728 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486872 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486874 Mulliken charges: 1 1 C -0.172514 2 C -0.172514 3 C -0.122137 4 C -0.256640 5 C -0.256640 6 C -0.122136 7 H 0.146547 8 H 0.146547 9 H 0.139889 10 H 0.133865 11 H 0.133865 12 H 0.139889 13 H 0.140859 14 H 0.140858 15 C 0.229441 16 C 0.102641 17 C 0.102641 18 H 0.111524 19 H 0.137744 20 H 0.137745 21 H 0.132272 22 O -0.486872 23 O -0.486874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017752 4 C 0.018083 5 C 0.018084 6 C 0.017752 15 C 0.473237 16 C 0.240385 17 C 0.240386 22 O -0.486872 23 O -0.486874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5999 Y= 0.0000 Z= 0.4170 Tot= 1.6534 N-N= 3.891602545873D+02 E-N=-7.018774002124D+02 KE=-3.769771015465D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162132 -1.094518 2 O -1.105246 -1.058913 3 O -1.046785 -0.881935 4 O -0.970553 -0.983877 5 O -0.959393 -0.976112 6 O -0.949809 -0.960187 7 O -0.858981 -0.813196 8 O -0.807058 -0.777690 9 O -0.773761 -0.781760 10 O -0.761318 -0.785817 11 O -0.664971 -0.657198 12 O -0.649587 -0.635081 13 O -0.636072 -0.623965 14 O -0.615146 -0.556198 15 O -0.565823 -0.554680 16 O -0.562377 -0.550272 17 O -0.556101 -0.522098 18 O -0.518212 -0.488735 19 O -0.517988 -0.521247 20 O -0.502782 -0.525087 21 O -0.492132 -0.458995 22 O -0.487804 -0.515539 23 O -0.470397 -0.350166 24 O -0.469460 -0.462481 25 O -0.436435 -0.439600 26 O -0.414161 -0.436397 27 O -0.413779 -0.433925 28 O -0.381314 -0.379829 29 O -0.380574 -0.322353 30 O -0.356220 -0.301004 31 V 0.028520 -0.286035 32 V 0.059951 -0.202166 33 V 0.080318 -0.165601 34 V 0.111042 -0.172426 35 V 0.121967 -0.226935 36 V 0.125420 -0.213526 37 V 0.134082 -0.204847 38 V 0.139400 -0.229743 39 V 0.144771 -0.210366 40 V 0.146751 -0.197020 41 V 0.154365 -0.242802 42 V 0.165585 -0.116697 43 V 0.174550 -0.234499 44 V 0.185981 -0.276690 45 V 0.192462 -0.270828 46 V 0.195949 -0.250347 47 V 0.202034 -0.273165 48 V 0.202891 -0.250418 49 V 0.205081 -0.251823 50 V 0.209089 -0.272243 51 V 0.221513 -0.255643 52 V 0.222245 -0.252627 53 V 0.223388 -0.246668 54 V 0.224593 -0.216142 55 V 0.233827 -0.269822 56 V 0.234281 -0.279184 Total kinetic energy from orbitals=-3.769771015465D+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 -0.000000771 -0.000000780 0.000008948 2 6 -0.000001126 0.000000575 0.000009059 3 6 -0.000006616 0.000000665 -0.000002306 4 6 0.000004985 0.000003351 0.000000440 5 6 0.000005568 -0.000003613 0.000000440 6 6 -0.000007258 0.000000324 -0.000001795 7 1 -0.000002110 0.000001225 0.000002403 8 1 -0.000002037 -0.000001175 0.000002394 9 1 0.000000028 -0.000000772 0.000000038 10 1 -0.000000647 -0.000000139 0.000000079 11 1 -0.000000908 0.000000366 -0.000000106 12 1 -0.000000038 0.000000398 -0.000000065 13 1 -0.000005944 -0.000000156 0.000001732 14 1 -0.000005601 0.000000142 0.000001626 15 6 0.000005490 -0.000000317 -0.000019813 16 6 -0.000029042 -0.000008167 -0.000012704 17 6 -0.000029574 0.000007637 -0.000013130 18 1 -0.000034443 -0.000000062 -0.000361537 19 1 0.000003533 0.000003670 -0.000000203 20 1 0.000003545 -0.000003622 0.000000113 21 1 0.000366332 -0.000000116 0.000086317 22 8 -0.000131563 -0.000210252 0.000149066 23 8 -0.000131803 0.000210820 0.000149001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366332 RMS 0.000080253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376067 RMS 0.000054204 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 0.03629 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 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 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27807 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33671 Eigenvalues --- 0.33712 0.36130 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-1.43453294D-06 EMin= 3.62554463D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046971 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 0.00001 0.00000 -0.00001 -0.00001 2.53608 R2 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86812 R3 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86812 R5 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R6 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R7 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R9 2.91801 -0.00001 0.00000 0.00002 0.00002 2.91803 R10 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R11 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R12 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R13 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 R14 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R17 2.07818 -0.00036 0.00000 -0.00107 -0.00107 2.07711 R18 2.07888 -0.00038 0.00000 -0.00112 -0.00112 2.07777 R19 2.71915 -0.00027 0.00000 -0.00076 -0.00076 2.71839 R20 2.71915 -0.00027 0.00000 -0.00076 -0.00076 2.71839 R21 2.94318 -0.00004 0.00000 0.00002 0.00002 2.94320 R22 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 R23 2.72837 -0.00004 0.00000 -0.00008 -0.00008 2.72829 R24 2.09159 0.00000 0.00000 -0.00001 -0.00001 2.09159 R25 2.72837 -0.00004 0.00000 -0.00008 -0.00008 2.72829 A1 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A4 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A7 1.87398 0.00000 0.00000 -0.00003 -0.00003 1.87395 A8 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A9 1.84534 0.00000 0.00000 0.00009 0.00009 1.84543 A10 1.93128 -0.00001 0.00000 -0.00001 -0.00001 1.93128 A11 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A12 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A13 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91981 A14 1.91161 0.00000 0.00000 0.00002 0.00002 1.91162 A15 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A16 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A17 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93615 A18 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 A19 1.91981 0.00000 0.00000 -0.00001 -0.00001 1.91981 A20 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A21 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93616 A22 1.91161 0.00000 0.00000 0.00001 0.00001 1.91162 A23 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A24 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 A25 1.87398 0.00000 0.00000 -0.00003 -0.00003 1.87395 A26 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A27 1.84534 0.00000 0.00000 0.00009 0.00009 1.84543 A28 1.93128 -0.00001 0.00000 0.00000 0.00000 1.93128 A29 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A30 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A31 2.01657 0.00002 0.00000 0.00015 0.00015 2.01672 A32 1.91205 -0.00003 0.00000 -0.00014 -0.00014 1.91190 A33 1.91205 -0.00004 0.00000 -0.00015 -0.00015 1.91190 A34 1.87355 -0.00004 0.00000 -0.00011 -0.00011 1.87344 A35 1.87355 -0.00004 0.00000 -0.00011 -0.00011 1.87344 A36 1.87034 0.00014 0.00000 0.00038 0.00038 1.87073 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 0.00006 0.00006 1.99175 A41 1.83653 -0.00003 0.00000 -0.00011 -0.00011 1.83642 A42 1.81441 0.00002 0.00000 0.00016 0.00016 1.81457 A43 1.91454 0.00001 0.00000 0.00000 0.00000 1.91454 A44 1.95088 0.00000 0.00000 0.00012 0.00012 1.95101 A45 1.95098 0.00000 0.00000 -0.00025 -0.00025 1.95073 A46 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A47 1.83653 -0.00003 0.00000 -0.00011 -0.00011 1.83642 A48 1.81441 0.00002 0.00000 0.00016 0.00016 1.81457 A49 1.91078 -0.00004 0.00000 -0.00017 -0.00017 1.91061 A50 1.91078 -0.00004 0.00000 -0.00017 -0.00017 1.91061 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12522 0.00000 0.00000 -0.00003 -0.00003 3.12519 D3 -3.12522 0.00000 0.00000 0.00004 0.00004 -3.12519 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00377 0.00000 0.00000 -0.00003 -0.00003 -1.00380 D6 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D7 1.03112 0.00000 0.00000 -0.00006 -0.00006 1.03106 D8 2.12269 0.00000 0.00000 -0.00006 -0.00006 2.12264 D9 -0.01336 0.00000 0.00000 -0.00003 -0.00003 -0.01340 D10 -2.12559 0.00000 0.00000 -0.00009 -0.00009 -2.12569 D11 1.00378 0.00000 0.00000 0.00002 0.00002 1.00380 D12 3.13984 0.00000 0.00000 0.00000 0.00000 3.13983 D13 -1.03113 0.00000 0.00000 0.00006 0.00006 -1.03106 D14 -2.12269 0.00000 0.00000 0.00006 0.00006 -2.12263 D15 0.01337 0.00000 0.00000 0.00003 0.00003 0.01340 D16 2.12559 0.00000 0.00000 0.00010 0.00010 2.12569 D17 -0.95493 0.00000 0.00000 -0.00002 -0.00002 -0.95495 D18 1.16879 0.00000 0.00000 0.00000 0.00000 1.16879 D19 -3.08423 0.00000 0.00000 0.00002 0.00002 -3.08421 D20 -3.11773 -0.00001 0.00000 0.00000 0.00000 -3.11773 D21 -0.99400 0.00000 0.00000 0.00002 0.00002 -0.99398 D22 1.03617 0.00000 0.00000 0.00003 0.00003 1.03620 D23 1.03876 -0.00001 0.00000 0.00004 0.00004 1.03880 D24 -3.12070 0.00000 0.00000 0.00006 0.00006 -3.12064 D25 -1.09053 0.00000 0.00000 0.00008 0.00008 -1.09045 D26 0.97663 0.00000 0.00000 -0.00007 -0.00007 0.97656 D27 -1.25063 -0.00001 0.00000 -0.00025 -0.00025 -1.25088 D28 3.00685 -0.00003 0.00000 -0.00036 -0.00036 3.00648 D29 -1.03553 0.00000 0.00000 -0.00005 -0.00005 -1.03558 D30 3.02040 0.00000 0.00000 -0.00023 -0.00023 3.02017 D31 0.99469 -0.00003 0.00000 -0.00034 -0.00034 0.99435 D32 3.11894 0.00001 0.00000 -0.00001 -0.00001 3.11893 D33 0.89168 0.00000 0.00000 -0.00018 -0.00018 0.89150 D34 -1.13402 -0.00002 0.00000 -0.00030 -0.00030 -1.13432 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.11317 0.00000 0.00000 0.00003 0.00003 2.11320 D37 -2.11182 0.00000 0.00000 0.00003 0.00003 -2.11179 D38 -2.11318 0.00000 0.00000 -0.00002 -0.00002 -2.11320 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.05818 0.00000 0.00000 0.00001 0.00001 2.05820 D41 2.11182 0.00000 0.00000 -0.00002 -0.00002 2.11179 D42 -2.05819 0.00000 0.00000 0.00000 0.00000 -2.05819 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D44 0.95494 0.00000 0.00000 0.00001 0.00001 0.95495 D45 3.11773 0.00001 0.00000 -0.00001 -0.00001 3.11772 D46 -1.03876 0.00001 0.00000 -0.00005 -0.00005 -1.03881 D47 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16879 D48 0.99400 0.00000 0.00000 -0.00003 -0.00003 0.99398 D49 3.12070 0.00000 0.00000 -0.00007 -0.00007 3.12063 D50 3.08423 0.00000 0.00000 -0.00002 -0.00002 3.08421 D51 -1.03616 0.00000 0.00000 -0.00004 -0.00004 -1.03620 D52 1.09053 0.00000 0.00000 -0.00008 -0.00008 1.09045 D53 -0.97660 0.00000 0.00000 0.00005 0.00005 -0.97655 D54 1.25066 0.00001 0.00000 0.00023 0.00023 1.25089 D55 -3.00682 0.00003 0.00000 0.00034 0.00034 -3.00648 D56 1.03555 0.00000 0.00000 0.00004 0.00004 1.03559 D57 -3.02037 0.00000 0.00000 0.00021 0.00021 -3.02016 D58 -0.99467 0.00003 0.00000 0.00033 0.00033 -0.99434 D59 -3.11892 -0.00001 0.00000 -0.00001 -0.00001 -3.11893 D60 -0.89166 0.00000 0.00000 0.00017 0.00017 -0.89149 D61 1.13405 0.00002 0.00000 0.00028 0.00028 1.13433 D62 1.75119 0.00000 0.00000 -0.00056 -0.00056 1.75063 D63 -2.32981 -0.00002 0.00000 -0.00054 -0.00054 -2.33034 D64 -0.32184 -0.00002 0.00000 -0.00052 -0.00052 -0.32236 D65 -1.75120 0.00000 0.00000 0.00056 0.00056 -1.75064 D66 2.32979 0.00002 0.00000 0.00054 0.00054 2.33034 D67 0.32183 0.00002 0.00000 0.00053 0.00053 0.32236 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.20428 0.00001 0.00000 0.00023 0.00023 2.20451 D70 -2.10126 0.00002 0.00000 0.00038 0.00038 -2.10087 D71 -2.20431 -0.00001 0.00000 -0.00020 -0.00020 -2.20452 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 1.97763 0.00001 0.00000 0.00017 0.00017 1.97780 D74 2.10122 -0.00002 0.00000 -0.00036 -0.00036 2.10086 D75 -1.97767 -0.00001 0.00000 -0.00014 -0.00014 -1.97781 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.88119 0.00000 0.00000 -0.00047 -0.00047 1.88072 D78 -0.19585 0.00001 0.00000 -0.00027 -0.00027 -0.19611 D79 -2.29483 0.00001 0.00000 -0.00036 -0.00036 -2.29519 D80 -1.88116 0.00000 0.00000 0.00045 0.00045 -1.88071 D81 0.19588 -0.00001 0.00000 0.00025 0.00025 0.19613 D82 2.29487 -0.00001 0.00000 0.00034 0.00034 2.29521 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003334 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-7.172743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435936 -0.128205 0.000146 2 6 0 -1.436036 1.213831 0.000500 3 6 0 -2.654862 1.844922 0.648374 4 6 0 -2.732700 1.314239 2.103362 5 6 0 -2.732587 -0.229918 2.102954 6 6 0 -2.654668 -0.759820 0.647685 7 1 0 -0.661357 -0.765354 -0.395481 8 1 0 -0.661552 1.851304 -0.394791 9 1 0 -2.629573 2.951712 0.637210 10 1 0 -1.877381 1.701334 2.683468 11 1 0 -1.877212 -0.617194 2.682857 12 1 0 -2.629214 -1.866600 0.635935 13 1 0 -3.644206 -0.624836 2.586219 14 1 0 -3.644376 1.708767 2.586837 15 6 0 -5.736415 0.542217 1.059999 16 6 0 -3.877456 -0.236066 -0.155211 17 6 0 -3.877570 1.321410 -0.154801 18 1 0 -5.544436 0.541951 2.142263 19 1 0 -3.930549 -0.688089 -1.164126 20 1 0 -3.930722 1.773955 -1.163480 21 1 0 -6.795982 0.542213 0.766342 22 8 0 -5.126139 1.700152 0.463289 23 8 0 -5.125963 -0.615318 0.462693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408155 1.517746 0.000000 4 C 2.861076 2.472538 1.550700 0.000000 5 C 2.472538 2.861078 2.535113 1.544157 0.000000 6 C 1.517745 2.408155 2.604742 2.535114 1.550701 7 H 1.078171 2.161968 3.446337 3.854787 3.289204 8 H 2.161968 1.078171 2.249782 3.289203 3.854789 9 H 3.364002 2.202308 1.107136 2.200353 3.504538 10 H 3.277546 2.762384 2.183278 1.103602 2.190458 11 H 2.762385 3.277549 3.287229 2.190458 1.103602 12 H 2.202307 3.364002 3.711631 3.504538 2.200354 13 H 3.436694 3.865573 3.291466 2.196362 1.104788 14 H 3.865572 3.436695 2.180669 1.104788 2.196361 15 C 4.479607 4.479605 3.370822 3.272144 3.272145 16 C 2.448834 2.843761 2.543815 2.969017 2.531811 17 C 2.843760 2.448832 1.553760 2.531814 2.969017 18 H 4.681618 4.681615 3.504151 2.916128 2.916132 19 H 2.809287 3.346079 3.365809 4.015050 3.509821 20 H 3.346072 2.809279 2.217131 3.509822 4.015049 21 H 5.455878 5.455878 4.342791 4.346712 4.346711 22 O 4.144272 3.750672 2.482423 2.926998 3.484646 23 O 3.750670 4.144269 3.491933 3.484636 2.926985 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446337 2.616659 0.000000 9 H 3.711632 4.330925 2.479724 0.000000 10 H 3.287228 4.128341 3.313067 2.513247 0.000000 11 H 2.183278 3.313068 4.128344 4.181843 2.318529 12 H 1.107135 2.479722 4.330924 4.818313 4.181842 13 H 2.180669 4.219914 4.890185 4.197596 2.922704 14 H 3.291467 4.890185 4.219913 2.525032 1.769651 15 C 3.370826 5.439153 5.439150 3.954350 4.344117 16 C 1.553760 3.268205 3.841425 3.513840 3.976420 17 C 2.543815 3.841424 3.268203 2.200605 3.492975 18 H 3.504159 5.656293 5.656289 4.070449 3.883860 19 H 2.217132 3.359226 4.210312 4.264445 4.972808 20 H 3.365806 4.210304 3.359217 2.514475 4.361249 21 H 4.342793 6.379121 6.379120 4.814698 5.404772 22 O 3.491938 5.172087 4.548811 2.798123 3.934924 23 O 2.482419 4.548811 5.172085 4.357306 4.566399 11 12 13 14 15 11 H 0.000000 12 H 2.513247 0.000000 13 H 1.769651 2.525034 0.000000 14 H 2.922702 4.197598 2.333603 0.000000 15 C 4.344117 3.954356 2.840546 2.840546 0.000000 16 C 3.492973 2.200605 2.778666 3.369797 2.353336 17 C 3.976421 3.513839 3.369796 2.778670 2.353335 18 H 3.883863 4.070462 2.273624 2.273617 1.099159 19 H 4.361249 2.514475 3.761792 4.460553 3.117938 20 H 4.972806 4.264441 4.460552 3.761797 3.117942 21 H 5.404771 4.814701 3.821995 3.821998 1.099507 22 O 4.566410 4.357311 3.479730 2.589431 1.438510 23 O 3.934910 2.798121 2.589412 3.479721 1.438511 16 17 18 19 20 16 C 0.000000 17 C 1.557476 0.000000 18 H 2.943216 2.943213 0.000000 19 H 1.106821 2.249361 3.879411 0.000000 20 H 2.249361 1.106821 3.879412 2.462043 0.000000 21 H 3.157970 3.157971 1.859979 3.667568 3.667575 22 O 2.385517 1.443747 2.082151 3.127556 2.020110 23 O 1.443748 2.385518 2.082149 2.020111 3.127564 21 22 23 21 H 0.000000 22 O 2.054516 0.000000 23 O 2.054518 2.315469 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021300 -0.671011 -0.658977 2 6 0 2.021298 0.671025 -0.658969 3 6 0 0.792991 1.302371 -0.029513 4 6 0 0.693413 0.772068 1.424287 5 6 0 0.693413 -0.772088 1.424276 6 6 0 0.792994 -1.302370 -0.029532 7 1 0 2.801647 -1.308319 -1.042841 8 1 0 2.801643 1.308340 -1.042824 9 1 0 0.818528 2.409157 -0.040582 10 1 0 1.540011 1.159251 2.016991 11 1 0 1.540011 -1.159278 2.016976 12 1 0 0.818536 -2.409156 -0.040617 13 1 0 -0.225346 -1.166815 1.893988 14 1 0 -0.225345 1.166788 1.894006 15 6 0 -2.294461 -0.000001 0.336424 16 6 0 -0.417638 -0.778733 -0.850716 17 6 0 -0.417638 0.778743 -0.850707 18 1 0 -2.118651 -0.000003 1.421431 19 1 0 -0.455707 -1.231011 -1.860195 20 1 0 -0.455701 1.231032 -1.860182 21 1 0 -3.349528 -0.000003 0.026991 22 8 0 -1.675261 1.157735 -0.251411 23 8 0 -1.675255 -1.157735 -0.251412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949032 1.1849589 1.0822307 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 389.1834259529 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\gcw114\Desktop\2017comlab\ex2_exo_pm6_product_opt_01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000047 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671572638 A.U. after 8 cycles NFock= 7 Conv=0.68D-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 0.000001351 -0.000004778 0.000003153 2 6 0.000001260 0.000004799 0.000003682 3 6 0.000009267 0.000001940 -0.000003911 4 6 0.000010428 -0.000000792 0.000005885 5 6 0.000010878 0.000000574 0.000005714 6 6 0.000009221 -0.000001641 -0.000003422 7 1 0.000000419 -0.000000001 -0.000000082 8 1 0.000000422 0.000000052 -0.000000148 9 1 -0.000000115 0.000000364 -0.000000834 10 1 -0.000001137 -0.000000987 -0.000001210 11 1 -0.000001216 0.000000998 -0.000001232 12 1 -0.000000155 -0.000000525 -0.000000759 13 1 0.000000247 -0.000002834 0.000004116 14 1 0.000000279 0.000002838 0.000004138 15 6 -0.000100223 -0.000000158 0.000060680 16 6 0.000037366 -0.000029475 -0.000034243 17 6 0.000037328 0.000029334 -0.000034668 18 1 -0.000017819 0.000000111 -0.000025763 19 1 0.000002706 0.000004909 0.000007995 20 1 0.000002671 -0.000004953 0.000008038 21 1 0.000030312 -0.000000019 0.000026491 22 8 -0.000016675 0.000035133 -0.000011554 23 8 -0.000016815 -0.000034890 -0.000012069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100223 RMS 0.000019905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061881 RMS 0.000012199 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= -6.74D-07 DEPred=-7.17D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.85D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01263 0.01617 Eigenvalues --- 0.01886 0.01903 0.02747 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04379 0.04909 0.04963 Eigenvalues --- 0.05169 0.05228 0.05519 0.06857 0.07161 Eigenvalues --- 0.07701 0.07770 0.07850 0.07851 0.08374 Eigenvalues --- 0.08468 0.08755 0.09520 0.10114 0.10365 Eigenvalues --- 0.11509 0.11977 0.12049 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20933 0.23773 0.24148 Eigenvalues --- 0.25365 0.25787 0.27044 0.27693 0.27807 Eigenvalues --- 0.29491 0.29998 0.32905 0.32905 0.32939 Eigenvalues --- 0.32969 0.33159 0.33161 0.33287 0.33288 Eigenvalues --- 0.33697 0.36129 0.36216 0.36216 0.36741 Eigenvalues --- 0.39320 0.45219 0.50937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.07388756D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94217 0.05783 Iteration 1 RMS(Cart)= 0.00017289 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 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R2 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R5 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R6 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R7 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R9 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R10 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R11 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R12 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R13 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R14 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R17 2.07711 -0.00003 0.00006 -0.00020 -0.00013 2.07698 R18 2.07777 -0.00004 0.00006 -0.00022 -0.00016 2.07761 R19 2.71839 0.00006 0.00004 0.00006 0.00010 2.71849 R20 2.71839 0.00006 0.00004 0.00006 0.00010 2.71849 R21 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R22 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R23 2.72829 0.00006 0.00000 0.00014 0.00014 2.72843 R24 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R25 2.72829 0.00006 0.00000 0.00014 0.00014 2.72843 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A4 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A7 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A8 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A9 1.84543 0.00000 -0.00001 -0.00001 -0.00001 1.84542 A10 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A11 1.90732 0.00001 0.00000 0.00009 0.00010 1.90742 A12 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A13 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A14 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A15 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A16 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A17 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A18 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85902 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 1.93616 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 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85902 A25 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A26 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A27 1.84543 0.00000 -0.00001 -0.00001 -0.00001 1.84542 A28 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A29 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A30 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A31 2.01672 -0.00002 -0.00001 -0.00010 -0.00011 2.01661 A32 1.91190 0.00001 0.00001 0.00001 0.00002 1.91192 A33 1.91190 0.00001 0.00001 0.00001 0.00002 1.91192 A34 1.87344 0.00002 0.00001 0.00008 0.00008 1.87352 A35 1.87344 0.00002 0.00001 0.00008 0.00008 1.87353 A36 1.87073 -0.00004 -0.00002 -0.00007 -0.00009 1.87064 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 0.00001 0.00012 0.00013 1.95086 A40 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A41 1.83642 -0.00001 0.00001 -0.00003 -0.00002 1.83639 A42 1.81457 0.00000 -0.00001 0.00000 -0.00001 1.81456 A43 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A44 1.95101 0.00000 -0.00001 -0.00003 -0.00004 1.95097 A45 1.95073 0.00002 0.00001 0.00011 0.00013 1.95086 A46 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A47 1.83642 -0.00001 0.00001 -0.00003 -0.00002 1.83639 A48 1.81457 0.00000 -0.00001 0.00000 0.00000 1.81456 A49 1.91061 0.00002 0.00001 0.00007 0.00008 1.91069 A50 1.91061 0.00002 0.00001 0.00007 0.00008 1.91069 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12519 0.00000 0.00000 -0.00001 0.00000 3.12518 D3 -3.12519 0.00000 0.00000 0.00001 0.00000 -3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D6 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D7 1.03106 0.00001 0.00000 0.00003 0.00003 1.03109 D8 2.12264 0.00000 0.00000 -0.00006 -0.00005 2.12258 D9 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D10 -2.12569 0.00000 0.00001 0.00002 0.00003 -2.12566 D11 1.00380 0.00000 0.00000 0.00005 0.00005 1.00385 D12 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D13 -1.03106 0.00000 0.00000 -0.00002 -0.00003 -1.03109 D14 -2.12263 0.00000 0.00000 0.00005 0.00005 -2.12258 D15 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D16 2.12569 0.00000 -0.00001 -0.00002 -0.00003 2.12566 D17 -0.95495 0.00000 0.00000 -0.00004 -0.00004 -0.95499 D18 1.16879 0.00000 0.00000 -0.00008 -0.00008 1.16871 D19 -3.08421 0.00000 0.00000 -0.00010 -0.00010 -3.08431 D20 -3.11773 0.00000 0.00000 0.00001 0.00001 -3.11771 D21 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D22 1.03620 0.00000 0.00000 -0.00004 -0.00004 1.03616 D23 1.03880 0.00000 0.00000 -0.00004 -0.00004 1.03876 D24 -3.12064 0.00000 0.00000 -0.00008 -0.00008 -3.12072 D25 -1.09045 0.00000 0.00000 -0.00009 -0.00009 -1.09055 D26 0.97656 0.00000 0.00000 0.00001 0.00001 0.97657 D27 -1.25088 0.00000 0.00001 0.00009 0.00010 -1.25078 D28 3.00648 0.00000 0.00002 0.00003 0.00005 3.00653 D29 -1.03558 0.00000 0.00000 0.00005 0.00005 -1.03553 D30 3.02017 0.00001 0.00001 0.00012 0.00014 3.02030 D31 0.99435 0.00000 0.00002 0.00007 0.00009 0.99443 D32 3.11893 0.00000 0.00000 -0.00001 -0.00001 3.11892 D33 0.89150 0.00000 0.00001 0.00007 0.00008 0.89157 D34 -1.13432 0.00000 0.00002 0.00001 0.00003 -1.13430 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11320 0.00000 0.00000 -0.00004 -0.00004 2.11316 D37 -2.11179 0.00000 0.00000 -0.00006 -0.00006 -2.11185 D38 -2.11320 0.00000 0.00000 0.00004 0.00004 -2.11316 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05818 D41 2.11179 0.00000 0.00000 0.00006 0.00006 2.11185 D42 -2.05819 0.00000 0.00000 0.00002 0.00002 -2.05818 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95495 0.00000 0.00000 0.00004 0.00004 0.95499 D45 3.11772 0.00000 0.00000 -0.00001 -0.00001 3.11771 D46 -1.03881 0.00000 0.00000 0.00004 0.00004 -1.03876 D47 -1.16879 0.00000 0.00000 0.00008 0.00008 -1.16871 D48 0.99398 0.00000 0.00000 0.00003 0.00003 0.99401 D49 3.12063 0.00000 0.00000 0.00008 0.00008 3.12072 D50 3.08421 0.00000 0.00000 0.00010 0.00010 3.08431 D51 -1.03620 0.00000 0.00000 0.00004 0.00004 -1.03616 D52 1.09045 0.00000 0.00000 0.00009 0.00010 1.09055 D53 -0.97655 0.00000 0.00000 -0.00001 -0.00002 -0.97657 D54 1.25089 0.00000 -0.00001 -0.00009 -0.00010 1.25078 D55 -3.00648 0.00000 -0.00002 -0.00003 -0.00005 -3.00653 D56 1.03559 0.00000 0.00000 -0.00005 -0.00005 1.03553 D57 -3.02016 -0.00001 -0.00001 -0.00013 -0.00014 -3.02030 D58 -0.99434 0.00000 -0.00002 -0.00007 -0.00009 -0.99443 D59 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D60 -0.89149 0.00000 -0.00001 -0.00007 -0.00008 -0.89157 D61 1.13433 0.00000 -0.00002 -0.00001 -0.00003 1.13430 D62 1.75063 0.00000 0.00003 0.00004 0.00007 1.75070 D63 -2.33034 0.00000 0.00003 -0.00003 0.00000 -2.33035 D64 -0.32236 0.00001 0.00003 0.00006 0.00009 -0.32227 D65 -1.75064 0.00000 -0.00003 -0.00003 -0.00007 -1.75071 D66 2.33034 0.00000 -0.00003 0.00004 0.00001 2.33034 D67 0.32236 -0.00001 -0.00003 -0.00006 -0.00009 0.32227 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.20451 -0.00001 -0.00001 -0.00008 -0.00009 2.20441 D70 -2.10087 -0.00001 -0.00002 -0.00011 -0.00013 -2.10100 D71 -2.20452 0.00001 0.00001 0.00008 0.00010 -2.20442 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97780 -0.00001 -0.00001 -0.00002 -0.00003 1.97776 D74 2.10086 0.00001 0.00002 0.00011 0.00013 2.10100 D75 -1.97781 0.00001 0.00001 0.00003 0.00004 -1.97777 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.88072 0.00000 0.00003 0.00005 0.00007 1.88079 D78 -0.19611 0.00000 0.00002 0.00002 0.00004 -0.19607 D79 -2.29519 0.00000 0.00002 0.00007 0.00009 -2.29510 D80 -1.88071 0.00000 -0.00003 -0.00005 -0.00008 -1.88078 D81 0.19613 0.00000 -0.00001 -0.00003 -0.00005 0.19608 D82 2.29521 0.00000 -0.00002 -0.00008 -0.00010 2.29511 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.893326D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5442 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5507 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5538 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0992 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4385 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4385 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5575 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4437 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1068 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4437 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.5811 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2354 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5811 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2354 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1771 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1432 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7352 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6539 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2817 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4622 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9969 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5279 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2578 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.5386 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9335 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5148 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9969 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.5386 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9335 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5278 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2578 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5148 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3693 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1432 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7353 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.654 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2815 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4622 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5495 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5441 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5439 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3403 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3404 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1848 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6948 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7847 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7683 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.119 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.219 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9672 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6948 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7845 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.7686 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.119 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.219 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9671 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4698 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.06 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.06 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5136 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.8994 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0754 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6181 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7677 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.7929 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5135 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.8992 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.618 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7677 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.7929 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7149 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9668 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.7123 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6326 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.951 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.37 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.5189 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -178.7994 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -62.4784 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9525 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6702 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2589 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3343 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0429 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.972 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7017 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.079 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9919 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.0775 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.9967 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.0773 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.9259 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.9969 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.9257 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7147 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6325 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.5192 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9669 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 56.9508 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.7992 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.7121 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3701 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 62.4782 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9522 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6707 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.2584 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3347 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0425 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.9716 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7015 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0786 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9923 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.3036 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5189 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.4701 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.3042 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.5185 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4697 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0002 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3089 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3713 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3095 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3195 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3705 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3204 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0006 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.7573 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2365 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.5049 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.7565 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2374 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 131.5057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435936 -0.128205 0.000146 2 6 0 -1.436036 1.213831 0.000500 3 6 0 -2.654862 1.844922 0.648374 4 6 0 -2.732700 1.314239 2.103362 5 6 0 -2.732587 -0.229918 2.102954 6 6 0 -2.654668 -0.759820 0.647685 7 1 0 -0.661357 -0.765354 -0.395481 8 1 0 -0.661552 1.851304 -0.394791 9 1 0 -2.629573 2.951712 0.637210 10 1 0 -1.877381 1.701334 2.683468 11 1 0 -1.877212 -0.617194 2.682857 12 1 0 -2.629214 -1.866600 0.635935 13 1 0 -3.644206 -0.624836 2.586219 14 1 0 -3.644376 1.708767 2.586837 15 6 0 -5.736415 0.542217 1.059999 16 6 0 -3.877456 -0.236066 -0.155211 17 6 0 -3.877570 1.321410 -0.154801 18 1 0 -5.544436 0.541951 2.142263 19 1 0 -3.930549 -0.688089 -1.164126 20 1 0 -3.930722 1.773955 -1.163480 21 1 0 -6.795982 0.542213 0.766342 22 8 0 -5.126139 1.700152 0.463289 23 8 0 -5.125963 -0.615318 0.462693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408155 1.517746 0.000000 4 C 2.861076 2.472538 1.550700 0.000000 5 C 2.472538 2.861078 2.535113 1.544157 0.000000 6 C 1.517745 2.408155 2.604742 2.535114 1.550701 7 H 1.078171 2.161968 3.446337 3.854787 3.289204 8 H 2.161968 1.078171 2.249782 3.289203 3.854789 9 H 3.364002 2.202308 1.107136 2.200353 3.504538 10 H 3.277546 2.762384 2.183278 1.103602 2.190458 11 H 2.762385 3.277549 3.287229 2.190458 1.103602 12 H 2.202307 3.364002 3.711631 3.504538 2.200354 13 H 3.436694 3.865573 3.291466 2.196362 1.104788 14 H 3.865572 3.436695 2.180669 1.104788 2.196361 15 C 4.479607 4.479605 3.370822 3.272144 3.272145 16 C 2.448834 2.843761 2.543815 2.969017 2.531811 17 C 2.843760 2.448832 1.553760 2.531814 2.969017 18 H 4.681618 4.681615 3.504151 2.916128 2.916132 19 H 2.809287 3.346079 3.365809 4.015050 3.509821 20 H 3.346072 2.809279 2.217131 3.509822 4.015049 21 H 5.455878 5.455878 4.342791 4.346712 4.346711 22 O 4.144272 3.750672 2.482423 2.926998 3.484646 23 O 3.750670 4.144269 3.491933 3.484636 2.926985 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446337 2.616659 0.000000 9 H 3.711632 4.330925 2.479724 0.000000 10 H 3.287228 4.128341 3.313067 2.513247 0.000000 11 H 2.183278 3.313068 4.128344 4.181843 2.318529 12 H 1.107135 2.479722 4.330924 4.818313 4.181842 13 H 2.180669 4.219914 4.890185 4.197596 2.922704 14 H 3.291467 4.890185 4.219913 2.525032 1.769651 15 C 3.370826 5.439153 5.439150 3.954350 4.344117 16 C 1.553760 3.268205 3.841425 3.513840 3.976420 17 C 2.543815 3.841424 3.268203 2.200605 3.492975 18 H 3.504159 5.656293 5.656289 4.070449 3.883860 19 H 2.217132 3.359226 4.210312 4.264445 4.972808 20 H 3.365806 4.210304 3.359217 2.514475 4.361249 21 H 4.342793 6.379121 6.379120 4.814698 5.404772 22 O 3.491938 5.172087 4.548811 2.798123 3.934924 23 O 2.482419 4.548811 5.172085 4.357306 4.566399 11 12 13 14 15 11 H 0.000000 12 H 2.513247 0.000000 13 H 1.769651 2.525034 0.000000 14 H 2.922702 4.197598 2.333603 0.000000 15 C 4.344117 3.954356 2.840546 2.840546 0.000000 16 C 3.492973 2.200605 2.778666 3.369797 2.353336 17 C 3.976421 3.513839 3.369796 2.778670 2.353335 18 H 3.883863 4.070462 2.273624 2.273617 1.099159 19 H 4.361249 2.514475 3.761792 4.460553 3.117938 20 H 4.972806 4.264441 4.460552 3.761797 3.117942 21 H 5.404771 4.814701 3.821995 3.821998 1.099507 22 O 4.566410 4.357311 3.479730 2.589431 1.438510 23 O 3.934910 2.798121 2.589412 3.479721 1.438511 16 17 18 19 20 16 C 0.000000 17 C 1.557476 0.000000 18 H 2.943216 2.943213 0.000000 19 H 1.106821 2.249361 3.879411 0.000000 20 H 2.249361 1.106821 3.879412 2.462043 0.000000 21 H 3.157970 3.157971 1.859979 3.667568 3.667575 22 O 2.385517 1.443747 2.082151 3.127556 2.020110 23 O 1.443748 2.385518 2.082149 2.020111 3.127564 21 22 23 21 H 0.000000 22 O 2.054516 0.000000 23 O 2.054518 2.315469 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021300 -0.671011 -0.658977 2 6 0 2.021298 0.671025 -0.658969 3 6 0 0.792991 1.302371 -0.029513 4 6 0 0.693413 0.772068 1.424287 5 6 0 0.693413 -0.772088 1.424276 6 6 0 0.792994 -1.302370 -0.029532 7 1 0 2.801647 -1.308319 -1.042841 8 1 0 2.801643 1.308340 -1.042824 9 1 0 0.818528 2.409157 -0.040582 10 1 0 1.540011 1.159251 2.016991 11 1 0 1.540011 -1.159278 2.016976 12 1 0 0.818536 -2.409156 -0.040617 13 1 0 -0.225346 -1.166815 1.893988 14 1 0 -0.225345 1.166788 1.894006 15 6 0 -2.294461 -0.000001 0.336424 16 6 0 -0.417638 -0.778733 -0.850716 17 6 0 -0.417638 0.778743 -0.850707 18 1 0 -2.118651 -0.000003 1.421431 19 1 0 -0.455707 -1.231011 -1.860195 20 1 0 -0.455701 1.231032 -1.860182 21 1 0 -3.349528 -0.000003 0.026991 22 8 0 -1.675261 1.157735 -0.251411 23 8 0 -1.675255 -1.157735 -0.251412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949032 1.1849589 1.0822307 ********************************************************************** 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 -0.55612 -0.51826 -0.51800 -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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.15806 -0.30178 0.02463 -0.05156 -0.18336 2 1PX -0.06563 0.07890 -0.01577 0.01940 0.07485 3 1PY 0.03782 -0.07254 -0.01991 -0.01541 0.13851 4 1PZ 0.02860 -0.04320 0.00572 0.04633 -0.03709 5 2 C 1S 0.15806 -0.30178 -0.02464 -0.05156 0.18336 6 1PX -0.06563 0.07890 0.01577 0.01940 -0.07485 7 1PY -0.03782 0.07254 -0.01991 0.01541 0.13851 8 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 9 3 C 1S 0.22553 -0.27857 -0.10792 0.00092 0.43374 10 1PX -0.03596 -0.04878 0.04215 0.05368 0.00443 11 1PY -0.07634 0.08347 -0.00673 -0.00036 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16258 -0.00333 13 4 C 1S 0.17711 -0.22236 -0.04497 0.36579 0.20641 14 1PX -0.01159 -0.02571 0.00825 0.00637 0.00773 15 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 16 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 17 5 C 1S 0.17711 -0.22236 0.04497 0.36578 -0.20642 18 1PX -0.01159 -0.02571 -0.00825 0.00637 -0.00773 19 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 20 1PZ -0.06255 0.06959 -0.02129 0.04208 0.07922 21 6 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 22 1PX -0.03596 -0.04878 -0.04215 0.05368 -0.00443 23 1PY 0.07634 -0.08347 -0.00673 0.00036 0.02853 24 1PZ -0.00664 0.00096 -0.00812 0.16258 0.00333 25 7 H 1S 0.04010 -0.08891 0.01119 -0.02063 -0.09241 26 8 H 1S 0.04010 -0.08891 -0.01119 -0.02063 0.09241 27 9 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20926 28 10 H 1S 0.05863 -0.08893 -0.01679 0.16833 0.09726 29 11 H 1S 0.05863 -0.08893 0.01679 0.16833 -0.09726 30 12 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20927 31 13 H 1S 0.07564 -0.06732 0.02815 0.16500 -0.09406 32 14 H 1S 0.07564 -0.06732 -0.02815 0.16500 0.09406 33 15 C 1S 0.26412 0.27543 0.00000 0.31870 0.00000 34 1PX 0.13119 0.07958 0.00000 -0.02987 0.00000 35 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12556 36 1PZ -0.08701 -0.08809 0.00000 0.03538 0.00000 37 16 C 1S 0.33286 -0.05051 0.18532 -0.33128 -0.17864 38 1PX -0.05408 -0.18247 -0.11155 0.00976 -0.11423 39 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 40 1PZ 0.08299 0.00652 0.06885 0.06380 -0.02702 41 17 C 1S 0.33286 -0.05051 -0.18532 -0.33128 0.17864 42 1PX -0.05408 -0.18247 0.11155 0.00977 0.11423 43 1PY -0.06842 0.00096 -0.10303 0.04503 0.10168 44 1PZ 0.08299 0.00652 -0.06885 0.06380 0.02702 45 18 H 1S 0.09621 0.08287 0.00000 0.16530 0.00000 46 19 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 47 20 H 1S 0.10436 -0.02338 -0.07331 -0.16575 0.08721 48 21 H 1S 0.07401 0.09709 0.00000 0.14765 0.00000 49 22 O 1S 0.36566 0.34041 -0.60495 0.01286 -0.18630 50 1PX 0.08412 -0.02085 -0.07587 -0.16603 0.08854 51 1PY -0.16397 -0.13463 0.08051 -0.05614 0.04194 52 1PZ -0.00321 0.01648 0.00594 0.13351 -0.03575 53 23 O 1S 0.36566 0.34040 0.60496 0.01287 0.18630 54 1PX 0.08412 -0.02085 0.07587 -0.16603 -0.08854 55 1PY 0.16397 0.13463 0.08051 0.05614 0.04194 56 1PZ -0.00321 0.01648 -0.00594 0.13351 0.03574 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.43794 -0.16355 -0.06967 -0.11526 0.31709 2 1PX 0.04539 -0.09081 -0.00617 -0.15245 0.00228 3 1PY 0.14780 -0.06987 0.05110 -0.16635 -0.22804 4 1PZ -0.03053 0.00198 -0.03046 0.08160 -0.01672 5 2 C 1S 0.43794 -0.16355 0.06967 -0.11526 -0.31709 6 1PX 0.04539 -0.09081 0.00617 -0.15245 -0.00228 7 1PY -0.14780 0.06987 0.05110 0.16635 -0.22804 8 1PZ -0.03054 0.00198 0.03046 0.08160 0.01672 9 3 C 1S -0.02395 0.07920 0.05804 0.34801 -0.07223 10 1PX 0.14704 -0.08028 0.13236 0.00756 -0.18171 11 1PY -0.02460 -0.01646 0.00836 0.12769 -0.00443 12 1PZ -0.09248 -0.06792 0.16761 -0.00995 0.19180 13 4 C 1S -0.25345 -0.09778 0.24764 -0.15300 0.28989 14 1PX 0.03822 -0.03840 0.02398 0.01033 -0.03725 15 1PY 0.04241 0.02415 0.13481 0.13142 0.15414 16 1PZ -0.02664 -0.04439 0.00702 -0.17881 0.04865 17 5 C 1S -0.25345 -0.09778 -0.24765 -0.15300 -0.28990 18 1PX 0.03822 -0.03840 -0.02398 0.01033 0.03725 19 1PY -0.04241 -0.02415 0.13481 -0.13142 0.15414 20 1PZ -0.02664 -0.04439 -0.00702 -0.17881 -0.04865 21 6 C 1S -0.02395 0.07920 -0.05804 0.34801 0.07223 22 1PX 0.14704 -0.08028 -0.13236 0.00756 0.18171 23 1PY 0.02460 0.01647 0.00837 -0.12769 -0.00442 24 1PZ -0.09248 -0.06792 -0.16761 -0.00995 -0.19180 25 7 H 1S 0.18199 -0.09069 -0.04605 -0.07543 0.23264 26 8 H 1S 0.18199 -0.09069 0.04605 -0.07543 -0.23264 27 9 H 1S -0.02109 0.02358 0.03258 0.23070 -0.03819 28 10 H 1S -0.09967 -0.07015 0.15121 -0.09541 0.16070 29 11 H 1S -0.09967 -0.07015 -0.15121 -0.09541 -0.16070 30 12 H 1S -0.02109 0.02359 -0.03258 0.23070 0.03819 31 13 H 1S -0.12608 -0.02610 -0.12993 -0.09072 -0.19232 32 14 H 1S -0.12608 -0.02610 0.12992 -0.09072 0.19232 33 15 C 1S 0.27573 0.44112 0.00000 -0.02439 0.00000 34 1PX -0.03406 -0.10668 0.00000 -0.00046 0.00000 35 1PY 0.00000 0.00000 0.23129 0.00000 -0.10933 36 1PZ -0.01582 0.10135 0.00000 0.01020 0.00000 37 16 C 1S -0.17382 0.18959 0.32454 -0.15592 -0.07220 38 1PX 0.02790 0.16210 -0.03764 0.10698 0.06243 39 1PY -0.00619 0.13139 -0.16950 -0.18623 0.03759 40 1PZ -0.01791 -0.05458 -0.05091 0.14191 -0.02810 41 17 C 1S -0.17382 0.18959 -0.32454 -0.15591 0.07220 42 1PX 0.02790 0.16210 0.03764 0.10698 -0.06243 43 1PY 0.00619 -0.13139 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0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85913 32 14 H 1S 0.00000 0.85913 33 15 C 1S 0.00000 0.00000 1.11960 34 1PX 0.00000 0.00000 0.00000 0.97714 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68494 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12716 42 1PX 0.00000 0.80611 43 1PY 0.00000 0.00000 0.96570 44 1PZ 0.00000 0.00000 0.00000 0.99841 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.88858 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.86223 47 20 H 1S 0.00000 0.86223 48 21 H 1S 0.00000 0.00000 0.86780 49 22 O 1S 0.00000 0.00000 0.00000 1.85780 50 1PX 0.00000 0.00000 0.00000 0.00000 1.41740 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.42863 52 1PZ 0.00000 1.78297 53 23 O 1S 0.00000 0.00000 1.85780 54 1PX 0.00000 0.00000 0.00000 1.41740 55 1PY 0.00000 0.00000 0.00000 0.00000 1.42863 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.78297 Gross orbital populations: 1 1 1 C 1S 1.12001 2 1PX 1.02950 3 1PY 1.01269 4 1PZ 1.01032 5 2 C 1S 1.12001 6 1PX 1.02950 7 1PY 1.01269 8 1PZ 1.01032 9 3 C 1S 1.09983 10 1PX 0.96241 11 1PY 1.07546 12 1PZ 0.98444 13 4 C 1S 1.09258 14 1PX 1.14960 15 1PY 1.00040 16 1PZ 1.01407 17 5 C 1S 1.09258 18 1PX 1.14960 19 1PY 1.00040 20 1PZ 1.01407 21 6 C 1S 1.09983 22 1PX 0.96241 23 1PY 1.07546 24 1PZ 0.98444 25 7 H 1S 0.85345 26 8 H 1S 0.85345 27 9 H 1S 0.86011 28 10 H 1S 0.86613 29 11 H 1S 0.86613 30 12 H 1S 0.86011 31 13 H 1S 0.85913 32 14 H 1S 0.85913 33 15 C 1S 1.11960 34 1PX 0.97714 35 1PY 0.68494 36 1PZ 0.98884 37 16 C 1S 1.12716 38 1PX 0.80611 39 1PY 0.96570 40 1PZ 0.99841 41 17 C 1S 1.12716 42 1PX 0.80611 43 1PY 0.96570 44 1PZ 0.99841 45 18 H 1S 0.88858 46 19 H 1S 0.86223 47 20 H 1S 0.86223 48 21 H 1S 0.86780 49 22 O 1S 1.85780 50 1PX 1.41740 51 1PY 1.42863 52 1PZ 1.78297 53 23 O 1S 1.85780 54 1PX 1.41740 55 1PY 1.42863 56 1PZ 1.78297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256652 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860109 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866130 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859134 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770523 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862235 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862234 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867799 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486807 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486808 Mulliken charges: 1 1 C -0.172512 2 C -0.172512 3 C -0.122132 4 C -0.256652 5 C -0.256652 6 C -0.122132 7 H 0.146547 8 H 0.146547 9 H 0.139891 10 H 0.133870 11 H 0.133870 12 H 0.139891 13 H 0.140867 14 H 0.140866 15 C 0.229477 16 C 0.102614 17 C 0.102614 18 H 0.111422 19 H 0.137765 20 H 0.137766 21 H 0.132201 22 O -0.486807 23 O -0.486808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025965 2 C -0.025965 3 C 0.017759 4 C 0.018084 5 C 0.018085 6 C 0.017759 15 C 0.473100 16 C 0.240379 17 C 0.240379 22 O -0.486807 23 O -0.486808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6021 Y= 0.0000 Z= 0.4164 Tot= 1.6553 N-N= 3.891834259529D+02 E-N=-7.019192032622D+02 KE=-3.769931811334D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046937 -0.881998 4 O -0.970659 -0.983708 5 O -0.959421 -0.976162 6 O -0.949867 -0.960460 7 O -0.859085 -0.813281 8 O -0.807119 -0.777658 9 O -0.773777 -0.781766 10 O -0.761335 -0.785868 11 O -0.665048 -0.657059 12 O -0.649701 -0.635296 13 O -0.636110 -0.623938 14 O -0.615207 -0.556236 15 O -0.565835 -0.554829 16 O -0.562427 -0.550361 17 O -0.556124 -0.521961 18 O -0.518258 -0.488700 19 O -0.517995 -0.521245 20 O -0.502810 -0.525084 21 O -0.492142 -0.458983 22 O -0.487817 -0.515547 23 O -0.470426 -0.350180 24 O -0.469484 -0.462494 25 O -0.436443 -0.439607 26 O -0.414175 -0.436406 27 O -0.413793 -0.433911 28 O -0.381316 -0.379830 29 O -0.380613 -0.322401 30 O -0.356223 -0.300974 31 V 0.028519 -0.286042 32 V 0.059988 -0.202090 33 V 0.080344 -0.165516 34 V 0.111050 -0.172472 35 V 0.121941 -0.226931 36 V 0.125418 -0.213464 37 V 0.134078 -0.204809 38 V 0.139386 -0.229759 39 V 0.144760 -0.210379 40 V 0.146752 -0.197037 41 V 0.154359 -0.242795 42 V 0.165587 -0.116604 43 V 0.174539 -0.234515 44 V 0.186121 -0.276640 45 V 0.192474 -0.271140 46 V 0.196044 -0.249999 47 V 0.202048 -0.273098 48 V 0.202877 -0.250426 49 V 0.205074 -0.251805 50 V 0.209082 -0.272239 51 V 0.221509 -0.255642 52 V 0.222236 -0.252637 53 V 0.223382 -0.246647 54 V 0.224588 -0.216160 55 V 0.233827 -0.269816 56 V 0.234272 -0.279190 Total kinetic energy from orbitals=-3.769931811334D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C9H12O2|GCW114|06-Feb-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||ex2_exo_pm6_product_opt_01||0,1|C,-1.4359360142,-0.1 282052718,0.0001464444|C,-1.4360361692,1.2138310223,0.0004999685|C,-2. 654861952,1.8449215579,0.648374205|C,-2.7326997883,1.314238912,2.10336 16368|C,-2.7325865982,-0.2299176439,2.1029536488|C,-2.6546677869,-0.75 98200491,0.6476853178|H,-0.6613570414,-0.765354351,-0.3954814188|H,-0. 6615521375,1.8513042955,-0.3947908061|H,-2.6295734702,2.951712185,0.63 72098606|H,-1.8773811575,1.7013344725,2.6834682384|H,-1.8772117442,-0. 6171940689,2.6828568675|H,-2.629213658,-1.8666004364,0.6359354112|H,-3 .6442059803,-0.6248358595,2.5862189033|H,-3.6443764662,1.7087673217,2. 5868373605|C,-5.7364151788,0.5422171197,1.0599988998|C,-3.877455655,-0 .2360661088,-0.1552107358|C,-3.8775700235,1.3214098417,-0.154801494|H, -5.5444361527,0.5419511759,2.1422625306|H,-3.9305486528,-0.6880885566, -1.1641256043|H,-3.9307224757,1.7739545025,-1.163479552|H,-6.795981571 ,0.5422130791,0.7663422063|O,-5.12613893,1.7001516125,0.463289066|O,-5 .1259629862,-0.6153177423,0.4626930458||Version=EM64W-G09RevD.01|State =1-A|HF=-0.1136716|RMSD=6.843e-009|RMSF=1.990e-005|Dipole=0.6326732,0. 000009,0.1543894|PG=C01 [X(C9H12O2)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 18:27:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex2_exo_pm6_product_opt_01.chk" -------------------------- ex2_exo_pm6_product_opt_01 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4359360142,-0.1282052718,0.0001464444 C,0,-1.4360361692,1.2138310223,0.0004999685 C,0,-2.654861952,1.8449215579,0.648374205 C,0,-2.7326997883,1.314238912,2.1033616368 C,0,-2.7325865982,-0.2299176439,2.1029536488 C,0,-2.6546677869,-0.7598200491,0.6476853178 H,0,-0.6613570414,-0.765354351,-0.3954814188 H,0,-0.6615521375,1.8513042955,-0.3947908061 H,0,-2.6295734702,2.951712185,0.6372098606 H,0,-1.8773811575,1.7013344725,2.6834682384 H,0,-1.8772117442,-0.6171940689,2.6828568675 H,0,-2.629213658,-1.8666004364,0.6359354112 H,0,-3.6442059803,-0.6248358595,2.5862189033 H,0,-3.6443764662,1.7087673217,2.5868373605 C,0,-5.7364151788,0.5422171197,1.0599988998 C,0,-3.877455655,-0.2360661088,-0.1552107358 C,0,-3.8775700235,1.3214098417,-0.154801494 H,0,-5.5444361527,0.5419511759,2.1422625306 H,0,-3.9305486528,-0.6880885566,-1.1641256043 H,0,-3.9307224757,1.7739545025,-1.163479552 H,0,-6.795981571,0.5422130791,0.7663422063 O,0,-5.12613893,1.7001516125,0.463289066 O,0,-5.1259629862,-0.6153177423,0.4626930458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5177 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5442 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1048 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5507 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5538 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0992 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4385 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4385 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5575 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1068 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4437 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1068 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4437 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5811 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.2354 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.177 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5811 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.2354 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1771 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.3693 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.1432 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 105.7352 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.6539 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 109.2817 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.4622 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9969 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5279 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2578 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5386 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9335 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.5148 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9969 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5386 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9335 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5278 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2578 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.5148 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3693 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 113.1432 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 105.7353 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.654 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.2815 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4622 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 115.5495 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5441 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5439 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.3403 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.3404 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.1848 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.6948 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 111.7847 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.7683 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.119 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 105.219 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.9672 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.6948 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 111.7845 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 111.7686 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.119 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 105.219 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.9671 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.4698 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.4698 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.06 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.06 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.5136 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.8994 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 59.0754 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.6181 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7677 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.7929 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.5135 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.8992 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -59.0756 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.618 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7677 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.7929 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7149 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9668 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -176.7123 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.6326 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -56.951 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.37 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 59.5189 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -178.7994 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -62.4784 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.9525 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.6702 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 172.2589 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -59.3343 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 173.0429 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 56.972 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.7017 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 51.079 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.9919 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 121.0775 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.9967 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -121.0773 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 117.9259 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.9969 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -117.9257 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7147 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.6325 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -59.5192 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -66.9669 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 56.9508 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 178.7992 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.7121 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -59.3701 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 62.4782 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.9522 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 71.6707 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -172.2584 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 59.3347 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -173.0425 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -56.9716 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.7015 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -51.0786 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.9923 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 100.3036 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -133.5189 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -18.4701 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -100.3042 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 133.5185 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 18.4697 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 126.3089 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -120.3713 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -126.3095 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0004 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.3195 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 120.3705 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.3204 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0006 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 107.7573 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.2365 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -131.5049 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -107.7565 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.2374 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 131.5057 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 -1.435936 -0.128205 0.000146 2 6 0 -1.436036 1.213831 0.000500 3 6 0 -2.654862 1.844922 0.648374 4 6 0 -2.732700 1.314239 2.103362 5 6 0 -2.732587 -0.229918 2.102954 6 6 0 -2.654668 -0.759820 0.647685 7 1 0 -0.661357 -0.765354 -0.395481 8 1 0 -0.661552 1.851304 -0.394791 9 1 0 -2.629573 2.951712 0.637210 10 1 0 -1.877381 1.701334 2.683468 11 1 0 -1.877212 -0.617194 2.682857 12 1 0 -2.629214 -1.866600 0.635935 13 1 0 -3.644206 -0.624836 2.586219 14 1 0 -3.644376 1.708767 2.586837 15 6 0 -5.736415 0.542217 1.059999 16 6 0 -3.877456 -0.236066 -0.155211 17 6 0 -3.877570 1.321410 -0.154801 18 1 0 -5.544436 0.541951 2.142263 19 1 0 -3.930549 -0.688089 -1.164126 20 1 0 -3.930722 1.773955 -1.163480 21 1 0 -6.795982 0.542213 0.766342 22 8 0 -5.126139 1.700152 0.463289 23 8 0 -5.125963 -0.615318 0.462693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408155 1.517746 0.000000 4 C 2.861076 2.472538 1.550700 0.000000 5 C 2.472538 2.861078 2.535113 1.544157 0.000000 6 C 1.517745 2.408155 2.604742 2.535114 1.550701 7 H 1.078171 2.161968 3.446337 3.854787 3.289204 8 H 2.161968 1.078171 2.249782 3.289203 3.854789 9 H 3.364002 2.202308 1.107136 2.200353 3.504538 10 H 3.277546 2.762384 2.183278 1.103602 2.190458 11 H 2.762385 3.277549 3.287229 2.190458 1.103602 12 H 2.202307 3.364002 3.711631 3.504538 2.200354 13 H 3.436694 3.865573 3.291466 2.196362 1.104788 14 H 3.865572 3.436695 2.180669 1.104788 2.196361 15 C 4.479607 4.479605 3.370822 3.272144 3.272145 16 C 2.448834 2.843761 2.543815 2.969017 2.531811 17 C 2.843760 2.448832 1.553760 2.531814 2.969017 18 H 4.681618 4.681615 3.504151 2.916128 2.916132 19 H 2.809287 3.346079 3.365809 4.015050 3.509821 20 H 3.346072 2.809279 2.217131 3.509822 4.015049 21 H 5.455878 5.455878 4.342791 4.346712 4.346711 22 O 4.144272 3.750672 2.482423 2.926998 3.484646 23 O 3.750670 4.144269 3.491933 3.484636 2.926985 6 7 8 9 10 6 C 0.000000 7 H 2.249781 0.000000 8 H 3.446337 2.616659 0.000000 9 H 3.711632 4.330925 2.479724 0.000000 10 H 3.287228 4.128341 3.313067 2.513247 0.000000 11 H 2.183278 3.313068 4.128344 4.181843 2.318529 12 H 1.107135 2.479722 4.330924 4.818313 4.181842 13 H 2.180669 4.219914 4.890185 4.197596 2.922704 14 H 3.291467 4.890185 4.219913 2.525032 1.769651 15 C 3.370826 5.439153 5.439150 3.954350 4.344117 16 C 1.553760 3.268205 3.841425 3.513840 3.976420 17 C 2.543815 3.841424 3.268203 2.200605 3.492975 18 H 3.504159 5.656293 5.656289 4.070449 3.883860 19 H 2.217132 3.359226 4.210312 4.264445 4.972808 20 H 3.365806 4.210304 3.359217 2.514475 4.361249 21 H 4.342793 6.379121 6.379120 4.814698 5.404772 22 O 3.491938 5.172087 4.548811 2.798123 3.934924 23 O 2.482419 4.548811 5.172085 4.357306 4.566399 11 12 13 14 15 11 H 0.000000 12 H 2.513247 0.000000 13 H 1.769651 2.525034 0.000000 14 H 2.922702 4.197598 2.333603 0.000000 15 C 4.344117 3.954356 2.840546 2.840546 0.000000 16 C 3.492973 2.200605 2.778666 3.369797 2.353336 17 C 3.976421 3.513839 3.369796 2.778670 2.353335 18 H 3.883863 4.070462 2.273624 2.273617 1.099159 19 H 4.361249 2.514475 3.761792 4.460553 3.117938 20 H 4.972806 4.264441 4.460552 3.761797 3.117942 21 H 5.404771 4.814701 3.821995 3.821998 1.099507 22 O 4.566410 4.357311 3.479730 2.589431 1.438510 23 O 3.934910 2.798121 2.589412 3.479721 1.438511 16 17 18 19 20 16 C 0.000000 17 C 1.557476 0.000000 18 H 2.943216 2.943213 0.000000 19 H 1.106821 2.249361 3.879411 0.000000 20 H 2.249361 1.106821 3.879412 2.462043 0.000000 21 H 3.157970 3.157971 1.859979 3.667568 3.667575 22 O 2.385517 1.443747 2.082151 3.127556 2.020110 23 O 1.443748 2.385518 2.082149 2.020111 3.127564 21 22 23 21 H 0.000000 22 O 2.054516 0.000000 23 O 2.054518 2.315469 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021300 -0.671011 -0.658977 2 6 0 2.021298 0.671025 -0.658969 3 6 0 0.792991 1.302371 -0.029513 4 6 0 0.693413 0.772068 1.424287 5 6 0 0.693413 -0.772088 1.424276 6 6 0 0.792994 -1.302370 -0.029532 7 1 0 2.801647 -1.308319 -1.042841 8 1 0 2.801643 1.308340 -1.042824 9 1 0 0.818528 2.409157 -0.040582 10 1 0 1.540011 1.159251 2.016991 11 1 0 1.540011 -1.159278 2.016976 12 1 0 0.818536 -2.409156 -0.040617 13 1 0 -0.225346 -1.166815 1.893988 14 1 0 -0.225345 1.166788 1.894006 15 6 0 -2.294461 -0.000001 0.336424 16 6 0 -0.417638 -0.778733 -0.850716 17 6 0 -0.417638 0.778743 -0.850707 18 1 0 -2.118651 -0.000003 1.421431 19 1 0 -0.455707 -1.231011 -1.860195 20 1 0 -0.455701 1.231032 -1.860182 21 1 0 -3.349528 -0.000003 0.026991 22 8 0 -1.675261 1.157735 -0.251411 23 8 0 -1.675255 -1.157735 -0.251412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949032 1.1849589 1.0822307 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819703892680 -1.268027822830 -1.245286332230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.819700210472 1.268053328369 -1.245270371748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.498535308232 2.461125105161 -0.055770941359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.310359982706 1.458997983731 2.691512842331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.310360382381 -1.459035122851 2.691492114006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.498542108051 -2.461123364706 -0.055807095920 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.294344668592 -2.472364517690 -1.970684534170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.294337797234 2.472403893202 -1.970650910231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.546794318727 4.552647276058 -0.076688562575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.910198806710 2.190665978654 3.811561181155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.910198352214 -2.190718159678 3.811532342445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.546808112034 -4.552644344543 -0.076755668942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.425841643924 -2.204961341074 3.579118056647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.425841219574 2.204909740619 3.579152962509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -4.335903396336 -0.000002752796 0.635748577183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.789221567969 -1.471592681648 -1.607620739311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -0.789222289030 1.471610432890 -1.607604118242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.003669576043 -0.000006060391 2.686115563948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -0.861161950122 -2.326274129768 -3.515259509229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -0.861149895997 2.326313150983 -3.515234688363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.329691415154 -0.000006356020 0.051005985793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.165784332889 2.187801818479 -0.475097924712 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.165772434839 -2.187801288763 -0.475099053694 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1834259529 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\gcw114\Desktop\2017comlab\ex2_exo_pm6_product_opt_01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671572641 A.U. after 2 cycles NFock= 1 Conv=0.84D-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 -0.55612 -0.51826 -0.51800 -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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.15806 -0.30178 0.02463 -0.05156 -0.18336 2 1PX -0.06563 0.07890 -0.01577 0.01940 0.07485 3 1PY 0.03782 -0.07254 -0.01991 -0.01541 0.13851 4 1PZ 0.02860 -0.04320 0.00572 0.04633 -0.03709 5 2 C 1S 0.15806 -0.30178 -0.02464 -0.05156 0.18336 6 1PX -0.06563 0.07890 0.01577 0.01940 -0.07485 7 1PY -0.03782 0.07254 -0.01991 0.01541 0.13851 8 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 9 3 C 1S 0.22553 -0.27857 -0.10792 0.00092 0.43374 10 1PX -0.03596 -0.04878 0.04215 0.05368 0.00443 11 1PY -0.07634 0.08347 -0.00673 -0.00036 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16258 -0.00333 13 4 C 1S 0.17711 -0.22236 -0.04497 0.36579 0.20641 14 1PX -0.01159 -0.02571 0.00825 0.00637 0.00773 15 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 16 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 17 5 C 1S 0.17711 -0.22236 0.04497 0.36578 -0.20642 18 1PX -0.01159 -0.02571 -0.00825 0.00637 -0.00773 19 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 20 1PZ -0.06255 0.06959 -0.02129 0.04208 0.07922 21 6 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 22 1PX -0.03596 -0.04878 -0.04215 0.05368 -0.00443 23 1PY 0.07634 -0.08347 -0.00673 0.00036 0.02853 24 1PZ -0.00664 0.00096 -0.00812 0.16258 0.00333 25 7 H 1S 0.04010 -0.08891 0.01119 -0.02063 -0.09241 26 8 H 1S 0.04010 -0.08891 -0.01119 -0.02063 0.09241 27 9 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20926 28 10 H 1S 0.05863 -0.08893 -0.01679 0.16833 0.09726 29 11 H 1S 0.05863 -0.08893 0.01679 0.16833 -0.09726 30 12 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20927 31 13 H 1S 0.07564 -0.06732 0.02815 0.16500 -0.09406 32 14 H 1S 0.07564 -0.06732 -0.02815 0.16500 0.09406 33 15 C 1S 0.26412 0.27543 0.00000 0.31870 0.00000 34 1PX 0.13119 0.07958 0.00000 -0.02987 0.00000 35 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12556 36 1PZ -0.08701 -0.08809 0.00000 0.03538 0.00000 37 16 C 1S 0.33286 -0.05051 0.18532 -0.33128 -0.17864 38 1PX -0.05408 -0.18247 -0.11155 0.00976 -0.11423 39 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 40 1PZ 0.08299 0.00652 0.06885 0.06380 -0.02702 41 17 C 1S 0.33286 -0.05051 -0.18532 -0.33128 0.17864 42 1PX -0.05408 -0.18247 0.11155 0.00977 0.11423 43 1PY -0.06842 0.00096 -0.10303 0.04503 0.10168 44 1PZ 0.08299 0.00652 -0.06885 0.06380 0.02702 45 18 H 1S 0.09621 0.08287 0.00000 0.16530 0.00000 46 19 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 47 20 H 1S 0.10436 -0.02338 -0.07331 -0.16575 0.08721 48 21 H 1S 0.07401 0.09709 0.00000 0.14765 0.00000 49 22 O 1S 0.36566 0.34041 -0.60495 0.01286 -0.18630 50 1PX 0.08412 -0.02085 -0.07587 -0.16603 0.08854 51 1PY -0.16397 -0.13463 0.08051 -0.05614 0.04194 52 1PZ -0.00321 0.01648 0.00594 0.13351 -0.03575 53 23 O 1S 0.36566 0.34040 0.60496 0.01287 0.18630 54 1PX 0.08412 -0.02085 0.07587 -0.16603 -0.08854 55 1PY 0.16397 0.13463 0.08051 0.05614 0.04194 56 1PZ -0.00321 0.01648 -0.00594 0.13351 0.03574 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.43794 -0.16355 -0.06967 -0.11526 0.31709 2 1PX 0.04539 -0.09081 -0.00617 -0.15245 0.00228 3 1PY 0.14780 -0.06987 0.05110 -0.16635 -0.22804 4 1PZ -0.03053 0.00198 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0.98444 25 7 H 1S 0.85345 26 8 H 1S 0.85345 27 9 H 1S 0.86011 28 10 H 1S 0.86613 29 11 H 1S 0.86613 30 12 H 1S 0.86011 31 13 H 1S 0.85913 32 14 H 1S 0.85913 33 15 C 1S 1.11960 34 1PX 0.97714 35 1PY 0.68494 36 1PZ 0.98884 37 16 C 1S 1.12716 38 1PX 0.80611 39 1PY 0.96570 40 1PZ 0.99841 41 17 C 1S 1.12716 42 1PX 0.80611 43 1PY 0.96570 44 1PZ 0.99841 45 18 H 1S 0.88858 46 19 H 1S 0.86223 47 20 H 1S 0.86223 48 21 H 1S 0.86780 49 22 O 1S 1.85780 50 1PX 1.41740 51 1PY 1.42863 52 1PZ 1.78297 53 23 O 1S 1.85780 54 1PX 1.41740 55 1PY 1.42863 56 1PZ 1.78297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256652 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859134 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770523 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.897386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862235 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862234 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867799 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486807 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486808 Mulliken charges: 1 1 C -0.172512 2 C -0.172512 3 C -0.122132 4 C -0.256652 5 C -0.256652 6 C -0.122132 7 H 0.146547 8 H 0.146547 9 H 0.139891 10 H 0.133870 11 H 0.133870 12 H 0.139891 13 H 0.140867 14 H 0.140866 15 C 0.229477 16 C 0.102614 17 C 0.102614 18 H 0.111422 19 H 0.137765 20 H 0.137766 21 H 0.132201 22 O -0.486807 23 O -0.486808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025965 2 C -0.025965 3 C 0.017759 4 C 0.018084 5 C 0.018085 6 C 0.017759 15 C 0.473100 16 C 0.240379 17 C 0.240379 22 O -0.486807 23 O -0.486808 APT charges: 1 1 C -0.194432 2 C -0.194432 3 C -0.125195 4 C -0.254584 5 C -0.254583 6 C -0.125195 7 H 0.168840 8 H 0.168840 9 H 0.124172 10 H 0.127458 11 H 0.127458 12 H 0.124172 13 H 0.132292 14 H 0.132291 15 C 0.477899 16 C 0.263366 17 C 0.263367 18 H 0.041667 19 H 0.093377 20 H 0.093377 21 H 0.104495 22 O -0.647340 23 O -0.647339 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025592 2 C -0.025593 3 C -0.001023 4 C 0.005165 5 C 0.005166 6 C -0.001023 15 C 0.624061 16 C 0.356743 17 C 0.356744 22 O -0.647340 23 O -0.647339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6021 Y= 0.0000 Z= 0.4164 Tot= 1.6553 N-N= 3.891834259529D+02 E-N=-7.019192032535D+02 KE=-3.769931811504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046937 -0.881998 4 O -0.970659 -0.983708 5 O -0.959421 -0.976162 6 O -0.949867 -0.960460 7 O -0.859085 -0.813281 8 O -0.807119 -0.777658 9 O -0.773777 -0.781766 10 O -0.761335 -0.785868 11 O -0.665048 -0.657059 12 O -0.649701 -0.635296 13 O -0.636110 -0.623938 14 O -0.615207 -0.556236 15 O -0.565835 -0.554829 16 O -0.562427 -0.550361 17 O -0.556124 -0.521961 18 O -0.518258 -0.488700 19 O -0.517995 -0.521245 20 O -0.502810 -0.525084 21 O -0.492142 -0.458983 22 O -0.487817 -0.515547 23 O -0.470426 -0.350180 24 O -0.469484 -0.462494 25 O -0.436443 -0.439607 26 O -0.414175 -0.436406 27 O -0.413793 -0.433911 28 O -0.381316 -0.379830 29 O -0.380613 -0.322401 30 O -0.356223 -0.300974 31 V 0.028519 -0.286042 32 V 0.059988 -0.202090 33 V 0.080344 -0.165516 34 V 0.111050 -0.172472 35 V 0.121941 -0.226931 36 V 0.125418 -0.213464 37 V 0.134078 -0.204809 38 V 0.139386 -0.229759 39 V 0.144760 -0.210379 40 V 0.146752 -0.197037 41 V 0.154359 -0.242795 42 V 0.165587 -0.116604 43 V 0.174539 -0.234515 44 V 0.186121 -0.276640 45 V 0.192474 -0.271140 46 V 0.196044 -0.249999 47 V 0.202048 -0.273098 48 V 0.202877 -0.250426 49 V 0.205074 -0.251805 50 V 0.209082 -0.272239 51 V 0.221509 -0.255642 52 V 0.222236 -0.252637 53 V 0.223382 -0.246647 54 V 0.224588 -0.216160 55 V 0.233827 -0.269816 56 V 0.234272 -0.279190 Total kinetic energy from orbitals=-3.769931811504D+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 --- -4.2270 -3.3296 -2.6183 -0.0025 0.1129 0.1382 Low frequencies --- 103.8880 156.0171 226.4323 Diagonal vibrational polarizability: 13.9735462 5.5481898 18.8506447 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 -- 103.8880 156.0171 226.4323 Red. masses -- 5.0760 2.3794 4.3521 Frc consts -- 0.0323 0.0341 0.1315 IR Inten -- 0.1648 15.2473 7.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 2 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 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 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 8 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 9 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 10 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 11 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 12 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 13 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 14 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 15 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 18 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 19 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 20 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 21 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 22 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 23 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 4 5 6 A A A Frequencies -- 230.7531 332.6852 349.4358 Red. masses -- 1.8277 4.4809 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2266 0.6228 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.02 0.17 0.01 0.10 0.00 0.16 2 6 -0.01 0.03 -0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 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 6 -0.17 -0.01 -0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 6 6 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 7 1 0.03 0.04 0.05 0.08 0.22 0.02 0.25 0.00 0.45 8 1 -0.03 0.04 -0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 9 1 -0.03 0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 10 1 0.40 -0.22 -0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 11 1 -0.40 -0.22 0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 12 1 0.03 0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 13 1 -0.37 0.18 -0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 14 1 0.37 0.18 0.24 0.09 -0.01 0.08 0.18 0.00 0.05 15 6 0.00 -0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 -0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 17 6 0.00 0.00 0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 18 1 0.00 0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 19 1 -0.02 0.01 -0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 20 1 0.02 0.01 0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 21 1 0.00 -0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 22 8 -0.04 -0.02 -0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 23 8 0.04 -0.02 0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 7 8 9 A A A Frequencies -- 371.7459 457.1793 534.4736 Red. masses -- 3.4000 4.1080 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6523 2.3302 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.09 -0.02 0.07 0.15 2 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 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 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 6 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 7 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 8 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 9 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 10 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 11 1 0.01 -0.09 0.10 -0.25 -0.02 0.19 0.13 -0.01 -0.22 12 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 13 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 14 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 15 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 16 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 17 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 18 1 0.00 0.02 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 19 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 20 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 21 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 22 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 23 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 10 11 12 A A A Frequencies -- 570.4895 622.2525 691.0983 Red. masses -- 4.4284 6.3791 7.2674 Frc consts -- 0.8492 1.4553 2.0451 IR Inten -- 0.1527 3.0260 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.02 -0.16 -0.01 0.08 0.04 0.00 -0.02 2 6 -0.18 -0.12 -0.02 -0.16 0.01 0.08 0.04 0.00 -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 6 0.03 0.17 -0.18 0.01 -0.04 -0.20 -0.01 0.00 0.00 6 6 0.09 -0.05 -0.15 0.02 -0.35 -0.02 0.00 0.04 -0.02 7 1 0.37 0.00 0.21 0.01 0.17 0.09 0.07 -0.03 0.10 8 1 -0.37 0.00 -0.21 0.01 -0.17 0.09 0.07 0.03 0.10 9 1 -0.04 -0.05 0.00 0.08 0.33 -0.06 0.06 -0.04 -0.03 10 1 -0.01 0.14 0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 11 1 0.01 0.14 -0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 12 1 0.04 -0.05 0.00 0.08 -0.33 -0.06 0.06 0.04 -0.03 13 1 -0.01 0.11 -0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 14 1 0.01 0.11 0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 15 6 0.00 0.06 0.00 0.02 0.00 -0.02 0.23 0.00 -0.20 16 6 0.00 -0.07 -0.09 0.10 -0.04 0.19 -0.13 -0.07 0.12 17 6 0.00 -0.07 0.09 0.10 0.04 0.19 -0.13 0.07 0.12 18 1 0.00 0.04 0.00 0.04 0.00 -0.02 0.57 0.00 -0.24 19 1 -0.11 -0.02 -0.10 0.09 0.20 0.07 0.06 0.17 0.00 20 1 0.11 -0.02 0.10 0.09 -0.20 0.07 0.06 -0.17 0.00 21 1 0.00 0.06 0.00 0.02 0.00 -0.01 0.19 0.00 0.04 22 8 0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 0.38 0.02 23 8 -0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 -0.38 0.02 13 14 15 A A A Frequencies -- 748.8834 793.6919 826.8751 Red. masses -- 5.6994 1.2884 1.5248 Frc consts -- 1.8833 0.4782 0.6142 IR Inten -- 0.9765 19.0994 58.6029 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 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 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 6 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 7 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 8 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 9 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 10 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 11 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 12 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 13 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 14 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 15 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 17 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 18 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 20 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 21 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 22 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 23 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 895.0555 907.3016 924.2796 Red. masses -- 3.4170 2.5126 2.9635 Frc consts -- 1.6128 1.2186 1.4916 IR Inten -- 22.3467 19.1908 13.4954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 2 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 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 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 6 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 7 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 8 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 9 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 10 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 11 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 12 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 13 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 14 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 15 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 17 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 18 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 20 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 21 1 0.00 -0.30 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 22 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 955.5052 965.2881 969.2032 Red. masses -- 1.5816 1.8175 2.3844 Frc consts -- 0.8508 0.9978 1.3197 IR Inten -- 0.1844 0.6473 8.4586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 0.02 0.00 -0.01 2 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 0.02 0.00 -0.01 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 6 0.08 -0.01 0.03 0.10 0.00 -0.06 -0.01 -0.14 0.15 6 6 0.01 0.02 0.00 0.03 0.04 0.02 0.01 -0.08 -0.09 7 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 0.06 0.10 -0.12 8 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 0.06 -0.10 -0.12 9 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 0.07 -0.46 10 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 -0.01 0.15 0.09 11 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 -0.01 -0.15 0.09 12 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 -0.07 -0.46 13 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 -0.17 0.09 14 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 0.17 0.09 15 6 0.00 0.01 0.00 0.00 0.08 0.00 -0.03 0.00 -0.01 16 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.07 -0.01 17 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.07 -0.01 18 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 -0.02 19 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 -0.11 0.29 -0.12 20 1 0.01 0.01 0.03 -0.11 0.02 0.04 -0.11 -0.29 -0.12 21 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 0.10 22 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 23 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 992.1082 994.8081 1035.7653 Red. masses -- 1.5923 1.8504 2.0472 Frc consts -- 0.9234 1.0789 1.2940 IR Inten -- 3.7307 44.8175 5.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.09 -0.03 -0.06 2 6 0.00 0.00 0.01 0.02 0.00 0.05 0.09 0.03 -0.06 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 6 0.00 -0.02 0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 6 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 7 1 -0.01 0.01 -0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 8 1 -0.01 -0.01 -0.04 -0.07 -0.01 -0.16 0.08 0.08 0.00 9 1 0.11 0.00 -0.07 -0.02 0.00 -0.08 -0.39 0.09 0.26 10 1 -0.01 0.05 0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 11 1 -0.01 -0.05 0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 12 1 0.11 0.00 -0.07 0.02 0.00 0.08 -0.39 -0.09 0.26 13 1 0.00 -0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 14 1 0.00 0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 15 6 0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 0.11 16 6 -0.05 -0.05 0.02 0.08 0.00 0.01 0.05 0.04 -0.05 17 6 -0.05 0.05 0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.05 18 1 -0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 19 1 -0.06 0.00 0.00 0.36 0.09 -0.03 0.12 0.23 -0.14 20 1 -0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 21 1 0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 -0.10 22 8 -0.02 -0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 23 8 -0.02 0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 25 26 27 A A A Frequencies -- 1048.9976 1056.5035 1075.2879 Red. masses -- 2.2632 1.2768 2.3415 Frc consts -- 1.4673 0.8397 1.5951 IR Inten -- 5.2478 0.0087 19.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 0.04 0.01 0.00 2 6 -0.10 -0.01 0.04 0.02 0.00 0.01 -0.04 0.01 0.00 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 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 6 6 0.08 0.05 0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 7 1 0.04 0.18 0.03 -0.03 -0.05 0.05 0.12 0.19 -0.11 8 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 -0.12 0.19 0.11 9 1 0.01 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 10 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.07 -0.08 11 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.07 0.08 12 1 0.01 0.05 -0.06 0.07 0.00 0.09 -0.38 -0.02 -0.17 13 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 14 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 15 6 -0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 16 6 0.02 0.09 -0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 17 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 18 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 19 1 0.25 0.16 -0.09 0.13 0.16 -0.09 0.17 0.00 0.03 20 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 -0.17 0.00 -0.03 21 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 22 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 23 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 28 29 30 A A A Frequencies -- 1085.3044 1090.0056 1093.2938 Red. masses -- 1.5623 1.2780 1.5906 Frc consts -- 1.0842 0.8946 1.1202 IR Inten -- 6.2877 1.9575 10.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 -0.03 0.01 2 6 0.00 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.03 -0.01 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 6 0.01 0.11 0.03 -0.01 0.02 0.01 -0.06 0.01 0.02 6 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 0.05 0.01 -0.03 7 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 -0.13 -0.20 0.07 8 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 0.13 -0.20 -0.07 9 1 0.00 0.01 0.30 0.47 -0.03 0.05 -0.50 0.03 0.19 10 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 -0.06 0.20 0.00 11 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 0.06 0.20 0.00 12 1 0.00 -0.01 0.30 0.47 0.03 0.05 0.50 0.03 -0.19 13 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 0.04 -0.12 0.07 14 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 -0.04 -0.12 -0.07 15 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 0.07 0.00 16 6 -0.07 0.00 0.01 0.03 -0.05 0.00 -0.08 0.00 0.05 17 6 -0.07 0.00 0.01 0.03 0.05 0.00 0.08 0.00 -0.05 18 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 -0.02 0.00 19 1 -0.27 0.43 -0.18 0.04 0.27 -0.15 -0.11 0.20 -0.05 20 1 -0.27 -0.43 -0.18 0.04 -0.27 -0.15 0.11 0.20 0.05 21 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 -0.16 0.00 22 8 0.02 -0.05 0.00 0.02 0.02 -0.01 -0.04 -0.02 0.03 23 8 0.02 0.05 0.00 0.02 -0.02 -0.01 0.04 -0.02 -0.03 31 32 33 A A A Frequencies -- 1116.8066 1130.2770 1136.2772 Red. masses -- 1.5770 1.3600 1.1387 Frc consts -- 1.1589 1.0237 0.8662 IR Inten -- 0.9277 25.7113 0.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.04 0.00 0.02 0.00 0.01 0.00 2 6 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 0.01 0.00 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 6 0.01 0.02 0.07 -0.02 0.05 0.02 -0.07 0.00 0.00 6 6 0.00 0.01 -0.09 0.03 0.03 -0.05 -0.01 -0.01 -0.01 7 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 0.04 0.07 -0.02 8 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 -0.04 0.07 0.02 9 1 0.01 0.01 0.55 -0.13 -0.02 0.05 0.24 -0.01 0.06 10 1 0.00 0.05 -0.08 0.03 0.22 -0.22 -0.03 0.44 -0.15 11 1 0.00 0.05 0.08 0.03 -0.22 -0.22 0.03 0.44 0.15 12 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 -0.24 -0.01 -0.06 13 1 -0.04 0.21 0.10 -0.01 0.11 0.09 0.05 -0.41 -0.14 14 1 0.04 0.21 -0.10 -0.01 -0.11 0.09 -0.05 -0.41 0.14 15 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 0.10 -0.01 -0.01 0.06 0.03 0.01 0.01 0.00 -0.01 17 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 -0.01 0.00 0.01 18 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 19 1 0.10 -0.19 0.07 -0.04 -0.19 0.11 0.04 -0.14 0.05 20 1 -0.10 -0.19 -0.07 -0.04 0.19 0.11 -0.04 -0.14 -0.05 21 1 0.00 0.15 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 22 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.3972 1161.7620 1194.8165 Red. masses -- 2.7271 2.0825 1.7140 Frc consts -- 2.1080 1.6561 1.4416 IR Inten -- 115.6371 64.5790 4.3896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 0.01 0.00 -0.01 2 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 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 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.13 -0.05 6 6 -0.02 0.03 -0.07 0.04 0.01 0.10 0.00 0.03 0.07 7 1 -0.27 -0.32 0.08 0.06 0.07 0.06 0.16 0.21 -0.05 8 1 -0.27 0.32 0.08 0.06 -0.07 0.06 0.16 -0.21 -0.05 9 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 -0.04 -0.01 0.32 10 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 0.02 0.25 -0.16 11 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 0.02 -0.25 -0.16 12 1 0.02 0.01 0.14 0.25 0.03 -0.31 -0.04 0.01 0.32 13 1 -0.01 -0.30 -0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 14 1 -0.01 0.30 -0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 15 6 0.10 0.00 -0.06 0.11 0.00 -0.07 0.04 0.00 -0.03 16 6 0.19 0.00 -0.02 0.01 0.11 -0.05 -0.04 -0.02 -0.02 17 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 -0.04 0.02 -0.02 18 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 0.02 0.00 -0.02 19 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 0.26 0.23 -0.12 20 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 0.26 -0.23 -0.12 21 1 0.05 0.00 -0.02 0.08 0.00 -0.08 0.02 0.00 -0.02 22 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 -0.02 -0.04 0.03 23 8 -0.13 0.00 0.06 -0.07 0.03 0.05 -0.02 0.04 0.03 37 38 39 A A A Frequencies -- 1210.5488 1213.1048 1218.3212 Red. masses -- 2.1989 1.4887 1.6186 Frc consts -- 1.8985 1.2907 1.4155 IR Inten -- 0.1307 1.8973 9.7715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.04 0.00 -0.01 0.02 0.01 0.00 2 6 -0.01 0.02 -0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 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 6 0.00 0.00 0.08 0.01 0.00 -0.02 0.02 0.05 0.02 6 6 -0.04 0.02 -0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 7 1 -0.08 -0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 8 1 0.08 -0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 9 1 0.13 0.01 -0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 10 1 -0.01 -0.01 -0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 11 1 0.01 -0.01 0.03 -0.03 0.07 0.08 -0.03 0.22 0.19 12 1 -0.13 0.01 0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 13 1 -0.03 -0.12 -0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 14 1 0.03 -0.12 0.10 0.00 -0.05 0.06 -0.01 -0.02 -0.03 15 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 16 6 0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 -0.10 0.00 17 6 -0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 0.10 0.00 18 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 19 1 -0.25 0.37 -0.12 0.42 0.35 -0.17 0.50 0.06 -0.07 20 1 0.25 0.37 0.12 -0.42 0.35 0.17 0.50 -0.06 -0.07 21 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 22 8 0.00 0.01 0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 23 8 0.00 0.01 -0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 40 41 42 A A A Frequencies -- 1230.7868 1241.3150 1262.7701 Red. masses -- 1.4887 1.7894 1.6021 Frc consts -- 1.3287 1.6245 1.5052 IR Inten -- 0.6266 3.0036 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 2 6 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 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 6 0.02 0.00 0.03 0.02 -0.08 -0.05 -0.02 -0.01 0.05 6 6 -0.12 -0.01 -0.06 -0.07 0.06 0.05 0.08 -0.01 -0.09 7 1 0.12 0.18 -0.09 0.16 0.24 -0.07 -0.10 -0.12 0.04 8 1 -0.12 0.18 0.09 0.16 -0.24 -0.07 0.10 -0.12 -0.04 9 1 -0.47 0.00 -0.22 -0.07 -0.04 -0.04 0.12 -0.01 -0.26 10 1 0.02 0.05 -0.09 -0.03 -0.21 0.20 -0.10 0.01 0.12 11 1 -0.02 0.05 0.09 -0.03 0.21 0.20 0.10 0.01 -0.12 12 1 0.47 0.00 0.22 -0.07 0.04 -0.04 -0.12 -0.01 0.26 13 1 -0.03 -0.04 -0.11 -0.01 0.07 0.03 -0.06 0.09 0.00 14 1 0.03 -0.04 0.11 -0.01 -0.07 0.03 0.06 0.09 0.00 15 6 0.00 -0.01 0.00 -0.04 0.00 0.03 0.00 0.02 0.00 16 6 0.00 0.05 0.00 0.08 -0.08 0.01 -0.06 0.03 -0.02 17 6 0.00 0.05 0.00 0.08 0.08 0.01 0.06 0.03 0.02 18 1 0.00 0.15 0.00 -0.08 0.00 0.02 0.00 -0.32 0.00 19 1 0.20 -0.23 0.11 -0.51 0.08 -0.04 0.45 -0.12 0.04 20 1 -0.20 -0.23 -0.11 -0.51 -0.08 -0.04 -0.45 -0.12 -0.04 21 1 0.00 0.12 0.00 -0.05 0.00 0.10 0.00 -0.34 0.00 22 8 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.03 0.01 -0.03 23 8 0.01 -0.01 0.00 0.02 -0.03 -0.02 -0.03 0.01 0.03 43 44 45 A A A Frequencies -- 1265.7757 1283.8697 1287.7846 Red. masses -- 1.9365 1.1920 1.1450 Frc consts -- 1.8280 1.1576 1.1188 IR Inten -- 3.3425 10.5191 2.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 2 6 0.05 -0.01 -0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 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 6 0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 6 6 -0.14 -0.04 -0.03 0.01 0.02 0.03 0.00 0.01 0.01 7 1 0.10 0.12 -0.10 0.14 0.23 -0.07 0.00 0.01 0.00 8 1 0.10 -0.12 -0.10 -0.14 0.23 0.07 0.00 -0.01 0.00 9 1 0.47 0.01 0.27 -0.02 0.02 0.11 -0.04 0.00 -0.07 10 1 -0.05 -0.09 0.15 -0.29 0.06 0.34 -0.10 0.09 0.07 11 1 -0.05 0.09 0.15 0.29 0.06 -0.34 -0.10 -0.09 0.07 12 1 0.47 -0.01 0.27 0.02 0.02 -0.11 -0.04 0.00 -0.07 13 1 0.00 -0.09 -0.08 -0.25 0.09 -0.35 0.09 -0.09 0.08 14 1 0.00 0.09 -0.08 0.25 0.09 0.35 0.09 0.09 0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.05 16 6 0.01 0.13 0.01 0.01 -0.01 0.00 0.03 -0.02 -0.01 17 6 0.01 -0.13 0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 18 1 0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 -0.07 19 1 0.02 -0.21 0.13 -0.08 0.04 -0.02 0.00 0.04 -0.03 20 1 0.02 0.21 0.13 0.08 0.04 0.02 0.00 -0.04 -0.03 21 1 0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 -0.64 22 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1290.3942 1295.4360 1298.5965 Red. masses -- 1.5002 1.1765 1.5940 Frc consts -- 1.4717 1.1633 1.5837 IR Inten -- 4.3022 14.6158 11.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.05 -0.01 0.00 0.01 -0.02 -0.01 0.01 2 6 0.09 -0.06 -0.05 -0.01 0.00 0.01 0.02 -0.01 -0.01 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 6 -0.01 0.06 0.02 -0.01 -0.06 0.04 -0.01 0.02 0.03 6 6 0.04 0.02 -0.03 0.01 0.01 -0.03 0.04 0.01 -0.03 7 1 0.19 0.34 -0.10 -0.02 -0.02 0.00 0.00 0.02 -0.01 8 1 -0.19 0.34 0.10 -0.02 0.02 0.00 0.00 0.02 0.01 9 1 -0.01 0.01 0.08 -0.03 -0.01 0.11 0.10 0.01 -0.01 10 1 0.20 -0.33 -0.04 0.28 -0.31 -0.16 -0.01 -0.08 0.06 11 1 -0.20 -0.33 0.04 0.28 0.31 -0.16 0.01 -0.08 -0.06 12 1 0.01 0.01 -0.08 -0.03 0.01 0.11 -0.10 0.01 0.01 13 1 0.21 -0.29 0.13 -0.27 0.33 -0.18 0.01 -0.05 -0.01 14 1 -0.21 -0.29 -0.13 -0.27 -0.33 -0.18 -0.01 -0.05 0.01 15 6 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 -0.14 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 18 1 0.00 -0.14 0.00 0.24 0.00 -0.02 0.00 0.58 0.00 19 1 0.02 0.01 0.00 0.06 0.00 0.00 0.25 0.12 -0.06 20 1 -0.02 0.01 0.00 0.06 0.00 0.00 -0.25 0.12 0.06 21 1 0.00 -0.14 0.00 0.05 0.00 -0.23 0.00 0.63 0.00 22 8 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 23 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.03 -0.01 49 50 51 A A A Frequencies -- 1300.1914 1327.6434 1740.6805 Red. masses -- 1.4973 1.6356 8.4059 Frc consts -- 1.4913 1.6986 15.0063 IR Inten -- 25.1073 14.6036 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 2 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 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 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 6 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 -0.04 0.00 7 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 8 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 9 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 10 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 11 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 12 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 13 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 14 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 0.01 -0.01 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 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 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 20 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 21 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.6625 2665.7115 2687.6813 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5309 4.5269 4.6478 IR Inten -- 20.0292 0.1376 85.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 0.34 0.18 0.27 11 1 0.00 0.00 0.00 0.35 -0.18 0.27 0.34 -0.18 0.27 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.42 0.19 -0.24 0.42 0.20 -0.24 14 1 -0.01 0.01 0.01 -0.42 0.19 0.24 0.42 -0.20 -0.24 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 21 1 0.51 0.00 0.11 0.00 0.00 0.00 0.07 0.00 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.1299 2699.3645 2701.7522 Red. masses -- 1.0671 1.0553 1.0543 Frc consts -- 4.5601 4.5304 4.5345 IR Inten -- 17.4778 53.1255 37.7963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 12 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 16 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 17 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 18 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.39 19 1 0.01 0.28 0.64 -0.01 -0.21 -0.48 0.01 0.18 0.41 20 1 -0.01 0.28 -0.64 -0.01 0.21 -0.48 0.01 -0.18 0.41 21 1 0.00 0.00 0.00 0.53 0.00 0.15 0.62 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1784 2718.6180 2745.7006 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0265 2.9249 28.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 7 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 8 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 9 1 0.02 0.70 -0.01 0.02 0.69 -0.01 0.00 0.05 0.00 10 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 0.40 0.18 0.28 11 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 -0.40 0.18 -0.28 12 1 -0.02 0.70 0.01 0.02 -0.69 -0.01 0.00 0.05 0.00 13 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 0.40 0.16 -0.20 14 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.40 0.16 0.20 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 20 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0894 2764.8734 2777.5295 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9198 96.0602 89.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 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 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 8 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 9 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 11 1 0.40 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 12 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 14 1 -0.39 0.16 0.20 0.00 0.00 0.00 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.676091523.041121667.61227 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 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): 1.99490 1.18496 1.08223 Zero-point vibrational energy 484669.7 (Joules/Mol) 115.83885 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.47 224.47 325.79 332.00 478.66 (Kelvin) 502.76 534.86 657.78 768.99 820.81 895.28 994.34 1077.47 1141.94 1189.69 1287.78 1305.40 1329.83 1374.76 1388.83 1394.47 1427.42 1431.31 1490.23 1509.27 1520.07 1547.10 1561.51 1568.27 1573.00 1606.83 1626.21 1634.85 1647.97 1671.51 1719.07 1741.71 1745.39 1752.89 1770.83 1785.97 1816.84 1821.17 1847.20 1852.83 1856.59 1863.84 1868.39 1870.68 1910.18 2504.45 3820.90 3835.36 3866.97 3874.81 3883.78 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= 0.037977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 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 0.176520D-69 -69.753206 -160.612693 Total V=0 0.143601D+16 15.157159 34.900648 Vib (Bot) 0.441284D-83 -83.355282 -191.932630 Vib (Bot) 1 0.197396D+01 0.295338 0.680041 Vib (Bot) 2 0.129736D+01 0.113060 0.260331 Vib (Bot) 3 0.871182D+00 -0.059891 -0.137904 Vib (Bot) 4 0.853265D+00 -0.068916 -0.158686 Vib (Bot) 5 0.560701D+00 -0.251269 -0.578568 Vib (Bot) 6 0.528186D+00 -0.277213 -0.638307 Vib (Bot) 7 0.489156D+00 -0.310552 -0.715074 Vib (Bot) 8 0.372905D+00 -0.428402 -0.986432 Vib (Bot) 9 0.297979D+00 -0.525815 -1.210734 Vib (Bot) 10 0.269647D+00 -0.569204 -1.310640 Vib (V=0) 0.358991D+02 1.555083 3.580711 Vib (V=0) 1 0.253630D+01 0.404200 0.930706 Vib (V=0) 2 0.189037D+01 0.276548 0.636775 Vib (V=0) 3 0.150447D+01 0.177383 0.408440 Vib (V=0) 4 0.148897D+01 0.172886 0.398084 Vib (V=0) 5 0.125126D+01 0.097346 0.224148 Vib (V=0) 6 0.122731D+01 0.088954 0.204825 Vib (V=0) 7 0.119948D+01 0.078993 0.181889 Vib (V=0) 8 0.112375D+01 0.050668 0.116667 Vib (V=0) 9 0.108206D+01 0.034250 0.078865 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 0.542621D+06 5.734496 13.204166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001352 -0.000004777 0.000003153 2 6 0.000001260 0.000004798 0.000003682 3 6 0.000009266 0.000001940 -0.000003912 4 6 0.000010428 -0.000000792 0.000005885 5 6 0.000010879 0.000000575 0.000005714 6 6 0.000009220 -0.000001640 -0.000003423 7 1 0.000000420 -0.000000001 -0.000000080 8 1 0.000000423 0.000000052 -0.000000147 9 1 -0.000000115 0.000000364 -0.000000834 10 1 -0.000001137 -0.000000987 -0.000001209 11 1 -0.000001216 0.000000998 -0.000001232 12 1 -0.000000154 -0.000000525 -0.000000759 13 1 0.000000247 -0.000002835 0.000004115 14 1 0.000000278 0.000002838 0.000004138 15 6 -0.000100224 -0.000000158 0.000060680 16 6 0.000037365 -0.000029474 -0.000034243 17 6 0.000037328 0.000029333 -0.000034668 18 1 -0.000017820 0.000000111 -0.000025762 19 1 0.000002706 0.000004909 0.000007995 20 1 0.000002672 -0.000004953 0.000008037 21 1 0.000030313 -0.000000019 0.000026491 22 8 -0.000016675 0.000035134 -0.000011554 23 8 -0.000016814 -0.000034891 -0.000012068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100224 RMS 0.000019905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061881 RMS 0.000012199 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 0.08606 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14224 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 0.29839 0.30208 Eigenvalues --- 0.30688 0.31721 0.33280 0.33303 0.34927 Eigenvalues --- 0.41824 0.46301 0.64359 Angle between quadratic step and forces= 62.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010468 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 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R2 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R5 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R6 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R7 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R8 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R9 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R10 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R11 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R12 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R13 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R14 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R17 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 R18 2.07777 -0.00004 0.00000 -0.00018 -0.00018 2.07759 R19 2.71839 0.00006 0.00000 0.00014 0.00014 2.71853 R20 2.71839 0.00006 0.00000 0.00014 0.00014 2.71853 R21 2.94320 0.00003 0.00000 0.00007 0.00007 2.94328 R22 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R23 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R24 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R25 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A4 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A7 1.87395 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A8 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A9 1.84543 0.00000 0.00000 -0.00001 -0.00001 1.84541 A10 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A11 1.90732 0.00001 0.00000 0.00009 0.00009 1.90742 A12 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A13 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A14 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A15 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A16 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A17 1.93615 0.00000 0.00000 0.00002 0.00002 1.93618 A18 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 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 1.93616 0.00000 0.00000 0.00002 0.00002 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 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A25 1.87395 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A26 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A27 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A28 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A29 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A30 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A31 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 A32 1.91190 0.00001 0.00000 0.00005 0.00005 1.91196 A33 1.91190 0.00001 0.00000 0.00005 0.00005 1.91196 A34 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A35 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A36 1.87073 -0.00004 0.00000 -0.00014 -0.00014 1.87058 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 0.00013 0.00013 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 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A44 1.95101 0.00000 0.00000 -0.00002 -0.00002 1.95099 A45 1.95073 0.00002 0.00000 0.00013 0.00013 1.95086 A46 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A47 1.83642 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A48 1.81457 0.00000 0.00000 -0.00005 -0.00005 1.81452 A49 1.91061 0.00002 0.00000 0.00005 0.00005 1.91066 A50 1.91061 0.00002 0.00000 0.00005 0.00005 1.91066 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D3 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D6 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D7 1.03106 0.00001 0.00000 0.00003 0.00003 1.03109 D8 2.12264 0.00000 0.00000 -0.00006 -0.00006 2.12258 D9 -0.01340 0.00000 0.00000 -0.00001 -0.00001 -0.01341 D10 -2.12569 0.00000 0.00000 0.00002 0.00002 -2.12567 D11 1.00380 0.00000 0.00000 0.00005 0.00005 1.00385 D12 3.13983 0.00000 0.00000 0.00000 0.00000 3.13984 D13 -1.03106 0.00000 0.00000 -0.00002 -0.00002 -1.03109 D14 -2.12263 0.00000 0.00000 0.00006 0.00006 -2.12258 D15 0.01340 0.00000 0.00000 0.00001 0.00001 0.01341 D16 2.12569 0.00000 0.00000 -0.00002 -0.00002 2.12567 D17 -0.95495 0.00000 0.00000 -0.00004 -0.00004 -0.95500 D18 1.16879 0.00000 0.00000 -0.00007 -0.00007 1.16872 D19 -3.08421 0.00000 0.00000 -0.00009 -0.00009 -3.08430 D20 -3.11773 0.00000 0.00000 0.00000 0.00000 -3.11773 D21 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D22 1.03620 0.00000 0.00000 -0.00005 -0.00005 1.03615 D23 1.03880 0.00000 0.00000 -0.00004 -0.00004 1.03876 D24 -3.12064 0.00000 0.00000 -0.00007 -0.00007 -3.12071 D25 -1.09045 0.00000 0.00000 -0.00009 -0.00009 -1.09055 D26 0.97656 0.00000 0.00000 0.00001 0.00001 0.97657 D27 -1.25088 0.00000 0.00000 0.00006 0.00006 -1.25082 D28 3.00648 0.00000 0.00000 0.00005 0.00005 3.00653 D29 -1.03558 0.00000 0.00000 0.00005 0.00005 -1.03553 D30 3.02017 0.00001 0.00000 0.00010 0.00010 3.02026 D31 0.99435 0.00000 0.00000 0.00008 0.00008 0.99443 D32 3.11893 0.00000 0.00000 0.00000 0.00000 3.11893 D33 0.89150 0.00000 0.00000 0.00005 0.00005 0.89154 D34 -1.13432 0.00000 0.00000 0.00003 0.00003 -1.13429 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11320 0.00000 0.00000 -0.00003 -0.00003 2.11317 D37 -2.11179 0.00000 0.00000 -0.00005 -0.00005 -2.11184 D38 -2.11320 0.00000 0.00000 0.00003 0.00003 -2.11317 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05817 D41 2.11179 0.00000 0.00000 0.00005 0.00005 2.11184 D42 -2.05819 0.00000 0.00000 0.00002 0.00002 -2.05817 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95495 0.00000 0.00000 0.00004 0.00004 0.95500 D45 3.11772 0.00000 0.00000 0.00001 0.00001 3.11773 D46 -1.03881 0.00000 0.00000 0.00005 0.00005 -1.03876 D47 -1.16879 0.00000 0.00000 0.00007 0.00007 -1.16872 D48 0.99398 0.00000 0.00000 0.00003 0.00003 0.99401 D49 3.12063 0.00000 0.00000 0.00007 0.00007 3.12071 D50 3.08421 0.00000 0.00000 0.00009 0.00009 3.08430 D51 -1.03620 0.00000 0.00000 0.00005 0.00005 -1.03615 D52 1.09045 0.00000 0.00000 0.00009 0.00009 1.09055 D53 -0.97655 0.00000 0.00000 -0.00002 -0.00002 -0.97657 D54 1.25089 0.00000 0.00000 -0.00007 -0.00007 1.25082 D55 -3.00648 0.00000 0.00000 -0.00006 -0.00006 -3.00653 D56 1.03559 0.00000 0.00000 -0.00005 -0.00005 1.03553 D57 -3.02016 -0.00001 0.00000 -0.00010 -0.00010 -3.02026 D58 -0.99434 0.00000 0.00000 -0.00009 -0.00009 -0.99443 D59 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11893 D60 -0.89149 0.00000 0.00000 -0.00005 -0.00005 -0.89154 D61 1.13433 0.00000 0.00000 -0.00004 -0.00004 1.13429 D62 1.75063 0.00000 0.00000 -0.00025 -0.00025 1.75037 D63 -2.33034 0.00000 0.00000 -0.00034 -0.00034 -2.33068 D64 -0.32236 0.00001 0.00000 -0.00027 -0.00027 -0.32263 D65 -1.75064 0.00000 0.00000 0.00026 0.00026 -1.75037 D66 2.33034 0.00000 0.00000 0.00034 0.00034 2.33068 D67 0.32236 -0.00001 0.00000 0.00027 0.00027 0.32263 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.20451 -0.00001 0.00000 -0.00005 -0.00005 2.20446 D70 -2.10087 -0.00001 0.00000 -0.00012 -0.00012 -2.10100 D71 -2.20452 0.00001 0.00000 0.00006 0.00006 -2.20446 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 1.97780 -0.00001 0.00000 -0.00007 -0.00007 1.97773 D74 2.10086 0.00001 0.00000 0.00014 0.00014 2.10100 D75 -1.97781 0.00001 0.00000 0.00009 0.00009 -1.97773 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.88072 0.00000 0.00000 -0.00015 -0.00015 1.88057 D78 -0.19611 0.00000 0.00000 -0.00019 -0.00019 -0.19630 D79 -2.29519 0.00000 0.00000 -0.00013 -0.00013 -2.29532 D80 -1.88071 0.00000 0.00000 0.00013 0.00013 -1.88057 D81 0.19613 0.00000 0.00000 0.00017 0.00017 0.19630 D82 2.29521 0.00000 0.00000 0.00012 0.00012 2.29532 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.739741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5442 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1048 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5507 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5538 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0992 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4385 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4385 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5575 -DE/DX = 0.0 ! ! R22 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4437 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.1068 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4437 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.5811 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.2354 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5811 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.2354 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1771 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3693 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.1432 -DE/DX = 0.0 ! ! A9 A(2,3,17) 105.7352 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.6539 -DE/DX = 0.0 ! ! A11 A(4,3,17) 109.2817 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4622 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9969 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5279 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2578 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.5386 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9335 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.5148 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9969 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.5386 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9335 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5278 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2578 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.5148 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3693 -DE/DX = 0.0 ! ! A26 A(1,6,12) 113.1432 -DE/DX = 0.0 ! ! A27 A(1,6,16) 105.7353 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.654 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2815 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4622 -DE/DX = 0.0 ! ! A31 A(18,15,21) 115.5495 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5441 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5439 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.3403 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.3404 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.1848 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6948 -DE/DX = 0.0 ! ! A38 A(6,16,19) 111.7847 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.7683 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.119 -DE/DX = 0.0 ! ! A41 A(17,16,23) 105.219 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.9672 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6948 -DE/DX = 0.0 ! ! A44 A(3,17,20) 111.7845 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.7686 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.119 -DE/DX = 0.0 ! ! A47 A(16,17,22) 105.219 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.9671 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.4698 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.4698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.06 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.06 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.5136 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.8994 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 59.0754 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.6181 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -0.7677 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.7929 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.5135 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.8992 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -59.0756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.618 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.7677 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.7929 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7149 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9668 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -176.7123 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.6326 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -56.951 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 59.37 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 59.5189 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -178.7994 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -62.4784 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.9525 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.6702 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.2589 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -59.3343 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 173.0429 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.972 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.7017 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 51.079 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.9919 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.0775 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.9967 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.0773 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 117.9259 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.9969 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -117.9257 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7147 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.6325 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -59.5192 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -66.9669 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 56.9508 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 178.7992 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.7121 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -59.3701 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 62.4782 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.9522 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 71.6707 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.2584 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 59.3347 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -173.0425 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.9716 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.7015 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -51.0786 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.9923 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 100.3036 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -133.5189 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -18.4701 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -100.3042 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 133.5185 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 18.4697 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0002 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.3089 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.3713 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.3095 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.3195 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.3705 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.3204 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0006 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 107.7573 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.2365 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -131.5049 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -107.7565 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.2374 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 18:27:16 2017.