Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7764. 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 29-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.41239 -0.00257 0.31842 C 0.63417 0.69179 -0.96761 C 0.63392 -0.68734 -0.97208 H 3.45163 -0.00261 -0.03315 H 2.26554 -0.00545 1.40631 H 0.25097 1.43738 -1.63504 H 0.24646 -1.42983 -1.64019 O 1.74372 -1.16537 -0.2433 O 1.74607 1.16422 -0.23733 C -2.07856 0.77498 -0.5711 C -2.08181 -0.76686 -0.57541 C -1.01858 -1.3661 0.31187 C -0.59152 -0.71892 1.44075 C -0.58777 0.7106 1.44389 C -1.01041 1.36473 0.31699 H -1.99887 1.16258 -1.6037 H -3.06516 -1.13067 -0.20535 H -0.8639 -2.43843 0.1938 H -0.08538 -1.24967 2.24208 H -0.07905 1.23521 2.24761 H -0.85133 2.43711 0.20441 H -2.00092 -1.14903 -1.61002 H -3.05931 1.14076 -0.19601 Add virtual bond connecting atoms C12 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H7 Dist= 4.40D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.14D+00. Add virtual bond connecting atoms C15 and H6 Dist= 4.39D+00. Add virtual bond connecting atoms H16 and H6 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0971 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4542 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.454 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3791 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0715 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4117 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1926 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0713 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4111 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.3252 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.2668 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.327 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.5418 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5091 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.1058 calculate D2E/DX2 analytically ! ! R18 R(10,23) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5089 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1119 calculate D2E/DX2 analytically ! ! R21 R(11,22) 1.1059 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.3695 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.0898 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.4295 calculate D2E/DX2 analytically ! ! R25 R(13,19) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.3698 calculate D2E/DX2 analytically ! ! R27 R(14,20) 1.0863 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.3777 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.165 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.1579 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.6139 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.6378 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4564 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 133.925 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.6624 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.9792 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 111.7799 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 100.66 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 134.0373 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 109.6906 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.8646 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 111.822 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 100.6502 calculate D2E/DX2 analytically ! ! A17 A(2,6,16) 105.1879 calculate D2E/DX2 analytically ! ! A18 A(15,6,16) 56.3713 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 106.8725 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 106.8654 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 113.1992 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.368 calculate D2E/DX2 analytically ! ! A23 A(11,10,23) 109.1499 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 111.1943 calculate D2E/DX2 analytically ! ! A25 A(15,10,23) 107.2913 calculate D2E/DX2 analytically ! ! A26 A(16,10,23) 105.2632 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 113.2034 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.1553 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 110.3667 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 107.3093 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 111.183 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.2478 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 93.6448 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 95.7993 calculate D2E/DX2 analytically ! ! A35 A(3,12,18) 97.6856 calculate D2E/DX2 analytically ! ! A36 A(7,12,11) 84.2987 calculate D2E/DX2 analytically ! ! A37 A(7,12,13) 122.337 calculate D2E/DX2 analytically ! ! A38 A(7,12,18) 78.7563 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 121.115 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.2807 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 120.6645 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.3716 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 121.4976 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 119.0614 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.3535 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 119.0648 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 121.5036 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 93.794 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 95.9694 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 97.584 calculate D2E/DX2 analytically ! ! A51 A(6,15,10) 84.3841 calculate D2E/DX2 analytically ! ! A52 A(6,15,14) 122.5591 calculate D2E/DX2 analytically ! ! A53 A(6,15,21) 78.6604 calculate D2E/DX2 analytically ! ! A54 A(10,15,14) 121.0565 calculate D2E/DX2 analytically ! ! A55 A(10,15,21) 115.2783 calculate D2E/DX2 analytically ! ! A56 A(14,15,21) 120.6488 calculate D2E/DX2 analytically ! ! A57 A(6,16,10) 97.2919 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -122.535 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 110.3148 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -6.5006 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 122.5989 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -110.2397 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 6.5597 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -0.4111 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 153.1276 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,12) -98.114 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -153.4362 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.1026 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 108.861 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,7) 97.7512 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -108.71 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0484 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,16) 64.1467 calculate D2E/DX2 analytically ! ! D17 D(9,2,6,16) -143.2397 calculate D2E/DX2 analytically ! ! D18 D(3,2,9,1) -4.2274 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,1) -163.6288 calculate D2E/DX2 analytically ! ! D20 D(15,2,9,1) 109.4006 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,10) -64.1879 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,14) 57.5996 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,21) 179.6726 calculate D2E/DX2 analytically ! ! D24 D(9,2,15,10) -179.0886 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,14) -57.3011 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,21) 64.7719 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,1) 4.0649 calculate D2E/DX2 analytically ! ! D28 D(7,3,8,1) 163.8797 calculate D2E/DX2 analytically ! ! D29 D(12,3,8,1) -109.4401 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,11) 64.1204 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) -57.6784 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,18) -179.7505 calculate D2E/DX2 analytically ! ! D33 D(8,3,12,11) 179.0072 calculate D2E/DX2 analytically ! ! D34 D(8,3,12,13) 57.2084 calculate D2E/DX2 analytically ! ! D35 D(8,3,12,18) -64.8638 calculate D2E/DX2 analytically ! ! D36 D(16,6,15,10) 16.1511 calculate D2E/DX2 analytically ! ! D37 D(16,6,15,14) 139.6723 calculate D2E/DX2 analytically ! ! D38 D(16,6,15,21) -101.0642 calculate D2E/DX2 analytically ! ! D39 D(2,6,16,10) 29.5211 calculate D2E/DX2 analytically ! ! D40 D(15,6,16,10) -22.3882 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,12) 0.1434 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,17) 119.5887 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,22) -125.2019 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) 125.5016 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,17) -115.0531 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,22) 0.1563 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,12) -119.2728 calculate D2E/DX2 analytically ! ! D48 D(23,10,11,17) 0.1725 calculate D2E/DX2 analytically ! ! D49 D(23,10,11,22) 115.3819 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,2) 68.708 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,6) 94.3003 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,14) -30.5918 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,21) 168.9376 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,2) -56.2045 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,6) -30.6122 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -155.5043 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) 44.025 calculate D2E/DX2 analytically ! ! D58 D(23,10,15,2) -170.8137 calculate D2E/DX2 analytically ! ! D59 D(23,10,15,6) -145.2214 calculate D2E/DX2 analytically ! ! D60 D(23,10,15,14) 89.8865 calculate D2E/DX2 analytically ! ! D61 D(23,10,15,21) -70.5841 calculate D2E/DX2 analytically ! ! D62 D(11,10,16,6) -94.8803 calculate D2E/DX2 analytically ! ! D63 D(15,10,16,6) 31.6071 calculate D2E/DX2 analytically ! ! D64 D(23,10,16,6) 147.4727 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,3) -68.6776 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,7) -94.2466 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,13) 30.3385 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,18) -168.9476 calculate D2E/DX2 analytically ! ! D69 D(17,11,12,3) 170.8226 calculate D2E/DX2 analytically ! ! D70 D(17,11,12,7) 145.2536 calculate D2E/DX2 analytically ! ! D71 D(17,11,12,13) -90.1613 calculate D2E/DX2 analytically ! ! D72 D(17,11,12,18) 70.5526 calculate D2E/DX2 analytically ! ! D73 D(22,11,12,3) 56.2275 calculate D2E/DX2 analytically ! ! D74 D(22,11,12,7) 30.6585 calculate D2E/DX2 analytically ! ! D75 D(22,11,12,13) 155.2436 calculate D2E/DX2 analytically ! ! D76 D(22,11,12,18) -44.0425 calculate D2E/DX2 analytically ! ! D77 D(3,12,13,14) 65.9152 calculate D2E/DX2 analytically ! ! D78 D(3,12,13,19) -102.1462 calculate D2E/DX2 analytically ! ! D79 D(7,12,13,14) 72.2717 calculate D2E/DX2 analytically ! ! D80 D(7,12,13,19) -95.7897 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,14) -31.8977 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,19) 160.0409 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) 168.4186 calculate D2E/DX2 analytically ! ! D84 D(18,12,13,19) 0.3572 calculate D2E/DX2 analytically ! ! D85 D(12,13,14,15) -0.0591 calculate D2E/DX2 analytically ! ! D86 D(12,13,14,20) -168.3706 calculate D2E/DX2 analytically ! ! D87 D(19,13,14,15) 168.2993 calculate D2E/DX2 analytically ! ! D88 D(19,13,14,20) -0.0123 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,2) -66.0278 calculate D2E/DX2 analytically ! ! D90 D(13,14,15,6) -72.3609 calculate D2E/DX2 analytically ! ! D91 D(13,14,15,10) 32.0566 calculate D2E/DX2 analytically ! ! D92 D(13,14,15,21) -168.5141 calculate D2E/DX2 analytically ! ! D93 D(20,14,15,2) 101.9852 calculate D2E/DX2 analytically ! ! D94 D(20,14,15,6) 95.6521 calculate D2E/DX2 analytically ! ! D95 D(20,14,15,10) -159.9304 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,21) -0.5011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412387 -0.002567 0.318422 2 6 0 0.634173 0.691789 -0.967608 3 6 0 0.633924 -0.687337 -0.972081 4 1 0 3.451634 -0.002606 -0.033149 5 1 0 2.265542 -0.005452 1.406312 6 1 0 0.250965 1.437377 -1.635039 7 1 0 0.246456 -1.429826 -1.640186 8 8 0 1.743715 -1.165369 -0.243304 9 8 0 1.746065 1.164215 -0.237328 10 6 0 -2.078555 0.774976 -0.571101 11 6 0 -2.081810 -0.766864 -0.575411 12 6 0 -1.018575 -1.366099 0.311871 13 6 0 -0.591524 -0.718915 1.440750 14 6 0 -0.587770 0.710600 1.443888 15 6 0 -1.010407 1.364730 0.316987 16 1 0 -1.998867 1.162577 -1.603703 17 1 0 -3.065157 -1.130665 -0.205345 18 1 0 -0.863895 -2.438429 0.193804 19 1 0 -0.085376 -1.249667 2.242083 20 1 0 -0.079047 1.235210 2.247608 21 1 0 -0.851329 2.437108 0.204408 22 1 0 -2.000922 -1.149028 -1.610023 23 1 0 -3.059307 1.140755 -0.196014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301749 0.000000 3 C 2.301573 1.379133 0.000000 4 H 1.097104 3.048522 3.047940 0.000000 5 H 1.097760 2.963614 2.963764 1.865173 0.000000 6 H 3.249799 1.071547 2.258446 3.857964 3.923021 7 H 3.250303 2.259189 1.071348 3.859105 3.922588 8 O 1.454224 2.281389 1.411122 2.076817 2.083013 9 O 1.454037 1.411665 2.281439 2.076566 2.083154 10 C 4.643747 2.742814 3.107521 5.610438 4.836363 11 C 4.645524 3.107740 2.745703 5.612231 4.838021 12 C 3.691986 2.933180 2.200001 4.686248 3.719487 13 C 3.285766 3.048378 2.706376 4.362637 2.945003 14 C 3.282716 2.703481 3.046912 4.359712 2.942029 15 C 3.685786 2.192642 2.928566 4.679959 3.714279 16 H 4.950887 2.749392 3.279134 5.790704 5.348800 17 H 5.616977 4.193737 3.803633 6.615945 5.681540 18 H 4.084480 3.659419 2.582455 4.960699 4.145230 19 H 3.390361 3.819570 3.341326 4.386603 2.788082 20 H 3.385424 3.337904 3.817186 4.381752 2.782826 21 H 4.076378 2.574194 3.654074 4.952184 4.138304 22 H 4.950815 3.277961 2.750008 5.790612 5.348716 23 H 5.613490 3.799832 4.193347 6.612575 5.677610 6 7 8 9 10 6 H 0.000000 7 H 2.867211 0.000000 8 O 3.307494 2.064704 0.000000 9 O 2.064834 3.308457 2.329593 0.000000 10 C 2.645260 3.377835 4.299086 3.858838 0.000000 11 C 3.379842 2.644634 3.860537 4.300697 1.541849 12 C 3.641657 2.326992 2.824670 3.787789 2.547037 13 C 3.849657 3.271051 2.913537 3.438960 2.913849 14 C 3.272839 3.845630 3.435360 2.911879 2.507342 15 C 2.325240 3.635901 3.781602 2.818796 1.509122 16 H 2.266769 3.429775 4.612693 3.986414 1.105826 17 H 4.431200 3.621470 4.809147 5.330605 2.176839 18 H 4.428256 2.369320 2.934514 4.469542 3.519439 19 H 4.729208 3.900587 3.087042 3.915160 3.998243 20 H 3.901888 4.724755 3.910228 3.083988 3.486398 21 H 2.366026 4.422764 4.462347 2.926063 2.206849 22 H 3.429448 2.265053 3.986288 4.612515 2.187962 23 H 3.621695 4.429626 5.328176 4.805607 1.111917 11 12 13 14 15 11 C 0.000000 12 C 1.508914 0.000000 13 C 2.507620 1.369521 0.000000 14 C 2.914211 2.404108 1.429523 0.000000 15 C 2.547150 2.730846 2.404139 1.369823 0.000000 16 H 2.187923 3.320331 3.845689 3.388700 2.169555 17 H 1.111877 2.124015 2.999671 3.499668 3.274420 18 H 2.206612 1.089843 2.141445 3.399314 3.807973 19 H 3.486706 2.147123 1.086286 2.175353 3.375907 20 H 3.998599 3.375885 2.175375 1.086269 2.147441 21 H 3.519608 3.808399 3.399488 2.141636 1.089942 22 H 1.105900 2.169286 3.388011 3.844683 3.318654 23 H 2.176799 3.272133 3.496759 2.997133 2.123988 16 17 18 19 20 16 H 0.000000 17 H 2.889868 0.000000 18 H 4.181679 2.591355 0.000000 19 H 4.926504 3.857870 2.492929 0.000000 20 H 4.303903 4.531136 4.281322 2.484891 0.000000 21 H 2.492095 4.218760 4.875565 4.281485 2.493119 22 H 2.311615 1.762400 2.491822 4.303274 4.925395 23 H 1.762554 2.271447 4.216912 4.527991 3.855147 21 22 23 21 H 0.000000 22 H 4.180203 0.000000 23 H 2.591532 2.891834 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 2.412387 -0.002567 0.318422 2 6 0 0.634173 0.691789 -0.967608 3 6 0 0.633924 -0.687337 -0.972081 4 1 0 3.451634 -0.002606 -0.033149 5 1 0 2.265542 -0.005452 1.406312 6 1 0 0.250965 1.437377 -1.635039 7 1 0 0.246456 -1.429826 -1.640186 8 8 0 1.743715 -1.165369 -0.243304 9 8 0 1.746065 1.164215 -0.237328 10 6 0 -2.078555 0.774976 -0.571101 11 6 0 -2.081810 -0.766864 -0.575411 12 6 0 -1.018575 -1.366099 0.311871 13 6 0 -0.591524 -0.718915 1.440750 14 6 0 -0.587770 0.710600 1.443888 15 6 0 -1.010407 1.364730 0.316987 16 1 0 -1.998867 1.162577 -1.603703 17 1 0 -3.065157 -1.130665 -0.205345 18 1 0 -0.863895 -2.438429 0.193804 19 1 0 -0.085376 -1.249667 2.242083 20 1 0 -0.079047 1.235210 2.247608 21 1 0 -0.851329 2.437108 0.204408 22 1 0 -2.000922 -1.149028 -1.610023 23 1 0 -3.059307 1.140755 -0.196014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511046 1.0797009 0.9904147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.558750871178 -0.004851474777 0.601730328595 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 1.198413563186 1.307291607738 -1.828514170080 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 1.197942708213 -1.298878834948 -1.836966915072 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 H4 Shell 4 S 6 bf 13 - 13 6.522643085592 -0.004925410084 -0.062642577670 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 H5 Shell 5 S 6 bf 14 - 14 4.281254036539 -0.010303301326 2.657544491300 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 H6 Shell 6 S 6 bf 15 - 15 0.474255560560 2.716248822721 -3.089775972678 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 H7 Shell 7 S 6 bf 16 - 16 0.465734134355 -2.701979613643 -3.099502393084 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 O8 Shell 8 SP 6 bf 17 - 20 3.295143654405 -2.202228649710 -0.459777973126 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 O9 Shell 9 SP 6 bf 21 - 24 3.299585039809 2.200047113309 -0.448484969756 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 C10 Shell 10 SP 6 bf 25 - 28 -3.927899410935 1.464492871548 -1.079224530308 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 C11 Shell 11 SP 6 bf 29 - 32 -3.934050819611 -1.449162468441 -1.087369249941 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 C12 Shell 12 SP 6 bf 33 - 36 -1.924827990784 -2.581552749115 0.589350732698 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 C13 Shell 13 SP 6 bf 37 - 40 -1.117818409050 -1.358552328503 2.722622879864 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 C14 Shell 14 SP 6 bf 41 - 44 -1.110724052539 1.342839523497 2.728552840469 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 C15 Shell 15 SP 6 bf 45 - 48 -1.909392087627 2.578966174772 0.599018571594 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 H16 Shell 16 S 6 bf 49 - 49 -3.777310826843 2.196952592286 -3.030559514578 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 H17 Shell 17 S 6 bf 50 - 50 -5.792307425816 -2.136646502017 -0.388045858848 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 H18 Shell 18 S 6 bf 51 - 51 -1.632525396050 -4.607962808317 0.366236437367 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 52 - 52 -0.161337426863 -2.361528367918 4.236922791108 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 53 - 53 -0.149376785913 2.334208634551 4.247363527992 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 54 - 54 -1.608777990349 4.605466869581 0.386275093280 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 H22 Shell 22 S 6 bf 55 - 55 -3.781194738955 -2.171347784657 -3.042502583738 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 H23 Shell 23 S 6 bf 56 - 56 -5.781252012155 2.155715229414 -0.370412824302 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 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 382.0710744217 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) = -0.831330312980E-02 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=8.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.54D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.00D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.28D-06 Max=9.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.90D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.52D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=9.91D-08 Max=7.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.30D-08 Max=9.78D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=9.96D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16751 -1.08732 -1.05794 -0.96535 -0.95407 Alpha occ. eigenvalues -- -0.94896 -0.87030 -0.80271 -0.79096 -0.76401 Alpha occ. eigenvalues -- -0.65923 -0.63374 -0.62278 -0.60052 -0.58301 Alpha occ. eigenvalues -- -0.56825 -0.55506 -0.53047 -0.50622 -0.49874 Alpha occ. eigenvalues -- -0.49251 -0.48476 -0.46348 -0.46265 -0.44424 Alpha occ. eigenvalues -- -0.43071 -0.42327 -0.39004 -0.31147 -0.30026 Alpha virt. eigenvalues -- 0.01765 0.02381 0.06103 0.08302 0.08738 Alpha virt. eigenvalues -- 0.11209 0.14365 0.14853 0.16304 0.17134 Alpha virt. eigenvalues -- 0.17255 0.18333 0.18443 0.18885 0.19178 Alpha virt. eigenvalues -- 0.20421 0.20843 0.20887 0.21234 0.21756 Alpha virt. eigenvalues -- 0.22035 0.22665 0.23047 0.23512 0.24070 Alpha virt. eigenvalues -- 0.24163 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16751 -1.08732 -1.05794 -0.96535 -0.95407 1 1 C 1S 0.32509 -0.12366 0.00078 -0.34846 0.26563 2 1PX -0.15293 0.02540 0.00005 -0.02607 0.02754 3 1PY 0.00032 0.00023 0.24756 -0.00021 0.00070 4 1PZ -0.11643 0.03718 0.00049 -0.03154 -0.00288 5 2 C 1S 0.30220 0.08183 0.15922 0.37034 -0.22913 6 1PX 0.13559 -0.09677 0.11911 -0.00958 0.00395 7 1PY -0.07449 -0.01659 0.11534 -0.08409 0.05531 8 1PZ 0.09812 -0.00582 0.07837 -0.05796 0.00172 9 3 C 1S 0.30243 0.08084 -0.15908 0.36941 -0.22749 10 1PX 0.13589 -0.09696 -0.11859 -0.00912 0.00299 11 1PY 0.07362 0.01738 0.11623 0.08513 -0.05652 12 1PZ 0.09891 -0.00618 -0.07789 -0.05721 0.00139 13 4 H 1S 0.09805 -0.04805 0.00029 -0.16023 0.12987 14 5 H 1S 0.10494 -0.03401 0.00026 -0.17231 0.10670 15 6 H 1S 0.07467 0.05978 0.06791 0.16565 -0.08140 16 7 H 1S 0.07464 0.05947 -0.06799 0.16460 -0.07977 17 8 O 1S 0.46801 -0.14743 -0.62269 -0.06443 0.07278 18 1PX -0.06430 -0.03361 0.06045 -0.17184 0.13814 19 1PY 0.21113 -0.05285 -0.08813 -0.04785 0.04333 20 1PZ -0.02757 -0.00910 0.02957 -0.14534 0.08846 21 9 O 1S 0.46704 -0.14544 0.62358 -0.06529 0.07485 22 1PX -0.06458 -0.03388 -0.06039 -0.17229 0.13917 23 1PY -0.21071 0.05270 -0.08855 0.04919 -0.04455 24 1PZ -0.02840 -0.00901 -0.02964 -0.14528 0.08865 25 10 C 1S 0.05236 0.35894 0.01688 0.12614 0.37434 26 1PX 0.01953 0.06093 0.00834 -0.00713 -0.05573 27 1PY -0.00805 -0.05543 0.01107 -0.01999 -0.07315 28 1PZ 0.00938 0.05353 0.00327 -0.05375 -0.03766 29 11 C 1S 0.05228 0.35871 -0.01825 0.12315 0.37968 30 1PX 0.01948 0.06101 -0.00840 -0.00793 -0.05400 31 1PY 0.00797 0.05501 0.01087 0.02210 0.07043 32 1PZ 0.00941 0.05384 -0.00339 -0.05431 -0.03614 33 12 C 1S 0.07706 0.34508 -0.04884 -0.08477 -0.02856 34 1PX 0.01876 -0.02908 -0.01463 -0.03213 -0.13203 35 1PY 0.02741 0.10724 0.00169 -0.03784 -0.01598 36 1PZ -0.00069 0.01366 0.00361 -0.13641 -0.13106 37 13 C 1S 0.07722 0.31555 -0.02453 -0.31860 -0.28930 38 1PX 0.00639 -0.04503 -0.00233 -0.00078 -0.03283 39 1PY 0.01415 0.05076 0.01691 -0.06726 -0.06317 40 1PZ -0.03258 -0.10759 0.01363 -0.00123 -0.00020 41 14 C 1S 0.07742 0.31562 0.02361 -0.31544 -0.29404 42 1PX 0.00638 -0.04525 0.00265 -0.00090 -0.03180 43 1PY -0.01390 -0.04999 0.01720 0.06947 0.06001 44 1PZ -0.03277 -0.10794 -0.01329 -0.00229 0.00223 45 15 C 1S 0.07751 0.34553 0.04799 -0.07851 -0.03838 46 1PX 0.01885 -0.02974 0.01500 -0.03171 -0.13173 47 1PY -0.02751 -0.10707 0.00208 0.03873 0.01692 48 1PZ -0.00086 0.01319 -0.00369 -0.13616 -0.13102 49 16 H 1S 0.02161 0.13689 0.00968 0.08468 0.17061 50 17 H 1S 0.01690 0.13842 -0.00702 0.04630 0.17756 51 18 H 1S 0.02719 0.11087 -0.02681 -0.01371 -0.00877 52 19 H 1S 0.02558 0.08999 -0.01176 -0.13319 -0.12426 53 20 H 1S 0.02568 0.09001 0.01153 -0.13184 -0.12627 54 21 H 1S 0.02742 0.11110 0.02668 -0.01074 -0.01346 55 22 H 1S 0.02160 0.13683 -0.01021 0.08327 0.17305 56 23 H 1S 0.01694 0.13857 0.00646 0.04756 0.17501 6 7 8 9 10 O O O O O Eigenvalues -- -0.94896 -0.87030 -0.80271 -0.79096 -0.76401 1 1 C 1S 0.00543 0.45489 0.00018 0.00010 0.04471 2 1PX 0.00051 0.09975 0.00033 0.00026 0.02765 3 1PY -0.06628 -0.00063 0.26748 0.11274 0.00122 4 1PZ 0.00023 0.08107 0.00081 0.00008 0.01509 5 2 C 1S 0.07231 0.23781 -0.32928 -0.11457 -0.03668 6 1PX -0.04923 -0.12824 -0.01489 -0.01642 -0.05772 7 1PY 0.05807 -0.21541 -0.23155 -0.08002 0.07639 8 1PZ 0.00194 -0.09966 0.03791 -0.01104 0.02477 9 3 C 1S -0.08186 0.23766 0.32984 0.11498 -0.03415 10 1PX 0.04874 -0.12812 0.01427 0.01633 -0.05711 11 1PY 0.05562 0.21625 -0.23096 -0.07980 -0.07827 12 1PZ -0.00053 -0.09834 -0.03894 0.01005 0.02385 13 4 H 1S 0.00260 0.24164 0.00011 0.00016 0.03399 14 5 H 1S 0.00254 0.23948 0.00016 -0.00012 0.01975 15 6 H 1S 0.07386 0.09213 -0.25485 -0.06668 0.02447 16 7 H 1S -0.07777 0.09199 0.25494 0.06693 0.02659 17 8 O 1S 0.09482 -0.36911 -0.11332 -0.05197 0.03240 18 1PX 0.05426 0.10664 -0.28580 -0.12861 0.01523 19 1PY 0.02245 0.16921 -0.05948 -0.02423 -0.03429 20 1PZ 0.02449 0.08397 -0.22215 -0.07977 0.03045 21 9 O 1S -0.09324 -0.36979 0.11244 0.05189 0.03304 22 1PX -0.04887 0.10616 0.28553 0.12891 0.01793 23 1PY 0.02111 -0.16966 -0.06137 -0.02506 0.03354 24 1PZ -0.02013 0.08279 0.22164 0.07922 0.03295 25 10 C 1S 0.24713 -0.05261 -0.05078 0.35248 -0.14254 26 1PX 0.06268 0.02806 -0.00311 -0.02823 0.16332 27 1PY 0.14377 0.00730 -0.02745 0.19067 0.15402 28 1PZ 0.05379 -0.01821 0.03771 -0.02748 0.11470 29 11 C 1S -0.24117 -0.05207 0.05175 -0.35170 -0.14337 30 1PX -0.06295 0.02805 0.00214 0.02833 0.16265 31 1PY 0.14545 -0.00765 -0.02621 0.19114 -0.15490 32 1PZ -0.05328 -0.01812 -0.03837 0.02814 0.11397 33 12 C 1S -0.45207 -0.02289 -0.09526 0.03335 0.36107 34 1PX 0.01515 0.02619 -0.00739 0.18760 0.01407 35 1PY 0.01397 0.00329 -0.00836 0.00396 -0.13998 36 1PZ -0.02284 -0.02540 -0.13697 0.21625 -0.03405 37 13 C 1S -0.23577 -0.03375 -0.16890 0.24887 -0.20656 38 1PX 0.03543 0.01974 0.01428 0.02553 -0.08276 39 1PY 0.16272 -0.00002 0.11245 -0.16145 -0.22450 40 1PZ 0.09791 -0.00194 0.01360 -0.01350 -0.21312 41 14 C 1S 0.23319 -0.03423 0.17062 -0.24828 -0.20663 42 1PX -0.03509 0.01989 -0.01327 -0.02640 -0.08167 43 1PY 0.16381 -0.00043 0.11087 -0.16208 0.22580 44 1PZ -0.09715 -0.00180 -0.01196 0.01358 -0.21211 45 15 C 1S 0.45223 -0.02361 0.09271 -0.03494 0.36135 46 1PX -0.01759 0.02642 0.00680 -0.18796 0.01397 47 1PY 0.01406 -0.00353 -0.01040 0.00518 0.14005 48 1PZ 0.02188 -0.02576 0.13757 -0.21574 -0.03336 49 16 H 1S 0.11642 -0.00792 -0.05498 0.20889 -0.08908 50 17 H 1S -0.11284 -0.03860 0.01936 -0.20035 -0.09724 51 18 H 1S -0.21421 -0.00978 -0.02581 0.01575 0.25154 52 19 H 1S -0.10344 -0.00981 -0.09928 0.15865 -0.14544 53 20 H 1S 0.10233 -0.01001 0.10021 -0.15827 -0.14549 54 21 H 1S 0.21416 -0.01024 0.02375 -0.01695 0.25153 55 22 H 1S -0.11401 -0.00762 0.05547 -0.20841 -0.08929 56 23 H 1S 0.11578 -0.03893 -0.01873 0.20076 -0.09657 11 12 13 14 15 O O O O O Eigenvalues -- -0.65923 -0.63374 -0.62278 -0.60052 -0.58301 1 1 C 1S -0.09748 -0.00374 0.02976 -0.00022 0.12694 2 1PX -0.24096 -0.31261 -0.09201 0.00024 0.20104 3 1PY 0.00042 -0.00029 -0.00092 0.16264 -0.00056 4 1PZ -0.12663 0.32257 0.34912 -0.00170 0.28699 5 2 C 1S -0.06456 -0.02128 0.02591 0.04019 0.04676 6 1PX 0.11995 -0.00823 -0.16605 -0.11808 0.17529 7 1PY -0.26281 -0.02111 0.08810 0.03084 0.15572 8 1PZ 0.19243 0.19692 0.06418 -0.06142 0.04358 9 3 C 1S -0.06462 -0.02120 0.02561 -0.04108 0.04640 10 1PX 0.12034 -0.00806 -0.16655 0.11837 0.17552 11 1PY 0.26169 0.01989 -0.08842 0.03115 -0.15580 12 1PZ 0.19369 0.19673 0.06339 0.06280 0.04344 13 4 H 1S -0.17557 -0.26190 -0.11081 0.00037 0.14157 14 5 H 1S -0.12289 0.23577 0.24667 -0.00163 0.24664 15 6 H 1S -0.26054 -0.08390 0.06546 0.10009 0.02304 16 7 H 1S -0.26054 -0.08335 0.06610 -0.10161 0.02191 17 8 O 1S -0.15134 -0.07749 0.09739 0.02370 -0.07513 18 1PX -0.06251 -0.24092 -0.10849 -0.13959 -0.25629 19 1PY 0.27052 0.07419 -0.17160 -0.03727 -0.08782 20 1PZ 0.02704 0.20571 0.20542 -0.12008 -0.14891 21 9 O 1S -0.15124 -0.07756 0.09736 -0.02472 -0.07513 22 1PX -0.06317 -0.24067 -0.10828 0.14071 -0.25565 23 1PY -0.27028 -0.07486 0.17050 -0.04035 0.08895 24 1PZ 0.02546 0.20596 0.20580 0.11896 -0.14755 25 10 C 1S 0.00643 0.01671 -0.00674 -0.17480 0.00339 26 1PX -0.00221 -0.06733 0.17472 0.17836 -0.25259 27 1PY -0.06113 0.07503 -0.13737 -0.06711 -0.01747 28 1PZ 0.16213 -0.14048 0.01264 0.07441 0.25047 29 11 C 1S 0.00566 0.01662 -0.00584 0.17489 0.00413 30 1PX -0.00158 -0.06771 0.17458 -0.17793 -0.25321 31 1PY 0.06054 -0.07391 0.13622 -0.06587 0.01692 32 1PZ 0.16260 -0.14077 0.01314 -0.07627 0.25050 33 12 C 1S 0.02988 0.00928 -0.05367 -0.21647 -0.01652 34 1PX -0.05990 0.08068 0.03388 -0.04042 -0.05522 35 1PY 0.13820 -0.18879 0.25113 0.17351 0.00456 36 1PZ 0.05688 -0.03793 -0.06628 0.13975 0.11631 37 13 C 1S -0.05447 -0.00755 -0.04195 0.21906 -0.01532 38 1PX -0.10796 0.15323 -0.02973 0.05088 -0.07494 39 1PY 0.02744 -0.12137 0.16761 -0.11766 -0.05060 40 1PZ -0.16215 0.12380 -0.17740 0.14152 -0.02853 41 14 C 1S -0.05383 -0.00825 -0.04361 -0.21893 -0.01630 42 1PX -0.10794 0.15392 -0.03063 -0.05126 -0.07445 43 1PY -0.02585 0.11957 -0.16760 -0.11677 0.05067 44 1PZ -0.16216 0.12410 -0.17873 -0.14173 -0.02861 45 15 C 1S 0.02919 0.00940 -0.05257 0.21673 -0.01614 46 1PX -0.06071 0.08182 0.03304 0.04145 -0.05424 47 1PY -0.13894 0.18851 -0.24994 0.17420 -0.00310 48 1PZ 0.05691 -0.03769 -0.06870 -0.13922 0.11571 49 16 H 1S -0.12015 0.10628 -0.03380 -0.13515 -0.17861 50 17 H 1S 0.02370 0.03421 -0.13329 0.18473 0.20877 51 18 H 1S -0.08851 0.13473 -0.17746 -0.24122 -0.02373 52 19 H 1S -0.14316 0.14328 -0.16391 0.23312 -0.02619 53 20 H 1S -0.14265 0.14273 -0.16527 -0.23287 -0.02687 54 21 H 1S -0.08945 0.13479 -0.17615 0.24145 -0.02207 55 22 H 1S -0.12066 0.10604 -0.03283 0.13574 -0.17865 56 23 H 1S 0.02456 0.03391 -0.13400 -0.18520 0.20825 16 17 18 19 20 O O O O O Eigenvalues -- -0.56825 -0.55506 -0.53047 -0.50622 -0.49874 1 1 C 1S 0.00000 0.09118 -0.01980 0.00049 -0.06329 2 1PX 0.00037 0.24996 0.06005 -0.00377 0.34529 3 1PY 0.32799 -0.00068 0.00069 -0.07740 -0.00171 4 1PZ 0.00151 -0.06011 -0.03625 -0.00155 0.07864 5 2 C 1S 0.17746 -0.06646 0.02005 -0.06303 0.04742 6 1PX -0.20330 0.18609 -0.06285 0.00691 -0.03657 7 1PY 0.11542 0.15329 -0.06390 -0.01569 -0.34414 8 1PZ -0.21251 0.20621 0.00697 0.01825 0.17616 9 3 C 1S -0.17762 -0.06625 0.01936 0.06201 0.04880 10 1PX 0.20379 0.18568 -0.06235 -0.00660 -0.03564 11 1PY 0.11397 -0.15483 0.06417 -0.02203 0.34284 12 1PZ 0.21305 0.20441 0.00734 -0.02172 0.17747 13 4 H 1S -0.00011 0.23587 0.04180 -0.00216 0.20576 14 5 H 1S 0.00045 -0.01472 -0.04631 -0.00038 -0.00359 15 6 H 1S 0.30034 -0.08442 -0.01293 -0.03571 -0.22611 16 7 H 1S -0.30052 -0.08347 -0.01347 0.03994 -0.22508 17 8 O 1S 0.07700 -0.14277 0.04207 -0.04272 0.11020 18 1PX -0.26734 -0.22071 0.05097 0.02711 -0.01229 19 1PY -0.11581 0.08789 -0.06751 0.11839 -0.26500 20 1PZ -0.17539 -0.24059 0.04691 -0.01707 0.01907 21 9 O 1S -0.07699 -0.14231 0.04141 0.04039 0.11172 22 1PX 0.26678 -0.22232 0.05130 -0.02617 -0.01189 23 1PY -0.11662 -0.08564 0.06604 0.11248 0.26909 24 1PZ 0.17484 -0.24085 0.04814 0.01770 0.02066 25 10 C 1S 0.03338 0.01821 -0.00903 -0.03530 0.04579 26 1PX -0.02764 0.19910 -0.20994 -0.07355 0.11544 27 1PY 0.00632 -0.04739 -0.25074 0.01504 -0.11896 28 1PZ -0.11396 -0.24444 -0.21500 -0.21362 0.09944 29 11 C 1S -0.03334 0.01766 -0.00908 0.03483 0.04633 30 1PX 0.02924 0.20033 -0.20884 0.07253 0.11676 31 1PY 0.00551 0.04812 0.25280 0.01336 0.11810 32 1PZ 0.11375 -0.24381 -0.21331 0.21236 0.10437 33 12 C 1S 0.12209 0.01288 -0.01932 0.07406 0.01757 34 1PX -0.06216 0.08891 0.26881 -0.10263 -0.03834 35 1PY -0.05804 0.03879 0.02880 0.41592 -0.00070 36 1PZ -0.00112 -0.05553 0.30448 0.10232 -0.09392 37 13 C 1S -0.09788 0.00379 -0.00235 0.02683 -0.03593 38 1PX -0.07202 0.04738 -0.00773 -0.16082 0.10440 39 1PY 0.05290 0.05184 -0.29675 0.02497 -0.12173 40 1PZ -0.09700 -0.07331 -0.24738 -0.25033 0.13536 41 14 C 1S 0.09801 0.00413 -0.00187 -0.02634 -0.03650 42 1PX 0.07263 0.04721 -0.00547 0.15888 0.10781 43 1PY 0.05043 -0.05160 0.29810 0.02225 0.12087 44 1PZ 0.09763 -0.07314 -0.24569 0.24923 0.13987 45 15 C 1S -0.12212 0.01248 -0.01962 -0.07414 0.01644 46 1PX 0.06166 0.08833 0.26919 0.10488 -0.03601 47 1PY -0.05892 -0.03940 -0.03190 0.41566 0.00795 48 1PZ -0.00086 -0.05541 0.30390 -0.09903 -0.09587 49 16 H 1S 0.10324 0.16386 0.06818 0.12984 -0.08187 50 17 H 1S -0.00997 -0.18662 0.01876 0.01871 -0.05469 51 18 H 1S 0.09203 -0.00647 -0.03015 -0.28776 0.00800 52 19 H 1S -0.14111 -0.03934 -0.03442 -0.18596 0.13695 53 20 H 1S 0.14095 -0.03888 -0.03363 0.18450 0.13986 54 21 H 1S -0.09232 -0.00711 -0.03052 0.28757 0.01271 55 22 H 1S -0.10295 0.16368 0.06754 -0.12879 -0.08437 56 23 H 1S 0.00873 -0.18607 0.01821 -0.01904 -0.05515 21 22 23 24 25 O O O O O Eigenvalues -- -0.49251 -0.48476 -0.46348 -0.46265 -0.44424 1 1 C 1S -0.03164 0.00010 0.00104 -0.01485 -0.00013 2 1PX 0.16723 -0.00136 0.00596 -0.09793 0.00001 3 1PY -0.00104 -0.22630 -0.05732 -0.00404 0.00907 4 1PZ 0.05613 0.00040 -0.02216 0.32613 -0.00006 5 2 C 1S 0.02788 -0.07218 -0.02731 -0.02091 0.03928 6 1PX -0.02765 -0.11385 -0.12512 0.23217 -0.11543 7 1PY -0.19065 0.03408 0.00743 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0.41297 54 21 H 1S -0.13620 55 22 H 1S -0.01618 56 23 H 1S -0.03655 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12657 2 1PX 0.10696 0.96376 3 1PY -0.00035 -0.00003 0.68920 4 1PZ 0.09033 -0.10594 -0.00080 1.00765 5 2 C 1S 0.02029 -0.00040 0.04226 -0.00348 1.12495 6 1PX 0.02624 0.01099 -0.05649 0.01341 -0.11336 7 1PY 0.04891 -0.02187 -0.01705 -0.02313 0.02434 8 1PZ 0.03112 0.00136 -0.04517 -0.01023 -0.07527 9 3 C 1S 0.02027 -0.00046 -0.04226 -0.00364 0.33407 10 1PX 0.02612 0.01112 0.05641 0.01380 -0.06380 11 1PY -0.04913 0.02184 -0.01746 0.02305 0.49908 12 1PZ 0.03092 0.00159 0.04507 -0.00985 0.05202 13 4 H 1S 0.55957 0.75089 0.00002 -0.28318 0.03069 14 5 H 1S 0.56335 -0.13700 -0.00205 0.78824 0.02357 15 6 H 1S 0.04737 -0.04832 0.07359 -0.03719 0.61823 16 7 H 1S 0.04743 -0.04853 -0.07339 -0.03771 -0.04385 17 8 O 1S 0.06128 -0.11886 -0.23822 -0.09841 0.01847 18 1PX 0.15984 -0.06025 -0.30495 -0.13889 0.00571 19 1PY 0.33788 -0.39674 -0.45569 -0.33007 -0.06706 20 1PZ 0.12883 -0.13766 -0.28200 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0.000000 0.857320 Mulliken charges: 1 1 C 0.212806 2 C -0.001515 3 C -0.001761 4 H 0.127382 5 H 0.126337 6 H 0.180657 7 H 0.180787 8 O -0.421429 9 O -0.422032 10 C -0.262994 11 C -0.262623 12 C -0.104848 13 C -0.171140 14 C -0.172457 15 C -0.103405 16 H 0.129043 17 H 0.142624 18 H 0.133201 19 H 0.143194 20 H 0.143290 21 H 0.133185 22 H 0.129016 23 H 0.142680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.466526 2 C 0.179142 3 C 0.179026 8 O -0.421429 9 O -0.422032 10 C 0.008729 11 C 0.009017 12 C 0.028353 13 C -0.027946 14 C -0.029167 15 C 0.029780 APT charges: 1 1 C 0.212806 2 C -0.001515 3 C -0.001761 4 H 0.127382 5 H 0.126337 6 H 0.180657 7 H 0.180787 8 O -0.421429 9 O -0.422032 10 C -0.262994 11 C -0.262623 12 C -0.104848 13 C -0.171140 14 C -0.172457 15 C -0.103405 16 H 0.129043 17 H 0.142624 18 H 0.133201 19 H 0.143194 20 H 0.143290 21 H 0.133185 22 H 0.129016 23 H 0.142680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.466526 2 C 0.179142 3 C 0.179026 8 O -0.421429 9 O -0.422032 10 C 0.008729 11 C 0.009017 12 C 0.028353 13 C -0.027946 14 C -0.029167 15 C 0.029780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1339 Y= 0.0025 Z= -0.8294 Tot= 1.4049 N-N= 3.820710744217D+02 E-N=-6.878795066588D+02 KE=-3.753816033600D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167515 -1.025779 2 O -1.087317 -1.118638 3 O -1.057936 -0.868527 4 O -0.965347 -0.963301 5 O -0.954070 -0.975308 6 O -0.948956 -0.987057 7 O -0.870296 -0.802760 8 O -0.802711 -0.746919 9 O -0.790960 -0.809608 10 O -0.764012 -0.794244 11 O -0.659229 -0.634985 12 O -0.633744 -0.604648 13 O -0.622784 -0.606394 14 O -0.600519 -0.640603 15 O -0.583009 -0.549624 16 O -0.568250 -0.542332 17 O -0.555061 -0.510141 18 O -0.530474 -0.500453 19 O -0.506218 -0.530774 20 O -0.498744 -0.476912 21 O -0.492511 -0.498855 22 O -0.484763 -0.337468 23 O -0.463481 -0.418053 24 O -0.462648 -0.472541 25 O -0.444244 -0.398705 26 O -0.430712 -0.451034 27 O -0.423270 -0.446131 28 O -0.390037 -0.389953 29 O -0.311475 -0.374237 30 O -0.300261 -0.293097 31 V 0.017650 -0.303452 32 V 0.023811 -0.279764 33 V 0.061026 -0.189931 34 V 0.083019 -0.150597 35 V 0.087382 -0.258931 36 V 0.112088 -0.134235 37 V 0.143654 -0.214646 38 V 0.148531 -0.228383 39 V 0.163044 -0.122365 40 V 0.171338 -0.195713 41 V 0.172550 -0.221926 42 V 0.183326 -0.200171 43 V 0.184428 -0.270924 44 V 0.188854 -0.271718 45 V 0.191782 -0.245447 46 V 0.204209 -0.223592 47 V 0.208426 -0.236849 48 V 0.208873 -0.255485 49 V 0.212337 -0.251834 50 V 0.217563 -0.270420 51 V 0.220348 -0.265410 52 V 0.226653 -0.262396 53 V 0.230470 -0.257494 54 V 0.235115 -0.242474 55 V 0.240705 -0.243923 56 V 0.241635 -0.214994 Total kinetic energy from orbitals=-3.753816033600D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.070 0.017 82.014 7.281 0.099 65.168 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069301 0.000005546 -0.000014126 2 6 0.013292729 -0.005398110 -0.010382501 3 6 0.013102555 0.005377602 -0.010151046 4 1 0.000021699 -0.000007816 -0.000000567 5 1 0.000016996 0.000002002 -0.000004662 6 1 -0.000012381 -0.000001929 0.000002372 7 1 0.000002300 0.000018747 -0.000014232 8 8 0.000028151 -0.000020219 0.000025838 9 8 -0.000026222 -0.000020264 -0.000006687 10 6 -0.000013241 0.000004036 0.000015407 11 6 0.000000964 -0.000005432 -0.000025804 12 6 -0.013117707 -0.005367364 0.010201787 13 6 0.000015098 -0.000050156 -0.000002196 14 6 0.000026493 0.000073849 0.000014724 15 6 -0.013240546 0.005372519 0.010387452 16 1 -0.000004703 0.000001391 -0.000006118 17 1 0.000002265 -0.000000393 0.000008833 18 1 0.000005874 -0.000007341 -0.000014024 19 1 -0.000012078 0.000024880 -0.000007249 20 1 -0.000028028 -0.000020499 -0.000024779 21 1 -0.000005407 0.000011687 0.000002875 22 1 -0.000000563 0.000005249 0.000005937 23 1 0.000015055 0.000002014 -0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.013292729 RMS 0.004229520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011905465 RMS 0.001492927 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03132 0.00084 0.00300 0.00486 0.00500 Eigenvalues --- 0.00746 0.00903 0.00936 0.01163 0.01266 Eigenvalues --- 0.01500 0.01576 0.01796 0.01857 0.02173 Eigenvalues --- 0.02402 0.02549 0.02622 0.02736 0.02859 Eigenvalues --- 0.03464 0.04240 0.04818 0.04927 0.05141 Eigenvalues --- 0.05222 0.05652 0.05695 0.06516 0.06752 Eigenvalues --- 0.07117 0.07513 0.08541 0.08933 0.09900 Eigenvalues --- 0.10212 0.10393 0.10735 0.12577 0.19317 Eigenvalues --- 0.21232 0.22100 0.22802 0.23524 0.23933 Eigenvalues --- 0.24825 0.25124 0.25160 0.26317 0.26583 Eigenvalues --- 0.26858 0.27596 0.28138 0.29583 0.30624 Eigenvalues --- 0.32070 0.32475 0.35380 0.36095 0.42145 Eigenvalues --- 0.53059 0.53411 0.60641 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D13 D8 1 -0.50563 -0.47975 0.22439 0.20240 -0.19876 R12 D9 D28 R14 D19 1 -0.18298 -0.17512 -0.17259 -0.15500 0.14994 RFO step: Lambda0=7.677882020D-03 Lambda=-2.29972716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02514995 RMS(Int)= 0.00161360 Iteration 2 RMS(Cart)= 0.00124817 RMS(Int)= 0.00096077 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00096077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07323 0.00002 0.00000 0.00024 0.00024 2.07346 R2 2.07447 -0.00001 0.00000 0.00029 0.00029 2.07475 R3 2.74808 -0.00044 0.00000 -0.00296 -0.00358 2.74450 R4 2.74773 -0.00042 0.00000 -0.00269 -0.00337 2.74436 R5 2.60618 -0.00143 0.00000 0.03704 0.03723 2.64342 R6 2.02493 -0.00083 0.00000 0.00159 0.00247 2.02740 R7 2.66766 0.00015 0.00000 0.00110 0.00136 2.66902 R8 4.14349 0.01108 0.00000 -0.14923 -0.15087 3.99262 R9 2.02455 -0.00137 0.00000 0.00172 0.00243 2.02698 R10 2.66663 0.00018 0.00000 0.00197 0.00225 2.66888 R11 4.15740 0.01191 0.00000 -0.15702 -0.15770 3.99970 R12 4.39407 0.00526 0.00000 0.03113 0.03144 4.42551 R13 4.28357 0.00131 0.00000 0.09769 0.09837 4.38194 R14 4.39738 0.00529 0.00000 0.04251 0.04314 4.44052 R15 2.91367 0.00066 0.00000 0.00162 0.00185 2.91552 R16 2.85183 -0.00059 0.00000 0.00357 0.00270 2.85452 R17 2.08971 0.00012 0.00000 -0.00015 -0.00040 2.08931 R18 2.10122 -0.00002 0.00000 -0.00178 -0.00178 2.09944 R19 2.85143 0.00027 0.00000 0.00396 0.00426 2.85569 R20 2.10114 0.00000 0.00000 -0.00153 -0.00153 2.09962 R21 2.08985 -0.00001 0.00000 -0.00071 -0.00071 2.08913 R22 2.58802 0.00074 0.00000 0.03443 0.03472 2.62274 R23 2.05950 0.00001 0.00000 -0.00069 -0.00069 2.05881 R24 2.70141 0.00132 0.00000 -0.04141 -0.04101 2.66040 R25 2.05278 -0.00002 0.00000 -0.00062 -0.00062 2.05217 R26 2.58859 0.00046 0.00000 0.03417 0.03425 2.62284 R27 2.05275 -0.00004 0.00000 -0.00065 -0.00065 2.05210 R28 2.05969 0.00001 0.00000 -0.00057 -0.00057 2.05913 A1 2.03117 -0.00002 0.00000 -0.00075 -0.00076 2.03042 A2 1.88784 0.00025 0.00000 -0.00131 -0.00121 1.88662 A3 1.88771 0.00031 0.00000 -0.00129 -0.00116 1.88656 A4 1.89567 -0.00007 0.00000 0.00150 0.00171 1.89738 A5 1.89609 -0.00012 0.00000 0.00121 0.00139 1.89748 A6 1.85801 -0.00039 0.00000 0.00076 0.00006 1.85808 A7 2.33743 0.00094 0.00000 -0.03533 -0.03916 2.29827 A8 1.91397 -0.00009 0.00000 -0.00805 -0.00850 1.90547 A9 1.88459 -0.00010 0.00000 0.00075 0.00085 1.88544 A10 1.95093 -0.00017 0.00000 -0.00655 -0.01052 1.94040 A11 1.75685 0.00113 0.00000 0.02605 0.02560 1.78245 A12 2.33939 0.00160 0.00000 -0.03639 -0.03971 2.29968 A13 1.91446 0.00008 0.00000 -0.00841 -0.00895 1.90552 A14 1.88259 -0.00065 0.00000 0.00144 0.00055 1.88315 A15 1.95166 -0.00075 0.00000 -0.00895 -0.01460 1.93706 A16 1.75668 0.00142 0.00000 0.02605 0.02621 1.78288 A17 1.83588 0.00167 0.00000 -0.06087 -0.06267 1.77321 A18 0.98386 -0.00114 0.00000 -0.01542 -0.01572 0.96815 A19 1.86528 0.00018 0.00000 0.00540 0.00589 1.87116 A20 1.86515 0.00028 0.00000 0.00548 0.00593 1.87109 A21 1.97570 0.00071 0.00000 -0.01012 -0.01050 1.96520 A22 1.92628 0.00002 0.00000 0.00172 0.00198 1.92827 A23 1.90503 -0.00017 0.00000 0.00209 0.00234 1.90737 A24 1.94071 -0.00055 0.00000 -0.00189 -0.00211 1.93860 A25 1.87259 -0.00033 0.00000 0.00632 0.00627 1.87886 A26 1.83719 0.00028 0.00000 0.00311 0.00322 1.84041 A27 1.97577 0.00011 0.00000 -0.01015 -0.01116 1.96461 A28 1.90512 -0.00013 0.00000 0.00181 0.00199 1.90711 A29 1.92626 0.00006 0.00000 0.00174 0.00218 1.92844 A30 1.87290 0.00005 0.00000 0.00587 0.00622 1.87912 A31 1.94051 -0.00012 0.00000 -0.00030 -0.00007 1.94044 A32 1.83692 0.00002 0.00000 0.00213 0.00195 1.83887 A33 1.63441 -0.00044 0.00000 0.03244 0.03257 1.66698 A34 1.67201 0.00051 0.00000 0.04334 0.04477 1.71678 A35 1.70494 -0.00024 0.00000 0.00747 0.00686 1.71180 A36 1.47129 0.00047 0.00000 0.02657 0.02788 1.49917 A37 2.13518 -0.00065 0.00000 0.04636 0.04547 2.18065 A38 1.37456 0.00021 0.00000 0.01140 0.01192 1.38648 A39 2.11386 -0.00059 0.00000 -0.02253 -0.02485 2.08901 A40 2.01203 0.00027 0.00000 0.00410 0.00324 2.01527 A41 2.10599 0.00036 0.00000 -0.01025 -0.01126 2.09473 A42 2.06597 0.00031 0.00000 -0.00875 -0.00946 2.05651 A43 2.12053 -0.00015 0.00000 -0.01048 -0.01018 2.11036 A44 2.07801 -0.00015 0.00000 0.01983 0.02019 2.09820 A45 2.06566 0.00005 0.00000 -0.00870 -0.00962 2.05604 A46 2.07807 -0.00002 0.00000 0.01997 0.02035 2.09842 A47 2.12064 -0.00001 0.00000 -0.01053 -0.01003 2.11061 A48 1.63701 -0.00059 0.00000 0.02856 0.02848 1.66549 A49 1.67498 0.00069 0.00000 0.04205 0.04346 1.71845 A50 1.70316 -0.00034 0.00000 0.01023 0.00956 1.71273 A51 1.47278 -0.00015 0.00000 0.02186 0.02202 1.49480 A52 2.13906 -0.00022 0.00000 0.04569 0.04545 2.18451 A53 1.37288 0.00028 0.00000 0.01415 0.01483 1.38771 A54 2.11284 -0.00038 0.00000 -0.02096 -0.02278 2.09005 A55 2.01199 0.00011 0.00000 0.00343 0.00250 2.01448 A56 2.10572 0.00034 0.00000 -0.01065 -0.01176 2.09396 A57 1.69806 0.00135 0.00000 -0.00390 -0.00415 1.69392 D1 -2.13864 0.00020 0.00000 -0.03348 -0.03338 -2.17202 D2 1.92536 0.00010 0.00000 -0.03266 -0.03276 1.89260 D3 -0.11346 0.00048 0.00000 -0.03523 -0.03528 -0.14874 D4 2.13975 -0.00015 0.00000 0.03330 0.03325 2.17301 D5 -1.92405 -0.00004 0.00000 0.03231 0.03246 -1.89159 D6 0.11449 -0.00039 0.00000 0.03507 0.03519 0.14968 D7 -0.00718 -0.00039 0.00000 0.01426 0.01374 0.00657 D8 2.67258 0.00190 0.00000 -0.13751 -0.13573 2.53685 D9 -1.71241 0.00326 0.00000 -0.11053 -0.10928 -1.82169 D10 -2.67797 -0.00216 0.00000 0.15145 0.14929 -2.52868 D11 0.00179 0.00014 0.00000 -0.00032 -0.00019 0.00160 D12 1.89998 0.00149 0.00000 0.02667 0.02627 1.92625 D13 1.70608 -0.00338 0.00000 0.12464 0.12317 1.82925 D14 -1.89735 -0.00108 0.00000 -0.02713 -0.02631 -1.92365 D15 0.00084 0.00028 0.00000 -0.00015 0.00015 0.00100 D16 1.11957 -0.00180 0.00000 0.11677 0.11291 1.23248 D17 -2.50000 0.00002 0.00000 -0.02301 -0.02444 -2.52445 D18 -0.07378 0.00015 0.00000 -0.02176 -0.02184 -0.09563 D19 -2.85586 -0.00152 0.00000 0.09136 0.09262 -2.76324 D20 1.90940 0.00054 0.00000 -0.01153 -0.01193 1.89747 D21 -1.12029 -0.00008 0.00000 0.00082 -0.00008 -1.12037 D22 1.00530 -0.00047 0.00000 -0.00977 -0.01027 0.99503 D23 3.13588 -0.00004 0.00000 -0.00927 -0.00968 3.12620 D24 -3.12569 -0.00046 0.00000 -0.00210 -0.00249 -3.12817 D25 -1.00009 -0.00085 0.00000 -0.01269 -0.01268 -1.01277 D26 1.13048 -0.00042 0.00000 -0.01219 -0.01209 1.11839 D27 0.07095 -0.00036 0.00000 0.02226 0.02214 0.09308 D28 2.86024 0.00201 0.00000 -0.10146 -0.10191 2.75833 D29 -1.91009 -0.00033 0.00000 0.01138 0.01244 -1.89765 D30 1.11911 -0.00039 0.00000 -0.00171 -0.00139 1.11773 D31 -1.00668 0.00021 0.00000 0.01001 0.01008 -0.99660 D32 -3.13724 -0.00023 0.00000 0.00937 0.00935 -3.12789 D33 3.12427 0.00009 0.00000 0.00099 0.00063 3.12489 D34 0.99847 0.00069 0.00000 0.01271 0.01209 1.01057 D35 -1.13209 0.00025 0.00000 0.01208 0.01136 -1.12073 D36 0.28189 0.00038 0.00000 -0.00137 -0.00083 0.28106 D37 2.43774 -0.00027 0.00000 0.00221 0.00263 2.44037 D38 -1.76390 0.00028 0.00000 0.00412 0.00524 -1.75867 D39 0.51524 0.00154 0.00000 -0.07865 -0.07828 0.43696 D40 -0.39075 -0.00050 0.00000 0.00072 0.00014 -0.39060 D41 0.00250 -0.00006 0.00000 -0.00601 -0.00600 -0.00349 D42 2.08722 -0.00001 0.00000 -0.00385 -0.00393 2.08328 D43 -2.18519 -0.00003 0.00000 0.00072 0.00079 -2.18439 D44 2.19042 -0.00024 0.00000 -0.01484 -0.01514 2.17528 D45 -2.00806 -0.00019 0.00000 -0.01269 -0.01308 -2.02113 D46 0.00273 -0.00021 0.00000 -0.00812 -0.00835 -0.00562 D47 -2.08170 0.00001 0.00000 -0.00894 -0.00878 -2.09048 D48 0.00301 0.00006 0.00000 -0.00679 -0.00671 -0.00370 D49 2.01379 0.00004 0.00000 -0.00221 -0.00199 2.01180 D50 1.19918 0.00065 0.00000 -0.01075 -0.01000 1.18918 D51 1.64585 -0.00022 0.00000 -0.01126 -0.01213 1.63372 D52 -0.53393 0.00027 0.00000 -0.07460 -0.07412 -0.60805 D53 2.94852 -0.00001 0.00000 0.01523 0.01533 2.96385 D54 -0.98095 0.00052 0.00000 -0.00373 -0.00297 -0.98392 D55 -0.53428 -0.00035 0.00000 -0.00424 -0.00510 -0.53938 D56 -2.71406 0.00014 0.00000 -0.06757 -0.06709 -2.78115 D57 0.76838 -0.00014 0.00000 0.02226 0.02237 0.79075 D58 -2.98126 0.00065 0.00000 -0.01005 -0.00929 -2.99055 D59 -2.53459 -0.00022 0.00000 -0.01056 -0.01142 -2.54601 D60 1.56882 0.00027 0.00000 -0.07389 -0.07341 1.49541 D61 -1.23193 -0.00001 0.00000 0.01594 0.01604 -1.21588 D62 -1.65597 0.00048 0.00000 0.00910 0.01034 -1.64564 D63 0.55165 0.00101 0.00000 -0.00425 -0.00344 0.54821 D64 2.57388 0.00052 0.00000 0.00403 0.00474 2.57862 D65 -1.19865 -0.00049 0.00000 0.01649 0.01574 -1.18291 D66 -1.64491 0.00038 0.00000 0.01726 0.01827 -1.62664 D67 0.52951 -0.00026 0.00000 0.08412 0.08352 0.61302 D68 -2.94869 -0.00004 0.00000 -0.00841 -0.00875 -2.95744 D69 2.98142 -0.00043 0.00000 0.01646 0.01591 2.99732 D70 2.53515 0.00044 0.00000 0.01724 0.01844 2.55359 D71 -1.57361 -0.00021 0.00000 0.08409 0.08368 -1.48993 D72 1.23138 0.00002 0.00000 -0.00843 -0.00858 1.22279 D73 0.98135 -0.00042 0.00000 0.01074 0.01006 0.99141 D74 0.53509 0.00045 0.00000 0.01152 0.01259 0.54768 D75 2.70951 -0.00020 0.00000 0.07838 0.07783 2.78734 D76 -0.76869 0.00003 0.00000 -0.01415 -0.01444 -0.78312 D77 1.15044 -0.00005 0.00000 -0.02426 -0.02458 1.12585 D78 -1.78279 -0.00008 0.00000 -0.02994 -0.03000 -1.81279 D79 1.26138 -0.00004 0.00000 -0.02963 -0.02988 1.23150 D80 -1.67185 -0.00008 0.00000 -0.03531 -0.03530 -1.70714 D81 -0.55672 0.00027 0.00000 -0.08545 -0.08506 -0.64178 D82 2.79324 0.00024 0.00000 -0.09114 -0.09048 2.70276 D83 2.93946 0.00007 0.00000 0.00948 0.00884 2.94830 D84 0.00623 0.00004 0.00000 0.00380 0.00342 0.00966 D85 -0.00103 0.00010 0.00000 -0.00014 0.00013 -0.00090 D86 -2.93862 0.00001 0.00000 -0.00281 -0.00243 -2.94106 D87 2.93738 0.00013 0.00000 0.00180 0.00184 2.93921 D88 -0.00021 0.00004 0.00000 -0.00087 -0.00072 -0.00094 D89 -1.15240 -0.00005 0.00000 0.02657 0.02674 -1.12567 D90 -1.26294 0.00031 0.00000 0.03259 0.03347 -1.22947 D91 0.55949 -0.00039 0.00000 0.08255 0.08202 0.64151 D92 -2.94113 -0.00016 0.00000 -0.00952 -0.00892 -2.95005 D93 1.77998 0.00004 0.00000 0.03304 0.03303 1.81301 D94 1.66944 0.00040 0.00000 0.03905 0.03976 1.70921 D95 -2.79131 -0.00031 0.00000 0.08901 0.08831 -2.70300 D96 -0.00875 -0.00007 0.00000 -0.00306 -0.00263 -0.01137 Item Value Threshold Converged? Maximum Force 0.011905 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.111049 0.001800 NO RMS Displacement 0.025633 0.001200 NO Predicted change in Energy= 3.342543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405613 -0.002824 0.311484 2 6 0 0.607500 0.700877 -0.949033 3 6 0 0.607223 -0.697953 -0.953511 4 1 0 3.446550 -0.002664 -0.035448 5 1 0 2.254680 -0.005420 1.398969 6 1 0 0.286373 1.416721 -1.680785 7 1 0 0.291103 -1.409945 -1.690853 8 8 0 1.741897 -1.164371 -0.253800 9 8 0 1.743554 1.162319 -0.248121 10 6 0 -2.075357 0.775725 -0.567059 11 6 0 -2.080762 -0.767091 -0.569243 12 6 0 -0.979794 -1.352015 0.284780 13 6 0 -0.601596 -0.708128 1.454665 14 6 0 -0.599091 0.699685 1.458720 15 6 0 -0.974035 1.351090 0.291895 16 1 0 -2.017229 1.163848 -1.600679 17 1 0 -3.049903 -1.130938 -0.165685 18 1 0 -0.824569 -2.425135 0.178604 19 1 0 -0.141420 -1.257853 2.270353 20 1 0 -0.137812 1.243253 2.277857 21 1 0 -0.816189 2.424690 0.192956 22 1 0 -2.031169 -1.152816 -1.604104 23 1 0 -3.043247 1.145456 -0.166122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305929 0.000000 3 C 2.305998 1.398837 0.000000 4 H 1.097229 3.064280 3.063992 0.000000 5 H 1.097912 2.953840 2.954299 1.864970 0.000000 6 H 3.236576 1.072854 2.259141 3.835167 3.921938 7 H 3.234269 2.259641 1.072632 3.831143 3.921139 8 O 1.452328 2.291147 1.412313 2.074387 2.082729 9 O 1.452253 1.412382 2.291165 2.074273 2.082731 10 C 4.632177 2.710946 3.085013 5.601781 4.819198 11 C 4.635445 3.086410 2.716193 5.605396 4.821832 12 C 3.644449 2.873354 2.116550 4.638514 3.676487 13 C 3.293572 3.037264 2.694561 4.370995 2.941974 14 C 3.292098 2.693165 3.037671 4.369558 2.940195 15 C 3.640808 2.112802 2.872280 4.634800 3.672918 16 H 4.957723 2.743754 3.282206 5.802032 5.349232 17 H 5.591331 4.164826 3.765994 6.594987 5.643893 18 H 4.039719 3.618610 2.512941 4.914941 4.101961 19 H 3.449585 3.842129 3.356673 4.445868 2.840632 20 H 3.447947 3.355962 3.842538 4.444247 2.838247 21 H 4.035701 2.510490 3.618202 4.910719 4.097577 22 H 4.967594 3.290573 2.755228 5.812825 5.357561 23 H 5.588982 3.760127 4.164621 6.591867 5.642876 6 7 8 9 10 6 H 0.000000 7 H 2.826688 0.000000 8 O 3.288902 2.056753 0.000000 9 O 2.059277 3.287497 2.326698 0.000000 10 C 2.688684 3.411773 4.293429 3.851656 0.000000 11 C 3.407035 2.701299 3.856172 4.295479 1.542828 12 C 3.623882 2.349822 2.780806 3.744661 2.540308 13 C 3.890310 3.344211 2.935808 3.449316 2.908807 14 C 3.339862 3.893944 3.447848 2.935187 2.507773 15 C 2.341880 3.627007 3.741873 2.777147 1.510549 16 H 2.318823 3.458459 4.622306 3.996612 1.105617 17 H 4.462827 3.683246 4.792726 5.314419 2.178578 18 H 4.410372 2.402125 2.891928 4.432514 3.516531 19 H 4.790391 3.987652 3.150710 3.969014 3.990797 20 H 3.985081 4.793130 3.967272 3.150659 3.473645 21 H 2.396361 4.413531 4.429984 2.887978 2.209573 22 H 3.461127 2.338073 4.007428 4.631098 2.190133 23 H 3.667990 4.469091 5.314188 4.787533 1.110974 11 12 13 14 15 11 C 0.000000 12 C 1.511165 0.000000 13 C 2.507512 1.387896 0.000000 14 C 2.908508 2.394273 1.407821 0.000000 15 C 2.540295 2.703120 2.393976 1.387945 0.000000 16 H 2.190074 3.310709 3.852718 3.403893 2.169136 17 H 1.111070 2.130057 2.966228 3.463575 3.267884 18 H 2.210522 1.089475 2.150852 3.384382 3.780880 19 H 3.473500 2.157369 1.085959 2.167987 3.378480 20 H 3.990303 3.378861 2.168093 1.085924 2.157531 21 H 3.516755 3.781362 3.384155 2.150566 1.089643 22 H 1.105523 2.170933 3.405509 3.855321 3.313894 23 H 2.178697 3.270858 3.467619 2.968623 2.129249 16 17 18 19 20 16 H 0.000000 17 H 2.896837 0.000000 18 H 4.179604 2.597227 0.000000 19 H 4.936415 3.796006 2.490915 0.000000 20 H 4.310633 4.481959 4.282006 2.501120 0.000000 21 H 2.499869 4.214331 4.849854 4.281591 2.490543 22 H 2.316708 1.762767 2.500545 4.312030 4.939187 23 H 1.763805 2.276404 4.217878 4.486971 3.797914 21 22 23 21 H 0.000000 22 H 4.183796 0.000000 23 H 2.593292 2.893813 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 2.404879 -0.000777 0.321644 2 6 0 0.611240 0.700342 -0.946661 3 6 0 0.611882 -0.698492 -0.949569 4 1 0 3.447160 -0.000331 -0.021229 5 1 0 2.249710 -0.002252 1.408534 6 1 0 0.292505 1.415157 -1.680463 7 1 0 0.299098 -1.411515 -1.687337 8 8 0 1.744121 -1.163388 -0.244917 9 8 0 1.744255 1.163307 -0.241847 10 6 0 -2.073133 0.773877 -0.575231 11 6 0 -2.077536 -0.768945 -0.575702 12 6 0 -0.979528 -1.352195 0.283263 13 6 0 -0.606307 -0.706751 1.453888 14 6 0 -0.604726 0.701067 1.456371 15 6 0 -0.975539 1.350919 0.287362 16 1 0 -2.011227 1.160878 -1.609052 17 1 0 -3.048007 -1.132967 -0.175515 18 1 0 -0.823198 -2.425333 0.178898 19 1 0 -0.148960 -1.255262 2.271981 20 1 0 -0.146994 1.245852 2.276688 21 1 0 -0.818001 2.424510 0.187832 22 1 0 -2.023660 -1.155797 -1.609927 23 1 0 -3.042817 1.143429 -0.178484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9587153 1.0867010 0.9990976 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 382.5829442157 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\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000561 0.001276 -0.000308 Ang= 0.16 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) = -0.637763470263E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9998 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 0.000021922 -0.000039670 0.000346182 2 6 -0.004204359 0.008870058 0.004007182 3 6 -0.004131252 -0.008943618 0.004025188 4 1 -0.000009481 0.000005300 -0.000003286 5 1 0.000010296 -0.000003688 0.000009411 6 1 0.000508307 0.000063509 -0.001718791 7 1 -0.000004559 -0.000025169 -0.001620283 8 8 0.000984840 -0.000093702 0.000080376 9 8 0.000875562 0.000196182 -0.000054089 10 6 -0.001117197 -0.000183437 0.000042347 11 6 -0.000789478 0.000055076 0.000212602 12 6 0.002084165 -0.001697253 -0.008600457 13 6 0.002775561 0.007884891 0.005328117 14 6 0.002690265 -0.008060079 0.005304106 15 6 0.002311567 0.001984215 -0.008212274 16 1 -0.000152035 -0.000050370 0.000009894 17 1 -0.000109546 0.000078058 -0.000090224 18 1 -0.000299277 -0.000318723 0.000162622 19 1 -0.000531784 0.000005498 0.000350126 20 1 -0.000532414 -0.000004630 0.000345712 21 1 -0.000262272 0.000340360 0.000187937 22 1 0.000079736 0.000036116 0.000063580 23 1 -0.000198566 -0.000098923 -0.000175979 ------------------------------------------------------------------- Cartesian Forces: Max 0.008943618 RMS 0.002932296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006806397 RMS 0.001070350 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05701 0.00085 0.00304 0.00486 0.00506 Eigenvalues --- 0.00813 0.00904 0.00961 0.01175 0.01362 Eigenvalues --- 0.01499 0.01572 0.01799 0.01860 0.02173 Eigenvalues --- 0.02427 0.02551 0.02631 0.02738 0.02861 Eigenvalues --- 0.03485 0.04258 0.04896 0.05002 0.05182 Eigenvalues --- 0.05207 0.05660 0.05725 0.06516 0.06743 Eigenvalues --- 0.07114 0.07513 0.08540 0.08931 0.09882 Eigenvalues --- 0.10203 0.10391 0.10719 0.12566 0.19291 Eigenvalues --- 0.21182 0.22082 0.22760 0.23517 0.23928 Eigenvalues --- 0.24810 0.25124 0.25159 0.26314 0.26578 Eigenvalues --- 0.26856 0.27593 0.28134 0.29577 0.30617 Eigenvalues --- 0.32058 0.32464 0.35302 0.35886 0.42099 Eigenvalues --- 0.53037 0.53391 0.60300 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D13 D8 1 0.51084 0.48295 -0.21397 -0.19740 0.19181 D28 D9 R12 D19 R14 1 0.17802 0.17331 0.16594 -0.15495 0.14203 RFO step: Lambda0=1.125687165D-03 Lambda=-5.04137284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857317 RMS(Int)= 0.00008955 Iteration 2 RMS(Cart)= 0.00008723 RMS(Int)= 0.00005195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07346 -0.00001 0.00000 -0.00013 -0.00013 2.07333 R2 2.07475 0.00001 0.00000 -0.00011 -0.00011 2.07465 R3 2.74450 0.00105 0.00000 0.00177 0.00173 2.74623 R4 2.74436 0.00109 0.00000 0.00177 0.00172 2.74608 R5 2.64342 0.00612 0.00000 -0.00056 -0.00057 2.64285 R6 2.02740 0.00106 0.00000 0.00073 0.00074 2.02814 R7 2.66902 0.00043 0.00000 -0.00184 -0.00182 2.66720 R8 3.99262 -0.00336 0.00000 0.06542 0.06539 4.05801 R9 2.02698 0.00121 0.00000 0.00100 0.00103 2.02801 R10 2.66888 0.00055 0.00000 -0.00200 -0.00198 2.66691 R11 3.99970 -0.00367 0.00000 0.06275 0.06275 4.06245 R12 4.42551 -0.00077 0.00000 0.03186 0.03183 4.45734 R13 4.38194 0.00026 0.00000 0.00638 0.00644 4.38838 R14 4.44052 -0.00068 0.00000 0.01874 0.01869 4.45922 R15 2.91552 0.00059 0.00000 -0.00048 -0.00049 2.91503 R16 2.85452 0.00113 0.00000 -0.00087 -0.00090 2.85363 R17 2.08931 0.00010 0.00000 0.00022 0.00022 2.08953 R18 2.09944 0.00008 0.00000 0.00055 0.00055 2.09999 R19 2.85569 0.00081 0.00000 -0.00207 -0.00209 2.85360 R20 2.09962 0.00004 0.00000 0.00045 0.00045 2.10007 R21 2.08913 -0.00007 0.00000 0.00040 0.00040 2.08954 R22 2.62274 0.00678 0.00000 -0.00058 -0.00055 2.62219 R23 2.05881 0.00026 0.00000 -0.00047 -0.00047 2.05834 R24 2.66040 -0.00492 0.00000 0.00064 0.00072 2.66111 R25 2.05217 0.00003 0.00000 0.00021 0.00021 2.05238 R26 2.62284 0.00681 0.00000 -0.00052 -0.00048 2.62236 R27 2.05210 0.00003 0.00000 0.00026 0.00026 2.05235 R28 2.05913 0.00028 0.00000 -0.00068 -0.00068 2.05845 A1 2.03042 0.00001 0.00000 0.00046 0.00046 2.03087 A2 1.88662 -0.00041 0.00000 -0.00063 -0.00062 1.88601 A3 1.88656 -0.00044 0.00000 -0.00060 -0.00057 1.88598 A4 1.89738 -0.00015 0.00000 -0.00010 -0.00010 1.89728 A5 1.89748 -0.00012 0.00000 -0.00002 -0.00002 1.89746 A6 1.85808 0.00125 0.00000 0.00095 0.00092 1.85899 A7 2.29827 -0.00081 0.00000 0.00286 0.00271 2.30098 A8 1.90547 -0.00048 0.00000 0.00121 0.00118 1.90665 A9 1.88544 -0.00027 0.00000 -0.00311 -0.00311 1.88233 A10 1.94040 0.00082 0.00000 0.00841 0.00830 1.94870 A11 1.78245 0.00028 0.00000 -0.00329 -0.00328 1.77917 A12 2.29968 -0.00106 0.00000 0.00171 0.00147 2.30115 A13 1.90552 -0.00059 0.00000 0.00126 0.00123 1.90675 A14 1.88315 -0.00024 0.00000 -0.00069 -0.00074 1.88240 A15 1.93706 0.00102 0.00000 0.01230 0.01215 1.94922 A16 1.78288 0.00038 0.00000 -0.00412 -0.00411 1.77878 A17 1.77321 -0.00060 0.00000 0.01052 0.01055 1.78376 A18 0.96815 0.00030 0.00000 -0.00487 -0.00487 0.96328 A19 1.87116 -0.00011 0.00000 -0.00184 -0.00180 1.86936 A20 1.87109 -0.00013 0.00000 -0.00184 -0.00180 1.86929 A21 1.96520 -0.00003 0.00000 0.00455 0.00450 1.96969 A22 1.92827 0.00016 0.00000 -0.00177 -0.00174 1.92653 A23 1.90737 -0.00026 0.00000 -0.00113 -0.00114 1.90623 A24 1.93860 -0.00012 0.00000 -0.00027 -0.00027 1.93833 A25 1.87886 0.00026 0.00000 -0.00002 -0.00001 1.87885 A26 1.84041 -0.00002 0.00000 -0.00176 -0.00176 1.83866 A27 1.96461 0.00027 0.00000 0.00537 0.00527 1.96988 A28 1.90711 -0.00032 0.00000 -0.00105 -0.00105 1.90607 A29 1.92844 0.00008 0.00000 -0.00180 -0.00174 1.92670 A30 1.87912 0.00011 0.00000 -0.00050 -0.00047 1.87865 A31 1.94044 -0.00021 0.00000 -0.00200 -0.00197 1.93848 A32 1.83887 0.00004 0.00000 -0.00038 -0.00040 1.83847 A33 1.66698 0.00042 0.00000 -0.00686 -0.00681 1.66017 A34 1.71678 -0.00013 0.00000 -0.01921 -0.01911 1.69767 A35 1.71180 -0.00003 0.00000 0.00249 0.00244 1.71424 A36 1.49917 0.00003 0.00000 -0.00772 -0.00767 1.49149 A37 2.18065 0.00033 0.00000 -0.02086 -0.02085 2.15980 A38 1.38648 -0.00003 0.00000 0.00548 0.00549 1.39197 A39 2.08901 -0.00027 0.00000 0.00730 0.00703 2.09604 A40 2.01527 0.00022 0.00000 0.00059 0.00054 2.01581 A41 2.09473 -0.00005 0.00000 0.00253 0.00250 2.09723 A42 2.05651 0.00014 0.00000 0.00504 0.00491 2.06143 A43 2.11036 0.00008 0.00000 -0.00043 -0.00041 2.10994 A44 2.09820 -0.00014 0.00000 -0.00207 -0.00205 2.09615 A45 2.05604 0.00011 0.00000 0.00548 0.00537 2.06141 A46 2.09842 -0.00013 0.00000 -0.00223 -0.00221 2.09621 A47 2.11061 0.00010 0.00000 -0.00076 -0.00075 2.10986 A48 1.66549 0.00039 0.00000 -0.00519 -0.00517 1.66032 A49 1.71845 -0.00019 0.00000 -0.01953 -0.01945 1.69900 A50 1.71273 0.00005 0.00000 0.00116 0.00113 1.71386 A51 1.49480 0.00008 0.00000 -0.00368 -0.00367 1.49113 A52 2.18451 0.00023 0.00000 -0.02314 -0.02307 2.16144 A53 1.38771 -0.00002 0.00000 0.00393 0.00391 1.39162 A54 2.09005 -0.00021 0.00000 0.00638 0.00612 2.09617 A55 2.01448 0.00013 0.00000 0.00103 0.00100 2.01549 A56 2.09396 -0.00002 0.00000 0.00304 0.00300 2.09696 A57 1.69392 -0.00010 0.00000 0.00609 0.00607 1.69999 D1 -2.17202 -0.00027 0.00000 -0.00116 -0.00115 -2.17317 D2 1.89260 0.00009 0.00000 -0.00125 -0.00124 1.89136 D3 -0.14874 -0.00035 0.00000 -0.00168 -0.00165 -0.15039 D4 2.17301 0.00024 0.00000 0.00066 0.00066 2.17366 D5 -1.89159 -0.00012 0.00000 0.00083 0.00083 -1.89076 D6 0.14968 0.00030 0.00000 0.00121 0.00119 0.15087 D7 0.00657 0.00012 0.00000 -0.00756 -0.00755 -0.00098 D8 2.53685 -0.00072 0.00000 0.02663 0.02665 2.56350 D9 -1.82169 -0.00067 0.00000 0.02211 0.02211 -1.79958 D10 -2.52868 0.00075 0.00000 -0.03499 -0.03498 -2.56366 D11 0.00160 -0.00009 0.00000 -0.00079 -0.00078 0.00082 D12 1.92625 -0.00004 0.00000 -0.00531 -0.00532 1.92093 D13 1.82925 0.00079 0.00000 -0.03022 -0.03021 1.79904 D14 -1.92365 -0.00005 0.00000 0.00398 0.00399 -1.91966 D15 0.00100 0.00000 0.00000 -0.00054 -0.00055 0.00045 D16 1.23248 0.00039 0.00000 -0.01581 -0.01584 1.21664 D17 -2.52445 -0.00059 0.00000 0.01014 0.01021 -2.51423 D18 -0.09563 -0.00004 0.00000 -0.00026 -0.00026 -0.09588 D19 -2.76324 0.00096 0.00000 -0.02018 -0.02022 -2.78346 D20 1.89747 -0.00040 0.00000 -0.00486 -0.00487 1.89260 D21 -1.12037 0.00021 0.00000 0.00313 0.00309 -1.11728 D22 0.99503 0.00004 0.00000 0.00457 0.00450 0.99954 D23 3.12620 -0.00001 0.00000 0.00294 0.00293 3.12913 D24 -3.12817 0.00072 0.00000 0.00449 0.00446 -3.12372 D25 -1.01277 0.00055 0.00000 0.00594 0.00588 -1.00690 D26 1.11839 0.00050 0.00000 0.00431 0.00430 1.12270 D27 0.09308 0.00018 0.00000 0.00152 0.00149 0.09457 D28 2.75833 -0.00112 0.00000 0.02505 0.02514 2.78347 D29 -1.89765 0.00050 0.00000 0.00378 0.00381 -1.89384 D30 1.11773 -0.00025 0.00000 -0.00171 -0.00163 1.11609 D31 -0.99660 -0.00004 0.00000 -0.00379 -0.00372 -1.00032 D32 -3.12789 0.00006 0.00000 -0.00209 -0.00206 -3.12996 D33 3.12489 -0.00083 0.00000 -0.00245 -0.00241 3.12249 D34 1.01057 -0.00061 0.00000 -0.00453 -0.00449 1.00607 D35 -1.12073 -0.00052 0.00000 -0.00283 -0.00284 -1.12356 D36 0.28106 -0.00014 0.00000 0.00175 0.00174 0.28280 D37 2.44037 -0.00027 0.00000 -0.00178 -0.00174 2.43863 D38 -1.75867 -0.00026 0.00000 0.00048 0.00051 -1.75816 D39 0.43696 -0.00101 0.00000 0.00900 0.00895 0.44592 D40 -0.39060 0.00006 0.00000 -0.00252 -0.00251 -0.39311 D41 -0.00349 -0.00001 0.00000 0.00262 0.00262 -0.00087 D42 2.08328 0.00009 0.00000 0.00471 0.00469 2.08797 D43 -2.18439 0.00000 0.00000 0.00262 0.00262 -2.18177 D44 2.17528 -0.00006 0.00000 0.00430 0.00429 2.17957 D45 -2.02113 0.00004 0.00000 0.00638 0.00635 -2.01478 D46 -0.00562 -0.00005 0.00000 0.00430 0.00429 -0.00134 D47 -2.09048 -0.00014 0.00000 0.00051 0.00053 -2.08995 D48 -0.00370 -0.00004 0.00000 0.00259 0.00260 -0.00111 D49 2.01180 -0.00013 0.00000 0.00051 0.00053 2.01233 D50 1.18918 0.00002 0.00000 0.00198 0.00203 1.19121 D51 1.63372 0.00030 0.00000 -0.00148 -0.00144 1.63228 D52 -0.60805 0.00005 0.00000 0.02661 0.02668 -0.58137 D53 2.96385 0.00030 0.00000 0.00086 0.00089 2.96474 D54 -0.98392 -0.00008 0.00000 0.00109 0.00113 -0.98279 D55 -0.53938 0.00020 0.00000 -0.00237 -0.00234 -0.54172 D56 -2.78115 -0.00005 0.00000 0.02572 0.02578 -2.75537 D57 0.79075 0.00019 0.00000 -0.00003 -0.00001 0.79074 D58 -2.99055 -0.00015 0.00000 0.00335 0.00338 -2.98718 D59 -2.54601 0.00013 0.00000 -0.00010 -0.00010 -2.54611 D60 1.49541 -0.00012 0.00000 0.02799 0.02802 1.52343 D61 -1.21588 0.00013 0.00000 0.00224 0.00223 -1.21365 D62 -1.64564 -0.00034 0.00000 0.00181 0.00184 -1.64380 D63 0.54821 -0.00035 0.00000 0.00621 0.00620 0.55441 D64 2.57862 -0.00011 0.00000 0.00505 0.00507 2.58369 D65 -1.18291 -0.00010 0.00000 -0.00544 -0.00550 -1.18841 D66 -1.62664 -0.00038 0.00000 -0.00276 -0.00274 -1.62938 D67 0.61302 -0.00006 0.00000 -0.03047 -0.03053 0.58249 D68 -2.95744 -0.00032 0.00000 -0.00489 -0.00491 -2.96235 D69 2.99732 0.00006 0.00000 -0.00710 -0.00713 2.99020 D70 2.55359 -0.00022 0.00000 -0.00442 -0.00437 2.54923 D71 -1.48993 0.00010 0.00000 -0.03213 -0.03216 -1.52209 D72 1.22279 -0.00016 0.00000 -0.00654 -0.00654 1.21626 D73 0.99141 0.00006 0.00000 -0.00530 -0.00534 0.98607 D74 0.54768 -0.00023 0.00000 -0.00262 -0.00258 0.54510 D75 2.78734 0.00010 0.00000 -0.03033 -0.03037 2.75697 D76 -0.78312 -0.00017 0.00000 -0.00474 -0.00475 -0.78787 D77 1.12585 0.00040 0.00000 0.01244 0.01245 1.13831 D78 -1.81279 0.00002 0.00000 -0.00138 -0.00140 -1.81419 D79 1.23150 0.00013 0.00000 0.00864 0.00870 1.24020 D80 -1.70714 -0.00026 0.00000 -0.00517 -0.00516 -1.71230 D81 -0.64178 0.00006 0.00000 0.03034 0.03042 -0.61136 D82 2.70276 -0.00033 0.00000 0.01652 0.01656 2.71933 D83 2.94830 0.00027 0.00000 0.00399 0.00400 2.95230 D84 0.00966 -0.00012 0.00000 -0.00983 -0.00985 -0.00019 D85 -0.00090 0.00001 0.00000 0.00028 0.00029 -0.00062 D86 -2.94106 -0.00039 0.00000 -0.01336 -0.01337 -2.95443 D87 2.93921 0.00042 0.00000 0.01419 0.01421 2.95343 D88 -0.00094 0.00002 0.00000 0.00055 0.00055 -0.00039 D89 -1.12567 -0.00033 0.00000 -0.01314 -0.01315 -1.13881 D90 -1.22947 -0.00014 0.00000 -0.01107 -0.01111 -1.24058 D91 0.64151 -0.00003 0.00000 -0.02954 -0.02963 0.61188 D92 -2.95005 -0.00026 0.00000 -0.00306 -0.00307 -2.95312 D93 1.81301 0.00005 0.00000 0.00043 0.00046 1.81347 D94 1.70921 0.00024 0.00000 0.00250 0.00249 1.71170 D95 -2.70300 0.00034 0.00000 -0.01598 -0.01602 -2.71902 D96 -0.01137 0.00011 0.00000 0.01051 0.01053 -0.00084 Item Value Threshold Converged? Maximum Force 0.006806 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.036320 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy= 3.198723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409364 -0.003434 0.314803 2 6 0 0.622641 0.701235 -0.958460 3 6 0 0.621140 -0.697293 -0.962282 4 1 0 3.452853 -0.004056 -0.024152 5 1 0 2.249642 -0.005895 1.400975 6 1 0 0.288028 1.419442 -1.682389 7 1 0 0.284351 -1.410902 -1.689638 8 8 0 1.749574 -1.165689 -0.255945 9 8 0 1.752819 1.163259 -0.250409 10 6 0 -2.081270 0.775437 -0.564933 11 6 0 -2.084601 -0.767124 -0.568212 12 6 0 -0.994070 -1.358084 0.293063 13 6 0 -0.593309 -0.707976 1.451595 14 6 0 -0.590964 0.700217 1.455291 15 6 0 -0.988862 1.357757 0.299865 16 1 0 -2.018442 1.162603 -1.598760 17 1 0 -3.058344 -1.131505 -0.175707 18 1 0 -0.843692 -2.431756 0.188037 19 1 0 -0.127177 -1.255575 2.265478 20 1 0 -0.123353 1.242031 2.272178 21 1 0 -0.835409 2.431648 0.201132 22 1 0 -2.024823 -1.150333 -1.603696 23 1 0 -3.053775 1.142507 -0.171991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304373 0.000000 3 C 2.304372 1.398534 0.000000 4 H 1.097160 3.062754 3.062558 0.000000 5 H 1.097855 2.951964 2.952123 1.865129 0.000000 6 H 3.242439 1.073247 2.260549 3.846064 3.922581 7 H 3.242595 2.260571 1.073178 3.846096 3.922792 8 O 1.453242 2.291049 1.411265 2.074675 2.083404 9 O 1.453165 1.411420 2.291095 2.074591 2.083463 10 C 4.641806 2.733405 3.103198 5.614852 4.819966 11 C 4.643130 3.104437 2.735179 5.616197 4.821082 12 C 3.663184 2.901872 2.149754 4.659307 3.684773 13 C 3.287053 3.045123 2.702185 4.364030 2.928797 14 C 3.286001 2.701672 3.044157 4.363165 2.927556 15 C 3.660738 2.147404 2.899716 4.657076 3.682377 16 H 4.962543 2.756477 3.291157 5.811674 5.346058 17 H 5.604371 4.185844 3.787591 6.609826 5.650455 18 H 4.061427 3.644204 2.545060 4.939539 4.113968 19 H 3.436136 3.845141 3.360073 4.430047 2.821052 20 H 3.434698 3.359462 3.844083 4.428895 2.819116 21 H 4.058459 2.542615 3.642161 4.936861 4.110812 22 H 4.965686 3.294496 2.760033 5.814967 5.348723 23 H 5.603216 3.785405 4.185024 6.608530 5.649715 6 7 8 9 10 6 H 0.000000 7 H 2.830355 0.000000 8 O 3.294504 2.064578 0.000000 9 O 2.064415 3.294553 2.328956 0.000000 10 C 2.697596 3.411921 4.305672 3.866468 0.000000 11 C 3.413478 2.698885 3.867462 4.307340 1.542568 12 C 3.641543 2.359715 2.804641 3.768015 2.543634 13 C 3.889026 3.336426 2.935012 3.450023 2.912204 14 C 3.336907 3.887619 3.447906 2.935497 2.511569 15 C 2.358725 3.639322 3.765068 2.803114 1.510075 16 H 2.322233 3.454569 4.628395 4.005055 1.105732 17 H 4.469410 3.680172 4.808709 5.330930 2.177751 18 H 4.428432 2.416669 2.919773 4.456258 3.519183 19 H 4.786832 3.979500 3.144495 3.964194 3.994336 20 H 3.979862 4.785421 3.961865 3.144784 3.478555 21 H 2.415434 4.426518 4.453300 2.917469 2.209538 22 H 3.458211 2.325418 4.007836 4.631920 2.188791 23 H 3.677722 4.468359 5.329820 4.807279 1.111265 11 12 13 14 15 11 C 0.000000 12 C 1.510062 0.000000 13 C 2.511389 1.387605 0.000000 14 C 2.911805 2.397890 1.408200 0.000000 15 C 2.543486 2.715855 2.397957 1.387693 0.000000 16 H 2.188665 3.313940 3.851590 3.402753 2.168616 17 H 1.111310 2.128922 2.983939 3.478984 3.271903 18 H 2.209699 1.089227 2.151903 3.388076 3.793941 19 H 3.478490 2.156950 1.086070 2.167170 3.381663 20 H 3.993872 3.381663 2.167197 1.086059 2.156970 21 H 3.519164 3.794166 3.388143 2.151865 1.089283 22 H 1.105735 2.168711 3.402899 3.851999 3.314706 23 H 2.177838 3.272860 3.480548 2.984813 2.129048 16 17 18 19 20 16 H 0.000000 17 H 2.892993 0.000000 18 H 4.182356 2.593771 0.000000 19 H 4.935262 3.816611 2.492500 0.000000 20 H 4.310665 4.498887 4.284768 2.497618 0.000000 21 H 2.499931 4.216575 4.863428 4.284709 2.492277 22 H 2.312951 1.762859 2.499485 4.310760 4.935727 23 H 1.762949 2.274020 4.217753 4.500781 3.817229 21 22 23 21 H 0.000000 22 H 4.183623 0.000000 23 H 2.592731 2.892341 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 2.406229 -0.001436 0.327734 2 6 0 0.625213 0.700909 -0.954774 3 6 0 0.624677 -0.697622 -0.957384 4 1 0 3.451347 -0.001641 -0.006167 5 1 0 2.241254 -0.003061 1.413122 6 1 0 0.293622 1.418258 -1.680940 7 1 0 0.291897 -1.412092 -1.685738 8 8 0 1.749997 -1.164635 -0.245186 9 8 0 1.751638 1.164318 -0.241665 10 6 0 -2.080620 0.773611 -0.574402 11 6 0 -2.082891 -0.768955 -0.576352 12 6 0 -0.996142 -1.358423 0.290706 13 6 0 -0.601432 -0.707035 1.450597 14 6 0 -0.600059 0.701162 1.453076 15 6 0 -0.992806 1.357426 0.295164 16 1 0 -2.013052 1.159921 -1.608250 17 1 0 -3.058276 -1.133657 -0.188246 18 1 0 -0.844530 -2.432083 0.187346 19 1 0 -0.138874 -1.253609 2.267203 20 1 0 -0.136774 1.244004 2.271742 21 1 0 -0.839603 2.431335 0.196238 22 1 0 -2.017843 -1.153023 -1.611200 23 1 0 -3.055264 1.140360 -0.186491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526082 1.0798305 0.9927204 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 382.0341239218 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\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 0.000274 0.000009 Ang= -0.03 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) = -0.617582272798E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 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 0.000006719 -0.000000626 -0.000009925 2 6 0.001277273 -0.001633141 -0.001127849 3 6 0.001281531 0.001630411 -0.001147309 4 1 0.000009303 -0.000000583 0.000015440 5 1 -0.000016365 0.000000041 -0.000011562 6 1 -0.000012652 0.000014215 0.000237641 7 1 -0.000028200 -0.000031192 0.000268934 8 8 -0.000237298 0.000024415 -0.000010104 9 8 -0.000244096 -0.000041490 0.000013358 10 6 0.000257820 -0.000061597 -0.000037612 11 6 0.000257558 0.000004501 -0.000031792 12 6 -0.001030407 0.000122564 0.001873952 13 6 -0.000484425 -0.001881960 -0.000860375 14 6 -0.000474574 0.001886905 -0.000830395 15 6 -0.001036354 -0.000053687 0.001891909 16 1 -0.000056326 0.000026159 -0.000019764 17 1 0.000032776 -0.000008016 0.000036014 18 1 0.000123057 0.000104431 -0.000091366 19 1 0.000125153 -0.000007037 -0.000053947 20 1 0.000122523 0.000004579 -0.000052909 21 1 0.000125621 -0.000092149 -0.000078900 22 1 -0.000025909 -0.000008933 -0.000010697 23 1 0.000027272 0.000002191 0.000037257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891909 RMS 0.000658550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338373 RMS 0.000223867 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07569 0.00089 0.00302 0.00486 0.00508 Eigenvalues --- 0.00790 0.00904 0.01025 0.01173 0.01319 Eigenvalues --- 0.01499 0.01620 0.01799 0.01861 0.02174 Eigenvalues --- 0.02430 0.02561 0.02652 0.02738 0.02870 Eigenvalues --- 0.03505 0.04250 0.04895 0.05014 0.05204 Eigenvalues --- 0.05243 0.05680 0.05812 0.06516 0.06778 Eigenvalues --- 0.07120 0.07517 0.08541 0.08932 0.09890 Eigenvalues --- 0.10214 0.10390 0.10729 0.12571 0.19301 Eigenvalues --- 0.21211 0.22090 0.22782 0.23521 0.23930 Eigenvalues --- 0.24821 0.25124 0.25160 0.26316 0.26581 Eigenvalues --- 0.26857 0.27594 0.28134 0.29580 0.30619 Eigenvalues --- 0.32061 0.32469 0.35342 0.35967 0.42108 Eigenvalues --- 0.53049 0.53400 0.60347 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D13 D8 1 -0.51371 -0.48827 0.20766 0.19154 -0.18304 R12 D28 D9 R14 D19 1 -0.18133 -0.17625 -0.16495 -0.15204 0.15028 RFO step: Lambda0=6.303373272D-05 Lambda=-2.11069179D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235349 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R2 2.07465 -0.00001 0.00000 0.00001 0.00001 2.07465 R3 2.74623 -0.00016 0.00000 -0.00026 -0.00026 2.74597 R4 2.74608 -0.00016 0.00000 -0.00022 -0.00023 2.74586 R5 2.64285 -0.00103 0.00000 0.00138 0.00137 2.64422 R6 2.02814 -0.00021 0.00000 0.00000 0.00000 2.02814 R7 2.66720 -0.00014 0.00000 0.00019 0.00019 2.66738 R8 4.05801 0.00101 0.00000 -0.01133 -0.01133 4.04668 R9 2.02801 -0.00025 0.00000 0.00004 0.00004 2.02806 R10 2.66691 -0.00014 0.00000 0.00023 0.00023 2.66713 R11 4.06245 0.00108 0.00000 -0.01273 -0.01273 4.04972 R12 4.45734 0.00038 0.00000 0.00073 0.00072 4.45807 R13 4.38838 0.00004 0.00000 0.01174 0.01174 4.40012 R14 4.45922 0.00032 0.00000 0.00015 0.00015 4.45937 R15 2.91503 -0.00006 0.00000 0.00002 0.00002 2.91505 R16 2.85363 -0.00017 0.00000 0.00006 0.00006 2.85369 R17 2.08953 0.00002 0.00000 -0.00011 -0.00012 2.08942 R18 2.09999 -0.00001 0.00000 0.00003 0.00003 2.10002 R19 2.85360 -0.00021 0.00000 0.00009 0.00009 2.85369 R20 2.10007 -0.00001 0.00000 -0.00003 -0.00003 2.10004 R21 2.08954 0.00001 0.00000 -0.00008 -0.00008 2.08945 R22 2.62219 -0.00112 0.00000 0.00121 0.00122 2.62341 R23 2.05834 -0.00008 0.00000 -0.00003 -0.00003 2.05831 R24 2.66111 0.00134 0.00000 -0.00039 -0.00039 2.66072 R25 2.05238 0.00002 0.00000 -0.00009 -0.00009 2.05228 R26 2.62236 -0.00111 0.00000 0.00118 0.00118 2.62354 R27 2.05235 0.00002 0.00000 -0.00010 -0.00010 2.05226 R28 2.05845 -0.00007 0.00000 -0.00006 -0.00006 2.05839 A1 2.03087 0.00000 0.00000 -0.00009 -0.00009 2.03079 A2 1.88601 0.00008 0.00000 0.00010 0.00010 1.88611 A3 1.88598 0.00009 0.00000 0.00012 0.00012 1.88610 A4 1.89728 0.00002 0.00000 0.00007 0.00007 1.89735 A5 1.89746 0.00001 0.00000 0.00001 0.00001 1.89746 A6 1.85899 -0.00022 0.00000 -0.00022 -0.00022 1.85877 A7 2.30098 0.00017 0.00000 -0.00158 -0.00160 2.29939 A8 1.90665 0.00009 0.00000 -0.00048 -0.00049 1.90617 A9 1.88233 0.00006 0.00000 0.00045 0.00045 1.88278 A10 1.94870 -0.00014 0.00000 -0.00138 -0.00138 1.94732 A11 1.77917 -0.00007 0.00000 -0.00044 -0.00044 1.77873 A12 2.30115 0.00024 0.00000 -0.00133 -0.00134 2.29981 A13 1.90675 0.00011 0.00000 -0.00042 -0.00042 1.90633 A14 1.88240 0.00004 0.00000 -0.00008 -0.00008 1.88232 A15 1.94922 -0.00019 0.00000 -0.00172 -0.00173 1.94749 A16 1.77878 -0.00008 0.00000 -0.00019 -0.00019 1.77859 A17 1.78376 0.00013 0.00000 -0.00485 -0.00486 1.77890 A18 0.96328 -0.00008 0.00000 -0.00126 -0.00126 0.96202 A19 1.86936 0.00001 0.00000 0.00038 0.00038 1.86974 A20 1.86929 0.00002 0.00000 0.00044 0.00044 1.86973 A21 1.96969 0.00005 0.00000 -0.00081 -0.00081 1.96888 A22 1.92653 -0.00004 0.00000 0.00061 0.00062 1.92715 A23 1.90623 0.00004 0.00000 -0.00014 -0.00014 1.90609 A24 1.93833 0.00001 0.00000 0.00054 0.00054 1.93887 A25 1.87885 -0.00006 0.00000 -0.00011 -0.00011 1.87874 A26 1.83866 0.00001 0.00000 -0.00007 -0.00007 1.83859 A27 1.96988 0.00002 0.00000 -0.00096 -0.00096 1.96892 A28 1.90607 0.00005 0.00000 -0.00003 -0.00003 1.90604 A29 1.92670 -0.00004 0.00000 0.00044 0.00045 1.92715 A30 1.87865 -0.00005 0.00000 0.00007 0.00007 1.87873 A31 1.93848 0.00002 0.00000 0.00045 0.00046 1.93893 A32 1.83847 0.00001 0.00000 0.00007 0.00007 1.83854 A33 1.66017 -0.00012 0.00000 0.00175 0.00175 1.66191 A34 1.69767 0.00006 0.00000 0.00427 0.00428 1.70195 A35 1.71424 -0.00002 0.00000 -0.00195 -0.00196 1.71229 A36 1.49149 -0.00001 0.00000 0.00176 0.00177 1.49326 A37 2.15980 -0.00006 0.00000 0.00435 0.00435 2.16416 A38 1.39197 -0.00001 0.00000 -0.00201 -0.00200 1.38996 A39 2.09604 0.00005 0.00000 -0.00142 -0.00143 2.09461 A40 2.01581 -0.00001 0.00000 0.00028 0.00028 2.01608 A41 2.09723 -0.00001 0.00000 -0.00056 -0.00056 2.09666 A42 2.06143 -0.00006 0.00000 -0.00112 -0.00112 2.06030 A43 2.10994 0.00001 0.00000 0.00000 0.00000 2.10995 A44 2.09615 0.00004 0.00000 0.00072 0.00072 2.09687 A45 2.06141 -0.00007 0.00000 -0.00117 -0.00118 2.06024 A46 2.09621 0.00005 0.00000 0.00071 0.00071 2.09692 A47 2.10986 0.00002 0.00000 0.00008 0.00008 2.10994 A48 1.66032 -0.00013 0.00000 0.00201 0.00201 1.66233 A49 1.69900 0.00007 0.00000 0.00362 0.00363 1.70263 A50 1.71386 -0.00003 0.00000 -0.00160 -0.00161 1.71225 A51 1.49113 -0.00003 0.00000 0.00221 0.00221 1.49334 A52 2.16144 -0.00004 0.00000 0.00361 0.00361 2.16506 A53 1.39162 0.00000 0.00000 -0.00166 -0.00166 1.38997 A54 2.09617 0.00003 0.00000 -0.00167 -0.00168 2.09449 A55 2.01549 0.00002 0.00000 0.00046 0.00046 2.01594 A56 2.09696 -0.00001 0.00000 -0.00047 -0.00047 2.09649 A57 1.69999 0.00006 0.00000 -0.00255 -0.00255 1.69744 D1 -2.17317 0.00004 0.00000 -0.00183 -0.00183 -2.17500 D2 1.89136 -0.00003 0.00000 -0.00184 -0.00184 1.88952 D3 -0.15039 0.00007 0.00000 -0.00176 -0.00176 -0.15215 D4 2.17366 -0.00003 0.00000 0.00167 0.00167 2.17533 D5 -1.89076 0.00003 0.00000 0.00165 0.00165 -1.88911 D6 0.15087 -0.00006 0.00000 0.00161 0.00161 0.15248 D7 -0.00098 -0.00005 0.00000 -0.00007 -0.00007 -0.00105 D8 2.56350 0.00022 0.00000 -0.00782 -0.00781 2.55569 D9 -1.79958 0.00020 0.00000 -0.00827 -0.00827 -1.80784 D10 -2.56366 -0.00025 0.00000 0.00748 0.00748 -2.55618 D11 0.00082 0.00002 0.00000 -0.00027 -0.00027 0.00056 D12 1.92093 0.00000 0.00000 -0.00072 -0.00072 1.92021 D13 1.79904 -0.00024 0.00000 0.00800 0.00800 1.80705 D14 -1.91966 0.00003 0.00000 0.00026 0.00026 -1.91940 D15 0.00045 0.00001 0.00000 -0.00019 -0.00019 0.00026 D16 1.21664 -0.00013 0.00000 0.00783 0.00782 1.22446 D17 -2.51423 0.00013 0.00000 0.00036 0.00036 -2.51388 D18 -0.09588 0.00001 0.00000 -0.00085 -0.00085 -0.09673 D19 -2.78346 -0.00024 0.00000 0.00521 0.00521 -2.77825 D20 1.89260 0.00007 0.00000 -0.00075 -0.00075 1.89186 D21 -1.11728 0.00001 0.00000 0.00019 0.00019 -1.11709 D22 0.99954 0.00002 0.00000 -0.00044 -0.00044 0.99909 D23 3.12913 0.00002 0.00000 -0.00041 -0.00041 3.12872 D24 -3.12372 -0.00009 0.00000 0.00077 0.00076 -3.12295 D25 -1.00690 -0.00007 0.00000 0.00013 0.00013 -1.00677 D26 1.12270 -0.00007 0.00000 0.00016 0.00016 1.12286 D27 0.09457 -0.00004 0.00000 0.00127 0.00127 0.09584 D28 2.78347 0.00030 0.00000 -0.00476 -0.00476 2.77871 D29 -1.89384 -0.00009 0.00000 0.00161 0.00161 -1.89223 D30 1.11609 0.00000 0.00000 0.00050 0.00050 1.11660 D31 -1.00032 -0.00004 0.00000 0.00082 0.00082 -0.99950 D32 -3.12996 -0.00003 0.00000 0.00081 0.00081 -3.12915 D33 3.12249 0.00011 0.00000 -0.00008 -0.00008 3.12241 D34 1.00607 0.00007 0.00000 0.00024 0.00024 1.00631 D35 -1.12356 0.00007 0.00000 0.00023 0.00023 -1.12333 D36 0.28280 0.00004 0.00000 0.00062 0.00062 0.28341 D37 2.43863 0.00004 0.00000 0.00144 0.00145 2.44008 D38 -1.75816 0.00002 0.00000 0.00038 0.00039 -1.75777 D39 0.44592 0.00025 0.00000 -0.00553 -0.00552 0.44039 D40 -0.39311 -0.00004 0.00000 -0.00085 -0.00085 -0.39396 D41 -0.00087 0.00000 0.00000 0.00113 0.00113 0.00025 D42 2.08797 -0.00002 0.00000 0.00058 0.00058 2.08855 D43 -2.18177 -0.00001 0.00000 0.00090 0.00090 -2.18087 D44 2.17957 0.00002 0.00000 0.00170 0.00170 2.18127 D45 -2.01478 0.00000 0.00000 0.00116 0.00116 -2.01362 D46 -0.00134 0.00001 0.00000 0.00148 0.00148 0.00014 D47 -2.08995 0.00002 0.00000 0.00188 0.00188 -2.08808 D48 -0.00111 0.00000 0.00000 0.00133 0.00133 0.00022 D49 2.01233 0.00001 0.00000 0.00165 0.00165 2.01398 D50 1.19121 0.00000 0.00000 -0.00203 -0.00203 1.18918 D51 1.63228 -0.00007 0.00000 -0.00190 -0.00190 1.63038 D52 -0.58137 -0.00001 0.00000 -0.00716 -0.00715 -0.58852 D53 2.96474 -0.00009 0.00000 -0.00273 -0.00273 2.96201 D54 -0.98279 0.00002 0.00000 -0.00265 -0.00264 -0.98543 D55 -0.54172 -0.00006 0.00000 -0.00252 -0.00252 -0.54424 D56 -2.75537 0.00001 0.00000 -0.00777 -0.00777 -2.76314 D57 0.79074 -0.00008 0.00000 -0.00335 -0.00335 0.78739 D58 -2.98718 0.00004 0.00000 -0.00278 -0.00278 -2.98995 D59 -2.54611 -0.00004 0.00000 -0.00265 -0.00265 -2.54876 D60 1.52343 0.00003 0.00000 -0.00790 -0.00790 1.51553 D61 -1.21365 -0.00006 0.00000 -0.00348 -0.00348 -1.21713 D62 -1.64380 0.00007 0.00000 0.00114 0.00114 -1.64266 D63 0.55441 0.00011 0.00000 0.00094 0.00094 0.55535 D64 2.58369 0.00004 0.00000 0.00104 0.00104 2.58473 D65 -1.18841 0.00001 0.00000 -0.00025 -0.00025 -1.18866 D66 -1.62938 0.00008 0.00000 -0.00040 -0.00040 -1.62978 D67 0.58249 0.00001 0.00000 0.00554 0.00553 0.58802 D68 -2.96235 0.00009 0.00000 0.00101 0.00101 -2.96134 D69 2.99020 -0.00003 0.00000 0.00033 0.00033 2.99053 D70 2.54923 0.00004 0.00000 0.00018 0.00018 2.54941 D71 -1.52209 -0.00002 0.00000 0.00612 0.00611 -1.51597 D72 1.21626 0.00006 0.00000 0.00159 0.00159 1.21785 D73 0.98607 -0.00002 0.00000 -0.00003 -0.00004 0.98604 D74 0.54510 0.00005 0.00000 -0.00019 -0.00018 0.54492 D75 2.75697 -0.00002 0.00000 0.00575 0.00575 2.76272 D76 -0.78787 0.00007 0.00000 0.00123 0.00123 -0.78664 D77 1.13831 -0.00008 0.00000 -0.00228 -0.00228 1.13603 D78 -1.81419 0.00000 0.00000 0.00002 0.00002 -1.81417 D79 1.24020 0.00000 0.00000 -0.00183 -0.00183 1.23837 D80 -1.71230 0.00007 0.00000 0.00047 0.00047 -1.71183 D81 -0.61136 0.00002 0.00000 -0.00662 -0.00662 -0.61798 D82 2.71933 0.00009 0.00000 -0.00432 -0.00432 2.71501 D83 2.95230 -0.00007 0.00000 -0.00206 -0.00206 2.95024 D84 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00004 D85 -0.00062 0.00000 0.00000 0.00039 0.00039 -0.00022 D86 -2.95443 0.00007 0.00000 0.00266 0.00266 -2.95177 D87 2.95343 -0.00008 0.00000 -0.00197 -0.00197 2.95146 D88 -0.00039 0.00000 0.00000 0.00030 0.00030 -0.00008 D89 -1.13881 0.00007 0.00000 0.00238 0.00238 -1.13643 D90 -1.24058 0.00003 0.00000 0.00195 0.00195 -1.23862 D91 0.61188 -0.00004 0.00000 0.00657 0.00657 0.61845 D92 -2.95312 0.00006 0.00000 0.00214 0.00214 -2.95098 D93 1.81347 0.00000 0.00000 0.00017 0.00017 1.81363 D94 1.71170 -0.00005 0.00000 -0.00027 -0.00026 1.71144 D95 -2.71902 -0.00011 0.00000 0.00436 0.00435 -2.71467 D96 -0.00084 -0.00001 0.00000 -0.00008 -0.00008 -0.00092 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.010719 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy= 2.098194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406649 -0.003870 0.315788 2 6 0 0.620152 0.701295 -0.958162 3 6 0 0.618633 -0.697959 -0.962013 4 1 0 3.450622 -0.004393 -0.021659 5 1 0 2.245454 -0.006465 1.401746 6 1 0 0.290417 1.418246 -1.685566 7 1 0 0.286721 -1.410488 -1.692696 8 8 0 1.747652 -1.165867 -0.256046 9 8 0 1.750747 1.162678 -0.250161 10 6 0 -2.081039 0.775522 -0.564136 11 6 0 -2.083586 -0.767050 -0.568126 12 6 0 -0.990414 -1.356528 0.290899 13 6 0 -0.593674 -0.707410 1.452137 14 6 0 -0.591346 0.700577 1.455738 15 6 0 -0.985703 1.356885 0.297650 16 1 0 -2.022418 1.163821 -1.597721 17 1 0 -3.056073 -1.132079 -0.173163 18 1 0 -0.838020 -2.429832 0.185168 19 1 0 -0.128950 -1.255596 2.266365 20 1 0 -0.124908 1.243096 2.272760 21 1 0 -0.830303 2.430364 0.197828 22 1 0 -2.026092 -1.150196 -1.603716 23 1 0 -3.052202 1.141761 -0.167075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304677 1.399261 0.000000 4 H 1.097156 3.063755 3.063570 0.000000 5 H 1.097859 2.951558 2.951621 1.865078 0.000000 6 H 3.241338 1.073247 2.260438 3.844397 3.922176 7 H 3.241400 2.260607 1.073201 3.844442 3.922178 8 O 1.453103 2.291401 1.411386 2.074625 2.083337 9 O 1.453045 1.411519 2.291372 2.074570 2.083368 10 C 4.639080 2.730787 3.101239 5.612649 4.816091 11 C 4.639608 3.101348 2.731649 5.613175 4.816583 12 C 3.656548 2.896328 2.143020 4.652824 3.677974 13 C 3.284539 3.044235 2.701462 4.361495 2.924809 14 C 3.283856 2.700860 3.043924 4.360871 2.924083 15 C 3.655138 2.141408 2.895346 4.651453 3.676700 16 H 4.964036 2.757923 3.293250 5.814023 5.346129 17 H 5.599398 4.182357 3.783412 6.605430 5.643893 18 H 4.053422 3.638328 2.537173 4.931327 4.106164 19 H 3.435234 3.845537 3.360396 4.428759 2.818810 20 H 3.434158 3.359690 3.845036 4.427754 2.817567 21 H 4.051823 2.535707 3.637451 4.929761 4.104612 22 H 4.964650 3.293534 2.758781 5.814651 5.346683 23 H 5.598632 3.782329 4.182287 6.604660 5.643118 6 7 8 9 10 6 H 0.000000 7 H 2.828745 0.000000 8 O 3.293129 2.063521 0.000000 9 O 2.063557 3.293245 2.328554 0.000000 10 C 2.700834 3.414466 4.303810 3.864073 0.000000 11 C 3.414685 2.701300 3.864561 4.304307 1.542579 12 C 3.639548 2.359795 2.798661 3.762062 2.542870 13 C 3.891685 3.340567 2.934259 3.448384 2.911477 14 C 3.340710 3.891046 3.447424 2.934115 2.510915 15 C 2.359108 3.638529 3.760596 2.797494 1.510106 16 H 2.328445 3.459510 4.630438 4.006582 1.105671 17 H 4.471074 3.682494 4.804558 5.327040 2.177726 18 H 4.425011 2.414638 2.911696 4.449422 3.518644 19 H 4.789891 3.983834 3.145193 3.964116 3.993473 20 H 3.983907 4.789132 3.962882 3.144786 3.477507 21 H 2.414036 4.424248 4.448003 2.910248 2.209849 22 H 3.459741 2.329114 4.007193 4.630984 2.189095 23 H 3.681760 4.471007 5.326505 4.803713 1.111281 11 12 13 14 15 11 C 0.000000 12 C 1.510110 0.000000 13 C 2.510948 1.388248 0.000000 14 C 2.911483 2.397455 1.407994 0.000000 15 C 2.542836 2.713426 2.397465 1.388317 0.000000 16 H 2.189079 3.314223 3.852849 3.403847 2.168982 17 H 1.111293 2.129008 2.980831 3.476611 3.271550 18 H 2.209917 1.089213 2.152128 3.387427 3.791265 19 H 3.477588 2.157492 1.086021 2.167381 3.381556 20 H 3.993462 3.381555 2.167402 1.086009 2.157539 21 H 3.518644 3.791418 3.387464 2.152116 1.089252 22 H 1.105691 2.169047 3.403839 3.852806 3.314070 23 H 2.177755 3.271415 3.476441 2.980600 2.129006 16 17 18 19 20 16 H 0.000000 17 H 2.892915 0.000000 18 H 4.182802 2.594672 0.000000 19 H 4.936593 3.812427 2.492587 0.000000 20 H 4.311316 4.496189 4.284503 2.498703 0.000000 21 H 2.499853 4.216952 4.860219 4.284512 2.492495 22 H 2.314027 1.762858 2.499818 4.311355 4.936538 23 H 1.762864 2.273851 4.216985 4.496037 3.812101 21 22 23 21 H 0.000000 22 H 4.182808 0.000000 23 H 2.594318 2.893079 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 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532668 1.0814676 0.9943270 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 382.1428126710 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\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000548 -0.000146 -0.000166 Ang= 0.07 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) = -0.615377833373E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9998 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 0.000005200 -0.000001257 0.000003303 2 6 0.000068187 -0.000018723 -0.000042008 3 6 0.000046075 0.000008620 -0.000030666 4 1 0.000000755 0.000000156 0.000001891 5 1 -0.000001487 -0.000000069 -0.000002655 6 1 0.000003246 0.000009542 0.000000098 7 1 -0.000008842 -0.000005835 0.000009263 8 8 0.000006376 0.000007819 -0.000004662 9 8 -0.000003751 -0.000006012 -0.000001522 10 6 -0.000000122 -0.000019475 0.000000408 11 6 0.000015208 -0.000000325 0.000010000 12 6 -0.000069912 -0.000004867 0.000034422 13 6 0.000002018 -0.000036873 -0.000018584 14 6 0.000000894 0.000029224 -0.000007450 15 6 -0.000065042 0.000037394 0.000063306 16 1 -0.000008990 -0.000000351 -0.000012808 17 1 0.000003270 -0.000000005 0.000000677 18 1 -0.000001890 0.000006012 -0.000002526 19 1 0.000003316 -0.000001802 -0.000000453 20 1 0.000000494 0.000001329 0.000000962 21 1 0.000005674 -0.000003667 -0.000002460 22 1 0.000000907 0.000002272 0.000000562 23 1 -0.000001585 -0.000003106 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069912 RMS 0.000020811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048431 RMS 0.000007274 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07385 0.00083 0.00292 0.00486 0.00498 Eigenvalues --- 0.00720 0.00903 0.01026 0.01159 0.01248 Eigenvalues --- 0.01499 0.01632 0.01796 0.01857 0.02174 Eigenvalues --- 0.02429 0.02566 0.02667 0.02737 0.02875 Eigenvalues --- 0.03511 0.04220 0.04880 0.04997 0.05196 Eigenvalues --- 0.05244 0.05682 0.05829 0.06516 0.06788 Eigenvalues --- 0.07124 0.07518 0.08541 0.08932 0.09889 Eigenvalues --- 0.10224 0.10390 0.10729 0.12570 0.19312 Eigenvalues --- 0.21221 0.22089 0.22785 0.23525 0.23929 Eigenvalues --- 0.24830 0.25124 0.25160 0.26320 0.26585 Eigenvalues --- 0.26857 0.27594 0.28133 0.29583 0.30619 Eigenvalues --- 0.32059 0.32474 0.35385 0.36139 0.42149 Eigenvalues --- 0.53049 0.53403 0.60472 Eigenvectors required to have negative eigenvalues: R11 R8 D10 R12 D13 1 -0.51620 -0.49147 0.20415 -0.19334 0.18740 D8 D28 R14 D9 D19 1 -0.17809 -0.17498 -0.16158 -0.15886 0.14816 RFO step: Lambda0=8.842535248D-08 Lambda=-6.15863911D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016846 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 0.00000 0.00000 -0.00001 -0.00001 2.07332 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74597 0.00000 0.00000 -0.00004 -0.00004 2.74593 R4 2.74586 0.00000 0.00000 -0.00001 -0.00001 2.74585 R5 2.64422 0.00000 0.00000 0.00016 0.00016 2.64438 R6 2.02814 0.00000 0.00000 0.00001 0.00001 2.02816 R7 2.66738 0.00000 0.00000 -0.00002 -0.00002 2.66736 R8 4.04668 0.00005 0.00000 0.00013 0.00013 4.04680 R9 2.02806 0.00000 0.00000 0.00003 0.00003 2.02808 R10 2.66713 0.00000 0.00000 0.00005 0.00005 2.66718 R11 4.04972 0.00005 0.00000 -0.00089 -0.00089 4.04883 R12 4.45807 0.00002 0.00000 0.00029 0.00029 4.45836 R13 4.40012 0.00001 0.00000 0.00161 0.00161 4.40173 R14 4.45937 0.00001 0.00000 -0.00036 -0.00036 4.45900 R15 2.91505 0.00000 0.00000 -0.00003 -0.00003 2.91502 R16 2.85369 0.00001 0.00000 0.00003 0.00003 2.85372 R17 2.08942 0.00001 0.00000 0.00003 0.00003 2.08944 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.85369 -0.00002 0.00000 -0.00005 -0.00005 2.85364 R20 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.62341 -0.00001 0.00000 0.00012 0.00012 2.62353 R23 2.05831 -0.00001 0.00000 0.00000 0.00000 2.05831 R24 2.66072 0.00003 0.00000 -0.00008 -0.00008 2.66064 R25 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 R26 2.62354 -0.00001 0.00000 0.00011 0.00011 2.62365 R27 2.05226 0.00000 0.00000 0.00000 0.00000 2.05226 R28 2.05839 0.00000 0.00000 -0.00003 -0.00003 2.05836 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A3 1.88610 0.00000 0.00000 0.00002 0.00002 1.88612 A4 1.89735 0.00000 0.00000 0.00002 0.00002 1.89737 A5 1.89746 0.00000 0.00000 -0.00002 -0.00002 1.89745 A6 1.85877 0.00000 0.00000 -0.00004 -0.00004 1.85873 A7 2.29939 0.00001 0.00000 0.00001 0.00001 2.29940 A8 1.90617 0.00000 0.00000 -0.00002 -0.00002 1.90614 A9 1.88278 0.00000 0.00000 -0.00008 -0.00008 1.88270 A10 1.94732 0.00000 0.00000 -0.00010 -0.00010 1.94722 A11 1.77873 0.00001 0.00000 0.00022 0.00022 1.77895 A12 2.29981 0.00001 0.00000 -0.00011 -0.00011 2.29970 A13 1.90633 0.00000 0.00000 -0.00008 -0.00008 1.90625 A14 1.88232 0.00000 0.00000 0.00007 0.00007 1.88240 A15 1.94749 0.00000 0.00000 -0.00012 -0.00012 1.94737 A16 1.77859 0.00001 0.00000 0.00029 0.00029 1.77888 A17 1.77890 0.00001 0.00000 -0.00020 -0.00020 1.77870 A18 0.96202 0.00000 0.00000 -0.00018 -0.00018 0.96184 A19 1.86974 0.00000 0.00000 0.00004 0.00004 1.86978 A20 1.86973 0.00000 0.00000 0.00004 0.00004 1.86977 A21 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96887 A22 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A23 1.90609 0.00000 0.00000 -0.00005 -0.00005 1.90604 A24 1.93887 0.00000 0.00000 0.00010 0.00010 1.93896 A25 1.87874 0.00000 0.00000 -0.00002 -0.00002 1.87872 A26 1.83859 0.00000 0.00000 -0.00003 -0.00003 1.83856 A27 1.96892 0.00001 0.00000 -0.00002 -0.00002 1.96890 A28 1.90604 0.00000 0.00000 -0.00001 -0.00001 1.90603 A29 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A30 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A31 1.93893 0.00000 0.00000 0.00002 0.00002 1.93895 A32 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A33 1.66191 0.00000 0.00000 0.00025 0.00025 1.66216 A34 1.70195 0.00000 0.00000 0.00012 0.00012 1.70207 A35 1.71229 0.00000 0.00000 -0.00003 -0.00003 1.71226 A36 1.49326 0.00000 0.00000 0.00017 0.00017 1.49343 A37 2.16416 0.00000 0.00000 0.00018 0.00018 2.16433 A38 1.38996 0.00000 0.00000 -0.00003 -0.00003 1.38994 A39 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A40 2.01608 0.00000 0.00000 -0.00003 -0.00003 2.01606 A41 2.09666 0.00000 0.00000 -0.00005 -0.00005 2.09661 A42 2.06030 0.00000 0.00000 -0.00004 -0.00004 2.06026 A43 2.10995 0.00000 0.00000 -0.00003 -0.00003 2.10992 A44 2.09687 0.00000 0.00000 0.00007 0.00007 2.09694 A45 2.06024 0.00000 0.00000 -0.00002 -0.00002 2.06021 A46 2.09692 0.00000 0.00000 0.00006 0.00006 2.09698 A47 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A48 1.66233 0.00000 0.00000 0.00017 0.00017 1.66250 A49 1.70263 0.00000 0.00000 -0.00010 -0.00010 1.70252 A50 1.71225 0.00000 0.00000 -0.00002 -0.00002 1.71223 A51 1.49334 0.00000 0.00000 0.00026 0.00026 1.49361 A52 2.16506 0.00000 0.00000 -0.00015 -0.00015 2.16491 A53 1.38997 0.00000 0.00000 -0.00005 -0.00005 1.38992 A54 2.09449 0.00000 0.00000 -0.00009 -0.00009 2.09440 A55 2.01594 0.00000 0.00000 0.00006 0.00006 2.01600 A56 2.09649 0.00000 0.00000 0.00002 0.00002 2.09650 A57 1.69744 0.00000 0.00000 -0.00032 -0.00032 1.69712 D1 -2.17500 0.00000 0.00000 -0.00044 -0.00044 -2.17544 D2 1.88952 0.00000 0.00000 -0.00046 -0.00046 1.88906 D3 -0.15215 0.00000 0.00000 -0.00043 -0.00043 -0.15257 D4 2.17533 0.00000 0.00000 0.00028 0.00028 2.17562 D5 -1.88911 0.00000 0.00000 0.00028 0.00028 -1.88883 D6 0.15248 0.00000 0.00000 0.00028 0.00028 0.15276 D7 -0.00105 0.00000 0.00000 0.00016 0.00016 -0.00089 D8 2.55569 0.00001 0.00000 -0.00051 -0.00051 2.55517 D9 -1.80784 0.00002 0.00000 -0.00018 -0.00018 -1.80802 D10 -2.55618 -0.00001 0.00000 0.00042 0.00042 -2.55576 D11 0.00056 0.00000 0.00000 -0.00025 -0.00025 0.00031 D12 1.92021 0.00001 0.00000 0.00008 0.00008 1.92030 D13 1.80705 -0.00002 0.00000 0.00022 0.00022 1.80727 D14 -1.91940 -0.00001 0.00000 -0.00045 -0.00045 -1.91985 D15 0.00026 0.00000 0.00000 -0.00012 -0.00012 0.00013 D16 1.22446 -0.00001 0.00000 0.00009 0.00009 1.22455 D17 -2.51388 -0.00001 0.00000 -0.00016 -0.00016 -2.51404 D18 -0.09673 0.00000 0.00000 -0.00002 -0.00002 -0.09676 D19 -2.77825 -0.00001 0.00000 0.00015 0.00015 -2.77810 D20 1.89186 0.00000 0.00000 -0.00002 -0.00002 1.89183 D21 -1.11709 0.00000 0.00000 0.00020 0.00020 -1.11689 D22 0.99909 0.00000 0.00000 0.00013 0.00013 0.99922 D23 3.12872 0.00000 0.00000 0.00011 0.00011 3.12883 D24 -3.12295 0.00000 0.00000 0.00016 0.00016 -3.12279 D25 -1.00677 0.00000 0.00000 0.00009 0.00009 -1.00668 D26 1.12286 0.00000 0.00000 0.00007 0.00007 1.12293 D27 0.09584 0.00000 0.00000 0.00042 0.00042 0.09626 D28 2.77871 0.00001 0.00000 -0.00011 -0.00011 2.77861 D29 -1.89223 0.00000 0.00000 0.00023 0.00023 -1.89200 D30 1.11660 0.00000 0.00000 0.00007 0.00007 1.11667 D31 -0.99950 0.00000 0.00000 0.00006 0.00006 -0.99944 D32 -3.12915 0.00000 0.00000 0.00009 0.00009 -3.12906 D33 3.12241 0.00000 0.00000 0.00014 0.00014 3.12255 D34 1.00631 0.00000 0.00000 0.00013 0.00013 1.00644 D35 -1.12333 0.00000 0.00000 0.00016 0.00016 -1.12318 D36 0.28341 0.00000 0.00000 0.00008 0.00008 0.28349 D37 2.44008 0.00000 0.00000 0.00011 0.00011 2.44019 D38 -1.75777 0.00000 0.00000 0.00007 0.00007 -1.75770 D39 0.44039 0.00001 0.00000 -0.00014 -0.00014 0.44026 D40 -0.39396 0.00000 0.00000 -0.00010 -0.00010 -0.39406 D41 0.00025 0.00000 0.00000 0.00002 0.00002 0.00028 D42 2.08855 0.00000 0.00000 0.00000 0.00000 2.08856 D43 -2.18087 0.00000 0.00000 0.00002 0.00002 -2.18086 D44 2.18127 0.00000 0.00000 0.00014 0.00014 2.18141 D45 -2.01362 0.00000 0.00000 0.00013 0.00013 -2.01349 D46 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D47 -2.08808 0.00000 0.00000 0.00009 0.00009 -2.08799 D48 0.00022 0.00000 0.00000 0.00007 0.00007 0.00029 D49 2.01398 0.00000 0.00000 0.00008 0.00008 2.01406 D50 1.18918 0.00000 0.00000 -0.00026 -0.00026 1.18893 D51 1.63038 0.00000 0.00000 -0.00025 -0.00025 1.63013 D52 -0.58852 0.00000 0.00000 -0.00022 -0.00022 -0.58874 D53 2.96201 0.00000 0.00000 -0.00018 -0.00018 2.96182 D54 -0.98543 0.00000 0.00000 -0.00033 -0.00033 -0.98576 D55 -0.54424 0.00000 0.00000 -0.00032 -0.00032 -0.54457 D56 -2.76314 0.00000 0.00000 -0.00029 -0.00029 -2.76343 D57 0.78739 0.00000 0.00000 -0.00026 -0.00026 0.78713 D58 -2.98995 0.00000 0.00000 -0.00034 -0.00034 -2.99029 D59 -2.54876 0.00000 0.00000 -0.00033 -0.00033 -2.54910 D60 1.51553 0.00000 0.00000 -0.00030 -0.00030 1.51522 D61 -1.21713 0.00000 0.00000 -0.00027 -0.00027 -1.21740 D62 -1.64266 0.00000 0.00000 0.00007 0.00007 -1.64258 D63 0.55535 0.00000 0.00000 0.00013 0.00013 0.55548 D64 2.58473 0.00000 0.00000 0.00015 0.00015 2.58487 D65 -1.18866 0.00000 0.00000 -0.00007 -0.00007 -1.18873 D66 -1.62978 0.00000 0.00000 -0.00010 -0.00010 -1.62988 D67 0.58802 0.00000 0.00000 0.00021 0.00021 0.58823 D68 -2.96134 0.00000 0.00000 -0.00016 -0.00016 -2.96150 D69 2.99053 0.00000 0.00000 -0.00005 -0.00005 2.99048 D70 2.54941 0.00000 0.00000 -0.00008 -0.00008 2.54933 D71 -1.51597 0.00000 0.00000 0.00023 0.00023 -1.51574 D72 1.21785 0.00000 0.00000 -0.00014 -0.00014 1.21771 D73 0.98604 0.00000 0.00000 -0.00007 -0.00007 0.98596 D74 0.54492 0.00000 0.00000 -0.00010 -0.00010 0.54482 D75 2.76272 0.00000 0.00000 0.00021 0.00021 2.76293 D76 -0.78664 0.00000 0.00000 -0.00017 -0.00017 -0.78681 D77 1.13603 0.00000 0.00000 0.00010 0.00010 1.13613 D78 -1.81417 0.00000 0.00000 0.00009 0.00009 -1.81408 D79 1.23837 0.00001 0.00000 0.00008 0.00008 1.23845 D80 -1.71183 0.00000 0.00000 0.00008 0.00008 -1.71175 D81 -0.61798 0.00000 0.00000 -0.00026 -0.00026 -0.61823 D82 2.71501 0.00000 0.00000 -0.00026 -0.00026 2.71475 D83 2.95024 0.00000 0.00000 0.00013 0.00013 2.95037 D84 0.00004 0.00000 0.00000 0.00012 0.00012 0.00017 D85 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00019 D86 -2.95177 0.00000 0.00000 -0.00002 -0.00002 -2.95178 D87 2.95146 0.00000 0.00000 0.00003 0.00003 2.95149 D88 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D89 -1.13643 0.00000 0.00000 0.00007 0.00007 -1.13636 D90 -1.23862 0.00000 0.00000 0.00000 0.00000 -1.23862 D91 0.61845 -0.00001 0.00000 0.00019 0.00019 0.61864 D92 -2.95098 0.00000 0.00000 0.00016 0.00016 -2.95082 D93 1.81363 0.00000 0.00000 0.00014 0.00014 1.81377 D94 1.71144 0.00000 0.00000 0.00007 0.00007 1.71150 D95 -2.71467 -0.00001 0.00000 0.00025 0.00025 -2.71442 D96 -0.00092 0.00000 0.00000 0.00022 0.00022 -0.00069 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy= 1.341956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.453 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3993 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4115 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1414 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4114 -DE/DX = 0.0 ! ! R11 R(3,12) 2.143 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3591 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3284 -DE/DX = 0.0 ! ! R14 R(7,12) 2.3598 -DE/DX = 0.0 ! ! R15 R(10,11) 1.5426 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5101 -DE/DX = 0.0 ! ! R17 R(10,16) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,23) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5101 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1113 -DE/DX = 0.0 ! ! R21 R(11,22) 1.1057 -DE/DX = 0.0 ! ! R22 R(12,13) 1.3882 -DE/DX = 0.0 ! ! R23 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,14) 1.408 -DE/DX = 0.0 ! ! R25 R(13,19) 1.086 -DE/DX = 0.0 ! ! R26 R(14,15) 1.3883 -DE/DX = 0.0 ! ! R27 R(14,20) 1.086 -DE/DX = 0.0 ! ! R28 R(15,21) 1.0893 -DE/DX = 0.0 ! ! A1 A(4,1,5) 116.3556 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.0659 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.0656 -DE/DX = 0.0 ! ! A4 A(5,1,8) 108.7103 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.7167 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4995 -DE/DX = 0.0 ! ! A7 A(3,2,6) 131.7451 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2152 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.8754 -DE/DX = 0.0 ! ! A10 A(6,2,9) 111.573 -DE/DX = 0.0 ! ! A11 A(9,2,15) 101.9135 -DE/DX = 0.0 ! ! A12 A(2,3,7) 131.7695 -DE/DX = 0.0 ! ! A13 A(2,3,8) 109.2249 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.8492 -DE/DX = 0.0 ! ! A15 A(7,3,8) 111.5828 -DE/DX = 0.0 ! ! A16 A(8,3,12) 101.9056 -DE/DX = 0.0 ! ! A17 A(2,6,16) 101.9237 -DE/DX = 0.0 ! ! A18 A(15,6,16) 55.1197 -DE/DX = 0.0 ! ! A19 A(1,8,3) 107.1282 -DE/DX = 0.0 ! ! A20 A(1,9,2) 107.1278 -DE/DX = 0.0 ! ! A21 A(11,10,15) 112.8086 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.4173 -DE/DX = 0.0 ! ! A23 A(11,10,23) 109.2108 -DE/DX = 0.0 ! ! A24 A(15,10,16) 111.0889 -DE/DX = 0.0 ! ! A25 A(15,10,23) 107.644 -DE/DX = 0.0 ! ! A26 A(16,10,23) 105.3432 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.8106 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.2079 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.4174 -DE/DX = 0.0 ! ! A30 A(12,11,17) 107.6432 -DE/DX = 0.0 ! ! A31 A(12,11,22) 111.0926 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3405 -DE/DX = 0.0 ! ! A33 A(3,12,11) 95.2207 -DE/DX = 0.0 ! ! A34 A(3,12,13) 97.5145 -DE/DX = 0.0 ! ! A35 A(3,12,18) 98.1067 -DE/DX = 0.0 ! ! A36 A(7,12,11) 85.5576 -DE/DX = 0.0 ! ! A37 A(7,12,13) 123.997 -DE/DX = 0.0 ! ! A38 A(7,12,18) 79.639 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.0124 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5131 -DE/DX = 0.0 ! ! A41 A(13,12,18) 120.13 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.0467 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.8911 -DE/DX = 0.0 ! ! A44 A(14,13,19) 120.1416 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.0428 -DE/DX = 0.0 ! ! A46 A(13,14,20) 120.1446 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.8906 -DE/DX = 0.0 ! ! A48 A(2,15,10) 95.2443 -DE/DX = 0.0 ! ! A49 A(2,15,14) 97.5534 -DE/DX = 0.0 ! ! A50 A(2,15,21) 98.1049 -DE/DX = 0.0 ! ! A51 A(6,15,10) 85.5622 -DE/DX = 0.0 ! ! A52 A(6,15,14) 124.0486 -DE/DX = 0.0 ! ! A53 A(6,15,21) 79.6392 -DE/DX = 0.0 ! ! A54 A(10,15,14) 120.0054 -DE/DX = 0.0 ! ! A55 A(10,15,21) 115.5049 -DE/DX = 0.0 ! ! A56 A(14,15,21) 120.1199 -DE/DX = 0.0 ! ! A57 A(6,16,10) 97.2561 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -124.6183 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 108.2613 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -8.7175 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 124.6375 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -108.2381 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 8.7365 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) -0.0601 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 146.4301 -DE/DX = 0.0 ! ! D9 D(6,2,3,12) -103.5817 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -146.4582 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.032 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 110.0202 -DE/DX = 0.0 ! ! D13 D(15,2,3,7) 103.5363 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.9735 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0147 -DE/DX = 0.0 ! ! D16 D(3,2,6,16) 70.1565 -DE/DX = 0.0 ! ! D17 D(9,2,6,16) -144.0345 -DE/DX = 0.0 ! ! D18 D(3,2,9,1) -5.5425 -DE/DX = 0.0 ! ! D19 D(6,2,9,1) -159.182 -DE/DX = 0.0 ! ! D20 D(15,2,9,1) 108.3954 -DE/DX = 0.0 ! ! D21 D(3,2,15,10) -64.0047 -DE/DX = 0.0 ! ! D22 D(3,2,15,14) 57.2438 -DE/DX = 0.0 ! ! D23 D(3,2,15,21) 179.2624 -DE/DX = 0.0 ! ! D24 D(9,2,15,10) -178.932 -DE/DX = 0.0 ! ! D25 D(9,2,15,14) -57.6835 -DE/DX = 0.0 ! ! D26 D(9,2,15,21) 64.3351 -DE/DX = 0.0 ! ! D27 D(2,3,8,1) 5.4915 -DE/DX = 0.0 ! ! D28 D(7,3,8,1) 159.2086 -DE/DX = 0.0 ! ! D29 D(12,3,8,1) -108.4169 -DE/DX = 0.0 ! ! D30 D(2,3,12,11) 63.9763 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -57.2671 -DE/DX = 0.0 ! ! D32 D(2,3,12,18) -179.2869 -DE/DX = 0.0 ! ! D33 D(8,3,12,11) 178.9009 -DE/DX = 0.0 ! ! D34 D(8,3,12,13) 57.6575 -DE/DX = 0.0 ! ! D35 D(8,3,12,18) -64.3623 -DE/DX = 0.0 ! ! D36 D(16,6,15,10) 16.2384 -DE/DX = 0.0 ! ! D37 D(16,6,15,14) 139.8062 -DE/DX = 0.0 ! ! D38 D(16,6,15,21) -100.7128 -DE/DX = 0.0 ! ! D39 D(2,6,16,10) 25.2326 -DE/DX = 0.0 ! ! D40 D(15,6,16,10) -22.5723 -DE/DX = 0.0 ! ! D41 D(15,10,11,12) 0.0146 -DE/DX = 0.0 ! ! D42 D(15,10,11,17) 119.6654 -DE/DX = 0.0 ! ! D43 D(15,10,11,22) -124.9548 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) 124.9774 -DE/DX = 0.0 ! ! D45 D(16,10,11,17) -115.3718 -DE/DX = 0.0 ! ! D46 D(16,10,11,22) 0.008 -DE/DX = 0.0 ! ! D47 D(23,10,11,12) -119.6379 -DE/DX = 0.0 ! ! D48 D(23,10,11,17) 0.0129 -DE/DX = 0.0 ! ! D49 D(23,10,11,22) 115.3927 -DE/DX = 0.0 ! ! D50 D(11,10,15,2) 68.1352 -DE/DX = 0.0 ! ! D51 D(11,10,15,6) 93.4137 -DE/DX = 0.0 ! ! D52 D(11,10,15,14) -33.7198 -DE/DX = 0.0 ! ! D53 D(11,10,15,21) 169.7105 -DE/DX = 0.0 ! ! D54 D(16,10,15,2) -56.4612 -DE/DX = 0.0 ! ! D55 D(16,10,15,6) -31.1828 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -158.3162 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) 45.1141 -DE/DX = 0.0 ! ! D58 D(23,10,15,2) -171.3117 -DE/DX = 0.0 ! ! D59 D(23,10,15,6) -146.0333 -DE/DX = 0.0 ! ! D60 D(23,10,15,14) 86.8332 -DE/DX = 0.0 ! ! D61 D(23,10,15,21) -69.7364 -DE/DX = 0.0 ! ! D62 D(11,10,16,6) -94.1172 -DE/DX = 0.0 ! ! D63 D(15,10,16,6) 31.8191 -DE/DX = 0.0 ! ! D64 D(23,10,16,6) 148.094 -DE/DX = 0.0 ! ! D65 D(10,11,12,3) -68.1053 -DE/DX = 0.0 ! ! D66 D(10,11,12,7) -93.3795 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) 33.6911 -DE/DX = 0.0 ! ! D68 D(10,11,12,18) -169.6723 -DE/DX = 0.0 ! ! D69 D(17,11,12,3) 171.3446 -DE/DX = 0.0 ! ! D70 D(17,11,12,7) 146.0704 -DE/DX = 0.0 ! ! D71 D(17,11,12,13) -86.8589 -DE/DX = 0.0 ! ! D72 D(17,11,12,18) 69.7776 -DE/DX = 0.0 ! ! D73 D(22,11,12,3) 56.4957 -DE/DX = 0.0 ! ! D74 D(22,11,12,7) 31.2215 -DE/DX = 0.0 ! ! D75 D(22,11,12,13) 158.2921 -DE/DX = 0.0 ! ! D76 D(22,11,12,18) -45.0713 -DE/DX = 0.0 ! ! D77 D(3,12,13,14) 65.0897 -DE/DX = 0.0 ! ! D78 D(3,12,13,19) -103.9442 -DE/DX = 0.0 ! ! D79 D(7,12,13,14) 70.9532 -DE/DX = 0.0 ! ! D80 D(7,12,13,19) -98.0807 -DE/DX = 0.0 ! ! D81 D(11,12,13,14) -35.4076 -DE/DX = 0.0 ! ! D82 D(11,12,13,19) 155.5586 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) 169.0363 -DE/DX = 0.0 ! ! D84 D(18,12,13,19) 0.0024 -DE/DX = 0.0 ! ! D85 D(12,13,14,15) -0.0129 -DE/DX = 0.0 ! ! D86 D(12,13,14,20) -169.1239 -DE/DX = 0.0 ! ! D87 D(19,13,14,15) 169.1063 -DE/DX = 0.0 ! ! D88 D(19,13,14,20) -0.0048 -DE/DX = 0.0 ! ! D89 D(13,14,15,2) -65.1126 -DE/DX = 0.0 ! ! D90 D(13,14,15,6) -70.968 -DE/DX = 0.0 ! ! D91 D(13,14,15,10) 35.4347 -DE/DX = 0.0 ! ! D92 D(13,14,15,21) -169.0787 -DE/DX = 0.0 ! ! D93 D(20,14,15,2) 103.9135 -DE/DX = 0.0 ! ! D94 D(20,14,15,6) 98.0581 -DE/DX = 0.0 ! ! D95 D(20,14,15,10) -155.5392 -DE/DX = 0.0 ! ! D96 D(20,14,15,21) -0.0526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406649 -0.003870 0.315788 2 6 0 0.620152 0.701295 -0.958162 3 6 0 0.618633 -0.697959 -0.962013 4 1 0 3.450622 -0.004393 -0.021659 5 1 0 2.245454 -0.006465 1.401746 6 1 0 0.290417 1.418246 -1.685566 7 1 0 0.286721 -1.410488 -1.692696 8 8 0 1.747652 -1.165867 -0.256046 9 8 0 1.750747 1.162678 -0.250161 10 6 0 -2.081039 0.775522 -0.564136 11 6 0 -2.083586 -0.767050 -0.568126 12 6 0 -0.990414 -1.356528 0.290899 13 6 0 -0.593674 -0.707410 1.452137 14 6 0 -0.591346 0.700577 1.455738 15 6 0 -0.985703 1.356885 0.297650 16 1 0 -2.022418 1.163821 -1.597721 17 1 0 -3.056073 -1.132079 -0.173163 18 1 0 -0.838020 -2.429832 0.185168 19 1 0 -0.128950 -1.255596 2.266365 20 1 0 -0.124908 1.243096 2.272760 21 1 0 -0.830303 2.430364 0.197828 22 1 0 -2.026092 -1.150196 -1.603716 23 1 0 -3.052202 1.141761 -0.167075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304677 1.399261 0.000000 4 H 1.097156 3.063755 3.063570 0.000000 5 H 1.097859 2.951558 2.951621 1.865078 0.000000 6 H 3.241338 1.073247 2.260438 3.844397 3.922176 7 H 3.241400 2.260607 1.073201 3.844442 3.922178 8 O 1.453103 2.291401 1.411386 2.074625 2.083337 9 O 1.453045 1.411519 2.291372 2.074570 2.083368 10 C 4.639080 2.730787 3.101239 5.612649 4.816091 11 C 4.639608 3.101348 2.731649 5.613175 4.816583 12 C 3.656548 2.896328 2.143020 4.652824 3.677974 13 C 3.284539 3.044235 2.701462 4.361495 2.924809 14 C 3.283856 2.700860 3.043924 4.360871 2.924083 15 C 3.655138 2.141408 2.895346 4.651453 3.676700 16 H 4.964036 2.757923 3.293250 5.814023 5.346129 17 H 5.599398 4.182357 3.783412 6.605430 5.643893 18 H 4.053422 3.638328 2.537173 4.931327 4.106164 19 H 3.435234 3.845537 3.360396 4.428759 2.818810 20 H 3.434158 3.359690 3.845036 4.427754 2.817567 21 H 4.051823 2.535707 3.637451 4.929761 4.104612 22 H 4.964650 3.293534 2.758781 5.814651 5.346683 23 H 5.598632 3.782329 4.182287 6.604660 5.643118 6 7 8 9 10 6 H 0.000000 7 H 2.828745 0.000000 8 O 3.293129 2.063521 0.000000 9 O 2.063557 3.293245 2.328554 0.000000 10 C 2.700834 3.414466 4.303810 3.864073 0.000000 11 C 3.414685 2.701300 3.864561 4.304307 1.542579 12 C 3.639548 2.359795 2.798661 3.762062 2.542870 13 C 3.891685 3.340567 2.934259 3.448384 2.911477 14 C 3.340710 3.891046 3.447424 2.934115 2.510915 15 C 2.359108 3.638529 3.760596 2.797494 1.510106 16 H 2.328445 3.459510 4.630438 4.006582 1.105671 17 H 4.471074 3.682494 4.804558 5.327040 2.177726 18 H 4.425011 2.414638 2.911696 4.449422 3.518644 19 H 4.789891 3.983834 3.145193 3.964116 3.993473 20 H 3.983907 4.789132 3.962882 3.144786 3.477507 21 H 2.414036 4.424248 4.448003 2.910248 2.209849 22 H 3.459741 2.329114 4.007193 4.630984 2.189095 23 H 3.681760 4.471007 5.326505 4.803713 1.111281 11 12 13 14 15 11 C 0.000000 12 C 1.510110 0.000000 13 C 2.510948 1.388248 0.000000 14 C 2.911483 2.397455 1.407994 0.000000 15 C 2.542836 2.713426 2.397465 1.388317 0.000000 16 H 2.189079 3.314223 3.852849 3.403847 2.168982 17 H 1.111293 2.129008 2.980831 3.476611 3.271550 18 H 2.209917 1.089213 2.152128 3.387427 3.791265 19 H 3.477588 2.157492 1.086021 2.167381 3.381556 20 H 3.993462 3.381555 2.167402 1.086009 2.157539 21 H 3.518644 3.791418 3.387464 2.152116 1.089252 22 H 1.105691 2.169047 3.403839 3.852806 3.314070 23 H 2.177755 3.271415 3.476441 2.980600 2.129006 16 17 18 19 20 16 H 0.000000 17 H 2.892915 0.000000 18 H 4.182802 2.594672 0.000000 19 H 4.936593 3.812427 2.492587 0.000000 20 H 4.311316 4.496189 4.284503 2.498703 0.000000 21 H 2.499853 4.216952 4.860219 4.284512 2.492495 22 H 2.314027 1.762858 2.499818 4.311355 4.936538 23 H 1.762864 2.273851 4.216985 4.496037 3.812101 21 22 23 21 H 0.000000 22 H 4.182808 0.000000 23 H 2.594318 2.893079 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 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532668 1.0814676 0.9943270 ********************************************************************** 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 -- -1.16557 -1.08677 -1.05742 -0.96429 -0.95367 Alpha occ. eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78773 -0.76549 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01632 0.01790 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11345 0.14396 0.14881 0.16243 0.16812 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18864 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16557 -1.08677 -1.05742 -0.96429 -0.95367 1 1 C 1S 0.32741 -0.12256 0.00019 0.32583 0.30489 2 1PX -0.15188 0.02442 0.00001 0.02601 0.03260 3 1PY 0.00008 0.00005 0.24857 0.00006 0.00006 4 1PZ -0.11808 0.03798 0.00011 0.03215 0.00051 5 2 C 1S 0.29773 0.08241 0.15948 -0.34033 -0.26041 6 1PX 0.13704 -0.09793 0.12183 0.00295 -0.00095 7 1PY -0.07186 -0.01733 0.11257 0.07166 0.05836 8 1PZ 0.09566 -0.00354 0.07645 0.05890 0.00783 9 3 C 1S 0.29778 0.08215 -0.15944 -0.34009 -0.26023 10 1PX 0.13710 -0.09796 -0.12171 0.00282 -0.00103 11 1PY 0.07165 0.01752 0.11279 -0.07192 -0.05850 12 1PZ 0.09586 -0.00363 -0.07635 0.05874 0.00775 13 4 H 1S 0.09841 -0.04773 0.00007 0.15051 0.14906 14 5 H 1S 0.10654 -0.03310 0.00006 0.16312 0.12534 15 6 H 1S 0.07466 0.05569 0.06660 -0.15778 -0.09795 16 7 H 1S 0.07465 0.05558 -0.06661 -0.15753 -0.09779 17 8 O 1S 0.46989 -0.14679 -0.62332 0.04733 0.07244 18 1PX -0.06619 -0.03275 0.06255 0.16021 0.15753 19 1PY 0.21027 -0.05237 -0.08796 0.04645 0.05127 20 1PZ -0.02409 -0.00930 0.02668 0.13811 0.10537 21 9 O 1S 0.46967 -0.14632 0.62353 0.04755 0.07262 22 1PX -0.06626 -0.03282 -0.06255 0.16034 0.15764 23 1PY -0.21018 0.05234 -0.08805 -0.04676 -0.05152 24 1PZ -0.02427 -0.00929 -0.02668 0.13810 0.10534 25 10 C 1S 0.05198 0.35858 0.01621 -0.16254 0.36111 26 1PX 0.01964 0.06175 0.00806 0.01077 -0.05277 27 1PY -0.00819 -0.05605 0.01028 0.02718 -0.06899 28 1PZ 0.00952 0.05331 0.00310 0.05523 -0.03091 29 11 C 1S 0.05195 0.35848 -0.01653 -0.16182 0.36170 30 1PX 0.01962 0.06177 -0.00808 0.01096 -0.05253 31 1PY 0.00818 0.05597 0.01023 -0.02769 0.06874 32 1PZ 0.00953 0.05338 -0.00314 0.05533 -0.03070 33 12 C 1S 0.07841 0.34268 -0.04750 0.07269 -0.02250 34 1PX 0.01940 -0.03415 -0.01564 0.03920 -0.12764 35 1PY 0.02804 0.10657 0.00214 0.03768 -0.01306 36 1PZ -0.00055 0.01502 0.00395 0.14889 -0.11347 37 13 C 1S 0.07830 0.31888 -0.02268 0.34758 -0.26081 38 1PX 0.00693 -0.04179 -0.00273 0.00623 -0.03278 39 1PY 0.01521 0.05637 0.01633 0.08217 -0.06048 40 1PZ -0.03267 -0.10645 0.01281 0.00615 -0.00127 41 14 C 1S 0.07834 0.31892 0.02243 0.34692 -0.26129 42 1PX 0.00692 -0.04185 0.00280 0.00623 -0.03265 43 1PY -0.01515 -0.05615 0.01641 -0.08266 0.06017 44 1PZ -0.03272 -0.10656 -0.01273 0.00634 -0.00096 45 15 C 1S 0.07852 0.34286 0.04728 0.07130 -0.02359 46 1PX 0.01942 -0.03429 0.01572 0.03914 -0.12762 47 1PY -0.02807 -0.10653 0.00224 -0.03795 0.01331 48 1PZ -0.00061 0.01486 -0.00398 0.14885 -0.11342 49 16 H 1S 0.02107 0.13604 0.00911 -0.09998 0.16246 50 17 H 1S 0.01688 0.13858 -0.00635 -0.06343 0.16950 51 18 H 1S 0.02761 0.10988 -0.02651 0.00935 -0.00904 52 19 H 1S 0.02533 0.09111 -0.01102 0.14490 -0.11107 53 20 H 1S 0.02535 0.09112 0.01096 0.14461 -0.11127 54 21 H 1S 0.02766 0.10997 0.02647 0.00869 -0.00956 55 22 H 1S 0.02106 0.13599 -0.00923 -0.09962 0.16274 56 23 H 1S 0.01689 0.13862 0.00622 -0.06375 0.16922 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78773 -0.76549 1 1 C 1S 0.00094 0.44584 0.00005 0.00003 0.03934 2 1PX 0.00009 0.09705 0.00010 0.00006 0.02294 3 1PY -0.06681 -0.00016 0.28193 0.06848 0.00026 4 1PZ 0.00006 0.08243 0.00017 -0.00001 0.01777 5 2 C 1S 0.08244 0.24787 -0.34460 -0.06197 -0.04236 6 1PX -0.05083 -0.12911 -0.02468 -0.01355 -0.06127 7 1PY 0.05971 -0.21355 -0.23470 -0.04166 0.08054 8 1PZ 0.00348 -0.09977 0.04221 -0.01754 0.03671 9 3 C 1S -0.08399 0.24784 0.34479 0.06197 -0.04182 10 1PX 0.05065 -0.12908 0.02458 0.01352 -0.06112 11 1PY 0.05934 0.21375 -0.23451 -0.04172 -0.08095 12 1PZ -0.00314 -0.09945 -0.04257 0.01734 0.03646 13 4 H 1S 0.00045 0.23736 0.00004 0.00004 0.02864 14 5 H 1S 0.00046 0.23523 0.00002 -0.00003 0.01925 15 6 H 1S 0.07452 0.10066 -0.25986 -0.02622 0.01383 16 7 H 1S -0.07519 0.10063 0.25992 0.02631 0.01429 17 8 O 1S 0.09233 -0.36995 -0.11805 -0.03483 0.03677 18 1PX 0.05415 0.09867 -0.30249 -0.08147 0.01406 19 1PY 0.02208 0.16913 -0.06415 -0.01492 -0.03695 20 1PZ 0.02430 0.08013 -0.23244 -0.04245 0.03645 21 9 O 1S -0.09224 -0.37012 0.11779 0.03490 0.03690 22 1PX -0.05325 0.09855 0.30247 0.08157 0.01464 23 1PY 0.02186 -0.16923 -0.06467 -0.01500 0.03677 24 1PZ -0.02350 0.07984 0.23224 0.04237 0.03700 25 10 C 1S 0.24946 -0.05808 0.00975 0.35337 -0.14469 26 1PX 0.06401 0.03201 -0.00629 -0.02907 0.16668 27 1PY 0.14706 0.00945 0.00617 0.19067 0.15099 28 1PZ 0.05260 -0.01773 0.03331 -0.03583 0.11420 29 11 C 1S -0.24930 -0.05795 -0.00947 -0.35333 -0.14474 30 1PX -0.06390 0.03200 0.00605 0.02923 0.16653 31 1PY 0.14722 -0.00955 0.00648 0.19063 -0.15131 32 1PZ -0.05234 -0.01770 -0.03340 0.03604 0.11397 33 12 C 1S -0.45035 -0.01725 -0.08715 0.05567 0.36691 34 1PX 0.02335 0.03104 0.02957 0.18350 0.01678 35 1PY 0.01791 0.00422 -0.00662 0.00313 -0.13522 36 1PZ -0.01936 -0.02962 -0.10409 0.23218 -0.02738 37 13 C 1S -0.22637 -0.04006 -0.13057 0.27356 -0.19915 38 1PX 0.03170 0.01982 0.01671 0.02362 -0.07314 39 1PY 0.16121 -0.00343 0.08852 -0.18269 -0.22206 40 1PZ 0.09498 -0.00558 0.01051 -0.01489 -0.21619 41 14 C 1S 0.22661 -0.04022 0.13094 -0.27352 -0.19907 42 1PX -0.03152 0.01987 -0.01654 -0.02385 -0.07289 43 1PY 0.16131 0.00330 0.08817 -0.18273 0.22246 44 1PZ -0.09474 -0.00553 -0.01012 0.01474 -0.21590 45 15 C 1S 0.45043 -0.01748 0.08653 -0.05581 0.36695 46 1PX -0.02351 0.03110 -0.02974 -0.18352 0.01679 47 1PY 0.01793 -0.00428 -0.00703 0.00360 0.13522 48 1PZ 0.01953 -0.02973 0.10423 -0.23213 -0.02709 49 16 H 1S 0.11795 -0.01048 -0.01829 0.21519 -0.09226 50 17 H 1S -0.11719 -0.04282 -0.01509 -0.19982 -0.09841 51 18 H 1S -0.21564 -0.00742 -0.02334 0.02644 0.25167 52 19 H 1S -0.10198 -0.01387 -0.07701 0.17627 -0.13891 53 20 H 1S 0.10210 -0.01395 0.07721 -0.17624 -0.13885 54 21 H 1S 0.21565 -0.00756 0.02288 -0.02653 0.25164 55 22 H 1S -0.11793 -0.01043 0.01841 -0.21515 -0.09225 56 23 H 1S 0.11731 -0.04290 0.01528 0.19984 -0.09834 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 1 1 C 1S 0.09628 0.00944 0.03679 -0.00002 0.12413 2 1PX 0.26671 -0.28875 -0.05824 0.00013 0.19099 3 1PY -0.00009 -0.00004 -0.00010 0.16699 -0.00048 4 1PZ 0.09175 0.34008 0.35265 -0.00036 0.27758 5 2 C 1S 0.06104 -0.01203 0.03061 0.04209 0.04319 6 1PX -0.09795 -0.01036 -0.16220 -0.12386 0.17900 7 1PY 0.25581 0.00575 0.10655 0.03081 0.14731 8 1PZ -0.21759 0.18949 0.04916 -0.05826 0.02795 9 3 C 1S 0.06105 -0.01202 0.03049 -0.04221 0.04345 10 1PX -0.09800 -0.01032 -0.16215 0.12396 0.17860 11 1PY -0.25549 -0.00604 -0.10659 0.03080 -0.14751 12 1PZ -0.21794 0.18946 0.04901 0.05856 0.02748 13 4 H 1S 0.19922 -0.24047 -0.08253 0.00014 0.13925 14 5 H 1S 0.09478 0.25500 0.25125 -0.00035 0.23579 15 6 H 1S 0.25945 -0.07176 0.07371 0.09662 0.02665 16 7 H 1S 0.25945 -0.07170 0.07370 -0.09691 0.02702 17 8 O 1S 0.14885 -0.06994 0.10821 0.02475 -0.07309 18 1PX 0.08772 -0.24897 -0.10159 -0.14135 -0.24212 19 1PY -0.26462 0.04489 -0.20138 -0.04012 -0.08562 20 1PZ -0.05542 0.19882 0.18910 -0.12633 -0.14513 21 9 O 1S 0.14883 -0.06998 0.10817 -0.02502 -0.07294 22 1PX 0.08783 -0.24881 -0.10132 0.14155 -0.24260 23 1PY 0.26460 -0.04506 0.20107 -0.04081 0.08612 24 1PZ -0.05504 0.19897 0.18944 0.12597 -0.14519 25 10 C 1S -0.00601 0.01753 -0.00537 -0.17286 0.00359 26 1PX -0.00563 -0.06955 0.17220 0.17823 -0.25752 27 1PY 0.06735 0.07318 -0.13855 -0.06660 -0.01845 28 1PZ -0.14640 -0.15184 -0.00254 0.06936 0.26313 29 11 C 1S -0.00583 0.01751 -0.00509 0.17285 0.00370 30 1PX -0.00579 -0.06963 0.17207 -0.17843 -0.25754 31 1PY -0.06722 -0.07289 0.13824 -0.06645 0.01839 32 1PZ -0.14649 -0.15192 -0.00239 -0.06956 0.26302 33 12 C 1S -0.01966 0.00392 -0.05547 -0.21924 -0.01737 34 1PX 0.04713 0.08948 0.03975 -0.04684 -0.05515 35 1PY -0.14460 -0.18805 0.24674 0.16928 0.00443 36 1PZ -0.05194 -0.04201 -0.07077 0.13981 0.12706 37 13 C 1S 0.05638 -0.00345 -0.03798 0.21860 -0.01535 38 1PX 0.08940 0.15538 -0.01916 0.04431 -0.08015 39 1PY -0.03126 -0.11703 0.17269 -0.12298 -0.05488 40 1PZ 0.16893 0.13704 -0.17089 0.14094 -0.04030 41 14 C 1S 0.05636 -0.00358 -0.03839 -0.21857 -0.01565 42 1PX 0.08941 0.15553 -0.01937 -0.04440 -0.08012 43 1PY 0.03094 0.11659 -0.17270 -0.12260 0.05487 44 1PZ 0.16899 0.13716 -0.17130 -0.14087 -0.04035 45 15 C 1S -0.01959 0.00391 -0.05513 0.21930 -0.01718 46 1PX 0.04734 0.08974 0.03967 0.04698 -0.05512 47 1PY 0.14474 0.18799 -0.24645 0.16964 -0.00408 48 1PZ -0.05180 -0.04186 -0.07144 -0.13955 0.12696 49 16 H 1S 0.11123 0.11454 -0.02564 -0.13288 -0.18418 50 17 H 1S -0.01653 0.03091 -0.13458 0.18366 0.21546 51 18 H 1S 0.09538 0.13326 -0.17561 -0.23887 -0.02374 52 19 H 1S 0.14205 0.14873 -0.16074 0.23342 -0.03029 53 20 H 1S 0.14204 0.14863 -0.16111 -0.23324 -0.03055 54 21 H 1S 0.09550 0.13324 -0.17528 0.23899 -0.02327 55 22 H 1S 0.11131 0.11452 -0.02546 0.13295 -0.18405 56 23 H 1S -0.01669 0.03090 -0.13489 -0.18356 0.21542 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55266 -0.52881 -0.50294 -0.49928 1 1 C 1S 0.00016 0.09144 -0.02492 0.00025 -0.05317 2 1PX 0.00050 0.28143 0.06758 -0.00165 0.29773 3 1PY 0.32445 -0.00033 0.00017 -0.07702 -0.00058 4 1PZ 0.00043 -0.06253 -0.04602 -0.00042 0.05260 5 2 C 1S 0.18089 -0.06156 0.02398 -0.06275 0.04871 6 1PX -0.19466 0.18875 -0.07544 0.00148 -0.04473 7 1PY 0.11187 0.14483 -0.07093 -0.01247 -0.28176 8 1PZ -0.22498 0.20829 0.01159 0.01302 0.16297 9 3 C 1S -0.18091 -0.06132 0.02380 0.06220 0.04935 10 1PX 0.19528 0.18849 -0.07536 -0.00103 -0.04464 11 1PY 0.11112 -0.14532 0.07098 -0.01537 0.28139 12 1PZ 0.22549 0.20765 0.01170 -0.01473 0.16333 13 4 H 1S 0.00033 0.25966 0.04670 -0.00101 0.18404 14 5 H 1S 0.00020 -0.02234 -0.05658 0.00003 -0.01618 15 6 H 1S 0.30384 -0.09545 -0.01359 -0.03257 -0.18999 16 7 H 1S -0.30398 -0.09495 -0.01371 0.03450 -0.18964 17 8 O 1S 0.07551 -0.13723 0.04713 -0.04471 0.09128 18 1PX -0.26942 -0.22069 0.06200 0.01523 -0.01154 19 1PY -0.11718 0.07420 -0.07439 0.12785 -0.21879 20 1PZ -0.16648 -0.25067 0.05337 -0.01563 0.01360 21 9 O 1S -0.07583 -0.13702 0.04696 0.04370 0.09188 22 1PX 0.26867 -0.22132 0.06211 -0.01499 -0.01131 23 1PY -0.11736 -0.07349 0.07398 0.12537 0.22041 24 1PZ 0.16567 -0.25081 0.05360 0.01567 0.01373 25 10 C 1S 0.03412 0.01712 -0.01050 -0.03510 0.05834 26 1PX -0.03127 0.17947 -0.21817 -0.07779 0.14334 27 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1PY -0.06468 -0.03487 -0.03140 0.41155 -0.01361 48 1PZ -0.00117 -0.04458 0.29781 -0.09810 -0.10382 49 16 H 1S 0.09824 0.15926 0.06645 0.13878 -0.12598 50 17 H 1S -0.01162 -0.17579 0.02268 0.02205 -0.06992 51 18 H 1S 0.09691 -0.00475 -0.02645 -0.28406 -0.00676 52 19 H 1S -0.14113 -0.04142 -0.02456 -0.18113 0.18402 53 20 H 1S 0.14102 -0.04158 -0.02449 0.17992 0.18554 54 21 H 1S -0.09703 -0.00479 -0.02659 0.28395 -0.00436 55 22 H 1S -0.09837 0.15936 0.06639 -0.13776 -0.12719 56 23 H 1S 0.01168 -0.17568 0.02262 -0.02198 -0.07013 21 22 23 24 25 O O O O O Eigenvalues -- -0.49384 -0.48620 -0.46380 -0.46172 -0.44394 1 1 C 1S -0.04628 0.00005 0.00012 -0.01976 -0.00005 2 1PX 0.23976 -0.00044 0.00041 -0.06616 -0.00002 3 1PY -0.00039 -0.22135 -0.07314 -0.00052 0.00656 4 1PZ 0.04790 0.00007 -0.00229 0.31682 0.00008 5 2 C 1S 0.04699 -0.07299 -0.02451 -0.01957 0.03883 6 1PX -0.05779 -0.09345 -0.13250 0.21925 -0.11230 7 1PY -0.25278 0.03092 0.00982 -0.20275 0.05449 8 1PZ 0.13445 -0.18910 0.13013 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0.18276 0.11988 0.00132 0.00089 0.27484 36 1PZ 0.23145 0.02735 -0.04090 0.06895 0.05578 37 13 C 1S -0.14058 -0.05432 -0.02027 -0.25206 -0.15070 38 1PX 0.15569 0.01411 -0.01499 0.00727 -0.04151 39 1PY 0.09674 0.02531 -0.07262 -0.08692 0.08171 40 1PZ 0.34768 0.05041 -0.00716 0.10954 -0.09616 41 14 C 1S -0.14090 -0.05461 0.01923 0.25191 -0.14969 42 1PX 0.15551 0.01372 0.01515 -0.00735 -0.04169 43 1PY -0.09687 -0.02376 -0.07311 -0.08685 -0.08094 44 1PZ 0.34762 0.05019 0.00796 -0.10962 -0.09664 45 15 C 1S 0.31198 0.02397 0.00997 -0.18431 -0.16823 46 1PX 0.00156 -0.01497 -0.00148 -0.07844 -0.06450 47 1PY -0.18296 -0.11992 -0.00109 0.00073 -0.27520 48 1PZ 0.23126 0.02623 0.04142 -0.06885 0.05460 49 16 H 1S -0.11431 0.00237 -0.14021 -0.35360 0.13591 50 17 H 1S 0.15558 0.14896 -0.04990 -0.21471 0.20257 51 18 H 1S -0.04443 0.08734 -0.00892 -0.14736 0.38104 52 19 H 1S -0.18095 0.01242 -0.00922 0.08151 0.23802 53 20 H 1S -0.18095 0.01212 0.00952 -0.08139 0.23724 54 21 H 1S -0.04465 0.08724 0.01070 0.14775 0.38216 55 22 H 1S -0.11423 0.00004 0.14042 0.35371 0.13512 56 23 H 1S 0.15558 0.14824 0.05274 0.21476 0.20091 51 52 53 54 55 V V V V V Eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 1 1 C 1S -0.00002 -0.00030 0.00000 0.00002 0.01391 2 1PX 0.00000 0.00086 0.00000 0.00000 -0.00217 3 1PY 0.00870 -0.00001 -0.00804 0.00700 -0.00002 4 1PZ 0.00008 -0.00204 -0.00001 0.00001 0.01399 5 2 C 1S -0.02067 -0.01845 0.02274 -0.00309 -0.01989 6 1PX 0.02969 -0.00659 -0.00791 0.01241 -0.00024 7 1PY -0.04280 -0.01631 0.03882 -0.02337 -0.01859 8 1PZ 0.03056 0.00902 -0.02845 0.00087 0.00405 9 3 C 1S 0.02110 -0.01842 -0.02276 0.00301 -0.01989 10 1PX -0.02978 -0.00652 0.00794 -0.01243 -0.00019 11 1PY -0.04318 0.01640 0.03880 -0.02329 0.01870 12 1PZ -0.03086 0.00904 0.02852 -0.00089 0.00414 13 4 H 1S 0.00003 -0.00031 0.00000 -0.00001 -0.00188 14 5 H 1S -0.00007 0.00439 0.00001 -0.00003 -0.02794 15 6 H 1S 0.07005 0.03496 -0.07035 0.02597 0.03603 16 7 H 1S -0.07079 0.03500 0.07037 -0.02584 0.03615 17 8 O 1S 0.00404 0.00142 -0.00122 0.00010 0.00158 18 1PX 0.00113 -0.00412 -0.00378 0.00608 -0.00542 19 1PY 0.00846 0.00187 -0.00331 0.00526 -0.00100 20 1PZ 0.00071 -0.00573 -0.00626 -0.00135 -0.00657 21 9 O 1S -0.00405 0.00142 0.00122 -0.00009 0.00158 22 1PX -0.00101 -0.00411 0.00378 -0.00610 -0.00542 23 1PY 0.00839 -0.00189 -0.00331 0.00527 0.00099 24 1PZ -0.00063 -0.00574 0.00625 0.00134 -0.00657 25 10 C 1S -0.14449 0.29020 -0.35717 0.11061 0.16011 26 1PX 0.17296 -0.11040 0.17327 -0.06857 -0.01484 27 1PY -0.01900 0.18713 -0.07783 -0.07499 0.09243 28 1PZ -0.20569 -0.07607 0.12891 -0.01685 -0.03455 29 11 C 1S 0.14383 0.28998 0.35736 -0.10990 0.16097 30 1PX -0.17254 -0.11042 -0.17346 0.06841 -0.01499 31 1PY -0.01884 -0.18675 -0.07760 -0.07553 -0.09196 32 1PZ 0.20567 -0.07640 -0.12911 0.01653 -0.03429 33 12 C 1S -0.28369 -0.16800 0.06253 -0.20126 0.11959 34 1PX -0.03057 0.03769 0.07979 -0.03079 0.11810 35 1PY 0.01587 0.23326 0.07725 0.28199 -0.07834 36 1PZ -0.17176 0.07499 0.13998 0.02108 0.18132 37 13 C 1S 0.30048 0.02698 -0.21116 -0.27942 -0.31005 38 1PX -0.02932 0.02407 -0.00490 -0.08607 -0.08642 39 1PY -0.04551 -0.04480 -0.02848 -0.18282 0.25149 40 1PZ -0.12427 0.06978 0.07202 -0.17029 -0.10077 41 14 C 1S -0.30108 0.02659 0.21114 0.27843 -0.31093 42 1PX 0.02901 0.02401 0.00496 0.08561 -0.08591 43 1PY -0.04600 0.04509 -0.02838 -0.18388 -0.24947 44 1PZ 0.12365 0.06979 -0.07191 0.16979 -0.09967 45 15 C 1S 0.28264 -0.16824 -0.06258 0.20136 0.11934 46 1PX 0.03016 0.03758 -0.07967 0.03135 0.11776 47 1PY 0.01431 -0.23386 0.07726 0.28185 0.07576 48 1PZ 0.17206 0.07466 -0.13977 -0.01995 0.18183 49 16 H 1S -0.08126 -0.27172 0.32651 -0.05147 -0.13114 50 17 H 1S -0.31008 -0.27263 -0.32963 0.08889 -0.11007 51 18 H 1S 0.21991 0.32290 0.02750 0.35945 -0.14150 52 19 H 1S -0.16340 -0.10114 0.09623 0.25933 0.41160 53 20 H 1S 0.16453 -0.10097 -0.09637 -0.25808 0.41030 54 21 H 1S -0.21792 0.32340 -0.02723 -0.35933 -0.13951 55 22 H 1S 0.08173 -0.27161 -0.32670 0.05080 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0.000000 0.857818 Mulliken charges: 1 1 C 0.213441 2 C 0.006153 3 C 0.006055 4 H 0.128086 5 H 0.126336 6 H 0.174675 7 H 0.174707 8 O -0.425774 9 O -0.425929 10 C -0.264588 11 C -0.264494 12 C -0.096834 13 C -0.174307 14 C -0.174607 15 C -0.096536 16 H 0.129260 17 H 0.142173 18 H 0.132069 19 H 0.143300 20 H 0.143321 21 H 0.132056 22 H 0.129255 23 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467864 2 C 0.180828 3 C 0.180762 8 O -0.425774 9 O -0.425929 10 C 0.006853 11 C 0.006933 12 C 0.035235 13 C -0.031007 14 C -0.031287 15 C 0.035521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1527 Y= 0.0007 Z= -0.8209 Tot= 1.4151 N-N= 3.821428126710D+02 E-N=-6.880780187341D+02 KE=-3.752899296011D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165569 -1.023695 2 O -1.086768 -1.118407 3 O -1.057421 -0.868344 4 O -0.964287 -0.969603 5 O -0.953671 -0.967500 6 O -0.944932 -0.984045 7 O -0.867825 -0.803184 8 O -0.801068 -0.736039 9 O -0.787727 -0.817624 10 O -0.765494 -0.794921 11 O -0.658271 -0.633344 12 O -0.634229 -0.606761 13 O -0.621563 -0.602788 14 O -0.602465 -0.640958 15 O -0.583662 -0.555540 16 O -0.567814 -0.543468 17 O -0.552656 -0.507369 18 O -0.528806 -0.499507 19 O -0.502939 -0.527585 20 O -0.499278 -0.493917 21 O -0.493844 -0.487859 22 O -0.486201 -0.342726 23 O -0.463803 -0.415829 24 O -0.461721 -0.470802 25 O -0.443941 -0.403943 26 O -0.429387 -0.448096 27 O -0.423914 -0.445398 28 O -0.388795 -0.382083 29 O -0.308447 -0.370864 30 O -0.298960 -0.302298 31 V 0.016323 -0.300398 32 V 0.017897 -0.285202 33 V 0.061144 -0.190740 34 V 0.083462 -0.151131 35 V 0.089343 -0.257398 36 V 0.113451 -0.133738 37 V 0.143962 -0.214551 38 V 0.148814 -0.227476 39 V 0.162432 -0.159591 40 V 0.168121 -0.154365 41 V 0.173742 -0.219022 42 V 0.184885 -0.270748 43 V 0.185581 -0.196654 44 V 0.188637 -0.267270 45 V 0.192291 -0.245692 46 V 0.199777 -0.225974 47 V 0.207501 -0.259812 48 V 0.208361 -0.240227 49 V 0.212168 -0.257031 50 V 0.217984 -0.270278 51 V 0.219146 -0.261667 52 V 0.227084 -0.263243 53 V 0.230035 -0.261813 54 V 0.236029 -0.243483 55 V 0.239539 -0.246713 56 V 0.241076 -0.215538 Total kinetic energy from orbitals=-3.752899296011D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C9H12O2|AP3714|29-Nov-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid =ultrafine pop=full||Title Card Required||0,1|C,2.4066492773,-0.003870 2424,0.3157884011|C,0.6201518259,0.7012954599,-0.9581618401|C,0.618632 8754,-0.6979591326,-0.9620126519|H,3.4506223678,-0.0043931904,-0.02165 92996|H,2.2454538503,-0.0064649642,1.4017458259|H,0.2904168529,1.41824 56591,-1.6855659916|H,0.2867213026,-1.410487978,-1.6926955019|O,1.7476 515939,-1.1658667638,-0.2560457907|O,1.7507473103,1.1626776607,-0.2501 605756|C,-2.081039084,0.7755222426,-0.5641360199|C,-2.0835856875,-0.76 70495505,-0.5681262349|C,-0.9904142638,-1.3565280778,0.2908989171|C,-0 .5936736964,-0.707409556,1.4521373584|C,-0.5913463342,0.700577491,1.45 57382864|C,-0.9857025478,1.356885175,0.2976500856|H,-2.0224180052,1.16 38207179,-1.5977207106|H,-3.0560726347,-1.1320785597,-0.1731633907|H,- 0.8380198359,-2.4298324611,0.1851684131|H,-0.1289504874,-1.2555961342, 2.2663648136|H,-0.124907929,1.2430955158,2.2727599443|H,-0.8303031315, 2.4303642435,0.1978278577|H,-2.026091835,-1.1501959989,-1.6037158654|H ,-3.0522017842,1.1417614441,-0.1670750303||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0061538|RMSD=9.521e-009|RMSF=2.081e-005|Dipole=-0.454981 2,0.0013686,-0.3208953|PG=C01 [X(C9H12O2)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:39:03 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4066492773,-0.0038702424,0.3157884011 C,0,0.6201518259,0.7012954599,-0.9581618401 C,0,0.6186328754,-0.6979591326,-0.9620126519 H,0,3.4506223678,-0.0043931904,-0.0216592996 H,0,2.2454538503,-0.0064649642,1.4017458259 H,0,0.2904168529,1.4182456591,-1.6855659916 H,0,0.2867213026,-1.410487978,-1.6926955019 O,0,1.7476515939,-1.1658667638,-0.2560457907 O,0,1.7507473103,1.1626776607,-0.2501605756 C,0,-2.081039084,0.7755222426,-0.5641360199 C,0,-2.0835856875,-0.7670495505,-0.5681262349 C,0,-0.9904142638,-1.3565280778,0.2908989171 C,0,-0.5936736964,-0.707409556,1.4521373584 C,0,-0.5913463342,0.700577491,1.4557382864 C,0,-0.9857025478,1.356885175,0.2976500856 H,0,-2.0224180052,1.1638207179,-1.5977207106 H,0,-3.0560726347,-1.1320785597,-0.1731633907 H,0,-0.8380198359,-2.4298324611,0.1851684131 H,0,-0.1289504874,-1.2555961342,2.2663648136 H,0,-0.124907929,1.2430955158,2.2727599443 H,0,-0.8303031315,2.4303642435,0.1978278577 H,0,-2.026091835,-1.1501959989,-1.6037158654 H,0,-3.0522017842,1.1417614441,-0.1670750303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.143 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.3591 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.3284 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.3598 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.5426 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(10,23) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(11,22) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.3882 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.408 calculate D2E/DX2 analytically ! ! R25 R(13,19) 1.086 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.3883 calculate D2E/DX2 analytically ! ! R27 R(14,20) 1.086 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.3556 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.0659 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.0656 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.7103 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.7167 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4995 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 131.7451 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2152 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8754 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 111.573 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 101.9135 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 131.7695 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 109.2249 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.8492 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 111.5828 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 101.9056 calculate D2E/DX2 analytically ! ! A17 A(2,6,16) 101.9237 calculate D2E/DX2 analytically ! ! A18 A(15,6,16) 55.1197 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1282 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1278 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 112.8086 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.4173 calculate D2E/DX2 analytically ! ! A23 A(11,10,23) 109.2108 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 111.0889 calculate D2E/DX2 analytically ! ! A25 A(15,10,23) 107.644 calculate D2E/DX2 analytically ! ! A26 A(16,10,23) 105.3432 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 112.8106 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.2079 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 110.4174 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 107.6432 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 111.0926 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.3405 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 95.2207 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 97.5145 calculate D2E/DX2 analytically ! ! A35 A(3,12,18) 98.1067 calculate D2E/DX2 analytically ! ! A36 A(7,12,11) 85.5576 calculate D2E/DX2 analytically ! ! A37 A(7,12,13) 123.997 calculate D2E/DX2 analytically ! ! A38 A(7,12,18) 79.639 calculate D2E/DX2 analytically ! ! A39 A(11,12,13) 120.0124 calculate D2E/DX2 analytically ! ! A40 A(11,12,18) 115.5131 calculate D2E/DX2 analytically ! ! A41 A(13,12,18) 120.13 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.0467 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.8911 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 120.1416 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 118.0428 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 120.1446 calculate D2E/DX2 analytically ! ! A47 A(15,14,20) 120.8906 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 95.2443 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 97.5534 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 98.1049 calculate D2E/DX2 analytically ! ! A51 A(6,15,10) 85.5622 calculate D2E/DX2 analytically ! ! A52 A(6,15,14) 124.0486 calculate D2E/DX2 analytically ! ! A53 A(6,15,21) 79.6392 calculate D2E/DX2 analytically ! ! A54 A(10,15,14) 120.0054 calculate D2E/DX2 analytically ! ! A55 A(10,15,21) 115.5049 calculate D2E/DX2 analytically ! ! A56 A(14,15,21) 120.1199 calculate D2E/DX2 analytically ! ! A57 A(6,16,10) 97.2561 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -124.6183 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 108.2613 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7175 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 124.6375 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -108.2381 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7365 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -0.0601 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 146.4301 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,12) -103.5817 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -146.4582 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.032 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 110.0202 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,7) 103.5363 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.9735 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0147 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,16) 70.1565 calculate D2E/DX2 analytically ! ! D17 D(9,2,6,16) -144.0345 calculate D2E/DX2 analytically ! ! D18 D(3,2,9,1) -5.5425 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,1) -159.182 calculate D2E/DX2 analytically ! ! D20 D(15,2,9,1) 108.3954 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,10) -64.0047 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,14) 57.2438 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,21) 179.2624 calculate D2E/DX2 analytically ! ! D24 D(9,2,15,10) -178.932 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,14) -57.6835 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,21) 64.3351 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,1) 5.4915 calculate D2E/DX2 analytically ! ! D28 D(7,3,8,1) 159.2086 calculate D2E/DX2 analytically ! ! D29 D(12,3,8,1) -108.4169 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,11) 63.9763 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,13) -57.2671 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,18) -179.2869 calculate D2E/DX2 analytically ! ! D33 D(8,3,12,11) 178.9009 calculate D2E/DX2 analytically ! ! D34 D(8,3,12,13) 57.6575 calculate D2E/DX2 analytically ! ! D35 D(8,3,12,18) -64.3623 calculate D2E/DX2 analytically ! ! D36 D(16,6,15,10) 16.2384 calculate D2E/DX2 analytically ! ! D37 D(16,6,15,14) 139.8062 calculate D2E/DX2 analytically ! ! D38 D(16,6,15,21) -100.7128 calculate D2E/DX2 analytically ! ! D39 D(2,6,16,10) 25.2326 calculate D2E/DX2 analytically ! ! D40 D(15,6,16,10) -22.5723 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,12) 0.0146 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,17) 119.6654 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,22) -124.9548 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) 124.9774 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,17) -115.3718 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,22) 0.008 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,12) -119.6379 calculate D2E/DX2 analytically ! ! D48 D(23,10,11,17) 0.0129 calculate D2E/DX2 analytically ! ! D49 D(23,10,11,22) 115.3927 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,2) 68.1352 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,6) 93.4137 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,14) -33.7198 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,21) 169.7105 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,2) -56.4612 calculate D2E/DX2 analytically ! ! D55 D(16,10,15,6) -31.1828 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,14) -158.3162 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,21) 45.1141 calculate D2E/DX2 analytically ! ! D58 D(23,10,15,2) -171.3117 calculate D2E/DX2 analytically ! ! D59 D(23,10,15,6) -146.0333 calculate D2E/DX2 analytically ! ! D60 D(23,10,15,14) 86.8332 calculate D2E/DX2 analytically ! ! D61 D(23,10,15,21) -69.7364 calculate D2E/DX2 analytically ! ! D62 D(11,10,16,6) -94.1172 calculate D2E/DX2 analytically ! ! D63 D(15,10,16,6) 31.8191 calculate D2E/DX2 analytically ! ! D64 D(23,10,16,6) 148.094 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,3) -68.1053 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,7) -93.3795 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,13) 33.6911 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,18) -169.6723 calculate D2E/DX2 analytically ! ! D69 D(17,11,12,3) 171.3446 calculate D2E/DX2 analytically ! ! D70 D(17,11,12,7) 146.0704 calculate D2E/DX2 analytically ! ! D71 D(17,11,12,13) -86.8589 calculate D2E/DX2 analytically ! ! D72 D(17,11,12,18) 69.7776 calculate D2E/DX2 analytically ! ! D73 D(22,11,12,3) 56.4957 calculate D2E/DX2 analytically ! ! D74 D(22,11,12,7) 31.2215 calculate D2E/DX2 analytically ! ! D75 D(22,11,12,13) 158.2921 calculate D2E/DX2 analytically ! ! D76 D(22,11,12,18) -45.0713 calculate D2E/DX2 analytically ! ! D77 D(3,12,13,14) 65.0897 calculate D2E/DX2 analytically ! ! D78 D(3,12,13,19) -103.9442 calculate D2E/DX2 analytically ! ! D79 D(7,12,13,14) 70.9532 calculate D2E/DX2 analytically ! ! D80 D(7,12,13,19) -98.0807 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,14) -35.4076 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,19) 155.5586 calculate D2E/DX2 analytically ! ! D83 D(18,12,13,14) 169.0363 calculate D2E/DX2 analytically ! ! D84 D(18,12,13,19) 0.0024 calculate D2E/DX2 analytically ! ! D85 D(12,13,14,15) -0.0129 calculate D2E/DX2 analytically ! ! D86 D(12,13,14,20) -169.1239 calculate D2E/DX2 analytically ! ! D87 D(19,13,14,15) 169.1063 calculate D2E/DX2 analytically ! ! D88 D(19,13,14,20) -0.0048 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,2) -65.1126 calculate D2E/DX2 analytically ! ! D90 D(13,14,15,6) -70.968 calculate D2E/DX2 analytically ! ! D91 D(13,14,15,10) 35.4347 calculate D2E/DX2 analytically ! ! D92 D(13,14,15,21) -169.0787 calculate D2E/DX2 analytically ! ! D93 D(20,14,15,2) 103.9135 calculate D2E/DX2 analytically ! ! D94 D(20,14,15,6) 98.0581 calculate D2E/DX2 analytically ! ! D95 D(20,14,15,10) -155.5392 calculate D2E/DX2 analytically ! ! D96 D(20,14,15,21) -0.0526 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406649 -0.003870 0.315788 2 6 0 0.620152 0.701295 -0.958162 3 6 0 0.618633 -0.697959 -0.962013 4 1 0 3.450622 -0.004393 -0.021659 5 1 0 2.245454 -0.006465 1.401746 6 1 0 0.290417 1.418246 -1.685566 7 1 0 0.286721 -1.410488 -1.692696 8 8 0 1.747652 -1.165867 -0.256046 9 8 0 1.750747 1.162678 -0.250161 10 6 0 -2.081039 0.775522 -0.564136 11 6 0 -2.083586 -0.767050 -0.568126 12 6 0 -0.990414 -1.356528 0.290899 13 6 0 -0.593674 -0.707410 1.452137 14 6 0 -0.591346 0.700577 1.455738 15 6 0 -0.985703 1.356885 0.297650 16 1 0 -2.022418 1.163821 -1.597721 17 1 0 -3.056073 -1.132079 -0.173163 18 1 0 -0.838020 -2.429832 0.185168 19 1 0 -0.128950 -1.255596 2.266365 20 1 0 -0.124908 1.243096 2.272760 21 1 0 -0.830303 2.430364 0.197828 22 1 0 -2.026092 -1.150196 -1.603716 23 1 0 -3.052202 1.141761 -0.167075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304677 1.399261 0.000000 4 H 1.097156 3.063755 3.063570 0.000000 5 H 1.097859 2.951558 2.951621 1.865078 0.000000 6 H 3.241338 1.073247 2.260438 3.844397 3.922176 7 H 3.241400 2.260607 1.073201 3.844442 3.922178 8 O 1.453103 2.291401 1.411386 2.074625 2.083337 9 O 1.453045 1.411519 2.291372 2.074570 2.083368 10 C 4.639080 2.730787 3.101239 5.612649 4.816091 11 C 4.639608 3.101348 2.731649 5.613175 4.816583 12 C 3.656548 2.896328 2.143020 4.652824 3.677974 13 C 3.284539 3.044235 2.701462 4.361495 2.924809 14 C 3.283856 2.700860 3.043924 4.360871 2.924083 15 C 3.655138 2.141408 2.895346 4.651453 3.676700 16 H 4.964036 2.757923 3.293250 5.814023 5.346129 17 H 5.599398 4.182357 3.783412 6.605430 5.643893 18 H 4.053422 3.638328 2.537173 4.931327 4.106164 19 H 3.435234 3.845537 3.360396 4.428759 2.818810 20 H 3.434158 3.359690 3.845036 4.427754 2.817567 21 H 4.051823 2.535707 3.637451 4.929761 4.104612 22 H 4.964650 3.293534 2.758781 5.814651 5.346683 23 H 5.598632 3.782329 4.182287 6.604660 5.643118 6 7 8 9 10 6 H 0.000000 7 H 2.828745 0.000000 8 O 3.293129 2.063521 0.000000 9 O 2.063557 3.293245 2.328554 0.000000 10 C 2.700834 3.414466 4.303810 3.864073 0.000000 11 C 3.414685 2.701300 3.864561 4.304307 1.542579 12 C 3.639548 2.359795 2.798661 3.762062 2.542870 13 C 3.891685 3.340567 2.934259 3.448384 2.911477 14 C 3.340710 3.891046 3.447424 2.934115 2.510915 15 C 2.359108 3.638529 3.760596 2.797494 1.510106 16 H 2.328445 3.459510 4.630438 4.006582 1.105671 17 H 4.471074 3.682494 4.804558 5.327040 2.177726 18 H 4.425011 2.414638 2.911696 4.449422 3.518644 19 H 4.789891 3.983834 3.145193 3.964116 3.993473 20 H 3.983907 4.789132 3.962882 3.144786 3.477507 21 H 2.414036 4.424248 4.448003 2.910248 2.209849 22 H 3.459741 2.329114 4.007193 4.630984 2.189095 23 H 3.681760 4.471007 5.326505 4.803713 1.111281 11 12 13 14 15 11 C 0.000000 12 C 1.510110 0.000000 13 C 2.510948 1.388248 0.000000 14 C 2.911483 2.397455 1.407994 0.000000 15 C 2.542836 2.713426 2.397465 1.388317 0.000000 16 H 2.189079 3.314223 3.852849 3.403847 2.168982 17 H 1.111293 2.129008 2.980831 3.476611 3.271550 18 H 2.209917 1.089213 2.152128 3.387427 3.791265 19 H 3.477588 2.157492 1.086021 2.167381 3.381556 20 H 3.993462 3.381555 2.167402 1.086009 2.157539 21 H 3.518644 3.791418 3.387464 2.152116 1.089252 22 H 1.105691 2.169047 3.403839 3.852806 3.314070 23 H 2.177755 3.271415 3.476441 2.980600 2.129006 16 17 18 19 20 16 H 0.000000 17 H 2.892915 0.000000 18 H 4.182802 2.594672 0.000000 19 H 4.936593 3.812427 2.492587 0.000000 20 H 4.311316 4.496189 4.284503 2.498703 0.000000 21 H 2.499853 4.216952 4.860219 4.284512 2.492495 22 H 2.314027 1.762858 2.499818 4.311355 4.936538 23 H 1.762864 2.273851 4.216985 4.496037 3.812101 21 22 23 21 H 0.000000 22 H 4.182808 0.000000 23 H 2.594318 2.893079 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 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532668 1.0814676 0.9943270 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542841140977 -0.001068266638 0.619981170972 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 1.176440001643 1.323226395965 -1.805364490520 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 1.176427408565 -1.320992242716 -1.807549352253 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 H4 Shell 4 S 6 bf 13 - 13 6.518551216824 -0.001159784983 -0.008702148484 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 H5 Shell 5 S 6 bf 14 - 14 4.228877993350 -0.002347614665 2.670739411443 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 H6 Shell 6 S 6 bf 15 - 15 0.558158021313 2.674744354257 -3.185397723962 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 H7 Shell 7 S 6 bf 16 - 16 0.556946154887 -2.670807977329 -3.188581714875 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 O8 Shell 8 SP 6 bf 17 - 20 3.304802182775 -2.200340366721 -0.462051414556 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 O9 Shell 9 SP 6 bf 21 - 24 3.305900964896 2.199987890248 -0.459399022555 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 C10 Shell 10 SP 6 bf 25 - 28 -3.931559812255 1.459430677831 -1.084306201283 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 C11 Shell 11 SP 6 bf 29 - 32 -3.933223859360 -1.455620159636 -1.086240458428 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 C12 Shell 12 SP 6 bf 33 - 36 -1.873663240588 -2.564219370905 0.548627017086 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 C13 Shell 13 SP 6 bf 37 - 40 -1.135255911251 -1.332532664236 2.744071223539 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 C14 Shell 14 SP 6 bf 41 - 44 -1.133731133048 1.328188617558 2.745758981405 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 C15 Shell 15 SP 6 bf 45 - 48 -1.870295069648 2.563410238500 0.551525546145 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 H16 Shell 16 S 6 bf 49 - 49 -3.812661803434 2.189564544624 -3.038386121155 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 H17 Shell 17 S 6 bf 50 - 50 -5.773603809178 -2.145965243885 -0.346921263722 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 H18 Shell 18 S 6 bf 51 - 51 -1.582605080390 -4.592540389163 0.354056086292 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 52 - 52 -0.262974666425 -2.364543670303 4.288721507119 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 53 - 53 -0.260434492106 2.357319245126 4.291724868715 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 54 - 54 -1.577942864401 4.591939752469 0.360312949954 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 H22 Shell 22 S 6 bf 55 - 55 -3.814881428634 -2.183311966969 -3.041304248756 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 H23 Shell 23 S 6 bf 56 - 56 -5.770931573378 2.150989208266 -0.343678725658 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 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 382.1428126710 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\ap3714\Desktop\3rdyearlab\ex2\TS_endo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377832952E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.37D-04 Max=9.95D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.90D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.47D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.62D-08 Max=4.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.97D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=3.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.25 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 -- -1.16557 -1.08677 -1.05742 -0.96429 -0.95367 Alpha occ. eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78773 -0.76549 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56781 -0.55266 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01632 0.01790 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11345 0.14396 0.14881 0.16243 0.16812 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18864 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16557 -1.08677 -1.05742 -0.96429 -0.95367 1 1 C 1S 0.32741 -0.12256 0.00019 0.32582 0.30489 2 1PX -0.15188 0.02442 0.00001 0.02601 0.03260 3 1PY 0.00008 0.00005 0.24857 0.00006 0.00006 4 1PZ -0.11808 0.03798 0.00011 0.03215 0.00051 5 2 C 1S 0.29773 0.08241 0.15948 -0.34033 -0.26041 6 1PX 0.13704 -0.09793 0.12183 0.00295 -0.00095 7 1PY -0.07186 -0.01733 0.11257 0.07166 0.05836 8 1PZ 0.09566 -0.00354 0.07645 0.05890 0.00783 9 3 C 1S 0.29778 0.08215 -0.15944 -0.34009 -0.26023 10 1PX 0.13710 -0.09796 -0.12171 0.00282 -0.00103 11 1PY 0.07165 0.01752 0.11279 -0.07192 -0.05850 12 1PZ 0.09586 -0.00363 -0.07635 0.05874 0.00775 13 4 H 1S 0.09841 -0.04773 0.00007 0.15051 0.14906 14 5 H 1S 0.10654 -0.03310 0.00006 0.16312 0.12534 15 6 H 1S 0.07466 0.05569 0.06660 -0.15778 -0.09795 16 7 H 1S 0.07465 0.05558 -0.06661 -0.15753 -0.09779 17 8 O 1S 0.46989 -0.14679 -0.62332 0.04733 0.07244 18 1PX -0.06619 -0.03275 0.06255 0.16021 0.15753 19 1PY 0.21027 -0.05237 -0.08796 0.04645 0.05127 20 1PZ -0.02409 -0.00930 0.02668 0.13811 0.10537 21 9 O 1S 0.46967 -0.14632 0.62353 0.04755 0.07262 22 1PX -0.06626 -0.03282 -0.06255 0.16034 0.15764 23 1PY -0.21018 0.05234 -0.08805 -0.04676 -0.05152 24 1PZ -0.02427 -0.00929 -0.02668 0.13810 0.10534 25 10 C 1S 0.05198 0.35858 0.01621 -0.16254 0.36111 26 1PX 0.01964 0.06175 0.00806 0.01077 -0.05277 27 1PY -0.00819 -0.05605 0.01028 0.02718 -0.06899 28 1PZ 0.00952 0.05331 0.00310 0.05523 -0.03091 29 11 C 1S 0.05195 0.35848 -0.01653 -0.16182 0.36170 30 1PX 0.01962 0.06177 -0.00808 0.01096 -0.05253 31 1PY 0.00818 0.05597 0.01023 -0.02769 0.06874 32 1PZ 0.00953 0.05338 -0.00314 0.05533 -0.03070 33 12 C 1S 0.07841 0.34268 -0.04750 0.07269 -0.02250 34 1PX 0.01940 -0.03415 -0.01564 0.03920 -0.12764 35 1PY 0.02804 0.10657 0.00214 0.03768 -0.01306 36 1PZ -0.00055 0.01502 0.00395 0.14889 -0.11347 37 13 C 1S 0.07830 0.31888 -0.02268 0.34758 -0.26081 38 1PX 0.00693 -0.04179 -0.00273 0.00623 -0.03278 39 1PY 0.01521 0.05637 0.01633 0.08217 -0.06048 40 1PZ -0.03267 -0.10645 0.01281 0.00615 -0.00127 41 14 C 1S 0.07834 0.31892 0.02243 0.34692 -0.26129 42 1PX 0.00692 -0.04185 0.00280 0.00623 -0.03265 43 1PY -0.01515 -0.05615 0.01641 -0.08266 0.06017 44 1PZ -0.03272 -0.10656 -0.01273 0.00634 -0.00096 45 15 C 1S 0.07852 0.34286 0.04728 0.07130 -0.02359 46 1PX 0.01942 -0.03429 0.01572 0.03914 -0.12762 47 1PY -0.02807 -0.10653 0.00224 -0.03795 0.01331 48 1PZ -0.00061 0.01486 -0.00398 0.14885 -0.11342 49 16 H 1S 0.02107 0.13604 0.00911 -0.09998 0.16246 50 17 H 1S 0.01688 0.13858 -0.00635 -0.06343 0.16950 51 18 H 1S 0.02761 0.10988 -0.02651 0.00935 -0.00904 52 19 H 1S 0.02533 0.09111 -0.01102 0.14490 -0.11107 53 20 H 1S 0.02535 0.09112 0.01096 0.14461 -0.11127 54 21 H 1S 0.02766 0.10997 0.02647 0.00869 -0.00956 55 22 H 1S 0.02106 0.13599 -0.00923 -0.09962 0.16274 56 23 H 1S 0.01689 0.13862 0.00622 -0.06375 0.16922 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86782 -0.80107 -0.78773 -0.76549 1 1 C 1S 0.00094 0.44584 0.00005 0.00003 0.03934 2 1PX 0.00009 0.09705 0.00010 0.00006 0.02294 3 1PY -0.06681 -0.00016 0.28193 0.06848 0.00026 4 1PZ 0.00006 0.08243 0.00017 -0.00001 0.01777 5 2 C 1S 0.08244 0.24787 -0.34460 -0.06197 -0.04236 6 1PX -0.05083 -0.12911 -0.02468 -0.01355 -0.06127 7 1PY 0.05971 -0.21355 -0.23470 -0.04166 0.08054 8 1PZ 0.00348 -0.09977 0.04221 -0.01754 0.03671 9 3 C 1S -0.08399 0.24784 0.34479 0.06197 -0.04182 10 1PX 0.05065 -0.12908 0.02458 0.01352 -0.06112 11 1PY 0.05934 0.21375 -0.23451 -0.04172 -0.08095 12 1PZ -0.00314 -0.09945 -0.04257 0.01734 0.03646 13 4 H 1S 0.00045 0.23736 0.00004 0.00004 0.02864 14 5 H 1S 0.00046 0.23523 0.00002 -0.00003 0.01925 15 6 H 1S 0.07452 0.10066 -0.25986 -0.02622 0.01383 16 7 H 1S -0.07519 0.10063 0.25992 0.02631 0.01429 17 8 O 1S 0.09233 -0.36995 -0.11805 -0.03483 0.03677 18 1PX 0.05415 0.09867 -0.30249 -0.08147 0.01406 19 1PY 0.02208 0.16913 -0.06415 -0.01492 -0.03695 20 1PZ 0.02430 0.08013 -0.23244 -0.04245 0.03645 21 9 O 1S -0.09224 -0.37012 0.11779 0.03490 0.03690 22 1PX -0.05325 0.09855 0.30247 0.08157 0.01464 23 1PY 0.02186 -0.16923 -0.06467 -0.01500 0.03677 24 1PZ -0.02350 0.07984 0.23224 0.04237 0.03700 25 10 C 1S 0.24947 -0.05808 0.00975 0.35337 -0.14469 26 1PX 0.06401 0.03201 -0.00629 -0.02907 0.16668 27 1PY 0.14706 0.00945 0.00617 0.19067 0.15099 28 1PZ 0.05260 -0.01773 0.03331 -0.03583 0.11420 29 11 C 1S -0.24930 -0.05795 -0.00947 -0.35333 -0.14474 30 1PX -0.06390 0.03200 0.00605 0.02923 0.16653 31 1PY 0.14722 -0.00955 0.00648 0.19063 -0.15131 32 1PZ -0.05234 -0.01770 -0.03340 0.03604 0.11397 33 12 C 1S -0.45035 -0.01725 -0.08715 0.05567 0.36691 34 1PX 0.02335 0.03104 0.02957 0.18350 0.01678 35 1PY 0.01791 0.00422 -0.00662 0.00313 -0.13522 36 1PZ -0.01936 -0.02962 -0.10409 0.23218 -0.02738 37 13 C 1S -0.22637 -0.04006 -0.13057 0.27356 -0.19915 38 1PX 0.03170 0.01982 0.01671 0.02362 -0.07314 39 1PY 0.16121 -0.00343 0.08852 -0.18269 -0.22206 40 1PZ 0.09498 -0.00558 0.01051 -0.01489 -0.21619 41 14 C 1S 0.22661 -0.04022 0.13094 -0.27352 -0.19907 42 1PX -0.03152 0.01987 -0.01654 -0.02385 -0.07289 43 1PY 0.16131 0.00330 0.08817 -0.18273 0.22246 44 1PZ -0.09474 -0.00553 -0.01012 0.01474 -0.21590 45 15 C 1S 0.45043 -0.01748 0.08653 -0.05581 0.36695 46 1PX -0.02351 0.03110 -0.02974 -0.18352 0.01679 47 1PY 0.01793 -0.00428 -0.00703 0.00360 0.13522 48 1PZ 0.01953 -0.02973 0.10423 -0.23213 -0.02709 49 16 H 1S 0.11795 -0.01048 -0.01829 0.21519 -0.09226 50 17 H 1S -0.11719 -0.04282 -0.01509 -0.19982 -0.09841 51 18 H 1S -0.21564 -0.00742 -0.02334 0.02644 0.25167 52 19 H 1S -0.10198 -0.01387 -0.07701 0.17627 -0.13891 53 20 H 1S 0.10210 -0.01395 0.07721 -0.17624 -0.13885 54 21 H 1S 0.21565 -0.00756 0.02288 -0.02653 0.25164 55 22 H 1S -0.11793 -0.01043 0.01841 -0.21515 -0.09225 56 23 H 1S 0.11731 -0.04290 0.01528 0.19984 -0.09834 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60247 -0.58366 1 1 C 1S 0.09628 0.00944 0.03679 -0.00002 0.12413 2 1PX 0.26671 -0.28875 -0.05824 0.00013 0.19099 3 1PY -0.00009 -0.00004 -0.00010 0.16699 -0.00048 4 1PZ 0.09175 0.34008 0.35265 -0.00036 0.27758 5 2 C 1S 0.06104 -0.01203 0.03061 0.04209 0.04319 6 1PX -0.09795 -0.01036 -0.16220 -0.12386 0.17900 7 1PY 0.25581 0.00575 0.10655 0.03081 0.14731 8 1PZ -0.21759 0.18949 0.04916 -0.05826 0.02795 9 3 C 1S 0.06105 -0.01202 0.03049 -0.04221 0.04345 10 1PX -0.09800 -0.01032 -0.16215 0.12396 0.17860 11 1PY -0.25549 -0.00604 -0.10659 0.03080 -0.14751 12 1PZ -0.21794 0.18946 0.04901 0.05856 0.02748 13 4 H 1S 0.19922 -0.24047 -0.08253 0.00014 0.13925 14 5 H 1S 0.09478 0.25500 0.25125 -0.00035 0.23579 15 6 H 1S 0.25945 -0.07176 0.07371 0.09662 0.02665 16 7 H 1S 0.25945 -0.07170 0.07370 -0.09691 0.02702 17 8 O 1S 0.14885 -0.06994 0.10821 0.02475 -0.07309 18 1PX 0.08772 -0.24897 -0.10159 -0.14135 -0.24212 19 1PY -0.26462 0.04489 -0.20138 -0.04012 -0.08562 20 1PZ -0.05542 0.19882 0.18910 -0.12633 -0.14513 21 9 O 1S 0.14883 -0.06998 0.10817 -0.02502 -0.07294 22 1PX 0.08783 -0.24881 -0.10132 0.14155 -0.24260 23 1PY 0.26460 -0.04506 0.20107 -0.04081 0.08612 24 1PZ -0.05504 0.19897 0.18944 0.12597 -0.14519 25 10 C 1S -0.00601 0.01753 -0.00537 -0.17286 0.00359 26 1PX -0.00563 -0.06955 0.17220 0.17823 -0.25752 27 1PY 0.06735 0.07318 -0.13855 -0.06660 -0.01845 28 1PZ -0.14640 -0.15184 -0.00254 0.06936 0.26313 29 11 C 1S -0.00583 0.01751 -0.00509 0.17285 0.00370 30 1PX -0.00579 -0.06963 0.17207 -0.17843 -0.25754 31 1PY -0.06722 -0.07289 0.13824 -0.06645 0.01839 32 1PZ -0.14649 -0.15192 -0.00239 -0.06956 0.26302 33 12 C 1S -0.01966 0.00392 -0.05547 -0.21924 -0.01737 34 1PX 0.04713 0.08948 0.03975 -0.04684 -0.05515 35 1PY -0.14460 -0.18805 0.24674 0.16928 0.00443 36 1PZ -0.05194 -0.04201 -0.07077 0.13981 0.12706 37 13 C 1S 0.05638 -0.00345 -0.03798 0.21860 -0.01535 38 1PX 0.08940 0.15538 -0.01916 0.04431 -0.08015 39 1PY -0.03126 -0.11703 0.17269 -0.12298 -0.05488 40 1PZ 0.16893 0.13704 -0.17089 0.14094 -0.04030 41 14 C 1S 0.05636 -0.00358 -0.03839 -0.21857 -0.01565 42 1PX 0.08941 0.15553 -0.01937 -0.04440 -0.08012 43 1PY 0.03094 0.11659 -0.17270 -0.12260 0.05487 44 1PZ 0.16899 0.13716 -0.17130 -0.14087 -0.04035 45 15 C 1S -0.01959 0.00391 -0.05513 0.21930 -0.01718 46 1PX 0.04734 0.08974 0.03967 0.04698 -0.05512 47 1PY 0.14474 0.18799 -0.24645 0.16964 -0.00408 48 1PZ -0.05180 -0.04186 -0.07144 -0.13955 0.12696 49 16 H 1S 0.11123 0.11454 -0.02564 -0.13288 -0.18418 50 17 H 1S -0.01653 0.03091 -0.13458 0.18366 0.21546 51 18 H 1S 0.09538 0.13326 -0.17561 -0.23887 -0.02374 52 19 H 1S 0.14205 0.14873 -0.16074 0.23342 -0.03029 53 20 H 1S 0.14204 0.14863 -0.16111 -0.23324 -0.03055 54 21 H 1S 0.09550 0.13324 -0.17528 0.23899 -0.02327 55 22 H 1S 0.11131 0.11452 -0.02546 0.13295 -0.18405 56 23 H 1S -0.01669 0.03090 -0.13489 -0.18356 0.21542 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55266 -0.52881 -0.50294 -0.49928 1 1 C 1S 0.00016 0.09144 -0.02492 0.00025 -0.05317 2 1PX 0.00050 0.28143 0.06758 -0.00165 0.29773 3 1PY 0.32445 -0.00033 0.00017 -0.07702 -0.00058 4 1PZ 0.00043 -0.06253 -0.04602 -0.00042 0.05260 5 2 C 1S 0.18089 -0.06156 0.02398 -0.06275 0.04871 6 1PX -0.19466 0.18875 -0.07544 0.00148 -0.04473 7 1PY 0.11187 0.14483 -0.07093 -0.01247 -0.28176 8 1PZ -0.22498 0.20829 0.01159 0.01302 0.16297 9 3 C 1S -0.18091 -0.06132 0.02380 0.06220 0.04935 10 1PX 0.19528 0.18849 -0.07536 -0.00103 -0.04464 11 1PY 0.11112 -0.14532 0.07098 -0.01537 0.28139 12 1PZ 0.22549 0.20765 0.01170 -0.01473 0.16333 13 4 H 1S 0.00033 0.25966 0.04670 -0.00101 0.18404 14 5 H 1S 0.00020 -0.02234 -0.05658 0.00003 -0.01618 15 6 H 1S 0.30384 -0.09545 -0.01359 -0.03257 -0.18999 16 7 H 1S -0.30398 -0.09495 -0.01371 0.03450 -0.18964 17 8 O 1S 0.07551 -0.13723 0.04713 -0.04471 0.09128 18 1PX -0.26942 -0.22069 0.06200 0.01523 -0.01154 19 1PY -0.11718 0.07420 -0.07439 0.12785 -0.21879 20 1PZ -0.16648 -0.25067 0.05337 -0.01563 0.01360 21 9 O 1S -0.07583 -0.13702 0.04696 0.04370 0.09188 22 1PX 0.26867 -0.22132 0.06211 -0.01499 -0.01131 23 1PY -0.11736 -0.07349 0.07398 0.12537 0.22041 24 1PZ 0.16567 -0.25081 0.05360 0.01567 0.01373 25 10 C 1S 0.03412 0.01712 -0.01050 -0.03510 0.05834 26 1PX -0.03127 0.17947 -0.21817 -0.07779 0.14334 27 1PY 0.00626 -0.04683 -0.24525 0.01454 -0.19066 28 1PZ -0.10697 -0.24147 -0.20771 -0.22412 0.14661 29 11 C 1S -0.03412 0.01706 -0.01053 0.03473 0.05862 30 1PX 0.03124 0.17962 -0.21793 0.07709 0.14416 31 1PY 0.00608 0.04697 0.24577 0.01334 0.19041 32 1PZ 0.10719 -0.24154 -0.20736 0.22280 0.14883 33 12 C 1S 0.12091 0.01407 -0.01830 0.07809 0.01512 34 1PX -0.05748 0.08529 0.27311 -0.11047 -0.04654 35 1PY -0.06448 0.03479 0.03052 0.41158 0.01725 36 1PZ 0.00094 -0.04462 0.29790 0.09972 -0.10291 37 13 C 1S -0.09957 0.00555 0.00210 0.02664 -0.04409 38 1PX -0.06430 0.04422 0.01774 -0.14648 0.11309 39 1PY 0.05513 0.05103 -0.29058 0.02248 -0.18225 40 1PZ -0.09875 -0.07277 -0.24699 -0.25149 0.18289 41 14 C 1S 0.09959 0.00547 0.00218 -0.02630 -0.04433 42 1PX 0.06430 0.04407 0.01814 0.14540 0.11453 43 1PY 0.05467 -0.05104 0.29090 0.02123 0.18206 44 1PZ 0.09879 -0.07296 -0.24664 0.25019 0.18526 45 15 C 1S -0.12094 0.01417 -0.01831 -0.07818 0.01448 46 1PX 0.05737 0.08514 0.27314 0.11120 -0.04557 47 1PY -0.06468 -0.03487 -0.03140 0.41155 -0.01361 48 1PZ -0.00117 -0.04458 0.29781 -0.09810 -0.10382 49 16 H 1S 0.09824 0.15926 0.06645 0.13878 -0.12598 50 17 H 1S -0.01162 -0.17579 0.02268 0.02205 -0.06992 51 18 H 1S 0.09691 -0.00475 -0.02645 -0.28406 -0.00676 52 19 H 1S -0.14113 -0.04142 -0.02456 -0.18113 0.18402 53 20 H 1S 0.14102 -0.04158 -0.02449 0.17992 0.18554 54 21 H 1S -0.09703 -0.00479 -0.02659 0.28395 -0.00436 55 22 H 1S -0.09837 0.15936 0.06639 -0.13776 -0.12719 56 23 H 1S 0.01168 -0.17568 0.02262 -0.02198 -0.07013 21 22 23 24 25 O O O O O Eigenvalues -- -0.49384 -0.48620 -0.46380 -0.46172 -0.44394 1 1 C 1S -0.04628 0.00005 0.00012 -0.01976 -0.00005 2 1PX 0.23976 -0.00044 0.00041 -0.06616 -0.00002 3 1PY -0.00039 -0.22135 -0.07314 -0.00052 0.00656 4 1PZ 0.04790 0.00007 -0.00229 0.31682 0.00008 5 2 C 1S 0.04699 -0.07299 -0.02451 -0.01957 0.03883 6 1PX -0.05779 -0.09345 -0.13250 0.21925 -0.11230 7 1PY -0.25278 0.03092 0.00982 -0.20275 0.05449 8 1PZ 0.13445 -0.18910 0.13013 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0.12201 -0.00888 34 1PX 0.27197 0.01096 0.08015 0.05317 0.00595 35 1PY -0.12859 0.01234 0.18311 0.13429 0.00355 36 1PZ 0.23919 0.00675 0.21847 0.07456 -0.00236 37 13 C 1S -0.05772 -0.02093 0.11097 -0.09922 -0.01115 38 1PX -0.01518 -0.01317 0.01767 0.05059 -0.01332 39 1PY -0.09024 0.00941 0.54184 0.06084 0.00709 40 1PZ 0.09885 0.00506 0.14908 0.15234 -0.01465 41 14 C 1S 0.05774 -0.02064 -0.11071 -0.09949 -0.01118 42 1PX 0.01513 -0.01319 -0.01723 0.05048 -0.01335 43 1PY -0.09012 -0.01100 0.54221 -0.06022 -0.00705 44 1PZ -0.09890 0.00549 -0.14889 0.15214 -0.01468 45 15 C 1S 0.19497 0.00223 -0.02283 0.12209 -0.00887 46 1PX -0.27210 0.01121 -0.07999 0.05294 0.00595 47 1PY -0.12797 -0.01290 0.18396 -0.13415 -0.00356 48 1PZ -0.23925 0.00736 -0.21845 0.07411 -0.00237 49 16 H 1S -0.03527 0.04561 -0.08729 0.38980 0.01287 50 17 H 1S 0.08185 -0.03088 -0.03090 -0.31012 -0.00603 51 18 H 1S 0.02400 0.00766 0.19556 0.03538 0.00918 52 19 H 1S -0.09753 0.01090 0.07503 -0.03006 0.02024 53 20 H 1S 0.09744 0.01113 -0.07491 -0.03017 0.02027 54 21 H 1S -0.02399 0.00822 -0.19566 0.03498 0.00918 55 22 H 1S 0.03530 0.04535 0.08698 0.38992 0.01289 56 23 H 1S -0.08184 -0.03097 0.03115 -0.31009 -0.00602 46 47 48 49 50 V V V V V Eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 1 1 C 1S -0.03179 0.07604 0.00071 -0.00005 -0.01211 2 1PX 0.00825 -0.01290 -0.00019 0.00003 0.00099 3 1PY 0.00000 0.00063 -0.06351 0.01203 -0.00005 4 1PZ -0.01522 -0.02995 -0.00031 0.00003 0.02881 5 2 C 1S 0.06877 -0.28864 0.10361 -0.02793 0.08296 6 1PX 0.00136 0.06396 -0.11872 0.01814 -0.01291 7 1PY 0.06539 -0.26714 0.33768 -0.07822 0.08419 8 1PZ -0.05064 0.17592 -0.28296 0.09617 -0.04705 9 3 C 1S 0.06870 -0.28636 -0.10922 0.02834 0.08283 10 1PX 0.00129 0.06188 0.12013 -0.01828 -0.01283 11 1PY -0.06527 0.26048 0.34242 -0.07847 -0.08388 12 1PZ -0.05050 0.17037 0.28675 -0.09645 -0.04697 13 4 H 1S 0.00809 -0.03998 -0.00033 0.00001 0.01181 14 5 H 1S 0.03521 -0.02379 -0.00024 0.00001 -0.02313 15 6 H 1S -0.11120 0.48330 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0.18276 0.11988 0.00132 0.00089 0.27484 36 1PZ 0.23145 0.02735 -0.04090 0.06895 0.05578 37 13 C 1S -0.14058 -0.05432 -0.02027 -0.25206 -0.15070 38 1PX 0.15569 0.01411 -0.01499 0.00727 -0.04151 39 1PY 0.09674 0.02531 -0.07262 -0.08692 0.08171 40 1PZ 0.34768 0.05041 -0.00716 0.10954 -0.09616 41 14 C 1S -0.14090 -0.05461 0.01923 0.25191 -0.14969 42 1PX 0.15551 0.01372 0.01515 -0.00735 -0.04169 43 1PY -0.09687 -0.02376 -0.07311 -0.08685 -0.08094 44 1PZ 0.34762 0.05019 0.00796 -0.10962 -0.09664 45 15 C 1S 0.31198 0.02397 0.00997 -0.18431 -0.16823 46 1PX 0.00156 -0.01497 -0.00148 -0.07844 -0.06450 47 1PY -0.18296 -0.11992 -0.00109 0.00073 -0.27520 48 1PZ 0.23126 0.02623 0.04142 -0.06885 0.05461 49 16 H 1S -0.11431 0.00236 -0.14021 -0.35360 0.13591 50 17 H 1S 0.15558 0.14896 -0.04990 -0.21471 0.20257 51 18 H 1S -0.04443 0.08734 -0.00892 -0.14736 0.38104 52 19 H 1S -0.18095 0.01242 -0.00922 0.08151 0.23802 53 20 H 1S -0.18095 0.01212 0.00952 -0.08139 0.23724 54 21 H 1S -0.04465 0.08724 0.01070 0.14775 0.38216 55 22 H 1S -0.11423 0.00004 0.14042 0.35371 0.13512 56 23 H 1S 0.15558 0.14824 0.05274 0.21476 0.20091 51 52 53 54 55 V V V V V Eigenvalues -- 0.21915 0.22708 0.23004 0.23603 0.23954 1 1 C 1S -0.00002 -0.00030 0.00000 0.00002 0.01391 2 1PX 0.00000 0.00086 0.00000 0.00000 -0.00217 3 1PY 0.00870 -0.00001 -0.00804 0.00700 -0.00002 4 1PZ 0.00008 -0.00204 -0.00001 0.00001 0.01399 5 2 C 1S -0.02068 -0.01845 0.02274 -0.00309 -0.01989 6 1PX 0.02969 -0.00659 -0.00791 0.01241 -0.00024 7 1PY -0.04280 -0.01631 0.03882 -0.02337 -0.01859 8 1PZ 0.03056 0.00902 -0.02845 0.00087 0.00405 9 3 C 1S 0.02110 -0.01842 -0.02276 0.00301 -0.01989 10 1PX -0.02978 -0.00652 0.00794 -0.01243 -0.00019 11 1PY -0.04318 0.01640 0.03880 -0.02329 0.01870 12 1PZ -0.03086 0.00904 0.02852 -0.00089 0.00414 13 4 H 1S 0.00003 -0.00031 0.00000 -0.00001 -0.00188 14 5 H 1S -0.00007 0.00439 0.00001 -0.00003 -0.02794 15 6 H 1S 0.07005 0.03496 -0.07035 0.02597 0.03603 16 7 H 1S -0.07079 0.03500 0.07037 -0.02584 0.03614 17 8 O 1S 0.00404 0.00142 -0.00122 0.00010 0.00158 18 1PX 0.00113 -0.00412 -0.00378 0.00608 -0.00542 19 1PY 0.00846 0.00187 -0.00331 0.00526 -0.00100 20 1PZ 0.00071 -0.00573 -0.00625 -0.00135 -0.00657 21 9 O 1S -0.00405 0.00142 0.00122 -0.00009 0.00158 22 1PX -0.00101 -0.00411 0.00378 -0.00610 -0.00542 23 1PY 0.00839 -0.00189 -0.00331 0.00527 0.00099 24 1PZ -0.00063 -0.00574 0.00625 0.00134 -0.00657 25 10 C 1S -0.14448 0.29020 -0.35717 0.11061 0.16011 26 1PX 0.17296 -0.11040 0.17327 -0.06857 -0.01484 27 1PY -0.01900 0.18713 -0.07784 -0.07499 0.09243 28 1PZ -0.20569 -0.07607 0.12891 -0.01685 -0.03455 29 11 C 1S 0.14383 0.28998 0.35736 -0.10990 0.16097 30 1PX -0.17254 -0.11042 -0.17346 0.06841 -0.01499 31 1PY -0.01884 -0.18675 -0.07760 -0.07553 -0.09196 32 1PZ 0.20567 -0.07640 -0.12911 0.01653 -0.03428 33 12 C 1S -0.28369 -0.16800 0.06253 -0.20126 0.11959 34 1PX -0.03056 0.03769 0.07979 -0.03079 0.11810 35 1PY 0.01587 0.23326 0.07725 0.28199 -0.07834 36 1PZ -0.17176 0.07499 0.13998 0.02108 0.18132 37 13 C 1S 0.30048 0.02698 -0.21116 -0.27942 -0.31005 38 1PX -0.02932 0.02407 -0.00490 -0.08607 -0.08642 39 1PY -0.04551 -0.04480 -0.02848 -0.18282 0.25149 40 1PZ -0.12427 0.06978 0.07202 -0.17029 -0.10077 41 14 C 1S -0.30108 0.02659 0.21114 0.27843 -0.31093 42 1PX 0.02901 0.02401 0.00496 0.08561 -0.08591 43 1PY -0.04600 0.04509 -0.02838 -0.18388 -0.24947 44 1PZ 0.12365 0.06979 -0.07191 0.16979 -0.09967 45 15 C 1S 0.28264 -0.16824 -0.06258 0.20136 0.11934 46 1PX 0.03016 0.03758 -0.07967 0.03135 0.11776 47 1PY 0.01431 -0.23386 0.07726 0.28185 0.07576 48 1PZ 0.17206 0.07466 -0.13977 -0.01995 0.18183 49 16 H 1S -0.08126 -0.27172 0.32652 -0.05147 -0.13114 50 17 H 1S -0.31008 -0.27263 -0.32963 0.08889 -0.11007 51 18 H 1S 0.21991 0.32290 0.02750 0.35945 -0.14150 52 19 H 1S -0.16341 -0.10113 0.09623 0.25933 0.41160 53 20 H 1S 0.16453 -0.10098 -0.09637 -0.25808 0.41030 54 21 H 1S -0.21792 0.32340 -0.02723 -0.35933 -0.13951 55 22 H 1S 0.08172 -0.27161 -0.32670 0.05080 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0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174307 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174607 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096536 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.870740 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857827 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867931 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856700 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856679 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867944 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870745 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857818 Mulliken charges: 1 1 C 0.213441 2 C 0.006154 3 C 0.006055 4 H 0.128086 5 H 0.126336 6 H 0.174675 7 H 0.174707 8 O -0.425774 9 O -0.425929 10 C -0.264588 11 C -0.264494 12 C -0.096834 13 C -0.174307 14 C -0.174607 15 C -0.096536 16 H 0.129260 17 H 0.142173 18 H 0.132069 19 H 0.143300 20 H 0.143321 21 H 0.132056 22 H 0.129255 23 H 0.142182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467864 2 C 0.180828 3 C 0.180762 8 O -0.425774 9 O -0.425929 10 C 0.006853 11 C 0.006933 12 C 0.035235 13 C -0.031007 14 C -0.031286 15 C 0.035520 APT charges: 1 1 C 0.387521 2 C 0.147090 3 C 0.147847 4 H 0.104222 5 H 0.060248 6 H 0.160137 7 H 0.159938 8 O -0.592497 9 O -0.592195 10 C -0.275296 11 C -0.275251 12 C -0.034078 13 C -0.220220 14 C -0.220958 15 C -0.033663 16 H 0.120267 17 H 0.137793 18 H 0.123980 19 H 0.156477 20 H 0.156543 21 H 0.124086 22 H 0.120277 23 H 0.137790 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.551991 2 C 0.307226 3 C 0.307785 8 O -0.592497 9 O -0.592195 10 C -0.017240 11 C -0.017181 12 C 0.089902 13 C -0.063743 14 C -0.064415 15 C 0.090422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1527 Y= 0.0007 Z= -0.8209 Tot= 1.4151 N-N= 3.821428126710D+02 E-N=-6.880780187402D+02 KE=-3.752899295903D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165569 -1.023695 2 O -1.086768 -1.118407 3 O -1.057421 -0.868344 4 O -0.964287 -0.969603 5 O -0.953671 -0.967500 6 O -0.944932 -0.984045 7 O -0.867825 -0.803184 8 O -0.801068 -0.736039 9 O -0.787727 -0.817624 10 O -0.765494 -0.794921 11 O -0.658271 -0.633344 12 O -0.634229 -0.606761 13 O -0.621563 -0.602788 14 O -0.602465 -0.640958 15 O -0.583662 -0.555540 16 O -0.567814 -0.543468 17 O -0.552656 -0.507369 18 O -0.528806 -0.499507 19 O -0.502939 -0.527585 20 O -0.499278 -0.493917 21 O -0.493844 -0.487859 22 O -0.486201 -0.342726 23 O -0.463803 -0.415829 24 O -0.461721 -0.470802 25 O -0.443941 -0.403943 26 O -0.429387 -0.448096 27 O -0.423914 -0.445398 28 O -0.388795 -0.382083 29 O -0.308447 -0.370864 30 O -0.298960 -0.302298 31 V 0.016323 -0.300398 32 V 0.017897 -0.285202 33 V 0.061144 -0.190740 34 V 0.083462 -0.151131 35 V 0.089343 -0.257398 36 V 0.113451 -0.133738 37 V 0.143962 -0.214551 38 V 0.148814 -0.227476 39 V 0.162432 -0.159591 40 V 0.168121 -0.154365 41 V 0.173742 -0.219022 42 V 0.184885 -0.270748 43 V 0.185581 -0.196654 44 V 0.188637 -0.267270 45 V 0.192291 -0.245692 46 V 0.199777 -0.225974 47 V 0.207501 -0.259812 48 V 0.208361 -0.240227 49 V 0.212168 -0.257031 50 V 0.217984 -0.270278 51 V 0.219146 -0.261667 52 V 0.227084 -0.263243 53 V 0.230035 -0.261813 54 V 0.236029 -0.243483 55 V 0.239539 -0.246713 56 V 0.241076 -0.215538 Total kinetic energy from orbitals=-3.752899295903D+01 Exact polarizability: 83.291 0.009 86.562 -2.875 0.017 76.885 Approx polarizability: 57.098 0.010 83.077 -0.834 0.024 68.592 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 --- -935.0386 -4.0167 -3.0081 -0.1103 -0.0101 0.3249 Low frequencies --- 2.9295 77.0660 127.4837 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4003104 6.6437011 9.7281564 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 -- -935.0386 77.0659 127.4837 Red. masses -- 6.6550 3.9346 4.6086 Frc consts -- 3.4282 0.0138 0.0441 IR Inten -- 0.6390 0.0843 0.2462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 2 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 3 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 4 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 5 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.10 0.00 6 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 7 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 8 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 9 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 10 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 11 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 12 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 13 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 14 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 15 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 16 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 17 1 -0.03 0.02 -0.06 -0.09 0.07 -0.25 -0.17 0.16 0.20 18 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 19 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 20 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 21 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 22 1 0.07 -0.01 0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 23 1 -0.03 -0.02 -0.06 0.09 0.07 0.25 0.17 0.16 -0.20 4 5 6 A A A Frequencies -- 158.5948 182.4811 203.9643 Red. masses -- 2.9487 2.2886 3.5209 Frc consts -- 0.0437 0.0449 0.0863 IR Inten -- 3.2266 0.0945 7.7931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 -0.08 2 6 0.01 0.00 -0.09 0.04 0.02 -0.03 0.02 0.00 0.00 3 6 0.01 0.00 -0.09 -0.04 0.02 0.03 0.02 0.00 0.00 4 1 -0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 5 1 -0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 -0.02 6 1 0.04 0.00 -0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 7 1 0.04 0.00 -0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 8 8 -0.05 0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 9 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 10 6 -0.01 0.00 0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 11 6 -0.01 0.00 0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 12 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 13 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 14 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 15 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 16 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 17 1 0.02 0.00 0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 18 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 19 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 20 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 21 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 22 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 -0.16 0.00 0.02 23 1 0.02 0.00 0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 7 8 9 A A A Frequencies -- 224.6720 256.3082 359.3251 Red. masses -- 4.4947 4.4622 2.8996 Frc consts -- 0.1337 0.1727 0.2206 IR Inten -- 0.0084 6.4351 2.7746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.09 0.00 0.09 -0.01 0.00 0.02 2 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 3 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 4 1 0.00 0.29 0.00 0.16 0.00 0.29 0.02 0.00 0.10 5 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 6 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 7 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 8 8 0.24 -0.02 -0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 9 8 -0.24 -0.02 0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 10 6 0.06 0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 11 6 -0.06 0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 12 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 13 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 14 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 15 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 16 1 0.28 0.00 -0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 17 1 -0.03 0.24 0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 18 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 19 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 20 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 21 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 22 1 -0.28 0.00 0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 23 1 0.03 0.24 -0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 10 11 12 A A A Frequencies -- 456.2587 527.1493 534.9957 Red. masses -- 2.4992 5.0157 4.4500 Frc consts -- 0.3065 0.8212 0.7504 IR Inten -- 0.5431 1.2007 1.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.09 -0.01 0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 3 6 0.09 -0.01 -0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.02 -0.03 0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 7 1 0.02 -0.03 -0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 8 8 -0.02 -0.02 0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 9 8 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 10 6 0.00 0.03 0.01 -0.16 0.18 -0.12 0.06 -0.09 0.04 11 6 0.00 0.03 -0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 12 6 -0.07 -0.02 0.05 0.11 -0.03 0.10 0.00 0.05 -0.08 13 6 0.19 0.02 -0.08 0.02 -0.14 0.17 -0.12 0.11 -0.06 14 6 -0.19 0.02 0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 15 6 0.07 -0.02 -0.05 -0.11 -0.03 -0.10 0.00 0.05 0.08 16 1 -0.12 0.05 0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 17 1 -0.05 0.02 -0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 18 1 -0.08 -0.01 0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 19 1 0.56 0.08 -0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 20 1 -0.56 0.08 0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 21 1 0.08 -0.01 -0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 22 1 0.12 0.05 -0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 23 1 0.05 0.02 0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 13 14 15 A A A Frequencies -- 569.8833 695.6661 769.1123 Red. masses -- 5.8599 6.8218 1.2590 Frc consts -- 1.1213 1.9451 0.4388 IR Inten -- 3.3608 0.4117 16.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 2 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 3 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 4 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 5 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 6 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 7 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 8 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 9 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 10 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 11 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 12 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 13 6 0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 16 1 0.07 0.04 -0.08 0.02 -0.01 0.00 0.36 -0.26 -0.02 17 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 18 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 19 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 20 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 21 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 22 1 0.07 -0.04 -0.08 0.02 0.01 0.00 0.36 0.26 -0.02 23 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.09 0.25 -0.35 16 17 18 A A A Frequencies -- 778.2035 788.6462 824.0551 Red. masses -- 5.5407 1.1471 2.2537 Frc consts -- 1.9770 0.4204 0.9017 IR Inten -- 1.1576 50.0645 16.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 6 -0.11 0.25 -0.17 0.02 0.02 -0.03 0.08 -0.07 0.04 3 6 0.11 0.25 0.17 0.02 -0.02 -0.03 -0.08 -0.07 -0.04 4 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 5 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 1 -0.16 0.26 -0.13 0.11 -0.01 -0.10 -0.26 0.10 0.36 7 1 0.16 0.26 0.14 0.11 0.01 -0.10 0.26 0.10 -0.36 8 8 0.16 -0.14 0.09 0.01 -0.01 0.01 -0.01 0.03 -0.01 9 8 -0.16 -0.14 -0.09 0.00 0.01 0.01 0.01 0.03 0.01 10 6 0.05 -0.03 0.00 0.00 -0.01 -0.02 0.09 -0.04 0.01 11 6 -0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 -0.04 -0.01 12 6 -0.04 0.07 0.02 -0.02 -0.02 0.01 -0.03 0.11 0.03 13 6 0.00 -0.04 0.06 0.06 0.01 -0.01 0.02 -0.06 0.12 14 6 0.00 -0.04 -0.06 0.06 -0.01 -0.01 -0.02 -0.06 -0.12 15 6 0.04 0.07 -0.02 -0.02 0.02 0.01 0.03 0.11 -0.03 16 1 -0.05 -0.04 0.00 -0.11 0.07 0.01 -0.11 -0.05 0.00 17 1 -0.09 -0.03 -0.11 0.01 0.08 0.10 -0.15 -0.05 -0.22 18 1 0.28 0.13 -0.24 -0.40 -0.09 0.25 0.21 0.16 -0.19 19 1 0.10 -0.04 -0.01 -0.40 -0.06 0.20 0.19 -0.02 0.03 20 1 -0.10 -0.04 0.01 -0.40 0.06 0.20 -0.19 -0.02 -0.03 21 1 -0.27 0.13 0.23 -0.40 0.09 0.25 -0.22 0.16 0.19 22 1 0.05 -0.04 0.00 -0.11 -0.07 0.01 0.10 -0.05 0.00 23 1 0.09 -0.03 0.11 0.01 -0.08 0.10 0.15 -0.05 0.22 19 20 21 A A A Frequencies -- 860.7727 862.1784 931.7106 Red. masses -- 1.3623 1.1647 1.6627 Frc consts -- 0.5947 0.5101 0.8504 IR Inten -- 18.3819 14.1291 1.7930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 -0.06 -0.01 0.03 0.01 -0.02 0.01 -0.01 0.02 0.01 3 6 0.06 -0.01 -0.02 -0.01 0.03 0.02 0.01 0.02 -0.01 4 1 0.00 -0.06 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.35 -0.23 -0.38 -0.40 0.19 0.41 -0.05 0.01 0.02 7 1 -0.44 -0.28 0.47 -0.30 -0.13 0.31 0.04 0.01 -0.01 8 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 9 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 10 6 0.02 -0.02 0.02 -0.02 -0.01 0.01 0.02 -0.04 0.06 11 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 12 6 0.01 0.08 -0.01 0.03 0.01 -0.02 0.01 0.08 -0.01 13 6 0.01 -0.04 0.04 0.04 -0.01 -0.04 0.11 -0.04 0.03 14 6 0.00 -0.04 -0.04 0.05 0.01 -0.03 -0.11 -0.04 -0.03 15 6 0.00 0.07 0.00 0.03 -0.03 -0.02 -0.01 0.08 0.01 16 1 0.03 -0.03 0.01 0.08 -0.11 -0.03 0.16 -0.07 0.05 17 1 -0.01 -0.07 -0.04 0.01 -0.13 -0.08 0.04 -0.06 0.08 18 1 0.19 0.11 -0.15 0.08 0.03 -0.09 -0.49 -0.03 0.27 19 1 -0.03 -0.06 0.04 -0.35 -0.04 0.15 -0.26 -0.07 0.21 20 1 -0.06 -0.05 0.00 -0.34 0.06 0.15 0.26 -0.07 -0.21 21 1 -0.17 0.10 0.13 0.12 -0.05 -0.12 0.48 -0.03 -0.26 22 1 -0.01 0.00 -0.02 0.08 0.12 -0.03 -0.16 -0.07 -0.05 23 1 0.01 -0.04 0.02 0.01 0.15 -0.08 -0.04 -0.06 -0.08 22 23 24 A A A Frequencies -- 945.5640 958.4717 970.0356 Red. masses -- 1.4371 1.4858 2.0525 Frc consts -- 0.7570 0.8042 1.1379 IR Inten -- 0.0804 0.0000 56.4913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 2 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 3 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 4 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 5 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 6 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.39 0.30 0.14 7 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 8 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 9 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 10 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 11 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 12 6 -0.03 -0.05 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 13 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 14 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 15 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 16 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 17 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 18 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 19 1 -0.25 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 20 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.02 0.00 0.00 21 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 22 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 23 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 992.3917 997.3865 1006.3473 Red. masses -- 1.4931 2.3960 1.6746 Frc consts -- 0.8664 1.4043 0.9992 IR Inten -- 0.7616 4.0122 0.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 2 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 3 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 4 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 5 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 6 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 7 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 8 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 9 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 10 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 11 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 12 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 13 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 14 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 15 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 16 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 17 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 18 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 19 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 20 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 21 1 -0.01 -0.01 -0.05 0.03 0.12 0.44 -0.33 0.02 0.13 22 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 23 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 28 29 30 A A A Frequencies -- 1036.7607 1043.7021 1049.3771 Red. masses -- 1.1220 1.7908 2.1147 Frc consts -- 0.7106 1.1493 1.3720 IR Inten -- 4.8434 35.4548 12.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 2 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 3 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 4 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 5 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 6 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 0.11 -0.04 -0.08 7 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 -0.11 -0.05 0.08 8 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 9 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 10 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 11 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.02 -0.01 12 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 15 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 16 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 17 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 -0.22 0.11 -0.25 18 1 -0.02 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 19 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 20 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 21 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 22 1 0.01 0.01 0.00 -0.02 0.04 -0.03 -0.01 0.27 -0.10 23 1 0.01 0.00 0.02 0.04 0.11 0.01 0.22 0.11 0.25 31 32 33 A A A Frequencies -- 1064.6674 1091.6540 1111.7128 Red. masses -- 3.9907 2.7096 1.7742 Frc consts -- 2.6652 1.9025 1.2919 IR Inten -- 0.2513 21.3992 15.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.10 0.00 -0.10 -0.02 0.00 -0.02 2 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 0.06 -0.01 0.04 3 6 0.18 -0.02 0.18 0.13 0.03 0.11 0.06 0.01 0.04 4 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 -0.02 0.00 -0.03 5 1 0.00 0.03 0.00 -0.22 0.00 -0.10 -0.07 0.00 -0.03 6 1 -0.38 0.09 0.09 -0.05 -0.34 -0.11 -0.09 -0.13 -0.01 7 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 -0.09 0.13 -0.01 8 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 -0.03 0.05 -0.01 9 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 -0.03 -0.05 -0.01 10 6 0.05 0.00 0.02 -0.02 0.00 -0.04 0.02 0.06 0.06 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 0.02 -0.06 0.06 12 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.08 -0.01 13 6 -0.01 0.00 0.03 0.00 -0.03 0.02 -0.02 0.07 -0.08 14 6 0.01 0.00 -0.03 0.00 0.03 0.02 -0.02 -0.07 -0.08 15 6 -0.04 -0.02 0.01 0.03 0.01 0.01 -0.01 -0.08 -0.01 16 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 0.26 0.33 0.17 17 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 -0.12 0.20 -0.07 18 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.03 0.15 0.06 0.37 19 1 0.08 0.14 0.08 0.04 0.01 0.03 -0.07 0.02 -0.08 20 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 -0.07 -0.02 -0.08 21 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 0.14 -0.06 0.37 22 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 0.26 -0.34 0.17 23 1 0.08 0.07 0.07 0.18 0.34 0.13 -0.12 -0.20 -0.07 34 35 36 A A A Frequencies -- 1140.6795 1141.6700 1167.3962 Red. masses -- 1.3702 1.1135 2.5707 Frc consts -- 1.0504 0.8551 2.0641 IR Inten -- 4.5672 1.6774 184.4990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 0.10 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 4 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 -0.07 5 1 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 0.04 6 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 7 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 8 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 9 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 10 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 11 6 -0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 12 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 13 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 14 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 15 6 0.07 0.05 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 16 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 0.05 0.06 0.02 17 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 18 1 -0.25 -0.06 -0.26 0.05 -0.01 0.07 -0.06 -0.01 -0.07 19 1 0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 20 1 0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 21 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 22 1 0.13 -0.26 0.11 0.09 -0.42 0.11 0.05 -0.06 0.02 23 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5408 1190.3692 1192.2712 Red. masses -- 1.2154 1.0332 1.3282 Frc consts -- 0.9862 0.8626 1.1124 IR Inten -- 3.9981 0.0083 3.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 0.04 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 4 1 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 5 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 6 1 0.07 0.03 0.00 -0.06 -0.03 -0.01 -0.37 -0.39 -0.20 7 1 0.07 -0.03 0.00 0.06 -0.03 0.01 0.37 -0.39 0.20 8 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.03 9 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 0.03 10 6 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 13 6 0.00 0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 16 1 0.00 -0.01 0.00 0.03 0.18 0.06 -0.01 0.00 0.00 17 1 0.05 -0.05 0.05 -0.03 0.06 0.01 0.01 -0.01 0.01 18 1 0.04 0.04 0.02 0.30 0.00 0.49 -0.04 -0.01 -0.05 19 1 0.07 0.61 0.30 -0.05 -0.31 -0.16 0.01 0.06 0.04 20 1 0.07 -0.61 0.30 0.05 -0.31 0.16 -0.01 0.06 -0.04 21 1 0.04 -0.04 0.02 -0.30 0.00 -0.49 0.04 -0.01 0.05 22 1 0.00 0.01 0.00 -0.03 0.18 -0.06 0.01 0.00 0.00 23 1 0.05 0.05 0.05 0.03 0.06 -0.01 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1201.4307 1269.9906 1276.9357 Red. masses -- 1.1076 1.1119 1.5422 Frc consts -- 0.9420 1.0566 1.4816 IR Inten -- 1.8838 15.8602 4.4079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 5 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 6 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 7 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 8 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 11 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 12 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 13 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 14 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 16 1 0.24 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 17 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.27 18 1 -0.19 0.01 -0.24 -0.04 0.01 -0.06 -0.18 0.02 -0.20 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 20 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 21 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 22 1 0.23 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 23 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.27 43 44 45 A A A Frequencies -- 1285.3283 1287.3885 1301.8422 Red. masses -- 1.4475 1.1222 1.5252 Frc consts -- 1.4090 1.0959 1.5230 IR Inten -- 39.2556 2.5214 9.8645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 3 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 4 1 0.00 0.00 0.01 0.17 0.00 0.67 0.00 0.60 0.00 5 1 0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 6 1 -0.01 0.00 0.01 0.04 0.02 0.02 0.11 0.13 0.08 7 1 -0.01 0.00 0.01 0.04 -0.02 0.02 -0.10 0.14 -0.08 8 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 9 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 10 6 0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 0.03 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 15 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 16 1 -0.45 0.09 0.01 -0.02 0.02 0.01 0.06 0.06 0.03 17 1 -0.09 -0.15 -0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 18 1 -0.15 0.02 -0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 19 1 0.02 0.13 0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 20 1 0.02 -0.13 0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 21 1 -0.15 -0.02 -0.17 0.02 0.00 0.03 0.08 0.00 0.14 22 1 -0.45 -0.09 0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 23 1 -0.09 0.15 -0.40 0.00 0.02 -0.03 0.04 0.06 0.04 46 47 48 A A A Frequencies -- 1305.4286 1345.4503 1394.7505 Red. masses -- 1.3632 1.8488 4.6228 Frc consts -- 1.3687 1.9719 5.2984 IR Inten -- 2.2953 17.2375 35.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 2 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 3 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 4 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 5 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 6 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 7 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 8 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 9 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 10 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 11 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 12 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 13 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 14 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 15 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 16 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 17 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 18 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 19 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 20 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 21 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 22 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 23 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 49 50 51 A A A Frequencies -- 1441.5947 1557.5561 1607.4548 Red. masses -- 3.4392 8.7816 7.9817 Frc consts -- 4.2110 12.5519 12.1513 IR Inten -- 1.2718 17.1291 5.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 7 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 11 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 12 6 0.12 0.02 0.20 0.11 0.13 0.19 0.16 0.15 0.33 13 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 14 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 15 6 0.12 -0.02 0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 16 1 -0.14 -0.13 -0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 17 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 -0.03 0.06 -0.06 18 1 -0.23 0.06 -0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 19 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 20 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 21 1 -0.23 -0.05 -0.38 0.05 -0.09 0.09 0.09 0.14 0.06 22 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 23 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 52 53 54 A A A Frequencies -- 2653.2151 2661.2288 2675.5282 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5067 25.0349 69.6908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 11 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 17 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.16 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 23 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 55 56 57 A A A Frequencies -- 2699.4768 2737.0338 2738.5862 Red. masses -- 1.0403 1.0585 1.0647 Frc consts -- 4.4666 4.6720 4.7045 IR Inten -- 28.9348 0.9281 26.2587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 4 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.02 0.04 -0.08 0.08 -0.09 0.17 -0.18 7 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 0.09 0.17 0.18 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.01 12 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.04 -0.01 16 1 0.00 0.00 0.01 -0.03 -0.15 0.42 -0.01 -0.07 0.20 17 1 0.00 0.00 0.00 -0.35 -0.13 0.15 -0.25 -0.09 0.11 18 1 0.00 0.00 0.00 -0.05 0.33 0.04 0.07 -0.48 -0.05 19 1 0.00 0.00 -0.01 0.04 -0.04 0.06 -0.06 0.07 -0.11 20 1 0.00 0.00 -0.01 -0.04 -0.04 -0.06 0.06 0.07 0.11 21 1 0.00 0.00 0.00 0.05 0.33 -0.04 -0.08 -0.53 0.06 22 1 0.00 0.00 0.01 0.03 -0.16 -0.43 0.02 -0.12 -0.33 23 1 0.00 0.00 0.00 0.35 -0.12 -0.14 0.15 -0.05 -0.06 58 59 60 A A A Frequencies -- 2738.7511 2742.7932 2748.2520 Red. masses -- 1.0475 1.0707 1.0742 Frc consts -- 4.6291 4.7455 4.7804 IR Inten -- 38.9812 9.7861 204.8476 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 -0.01 0.01 -0.02 0.04 -0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.02 -0.03 0.03 -0.06 0.13 -0.13 0.21 -0.43 0.44 7 1 -0.01 -0.01 -0.02 -0.07 -0.13 -0.13 -0.21 -0.42 -0.43 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 11 6 0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 16 1 0.04 0.19 -0.52 -0.01 -0.04 0.12 0.00 -0.01 0.04 17 1 -0.36 -0.13 0.15 0.08 0.03 -0.04 -0.02 -0.01 0.01 18 1 -0.03 0.23 0.02 -0.09 0.63 0.07 0.04 -0.28 -0.03 19 1 0.01 -0.01 0.01 0.06 -0.08 0.11 -0.02 0.02 -0.03 20 1 -0.01 -0.01 -0.01 0.06 0.07 0.11 0.02 0.02 0.03 21 1 -0.02 -0.10 0.01 -0.09 -0.63 0.07 -0.04 -0.28 0.03 22 1 0.03 -0.16 -0.45 -0.01 0.04 0.12 0.00 -0.01 -0.03 23 1 -0.42 0.15 0.18 0.08 -0.03 -0.04 0.02 -0.01 -0.01 61 62 63 A A A Frequencies -- 2754.8781 2758.5244 2769.1209 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8342 4.7975 4.8702 IR Inten -- 198.1304 65.6858 57.0913 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 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.21 -0.43 0.45 -0.01 0.02 -0.02 0.04 -0.09 0.09 7 1 0.21 0.44 0.45 0.01 0.02 0.02 0.04 0.09 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 0.02 -0.02 0.04 14 6 -0.01 0.00 -0.01 0.02 0.03 0.04 0.02 0.02 0.04 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 16 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 17 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 18 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 -0.03 0.18 0.02 19 1 0.08 -0.09 0.14 0.28 -0.34 0.52 -0.28 0.33 -0.50 20 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 -0.28 -0.33 -0.51 21 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 -0.03 -0.18 0.02 22 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.01 0.04 23 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.960431668.789021815.03795 X 0.99938 -0.00003 0.03515 Y 0.00003 1.00000 -0.00009 Z -0.03515 0.00010 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95327 1.08147 0.99433 1 imaginary frequencies ignored. Zero-point vibrational energy 469026.2 (Joules/Mol) 112.09996 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.42 228.18 262.55 293.46 (Kelvin) 323.25 368.77 516.99 656.45 758.45 769.74 819.93 1000.91 1106.58 1119.66 1134.68 1185.63 1238.46 1240.48 1340.52 1360.45 1379.03 1395.66 1427.83 1435.01 1447.91 1491.67 1501.65 1509.82 1531.82 1570.64 1599.50 1641.18 1642.61 1679.62 1688.46 1712.67 1715.41 1728.59 1827.23 1837.22 1849.30 1852.26 1873.06 1878.22 1935.80 2006.73 2074.13 2240.97 2312.77 3817.38 3828.91 3849.48 3883.94 3937.98 3940.21 3940.45 3946.26 3954.12 3963.65 3968.90 3984.14 Zero-point correction= 0.178643 (Hartree/Particle) Thermal correction to Energy= 0.188160 Thermal correction to Enthalpy= 0.189105 Thermal correction to Gibbs Free Energy= 0.144098 Sum of electronic and zero-point Energies= 0.172489 Sum of electronic and thermal Energies= 0.182007 Sum of electronic and thermal Enthalpies= 0.182951 Sum of electronic and thermal Free Energies= 0.137944 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.295 31.695 24.341 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.984 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.687 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.524587D-66 -66.280182 -152.615760 Total V=0 0.775465D+16 15.889562 36.587069 Vib (Bot) 0.118829D-79 -79.925078 -184.034294 Vib (Bot) 1 0.267350D+01 0.427079 0.983387 Vib (Bot) 2 0.160015D+01 0.204160 0.470096 Vib (Bot) 3 0.127528D+01 0.105605 0.243165 Vib (Bot) 4 0.109972D+01 0.041281 0.095054 Vib (Bot) 5 0.976105D+00 -0.010504 -0.024185 Vib (Bot) 6 0.878671D+00 -0.056174 -0.129344 Vib (Bot) 7 0.759173D+00 -0.119659 -0.275525 Vib (Bot) 8 0.510326D+00 -0.292152 -0.672705 Vib (Bot) 9 0.373940D+00 -0.427198 -0.983660 Vib (Bot) 10 0.304189D+00 -0.516856 -1.190105 Vib (Bot) 11 0.297542D+00 -0.526452 -1.212200 Vib (Bot) 12 0.270096D+00 -0.568482 -1.308978 Vib (V=0) 0.175657D+03 2.244666 5.168535 Vib (V=0) 1 0.321985D+01 0.507836 1.169335 Vib (V=0) 2 0.217645D+01 0.337748 0.777694 Vib (V=0) 3 0.186979D+01 0.271794 0.625828 Vib (V=0) 4 0.170805D+01 0.232500 0.535351 Vib (V=0) 5 0.159671D+01 0.203227 0.467947 Vib (V=0) 6 0.151097D+01 0.179256 0.412753 Vib (V=0) 7 0.140903D+01 0.148922 0.342905 Vib (V=0) 8 0.121445D+01 0.084378 0.194288 Vib (V=0) 9 0.112436D+01 0.050907 0.117218 Vib (V=0) 10 0.108526D+01 0.035534 0.081821 Vib (V=0) 11 0.108183D+01 0.034161 0.078658 Vib (V=0) 12 0.106829D+01 0.028689 0.066058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598848D+06 5.777317 13.302763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005200 -0.000001261 0.000003302 2 6 0.000068192 -0.000018724 -0.000042007 3 6 0.000046071 0.000008622 -0.000030670 4 1 0.000000755 0.000000156 0.000001891 5 1 -0.000001487 -0.000000069 -0.000002655 6 1 0.000003245 0.000009543 0.000000098 7 1 -0.000008842 -0.000005834 0.000009263 8 8 0.000006381 0.000007817 -0.000004659 9 8 -0.000003756 -0.000006012 -0.000001523 10 6 -0.000000121 -0.000019474 0.000000408 11 6 0.000015207 -0.000000324 0.000010000 12 6 -0.000069913 -0.000004866 0.000034423 13 6 0.000002018 -0.000036872 -0.000018579 14 6 0.000000894 0.000029222 -0.000007452 15 6 -0.000065041 0.000037396 0.000063304 16 1 -0.000008990 -0.000000351 -0.000012808 17 1 0.000003270 -0.000000005 0.000000677 18 1 -0.000001889 0.000006011 -0.000002527 19 1 0.000003316 -0.000001801 -0.000000454 20 1 0.000000494 0.000001329 0.000000963 21 1 0.000005673 -0.000003668 -0.000002460 22 1 0.000000907 0.000002272 0.000000562 23 1 -0.000001585 -0.000003106 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069913 RMS 0.000020811 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048432 RMS 0.000007274 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08287 0.00089 0.00188 0.00316 0.00491 Eigenvalues --- 0.00729 0.00934 0.00962 0.01165 0.01356 Eigenvalues --- 0.01614 0.01670 0.01839 0.01918 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02979 0.03098 Eigenvalues --- 0.03492 0.04362 0.04843 0.04961 0.05101 Eigenvalues --- 0.05180 0.05634 0.05700 0.06459 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08931 0.09795 Eigenvalues --- 0.10226 0.10383 0.10813 0.12702 0.18945 Eigenvalues --- 0.21059 0.21957 0.22517 0.23478 0.23880 Eigenvalues --- 0.24785 0.25145 0.25175 0.26386 0.26527 Eigenvalues --- 0.26808 0.27565 0.28173 0.29422 0.30625 Eigenvalues --- 0.31882 0.32373 0.33756 0.35919 0.41914 Eigenvalues --- 0.48641 0.50821 0.57497 Eigenvectors required to have negative eigenvalues: R11 R8 D10 R12 D13 1 -0.52445 -0.49026 0.19384 -0.18596 0.18276 D8 D28 R14 D9 R5 1 -0.17295 -0.17246 -0.16267 -0.15873 0.15554 Angle between quadratic step and forces= 90.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028336 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 0.00000 0.00000 -0.00001 -0.00001 2.07332 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74597 0.00000 0.00000 -0.00007 -0.00007 2.74590 R4 2.74586 0.00000 0.00000 0.00004 0.00004 2.74589 R5 2.64422 0.00000 0.00000 0.00018 0.00018 2.64440 R6 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R7 2.66738 0.00000 0.00000 -0.00012 -0.00012 2.66726 R8 4.04668 0.00005 0.00000 0.00116 0.00116 4.04784 R9 2.02806 0.00000 0.00000 0.00007 0.00007 2.02812 R10 2.66713 0.00000 0.00000 0.00013 0.00013 2.66726 R11 4.04972 0.00005 0.00000 -0.00186 -0.00186 4.04786 R12 4.45807 0.00002 0.00000 0.00066 0.00066 4.45872 R13 4.40012 0.00001 0.00000 0.00141 0.00141 4.40153 R14 4.45937 0.00001 0.00000 -0.00064 -0.00064 4.45873 R15 2.91505 0.00000 0.00000 -0.00003 -0.00003 2.91502 R16 2.85369 0.00001 0.00000 -0.00001 -0.00001 2.85367 R17 2.08942 0.00001 0.00000 0.00004 0.00004 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.85369 -0.00002 0.00000 -0.00002 -0.00002 2.85367 R20 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R21 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R22 2.62341 -0.00001 0.00000 0.00019 0.00019 2.62360 R23 2.05831 -0.00001 0.00000 0.00002 0.00002 2.05833 R24 2.66072 0.00003 0.00000 -0.00009 -0.00009 2.66063 R25 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R26 2.62354 -0.00001 0.00000 0.00006 0.00006 2.62360 R27 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R28 2.05839 0.00000 0.00000 -0.00005 -0.00005 2.05833 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A3 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A4 1.89735 0.00000 0.00000 0.00006 0.00006 1.89741 A5 1.89746 0.00000 0.00000 -0.00005 -0.00005 1.89741 A6 1.85877 0.00000 0.00000 -0.00003 -0.00003 1.85873 A7 2.29939 0.00001 0.00000 0.00015 0.00015 2.29953 A8 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A9 1.88278 0.00000 0.00000 -0.00023 -0.00023 1.88255 A10 1.94732 0.00000 0.00000 0.00001 0.00001 1.94733 A11 1.77873 0.00001 0.00000 0.00014 0.00014 1.77887 A12 2.29981 0.00001 0.00000 -0.00027 -0.00027 2.29954 A13 1.90633 0.00000 0.00000 -0.00014 -0.00014 1.90620 A14 1.88232 0.00000 0.00000 0.00022 0.00022 1.88254 A15 1.94749 0.00000 0.00000 -0.00016 -0.00016 1.94733 A16 1.77859 0.00001 0.00000 0.00028 0.00028 1.77887 A17 1.77890 0.00001 0.00000 -0.00003 -0.00003 1.77888 A18 0.96202 0.00000 0.00000 -0.00021 -0.00021 0.96181 A19 1.86974 0.00000 0.00000 0.00003 0.00003 1.86977 A20 1.86973 0.00000 0.00000 0.00004 0.00004 1.86977 A21 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A22 1.92715 0.00000 0.00000 -0.00002 -0.00002 1.92713 A23 1.90609 0.00000 0.00000 -0.00004 -0.00004 1.90605 A24 1.93887 0.00000 0.00000 0.00008 0.00008 1.93894 A25 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A26 1.83859 0.00000 0.00000 -0.00003 -0.00003 1.83855 A27 1.96892 0.00001 0.00000 -0.00002 -0.00002 1.96889 A28 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A29 1.92715 0.00000 0.00000 -0.00002 -0.00002 1.92713 A30 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A31 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A32 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A33 1.66191 0.00000 0.00000 0.00038 0.00038 1.66229 A34 1.70195 0.00000 0.00000 0.00032 0.00032 1.70227 A35 1.71229 0.00000 0.00000 -0.00001 -0.00001 1.71228 A36 1.49326 0.00000 0.00000 0.00022 0.00022 1.49348 A37 2.16416 0.00000 0.00000 0.00043 0.00043 2.16459 A38 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A39 2.09461 0.00000 0.00000 -0.00012 -0.00012 2.09450 A40 2.01608 0.00000 0.00000 -0.00006 -0.00006 2.01603 A41 2.09666 0.00000 0.00000 -0.00011 -0.00011 2.09655 A42 2.06030 0.00000 0.00000 -0.00006 -0.00006 2.06025 A43 2.10995 0.00000 0.00000 -0.00004 -0.00004 2.10991 A44 2.09687 0.00000 0.00000 0.00009 0.00009 2.09696 A45 2.06024 0.00000 0.00000 0.00001 0.00001 2.06024 A46 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A47 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A48 1.66233 0.00000 0.00000 -0.00003 -0.00003 1.66230 A49 1.70263 0.00000 0.00000 -0.00035 -0.00035 1.70227 A50 1.71225 0.00000 0.00000 0.00002 0.00002 1.71227 A51 1.49334 0.00000 0.00000 0.00014 0.00014 1.49348 A52 2.16506 0.00000 0.00000 -0.00046 -0.00046 2.16460 A53 1.38997 0.00000 0.00000 0.00000 0.00000 1.38996 A54 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A55 2.01594 0.00000 0.00000 0.00008 0.00008 2.01603 A56 2.09649 0.00000 0.00000 0.00006 0.00006 2.09655 A57 1.69744 0.00000 0.00000 -0.00023 -0.00023 1.69721 D1 -2.17500 0.00000 0.00000 -0.00051 -0.00051 -2.17551 D2 1.88952 0.00000 0.00000 -0.00056 -0.00056 1.88896 D3 -0.15215 0.00000 0.00000 -0.00051 -0.00051 -0.15266 D4 2.17533 0.00000 0.00000 0.00018 0.00018 2.17551 D5 -1.88911 0.00000 0.00000 0.00015 0.00015 -1.88896 D6 0.15248 0.00000 0.00000 0.00018 0.00018 0.15266 D7 -0.00105 0.00000 0.00000 0.00104 0.00104 -0.00001 D8 2.55569 0.00001 0.00000 -0.00018 -0.00018 2.55551 D9 -1.80784 0.00002 0.00000 0.00019 0.00019 -1.80766 D10 -2.55618 -0.00001 0.00000 0.00066 0.00066 -2.55552 D11 0.00056 0.00000 0.00000 -0.00055 -0.00055 0.00000 D12 1.92021 0.00001 0.00000 -0.00019 -0.00019 1.92002 D13 1.80705 -0.00002 0.00000 0.00059 0.00059 1.80764 D14 -1.91940 -0.00001 0.00000 -0.00062 -0.00062 -1.92002 D15 0.00026 0.00000 0.00000 -0.00025 -0.00025 0.00000 D16 1.22446 -0.00001 0.00000 -0.00043 -0.00043 1.22403 D17 -2.51388 -0.00001 0.00000 -0.00004 -0.00004 -2.51392 D18 -0.09673 0.00000 0.00000 0.00022 0.00022 -0.09651 D19 -2.77825 -0.00001 0.00000 -0.00012 -0.00012 -2.77837 D20 1.89186 0.00000 0.00000 0.00004 0.00004 1.89190 D21 -1.11709 0.00000 0.00000 0.00031 0.00031 -1.11679 D22 0.99909 0.00000 0.00000 0.00024 0.00024 0.99933 D23 3.12872 0.00000 0.00000 0.00022 0.00022 3.12894 D24 -3.12295 0.00000 0.00000 0.00030 0.00030 -3.12265 D25 -1.00677 0.00000 0.00000 0.00023 0.00023 -1.00654 D26 1.12286 0.00000 0.00000 0.00021 0.00021 1.12307 D27 0.09584 0.00000 0.00000 0.00066 0.00066 0.09650 D28 2.77871 0.00001 0.00000 -0.00034 -0.00034 2.77838 D29 -1.89223 0.00000 0.00000 0.00033 0.00033 -1.89190 D30 1.11660 0.00000 0.00000 0.00018 0.00018 1.11678 D31 -0.99950 0.00000 0.00000 0.00016 0.00016 -0.99934 D32 -3.12915 0.00000 0.00000 0.00020 0.00020 -3.12894 D33 3.12241 0.00000 0.00000 0.00024 0.00024 3.12265 D34 1.00631 0.00000 0.00000 0.00022 0.00022 1.00653 D35 -1.12333 0.00000 0.00000 0.00026 0.00026 -1.12308 D36 0.28341 0.00000 0.00000 0.00014 0.00014 0.28356 D37 2.44008 0.00000 0.00000 0.00009 0.00009 2.44017 D38 -1.75777 0.00000 0.00000 0.00009 0.00009 -1.75768 D39 0.44039 0.00001 0.00000 0.00009 0.00009 0.44048 D40 -0.39396 0.00000 0.00000 -0.00019 -0.00019 -0.39415 D41 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D42 2.08855 0.00000 0.00000 -0.00024 -0.00024 2.08831 D43 -2.18087 0.00000 0.00000 -0.00023 -0.00023 -2.18110 D44 2.18127 0.00000 0.00000 -0.00015 -0.00015 2.18111 D45 -2.01362 0.00000 0.00000 -0.00015 -0.00015 -2.01377 D46 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D47 -2.08808 0.00000 0.00000 -0.00023 -0.00023 -2.08830 D48 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D49 2.01398 0.00000 0.00000 -0.00021 -0.00021 2.01377 D50 1.18918 0.00000 0.00000 -0.00034 -0.00034 1.18885 D51 1.63038 0.00000 0.00000 -0.00036 -0.00036 1.63001 D52 -0.58852 0.00000 0.00000 0.00010 0.00010 -0.58842 D53 2.96201 0.00000 0.00000 -0.00031 -0.00031 2.96170 D54 -0.98543 0.00000 0.00000 -0.00038 -0.00038 -0.98582 D55 -0.54424 0.00000 0.00000 -0.00041 -0.00041 -0.54465 D56 -2.76314 0.00000 0.00000 0.00005 0.00005 -2.76309 D57 0.78739 0.00000 0.00000 -0.00036 -0.00036 0.78703 D58 -2.98995 0.00000 0.00000 -0.00038 -0.00038 -2.99033 D59 -2.54876 0.00000 0.00000 -0.00041 -0.00041 -2.54917 D60 1.51553 0.00000 0.00000 0.00005 0.00005 1.51558 D61 -1.21713 0.00000 0.00000 -0.00035 -0.00035 -1.21749 D62 -1.64266 0.00000 0.00000 0.00024 0.00024 -1.64241 D63 0.55535 0.00000 0.00000 0.00030 0.00030 0.55565 D64 2.58473 0.00000 0.00000 0.00031 0.00031 2.58504 D65 -1.18866 0.00000 0.00000 -0.00018 -0.00018 -1.18885 D66 -1.62978 0.00000 0.00000 -0.00023 -0.00023 -1.63001 D67 0.58802 0.00000 0.00000 0.00040 0.00040 0.58842 D68 -2.96134 0.00000 0.00000 -0.00035 -0.00035 -2.96169 D69 2.99053 0.00000 0.00000 -0.00019 -0.00019 2.99034 D70 2.54941 0.00000 0.00000 -0.00024 -0.00024 2.54917 D71 -1.51597 0.00000 0.00000 0.00039 0.00039 -1.51559 D72 1.21785 0.00000 0.00000 -0.00036 -0.00036 1.21749 D73 0.98604 0.00000 0.00000 -0.00022 -0.00022 0.98582 D74 0.54492 0.00000 0.00000 -0.00027 -0.00027 0.54465 D75 2.76272 0.00000 0.00000 0.00036 0.00036 2.76308 D76 -0.78664 0.00000 0.00000 -0.00039 -0.00039 -0.78703 D77 1.13603 0.00000 0.00000 0.00023 0.00023 1.13626 D78 -1.81417 0.00000 0.00000 0.00022 0.00022 -1.81394 D79 1.23837 0.00001 0.00000 0.00018 0.00018 1.23854 D80 -1.71183 0.00000 0.00000 0.00017 0.00017 -1.71166 D81 -0.61798 0.00000 0.00000 -0.00039 -0.00039 -0.61837 D82 2.71501 0.00000 0.00000 -0.00039 -0.00039 2.71462 D83 2.95024 0.00000 0.00000 0.00038 0.00038 2.95062 D84 0.00004 0.00000 0.00000 0.00038 0.00038 0.00042 D85 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D86 -2.95177 0.00000 0.00000 0.00009 0.00009 -2.95168 D87 2.95146 0.00000 0.00000 0.00021 0.00021 2.95167 D88 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D89 -1.13643 0.00000 0.00000 0.00017 0.00017 -1.13626 D90 -1.23862 0.00000 0.00000 0.00008 0.00008 -1.23855 D91 0.61845 -0.00001 0.00000 -0.00008 -0.00008 0.61837 D92 -2.95098 0.00000 0.00000 0.00035 0.00035 -2.95063 D93 1.81363 0.00000 0.00000 0.00031 0.00031 1.81394 D94 1.71144 0.00000 0.00000 0.00022 0.00022 1.71165 D95 -2.71467 -0.00001 0.00000 0.00006 0.00006 -2.71461 D96 -0.00092 0.00000 0.00000 0.00049 0.00049 -0.00043 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy= 1.841638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.453 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3993 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4115 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1414 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4114 -DE/DX = 0.0 ! ! R11 R(3,12) 2.143 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3591 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3284 -DE/DX = 0.0 ! ! R14 R(7,12) 2.3598 -DE/DX = 0.0 ! ! R15 R(10,11) 1.5426 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5101 -DE/DX = 0.0 ! ! R17 R(10,16) 1.1057 -DE/DX = 0.0 ! ! R18 R(10,23) 1.1113 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5101 -DE/DX = 0.0 ! ! R20 R(11,17) 1.1113 -DE/DX = 0.0 ! ! R21 R(11,22) 1.1057 -DE/DX = 0.0 ! ! R22 R(12,13) 1.3882 -DE/DX = 0.0 ! ! R23 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R24 R(13,14) 1.408 -DE/DX = 0.0 ! ! R25 R(13,19) 1.086 -DE/DX = 0.0 ! ! R26 R(14,15) 1.3883 -DE/DX = 0.0 ! ! R27 R(14,20) 1.086 -DE/DX = 0.0 ! ! R28 R(15,21) 1.0893 -DE/DX = 0.0 ! ! A1 A(4,1,5) 116.3556 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.0659 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.0656 -DE/DX = 0.0 ! ! A4 A(5,1,8) 108.7103 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.7167 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4995 -DE/DX = 0.0 ! ! A7 A(3,2,6) 131.7451 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2152 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.8754 -DE/DX = 0.0 ! ! A10 A(6,2,9) 111.573 -DE/DX = 0.0 ! ! A11 A(9,2,15) 101.9135 -DE/DX = 0.0 ! ! A12 A(2,3,7) 131.7695 -DE/DX = 0.0 ! ! A13 A(2,3,8) 109.2249 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.8492 -DE/DX = 0.0 ! ! A15 A(7,3,8) 111.5828 -DE/DX = 0.0 ! ! A16 A(8,3,12) 101.9056 -DE/DX = 0.0 ! ! A17 A(2,6,16) 101.9237 -DE/DX = 0.0 ! ! A18 A(15,6,16) 55.1197 -DE/DX = 0.0 ! ! A19 A(1,8,3) 107.1282 -DE/DX = 0.0 ! ! A20 A(1,9,2) 107.1278 -DE/DX = 0.0 ! ! A21 A(11,10,15) 112.8086 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.4173 -DE/DX = 0.0 ! ! A23 A(11,10,23) 109.2108 -DE/DX = 0.0 ! ! A24 A(15,10,16) 111.0889 -DE/DX = 0.0 ! ! A25 A(15,10,23) 107.644 -DE/DX = 0.0 ! ! A26 A(16,10,23) 105.3432 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.8106 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.2079 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.4174 -DE/DX = 0.0 ! ! A30 A(12,11,17) 107.6432 -DE/DX = 0.0 ! ! A31 A(12,11,22) 111.0926 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3405 -DE/DX = 0.0 ! ! A33 A(3,12,11) 95.2207 -DE/DX = 0.0 ! ! A34 A(3,12,13) 97.5145 -DE/DX = 0.0 ! ! A35 A(3,12,18) 98.1067 -DE/DX = 0.0 ! ! A36 A(7,12,11) 85.5576 -DE/DX = 0.0 ! ! A37 A(7,12,13) 123.997 -DE/DX = 0.0 ! ! A38 A(7,12,18) 79.639 -DE/DX = 0.0 ! ! A39 A(11,12,13) 120.0124 -DE/DX = 0.0 ! ! A40 A(11,12,18) 115.5131 -DE/DX = 0.0 ! ! A41 A(13,12,18) 120.13 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.0467 -DE/DX = 0.0 ! ! A43 A(12,13,19) 120.8911 -DE/DX = 0.0 ! ! A44 A(14,13,19) 120.1416 -DE/DX = 0.0 ! ! A45 A(13,14,15) 118.0428 -DE/DX = 0.0 ! ! A46 A(13,14,20) 120.1446 -DE/DX = 0.0 ! ! A47 A(15,14,20) 120.8906 -DE/DX = 0.0 ! ! A48 A(2,15,10) 95.2443 -DE/DX = 0.0 ! ! A49 A(2,15,14) 97.5534 -DE/DX = 0.0 ! ! A50 A(2,15,21) 98.1049 -DE/DX = 0.0 ! ! A51 A(6,15,10) 85.5622 -DE/DX = 0.0 ! ! A52 A(6,15,14) 124.0486 -DE/DX = 0.0 ! ! A53 A(6,15,21) 79.6392 -DE/DX = 0.0 ! ! A54 A(10,15,14) 120.0054 -DE/DX = 0.0 ! ! A55 A(10,15,21) 115.5049 -DE/DX = 0.0 ! ! A56 A(14,15,21) 120.1199 -DE/DX = 0.0 ! ! A57 A(6,16,10) 97.2561 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -124.6183 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 108.2613 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -8.7175 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 124.6375 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -108.2381 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 8.7365 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) -0.0601 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 146.4301 -DE/DX = 0.0 ! ! D9 D(6,2,3,12) -103.5817 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -146.4582 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.032 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 110.0202 -DE/DX = 0.0 ! ! D13 D(15,2,3,7) 103.5363 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.9735 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0147 -DE/DX = 0.0 ! ! D16 D(3,2,6,16) 70.1565 -DE/DX = 0.0 ! ! D17 D(9,2,6,16) -144.0345 -DE/DX = 0.0 ! ! D18 D(3,2,9,1) -5.5425 -DE/DX = 0.0 ! ! D19 D(6,2,9,1) -159.182 -DE/DX = 0.0 ! ! D20 D(15,2,9,1) 108.3954 -DE/DX = 0.0 ! ! D21 D(3,2,15,10) -64.0047 -DE/DX = 0.0 ! ! D22 D(3,2,15,14) 57.2438 -DE/DX = 0.0 ! ! D23 D(3,2,15,21) 179.2624 -DE/DX = 0.0 ! ! D24 D(9,2,15,10) -178.932 -DE/DX = 0.0 ! ! D25 D(9,2,15,14) -57.6835 -DE/DX = 0.0 ! ! D26 D(9,2,15,21) 64.3351 -DE/DX = 0.0 ! ! D27 D(2,3,8,1) 5.4915 -DE/DX = 0.0 ! ! D28 D(7,3,8,1) 159.2086 -DE/DX = 0.0 ! ! D29 D(12,3,8,1) -108.4169 -DE/DX = 0.0 ! ! D30 D(2,3,12,11) 63.9763 -DE/DX = 0.0 ! ! D31 D(2,3,12,13) -57.2671 -DE/DX = 0.0 ! ! D32 D(2,3,12,18) -179.2869 -DE/DX = 0.0 ! ! D33 D(8,3,12,11) 178.9009 -DE/DX = 0.0 ! ! D34 D(8,3,12,13) 57.6575 -DE/DX = 0.0 ! ! D35 D(8,3,12,18) -64.3623 -DE/DX = 0.0 ! ! D36 D(16,6,15,10) 16.2384 -DE/DX = 0.0 ! ! D37 D(16,6,15,14) 139.8062 -DE/DX = 0.0 ! ! D38 D(16,6,15,21) -100.7128 -DE/DX = 0.0 ! ! D39 D(2,6,16,10) 25.2326 -DE/DX = 0.0 ! ! D40 D(15,6,16,10) -22.5723 -DE/DX = 0.0 ! ! D41 D(15,10,11,12) 0.0146 -DE/DX = 0.0 ! ! D42 D(15,10,11,17) 119.6654 -DE/DX = 0.0 ! ! D43 D(15,10,11,22) -124.9548 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) 124.9774 -DE/DX = 0.0 ! ! D45 D(16,10,11,17) -115.3718 -DE/DX = 0.0 ! ! D46 D(16,10,11,22) 0.008 -DE/DX = 0.0 ! ! D47 D(23,10,11,12) -119.6379 -DE/DX = 0.0 ! ! D48 D(23,10,11,17) 0.0129 -DE/DX = 0.0 ! ! D49 D(23,10,11,22) 115.3927 -DE/DX = 0.0 ! ! D50 D(11,10,15,2) 68.1352 -DE/DX = 0.0 ! ! D51 D(11,10,15,6) 93.4137 -DE/DX = 0.0 ! ! D52 D(11,10,15,14) -33.7198 -DE/DX = 0.0 ! ! D53 D(11,10,15,21) 169.7105 -DE/DX = 0.0 ! ! D54 D(16,10,15,2) -56.4612 -DE/DX = 0.0 ! ! D55 D(16,10,15,6) -31.1828 -DE/DX = 0.0 ! ! D56 D(16,10,15,14) -158.3162 -DE/DX = 0.0 ! ! D57 D(16,10,15,21) 45.1141 -DE/DX = 0.0 ! ! D58 D(23,10,15,2) -171.3117 -DE/DX = 0.0 ! ! D59 D(23,10,15,6) -146.0333 -DE/DX = 0.0 ! ! D60 D(23,10,15,14) 86.8332 -DE/DX = 0.0 ! ! D61 D(23,10,15,21) -69.7364 -DE/DX = 0.0 ! ! D62 D(11,10,16,6) -94.1172 -DE/DX = 0.0 ! ! D63 D(15,10,16,6) 31.8191 -DE/DX = 0.0 ! ! D64 D(23,10,16,6) 148.094 -DE/DX = 0.0 ! ! D65 D(10,11,12,3) -68.1053 -DE/DX = 0.0 ! ! D66 D(10,11,12,7) -93.3795 -DE/DX = 0.0 ! ! D67 D(10,11,12,13) 33.6911 -DE/DX = 0.0 ! ! D68 D(10,11,12,18) -169.6723 -DE/DX = 0.0 ! ! D69 D(17,11,12,3) 171.3446 -DE/DX = 0.0 ! ! D70 D(17,11,12,7) 146.0704 -DE/DX = 0.0 ! ! D71 D(17,11,12,13) -86.8589 -DE/DX = 0.0 ! ! D72 D(17,11,12,18) 69.7776 -DE/DX = 0.0 ! ! D73 D(22,11,12,3) 56.4957 -DE/DX = 0.0 ! ! D74 D(22,11,12,7) 31.2215 -DE/DX = 0.0 ! ! D75 D(22,11,12,13) 158.2921 -DE/DX = 0.0 ! ! D76 D(22,11,12,18) -45.0713 -DE/DX = 0.0 ! ! D77 D(3,12,13,14) 65.0897 -DE/DX = 0.0 ! ! D78 D(3,12,13,19) -103.9442 -DE/DX = 0.0 ! ! D79 D(7,12,13,14) 70.9532 -DE/DX = 0.0 ! ! D80 D(7,12,13,19) -98.0807 -DE/DX = 0.0 ! ! D81 D(11,12,13,14) -35.4076 -DE/DX = 0.0 ! ! D82 D(11,12,13,19) 155.5586 -DE/DX = 0.0 ! ! D83 D(18,12,13,14) 169.0363 -DE/DX = 0.0 ! ! D84 D(18,12,13,19) 0.0024 -DE/DX = 0.0 ! ! D85 D(12,13,14,15) -0.0129 -DE/DX = 0.0 ! ! D86 D(12,13,14,20) -169.1239 -DE/DX = 0.0 ! ! D87 D(19,13,14,15) 169.1063 -DE/DX = 0.0 ! ! D88 D(19,13,14,20) -0.0048 -DE/DX = 0.0 ! ! D89 D(13,14,15,2) -65.1126 -DE/DX = 0.0 ! ! D90 D(13,14,15,6) -70.968 -DE/DX = 0.0 ! ! D91 D(13,14,15,10) 35.4347 -DE/DX = 0.0 ! ! D92 D(13,14,15,21) -169.0787 -DE/DX = 0.0 ! ! D93 D(20,14,15,2) 103.9135 -DE/DX = 0.0 ! ! D94 D(20,14,15,6) 98.0581 -DE/DX = 0.0 ! ! D95 D(20,14,15,10) -155.5392 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 29 17:39:06 2016.