Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8124. 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 08-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63164 0.69928 -0.95967 H 0.26103 1.44592 -1.63383 C 0.63058 -0.68217 -0.97589 H 0.24547 -1.41649 -1.65428 O 1.73998 -1.1667 -0.2519 O 1.74872 1.1627 -0.23029 C 2.41077 -0.00926 0.31856 H 2.26274 -0.01954 1.40625 H 3.45054 -0.00985 -0.03163 C -0.99547 1.36114 0.32155 H -0.83129 2.43388 0.21869 C -0.5833 0.6975 1.4498 H -0.07693 1.21593 2.25875 C -0.59643 -0.72933 1.43733 H -0.09814 -1.27039 2.2367 C -1.02486 -1.36664 0.30123 H -0.87532 -2.43867 0.17588 C -2.0737 0.78589 -0.56469 H -1.99774 1.18094 -1.59465 H -3.04964 1.15484 -0.18069 C -2.08612 -0.7559 -0.58049 H -2.0079 -1.13094 -1.61785 H -3.07115 -1.11672 -0.21221 Add virtual bond connecting atoms C10 and C1 Dist= 4.11D+00. Add virtual bond connecting atoms C10 and H2 Dist= 4.40D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and H4 Dist= 4.41D+00. Add virtual bond connecting atoms H19 and H2 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3815 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4123 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1742 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.3258 calculate D2E/DX2 analytically ! ! R6 R(2,19) 2.2746 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0713 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4106 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3324 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4543 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4536 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.3723 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.5096 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0861 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.4269 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.3713 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0897 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5089 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1118 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5419 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1058 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.1118 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 133.5313 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.6953 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.5592 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 108.1043 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 100.8196 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 104.556 calculate D2E/DX2 analytically ! ! A7 A(10,2,19) 56.275 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 133.8759 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 109.6845 calculate D2E/DX2 analytically ! ! A10 A(1,3,16) 107.7496 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 111.8565 calculate D2E/DX2 analytically ! ! A12 A(5,3,16) 100.7772 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 106.9005 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 106.899 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.4679 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.6028 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.1484 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.678 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.1523 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3615 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 97.5422 calculate D2E/DX2 analytically ! ! A22 A(1,10,12) 96.4589 calculate D2E/DX2 analytically ! ! A23 A(1,10,18) 94.1619 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 78.6638 calculate D2E/DX2 analytically ! ! A25 A(2,10,12) 123.1319 calculate D2E/DX2 analytically ! ! A26 A(2,10,18) 84.6173 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.5463 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 115.2882 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 120.8572 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.437 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.2681 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.2161 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.1684 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.3485 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.4325 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 95.812 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 97.8191 calculate D2E/DX2 analytically ! ! A38 A(3,16,21) 93.6749 calculate D2E/DX2 analytically ! ! A39 A(4,16,14) 122.302 calculate D2E/DX2 analytically ! ! A40 A(4,16,17) 78.9176 calculate D2E/DX2 analytically ! ! A41 A(4,16,21) 84.3644 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 120.6419 calculate D2E/DX2 analytically ! ! A43 A(14,16,21) 121.0485 calculate D2E/DX2 analytically ! ! A44 A(17,16,21) 115.3102 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 111.2003 calculate D2E/DX2 analytically ! ! A46 A(10,18,20) 107.3229 calculate D2E/DX2 analytically ! ! A47 A(10,18,21) 113.1289 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 105.2757 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 110.3801 calculate D2E/DX2 analytically ! ! A50 A(20,18,21) 109.1651 calculate D2E/DX2 analytically ! ! A51 A(2,19,18) 97.2316 calculate D2E/DX2 analytically ! ! A52 A(16,21,18) 113.1457 calculate D2E/DX2 analytically ! ! A53 A(16,21,22) 111.1702 calculate D2E/DX2 analytically ! ! A54 A(16,21,23) 107.3512 calculate D2E/DX2 analytically ! ! A55 A(18,21,22) 110.3747 calculate D2E/DX2 analytically ! ! A56 A(18,21,23) 109.1626 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 105.2685 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 65.5764 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) -143.3864 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -1.3378 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) 151.8494 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) -99.304 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -152.816 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 0.3712 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) 109.2178 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) 98.1734 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,5) -108.6394 calculate D2E/DX2 analytically ! ! D11 D(10,1,3,16) 0.2072 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,7) -162.7227 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -4.5972 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,7) 109.2091 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,11) 179.4846 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,12) 57.416 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,18) -64.3047 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,11) 64.5821 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,12) -57.4864 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,18) -179.2072 calculate D2E/DX2 analytically ! ! D21 D(19,2,10,11) -101.0781 calculate D2E/DX2 analytically ! ! D22 D(19,2,10,12) 139.7037 calculate D2E/DX2 analytically ! ! D23 D(19,2,10,18) 16.0827 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,18) 28.6719 calculate D2E/DX2 analytically ! ! D25 D(10,2,19,18) -22.3063 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 4.0082 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,7) 163.5002 calculate D2E/DX2 analytically ! ! D28 D(16,3,5,7) -109.4256 calculate D2E/DX2 analytically ! ! D29 D(1,3,16,14) -57.7528 calculate D2E/DX2 analytically ! ! D30 D(1,3,16,17) -179.8319 calculate D2E/DX2 analytically ! ! D31 D(1,3,16,21) 63.985 calculate D2E/DX2 analytically ! ! D32 D(5,3,16,14) 57.1421 calculate D2E/DX2 analytically ! ! D33 D(5,3,16,17) -64.937 calculate D2E/DX2 analytically ! ! D34 D(5,3,16,21) 178.88 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,6) -6.6727 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,8) 110.1902 calculate D2E/DX2 analytically ! ! D37 D(3,5,7,9) -122.6983 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,5) 6.889 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,8) -109.9237 calculate D2E/DX2 analytically ! ! D40 D(1,6,7,9) 122.912 calculate D2E/DX2 analytically ! ! D41 D(1,10,12,13) 102.0256 calculate D2E/DX2 analytically ! ! D42 D(1,10,12,14) -66.0015 calculate D2E/DX2 analytically ! ! D43 D(2,10,12,13) 95.7716 calculate D2E/DX2 analytically ! ! D44 D(2,10,12,14) -72.2555 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,13) -0.6947 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,14) -168.7218 calculate D2E/DX2 analytically ! ! D47 D(18,10,12,13) -159.1897 calculate D2E/DX2 analytically ! ! D48 D(18,10,12,14) 32.7832 calculate D2E/DX2 analytically ! ! D49 D(1,10,18,19) -56.1618 calculate D2E/DX2 analytically ! ! D50 D(1,10,18,20) -170.8069 calculate D2E/DX2 analytically ! ! D51 D(1,10,18,21) 68.7175 calculate D2E/DX2 analytically ! ! D52 D(2,10,18,19) -30.5552 calculate D2E/DX2 analytically ! ! D53 D(2,10,18,20) -145.2004 calculate D2E/DX2 analytically ! ! D54 D(2,10,18,21) 94.3241 calculate D2E/DX2 analytically ! ! D55 D(11,10,18,19) 44.204 calculate D2E/DX2 analytically ! ! D56 D(11,10,18,20) -70.4412 calculate D2E/DX2 analytically ! ! D57 D(11,10,18,21) 169.0833 calculate D2E/DX2 analytically ! ! D58 D(12,10,18,19) -156.2325 calculate D2E/DX2 analytically ! ! D59 D(12,10,18,20) 89.1224 calculate D2E/DX2 analytically ! ! D60 D(12,10,18,21) -31.3532 calculate D2E/DX2 analytically ! ! D61 D(10,12,14,15) 168.2031 calculate D2E/DX2 analytically ! ! D62 D(10,12,14,16) -0.2483 calculate D2E/DX2 analytically ! ! D63 D(13,12,14,15) -0.0963 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,16) -168.5477 calculate D2E/DX2 analytically ! ! D65 D(12,14,16,3) 65.6477 calculate D2E/DX2 analytically ! ! D66 D(12,14,16,4) 71.9853 calculate D2E/DX2 analytically ! ! D67 D(12,14,16,17) 168.312 calculate D2E/DX2 analytically ! ! D68 D(12,14,16,21) -32.1964 calculate D2E/DX2 analytically ! ! D69 D(15,14,16,3) -102.53 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,4) -96.1925 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) 0.1343 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,21) 159.6259 calculate D2E/DX2 analytically ! ! D73 D(3,16,21,18) -68.4937 calculate D2E/DX2 analytically ! ! D74 D(3,16,21,22) 56.3674 calculate D2E/DX2 analytically ! ! D75 D(3,16,21,23) 171.0044 calculate D2E/DX2 analytically ! ! D76 D(4,16,21,18) -94.0216 calculate D2E/DX2 analytically ! ! D77 D(4,16,21,22) 30.8395 calculate D2E/DX2 analytically ! ! D78 D(4,16,21,23) 145.4764 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,18) 30.5453 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,22) 155.4065 calculate D2E/DX2 analytically ! ! D81 D(14,16,21,23) -89.9566 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,18) -168.932 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,22) -44.0708 calculate D2E/DX2 analytically ! ! D84 D(17,16,21,23) 70.5661 calculate D2E/DX2 analytically ! ! D85 D(10,18,19,2) 31.4448 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,2) 147.3576 calculate D2E/DX2 analytically ! ! D87 D(21,18,19,2) -94.9644 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,16) 0.4379 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,22) -124.853 calculate D2E/DX2 analytically ! ! D90 D(10,18,21,23) 119.9041 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,16) 125.7602 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,22) 0.4693 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,23) -114.7736 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,16) -118.9837 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,22) 115.7254 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,23) 0.4825 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 0.631640 0.699276 -0.959665 2 1 0 0.261027 1.445920 -1.633832 3 6 0 0.630578 -0.682171 -0.975894 4 1 0 0.245470 -1.416489 -1.654276 5 8 0 1.739983 -1.166699 -0.251904 6 8 0 1.748724 1.162697 -0.230288 7 6 0 2.410766 -0.009258 0.318562 8 1 0 2.262742 -0.019543 1.406248 9 1 0 3.450540 -0.009852 -0.031628 10 6 0 -0.995471 1.361143 0.321547 11 1 0 -0.831293 2.433880 0.218686 12 6 0 -0.583296 0.697501 1.449803 13 1 0 -0.076928 1.215927 2.258747 14 6 0 -0.596433 -0.729332 1.437326 15 1 0 -0.098135 -1.270388 2.236695 16 6 0 -1.024856 -1.366635 0.301230 17 1 0 -0.875318 -2.438674 0.175878 18 6 0 -2.073697 0.785893 -0.564686 19 1 0 -1.997742 1.180939 -1.594647 20 1 0 -3.049637 1.154838 -0.180686 21 6 0 -2.086122 -0.755899 -0.580489 22 1 0 -2.007895 -1.130937 -1.617848 23 1 0 -3.071152 -1.116715 -0.212211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072069 0.000000 3 C 1.381543 2.257924 0.000000 4 H 2.260105 2.862524 1.071323 0.000000 5 O 2.282808 3.304968 1.410570 2.064609 0.000000 6 O 1.412312 2.064799 2.282480 3.307524 2.329513 7 C 2.302428 3.248194 2.301629 3.249753 1.454321 8 H 2.962219 3.923841 2.962707 3.922710 2.082957 9 H 3.051280 3.854779 3.048907 3.857990 2.076733 10 C 2.174181 2.325829 2.915908 3.627541 3.768493 11 H 2.556860 2.366654 3.643331 4.415059 4.449391 12 C 2.698446 3.283568 3.043188 3.845922 3.430550 13 H 3.335742 3.913985 3.816575 4.727082 3.909148 14 C 3.048713 3.859918 2.707658 3.277040 2.916098 15 H 3.824770 4.742184 3.346304 3.908844 3.095570 16 C 2.932887 3.648071 2.200000 2.332427 2.826706 17 H 3.661572 4.433554 2.584493 2.377076 2.939510 18 C 2.735390 2.651348 3.104417 3.378791 4.295882 19 H 2.747517 2.274596 3.280564 3.432519 4.613562 20 H 3.790270 3.627238 4.189384 4.431808 5.323069 21 C 3.106049 3.386244 2.746314 2.650607 3.862098 22 H 3.278724 3.433432 2.752278 2.271678 3.989194 23 H 4.191322 4.437513 3.804582 3.628966 4.811558 6 7 8 9 10 6 O 0.000000 7 C 1.453621 0.000000 8 H 2.083304 1.097760 0.000000 9 H 2.076178 1.097162 1.865059 0.000000 10 C 2.806156 3.671574 3.701192 4.665980 0.000000 11 H 2.911009 4.060769 4.123426 4.936454 1.090091 12 C 2.911603 3.277746 2.935299 4.355091 1.372323 13 H 3.087253 3.384378 2.779784 4.380797 2.148849 14 C 3.443904 3.288371 2.946124 4.365028 2.402973 15 H 3.926423 3.400627 2.797856 4.396286 3.376086 16 C 3.791145 3.694086 3.720756 4.688371 2.728012 17 H 4.474421 4.089104 4.148907 4.965409 3.804506 18 C 3.855477 4.639267 4.830943 5.606653 1.509600 19 H 3.987207 4.950947 5.347733 5.791786 2.169982 20 H 4.798624 5.605387 5.667354 6.605378 2.124711 21 C 4.302290 4.646264 4.837557 5.613596 2.546577 22 H 4.615004 4.953021 5.349644 5.793741 3.316130 23 H 5.331721 5.617794 5.680988 6.617418 3.276146 11 12 13 14 15 11 H 0.000000 12 C 2.142933 0.000000 13 H 2.492855 1.086078 0.000000 14 C 3.397963 1.426948 2.174546 0.000000 15 H 4.281528 2.174205 2.486503 1.086293 0.000000 16 C 3.806336 2.403092 3.376398 1.371282 2.148046 17 H 4.872941 3.397610 4.281574 2.142633 2.493165 18 C 2.207510 2.507444 3.484794 2.913120 3.997358 19 H 2.493720 3.391614 4.305740 3.847813 4.929168 20 H 2.591620 2.991737 3.845980 3.490884 4.520710 21 C 3.519654 2.914265 3.998277 2.508278 3.486161 22 H 4.179135 3.844886 4.925890 3.389336 4.303967 23 H 4.220114 3.499014 4.529043 2.999212 3.854813 16 17 18 19 20 16 C 0.000000 17 H 1.089652 0.000000 18 C 2.546224 3.518861 0.000000 19 H 3.321293 4.182845 1.105735 0.000000 20 H 3.269527 4.215226 1.111771 1.762512 0.000000 21 C 1.508878 2.206778 1.541923 2.188074 2.176952 22 H 2.169050 2.492059 2.188085 2.312015 2.894033 23 H 2.124479 2.592272 2.176941 2.888348 2.271874 21 22 23 21 C 0.000000 22 H 1.105842 0.000000 23 H 1.111801 1.762536 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631640 0.699276 -0.959665 2 1 0 0.261027 1.445920 -1.633832 3 6 0 0.630578 -0.682171 -0.975894 4 1 0 0.245470 -1.416489 -1.654276 5 8 0 1.739983 -1.166699 -0.251904 6 8 0 1.748724 1.162697 -0.230288 7 6 0 2.410766 -0.009258 0.318562 8 1 0 2.262742 -0.019543 1.406248 9 1 0 3.450540 -0.009852 -0.031628 10 6 0 -0.995471 1.361143 0.321547 11 1 0 -0.831293 2.433880 0.218686 12 6 0 -0.583296 0.697501 1.449803 13 1 0 -0.076928 1.215927 2.258747 14 6 0 -0.596433 -0.729332 1.437326 15 1 0 -0.098135 -1.270388 2.236695 16 6 0 -1.024856 -1.366635 0.301230 17 1 0 -0.875318 -2.438674 0.175878 18 6 0 -2.073697 0.785893 -0.564686 19 1 0 -1.997742 1.180939 -1.594647 20 1 0 -3.049637 1.154838 -0.180686 21 6 0 -2.086122 -0.755899 -0.580489 22 1 0 -2.007895 -1.130937 -1.617848 23 1 0 -3.071152 -1.116715 -0.212211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519193 1.0808168 0.9916164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.193626853657 1.321440190414 -1.813503891043 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 H2 Shell 2 S 6 bf 5 - 5 0.493269766975 2.732392861535 -3.087494888872 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 C3 Shell 3 SP 6 bf 6 - 9 1.191619992988 -1.289116306704 -1.844172256454 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 10 - 10 0.463871356546 -2.676776229093 -3.126128449933 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 O5 Shell 5 SP 6 bf 11 - 14 3.288091623433 -2.204741507544 -0.476029433506 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 O6 Shell 6 SP 6 bf 15 - 18 3.304609671531 2.197178987675 -0.435181113417 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 C7 Shell 7 SP 6 bf 19 - 22 4.555687764163 -0.017494988740 0.601995074617 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 H8 Shell 8 S 6 bf 23 - 23 4.275962943281 -0.036930825069 2.657423733191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.520575864270 -0.018617464624 -0.059768119858 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 C10 Shell 10 SP 6 bf 25 - 28 -1.881167337795 2.572187523260 0.607635907124 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 H11 Shell 11 S 6 bf 29 - 29 -1.570915902869 4.599366669258 0.413256787369 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 C12 Shell 12 SP 6 bf 30 - 33 -1.102269455289 1.318085901478 2.739730754909 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 H13 Shell 13 S 6 bf 34 - 34 -0.145372623522 2.297769072086 4.268413371750 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 C14 Shell 14 SP 6 bf 35 - 38 -1.127094758078 -1.378237706157 2.716152641949 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 H15 Shell 15 S 6 bf 39 - 39 -0.185447994357 -2.400685358437 4.226741131067 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 C16 Shell 16 SP 6 bf 40 - 43 -1.936696883966 -2.582565848657 0.569242341282 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 H17 Shell 17 S 6 bf 44 - 44 -1.654110995403 -4.608425959346 0.332361391072 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 C18 Shell 18 SP 6 bf 45 - 48 -3.918719175291 1.485122543086 -1.067101752802 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 H19 Shell 19 S 6 bf 49 - 49 -3.775185035013 2.231651294544 -3.013445970355 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 50 - 50 -5.762978505027 2.182327531060 -0.341446917774 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 C21 Shell 21 SP 6 bf 51 - 54 -3.942198990702 -1.428442091045 -1.096965094880 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 H22 Shell 22 S 6 bf 55 - 55 -3.794371376772 -2.137161198857 -3.057289506364 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 -5.803635915939 -2.110285535718 -0.401020534113 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 382.1399086957 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) = -0.772049397136E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-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=2.03D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=9.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.60D-04 Max=2.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.14D-05 Max=4.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.49D-06 Max=9.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.94D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=4.71D-07 Max=6.62D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.05D-07 Max=9.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.37D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.54D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16731 -1.08736 -1.05788 -0.96520 -0.95403 Alpha occ. eigenvalues -- -0.94850 -0.87000 -0.80248 -0.79060 -0.76418 Alpha occ. eigenvalues -- -0.65915 -0.63382 -0.62263 -0.60079 -0.58310 Alpha occ. eigenvalues -- -0.56818 -0.55475 -0.53024 -0.50581 -0.49881 Alpha occ. eigenvalues -- -0.49269 -0.48491 -0.46360 -0.46255 -0.44416 Alpha occ. eigenvalues -- -0.43056 -0.42332 -0.38976 -0.31110 -0.29986 Alpha virt. eigenvalues -- 0.01722 0.02311 0.06106 0.08307 0.08775 Alpha virt. eigenvalues -- 0.11225 0.14369 0.14855 0.16302 0.17090 Alpha virt. eigenvalues -- 0.17271 0.18364 0.18450 0.18887 0.19184 Alpha virt. eigenvalues -- 0.20371 0.20834 0.20871 0.21231 0.21762 Alpha virt. eigenvalues -- 0.22024 0.22670 0.23042 0.23523 0.24060 Alpha virt. eigenvalues -- 0.24161 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16731 -1.08736 -1.05788 -0.96520 -0.95403 1 1 C 1S 0.30154 0.08330 0.15956 0.36818 -0.23429 2 1PX 0.13531 -0.09705 0.12014 -0.00935 0.00462 3 1PY -0.07534 -0.01567 0.11378 -0.08116 0.05402 4 1PZ 0.09670 -0.00507 0.07868 -0.05919 0.00267 5 2 H 1S 0.07479 0.05978 0.06773 0.16623 -0.08503 6 3 C 1S 0.30226 0.07983 -0.15888 0.36488 -0.22867 7 1PX 0.13631 -0.09767 -0.11828 -0.00762 0.00133 8 1PY 0.07223 0.01847 0.11710 0.08490 -0.05815 9 1PZ 0.09946 -0.00630 -0.07696 -0.05654 0.00148 10 4 H 1S 0.07468 0.05863 -0.06791 0.16255 -0.07955 11 5 O 1S 0.46914 -0.15057 -0.62173 -0.06093 0.07011 12 1PX -0.06412 -0.03326 0.06070 -0.16998 0.13892 13 1PY 0.21149 -0.05323 -0.08769 -0.04587 0.04255 14 1PZ -0.02597 -0.00925 0.02902 -0.14455 0.08983 15 6 O 1S 0.46607 -0.14369 0.62449 -0.06442 0.07737 16 1PX -0.06530 -0.03417 -0.06070 -0.17172 0.14248 17 1PY -0.21005 0.05276 -0.08890 0.05082 -0.04699 18 1PZ -0.02903 -0.00890 -0.02944 -0.14437 0.09043 19 7 C 1S 0.32522 -0.12408 0.00248 -0.34597 0.26972 20 1PX -0.15287 0.02547 0.00025 -0.02613 0.02808 21 1PY 0.00124 0.00076 0.24767 -0.00088 0.00244 22 1PZ -0.11645 0.03743 0.00181 -0.03167 -0.00258 23 8 H 1S 0.10508 -0.03408 0.00084 -0.17134 0.10862 24 9 H 1S 0.09803 -0.04821 0.00087 -0.15916 0.13187 25 10 C 1S 0.07871 0.34576 0.04703 -0.06987 -0.04913 26 1PX 0.01913 -0.03123 0.01565 -0.03183 -0.13092 27 1PY -0.02788 -0.10670 0.00265 0.03999 0.01784 28 1PZ -0.00111 0.01269 -0.00387 -0.13755 -0.12893 29 11 H 1S 0.02790 0.11126 0.02661 -0.00673 -0.01897 30 12 C 1S 0.07815 0.31583 0.02230 -0.31540 -0.29635 31 1PX 0.00644 -0.04507 0.00308 -0.00162 -0.03077 32 1PY -0.01375 -0.04956 0.01757 0.07382 0.05610 33 1PZ -0.03322 -0.10834 -0.01282 -0.00387 0.00498 34 13 H 1S 0.02588 0.09007 0.01119 -0.13176 -0.12713 35 14 C 1S 0.07747 0.31555 -0.02568 -0.32614 -0.28014 36 1PX 0.00647 -0.04432 -0.00200 -0.00124 -0.03428 37 1PY 0.01470 0.05249 0.01651 -0.06627 -0.06692 38 1PZ -0.03250 -0.10695 0.01406 -0.00047 -0.00347 39 15 H 1S 0.02552 0.08998 -0.01204 -0.13632 -0.12023 40 16 C 1S 0.07707 0.34406 -0.05004 -0.09145 -0.01534 41 1PX 0.01879 -0.02885 -0.01434 -0.03330 -0.13205 42 1PY 0.02750 0.10733 0.00123 -0.03657 -0.01429 43 1PZ -0.00042 0.01453 0.00355 -0.13834 -0.12908 44 17 H 1S 0.02711 0.11039 -0.02710 -0.01694 -0.00286 45 18 C 1S 0.05273 0.35905 0.01511 0.13382 0.36637 46 1PX 0.01971 0.06097 0.00826 -0.00644 -0.05774 47 1PY -0.00823 -0.05610 0.01128 -0.01798 -0.07611 48 1PZ 0.00940 0.05300 0.00310 -0.05327 -0.03886 49 19 H 1S 0.02169 0.13684 0.00899 0.08816 0.16671 50 20 H 1S 0.01709 0.13869 0.00575 0.05087 0.17127 51 21 C 1S 0.05241 0.35821 -0.01989 0.12333 0.38471 52 1PX 0.01956 0.06132 -0.00849 -0.00923 -0.05165 53 1PY 0.00793 0.05453 0.01058 0.02546 0.06686 54 1PZ 0.00952 0.05414 -0.00354 -0.05513 -0.03357 55 22 H 1S 0.02160 0.13655 -0.01079 0.08316 0.17518 56 23 H 1S 0.01695 0.13818 -0.00769 0.04637 0.17995 6 7 8 9 10 O O O O O Eigenvalues -- -0.94850 -0.87000 -0.80248 -0.79060 -0.76418 1 1 C 1S 0.06154 0.23906 -0.33093 -0.10704 -0.04075 2 1PX -0.05028 -0.12860 -0.01694 -0.01642 -0.05921 3 1PY 0.06148 -0.21410 -0.23326 -0.07485 0.07484 4 1PZ 0.00411 -0.10142 0.03704 -0.01318 0.02761 5 2 H 1S 0.06906 0.09320 -0.25577 -0.06073 0.02056 6 3 C 1S -0.09453 0.23876 0.33305 0.10824 -0.03199 7 1PX 0.04839 -0.12804 0.01489 0.01601 -0.05708 8 1PY 0.05314 0.21702 -0.23096 -0.07441 -0.08135 9 1PZ 0.00095 -0.09666 -0.04108 0.00970 0.02423 10 4 H 1S -0.08259 0.09297 0.25607 0.06166 0.02792 11 5 O 1S 0.09674 -0.36839 -0.11517 -0.04961 0.03218 12 1PX 0.06139 0.10641 -0.28889 -0.12202 0.01164 13 1PY 0.02410 0.16853 -0.05745 -0.02201 -0.03572 14 1PZ 0.03018 0.08496 -0.22444 -0.07535 0.02806 15 6 O 1S -0.09157 -0.37063 0.11212 0.04968 0.03442 16 1PX -0.04263 0.10477 0.28791 0.12312 0.02105 17 1PY 0.01945 -0.17027 -0.06457 -0.02473 0.03304 18 1PZ -0.01495 0.08079 0.22235 0.07350 0.03683 19 7 C 1S 0.01893 0.45380 0.00042 0.00028 0.04429 20 1PX 0.00179 0.09952 0.00113 0.00087 0.02723 21 1PY -0.06660 -0.00221 0.26973 0.10687 0.00423 22 1PZ 0.00080 0.08112 0.00281 0.00025 0.01562 23 8 H 1S 0.00887 0.23896 0.00041 -0.00045 0.01989 24 9 H 1S 0.00907 0.24114 0.00022 0.00050 0.03348 25 10 C 1S 0.45168 -0.02396 0.08898 -0.03970 0.36225 26 1PX -0.02140 0.02731 0.00085 -0.18826 0.01418 27 1PY 0.01480 -0.00400 -0.01265 0.00692 0.13957 28 1PZ 0.02054 -0.02686 0.13412 -0.21753 -0.03166 29 11 H 1S 0.21404 -0.01064 0.02112 -0.01963 0.25144 30 12 C 1S 0.22901 -0.03574 0.16785 -0.25115 -0.20585 31 1PX -0.03403 0.02009 -0.01255 -0.02734 -0.07906 32 1PY 0.16477 -0.00065 0.10612 -0.16568 0.22721 33 1PZ -0.09563 -0.00203 -0.00961 0.01370 -0.21104 34 13 H 1S 0.10089 -0.01083 0.09855 -0.16027 -0.14472 35 14 C 1S -0.23746 -0.03389 -0.16205 0.25321 -0.20568 36 1PX 0.03540 0.01957 0.01597 0.02421 -0.08300 37 1PY 0.16085 -0.00103 0.11150 -0.16354 -0.22222 38 1PZ 0.09867 -0.00257 0.01548 -0.01394 -0.21499 39 15 H 1S -0.10442 -0.01003 -0.09534 0.16155 -0.14466 40 16 C 1S -0.45120 -0.02131 -0.09803 0.03439 0.36130 41 1PX 0.01309 0.02652 -0.00306 0.18727 0.01459 42 1PY 0.01440 0.00314 -0.00547 0.00203 -0.13931 43 1PZ -0.02351 -0.02550 -0.13201 0.21918 -0.03447 44 17 H 1S -0.21424 -0.00892 -0.02825 0.01566 0.25154 45 18 C 1S 0.25452 -0.05412 -0.04097 0.35430 -0.14167 46 1PX 0.06255 0.02865 -0.00489 -0.02809 0.16477 47 1PY 0.14182 0.00712 -0.02442 0.19059 0.15225 48 1PZ 0.05429 -0.01835 0.03643 -0.02767 0.11550 49 19 H 1S 0.11947 -0.00863 -0.04933 0.21079 -0.08912 50 20 H 1S 0.11951 -0.03996 -0.01306 0.20161 -0.09593 51 21 C 1S -0.23448 -0.05227 0.04459 -0.35174 -0.14458 52 1PX -0.06332 0.02855 0.00138 0.02876 0.16232 53 1PY 0.14765 -0.00834 -0.01992 0.19198 -0.15567 54 1PZ -0.05224 -0.01798 -0.03864 0.03015 0.11264 55 22 H 1S -0.11139 -0.00769 0.05107 -0.20921 -0.08993 56 23 H 1S -0.10958 -0.03881 0.01539 -0.20014 -0.09822 11 12 13 14 15 O O O O O Eigenvalues -- -0.65915 -0.63382 -0.62263 -0.60079 -0.58310 1 1 C 1S -0.06401 -0.02010 0.02702 0.03951 0.04639 2 1PX 0.11643 -0.00925 -0.16564 -0.11865 0.17610 3 1PY -0.26365 -0.01927 0.08998 0.03072 0.15436 4 1PZ 0.19388 0.19675 0.06282 -0.05963 0.04234 5 2 H 1S -0.26032 -0.08299 0.06612 0.09816 0.02421 6 3 C 1S -0.06427 -0.01990 0.02580 -0.04231 0.04627 7 1PX 0.11787 -0.00853 -0.16679 0.12010 0.17551 8 1PY 0.25946 0.01490 -0.09093 0.03132 -0.15540 9 1PZ 0.19867 0.19623 0.06018 0.06420 0.04051 10 4 H 1S -0.26038 -0.08139 0.06776 -0.10322 0.02210 11 5 O 1S -0.15102 -0.07629 0.09941 0.02249 -0.07503 12 1PX -0.06462 -0.24271 -0.10722 -0.13903 -0.25490 13 1PY 0.26999 0.06941 -0.17729 -0.03368 -0.08584 14 1PZ 0.03298 0.20530 0.20215 -0.12308 -0.14936 15 6 O 1S -0.15072 -0.07665 0.09914 -0.02630 -0.07454 16 1PX -0.06710 -0.24163 -0.10557 0.14292 -0.25429 17 1PY -0.26928 -0.07186 0.17317 -0.04464 0.09085 18 1PZ 0.02716 0.20640 0.20452 0.11828 -0.14564 19 7 C 1S -0.09735 -0.00203 0.03046 -0.00064 0.12668 20 1PX -0.24420 -0.30973 -0.08661 0.00135 0.20005 21 1PY 0.00150 -0.00092 -0.00280 0.16388 -0.00311 22 1PZ -0.12207 0.32590 0.34851 -0.00611 0.28620 23 8 H 1S -0.11950 0.23877 0.24638 -0.00580 0.24575 24 9 H 1S -0.17850 -0.25963 -0.10661 0.00167 0.14123 25 10 C 1S 0.02744 0.00854 -0.05129 0.21723 -0.01587 26 1PX -0.06027 0.08473 0.03294 0.04341 -0.05296 27 1PY -0.14071 0.18712 -0.24829 0.17496 -0.00153 28 1PZ 0.05609 -0.03798 -0.07280 -0.13838 0.11636 29 11 H 1S -0.09128 0.13394 -0.17446 0.24152 -0.02017 30 12 C 1S -0.05387 -0.00881 -0.04535 -0.21846 -0.01757 31 1PX -0.10587 0.15513 -0.03053 -0.05067 -0.07459 32 1PY -0.02431 0.11624 -0.16872 -0.11574 0.05117 33 1PZ -0.16364 0.12545 -0.18002 -0.14136 -0.03038 34 13 H 1S -0.14250 0.14217 -0.16702 -0.23192 -0.02848 35 14 C 1S -0.05557 -0.00640 -0.03899 0.21900 -0.01410 36 1PX -0.10592 0.15281 -0.02724 0.04959 -0.07617 37 1PY 0.02986 -0.12279 0.16875 -0.11989 -0.05081 38 1PZ -0.16329 0.12405 -0.17444 0.14130 -0.03028 39 15 H 1S -0.14381 0.14409 -0.16152 0.23355 -0.02611 40 16 C 1S 0.02945 0.00827 -0.05598 -0.21619 -0.01727 41 1PX -0.05736 0.08066 0.03556 -0.04011 -0.05585 42 1PY 0.13829 -0.18816 0.25287 0.17109 0.00671 43 1PZ 0.05672 -0.03929 -0.06345 0.14099 0.11837 44 17 H 1S -0.08848 0.13392 -0.17965 -0.24005 -0.02620 45 18 C 1S 0.00725 0.01695 -0.00809 -0.17435 0.00260 46 1PX -0.00171 -0.06667 0.17535 0.17825 -0.25232 47 1PY -0.06277 0.07579 -0.13964 -0.06837 -0.01840 48 1PZ 0.15987 -0.14155 0.00975 0.07136 0.25195 49 19 H 1S -0.11866 0.10758 -0.03414 -0.13401 -0.17918 50 20 H 1S 0.02452 0.03277 -0.13586 -0.18509 0.20841 51 21 C 1S 0.00468 0.01667 -0.00430 0.17464 0.00495 52 1PX 0.00041 -0.06797 0.17422 -0.17825 -0.25394 53 1PY 0.06054 -0.07167 0.13512 -0.06460 0.01672 54 1PZ 0.16152 -0.14269 0.01151 -0.07714 0.25207 55 22 H 1S -0.12029 0.10687 -0.03054 0.13594 -0.17913 56 23 H 1S 0.02183 0.03357 -0.13245 0.18446 0.20999 16 17 18 19 20 O O O O O Eigenvalues -- -0.56818 -0.55475 -0.53024 -0.50581 -0.49881 1 1 C 1S 0.17770 -0.06629 0.02162 -0.06468 0.04627 2 1PX -0.20072 0.18683 -0.06531 0.00687 -0.03983 3 1PY 0.11750 0.15003 -0.06482 -0.00590 -0.33999 4 1PZ -0.21292 0.20898 0.00676 0.01280 0.17462 5 2 H 1S 0.30035 -0.08717 -0.01222 -0.02925 -0.22423 6 3 C 1S -0.17805 -0.06525 0.01901 0.06058 0.05126 7 1PX 0.20369 0.18521 -0.06356 -0.00520 -0.03700 8 1PY 0.11097 -0.15587 0.06587 -0.03053 0.33508 9 1PZ 0.21558 0.20245 0.00832 -0.02624 0.17917 10 4 H 1S -0.30096 -0.08366 -0.01432 0.04556 -0.22025 11 5 O 1S 0.07643 -0.14266 0.04389 -0.04640 0.10673 12 1PX -0.26905 -0.21854 0.05221 0.02711 -0.01246 13 1PY -0.11472 0.08927 -0.07088 0.12826 -0.25595 14 1PZ -0.17517 -0.24127 0.04632 -0.01648 0.01696 15 6 O 1S -0.07720 -0.14081 0.04144 0.03737 0.11169 16 1PX 0.26552 -0.22433 0.05361 -0.02391 -0.01121 17 1PY -0.11788 -0.08066 0.06528 0.10558 0.26918 18 1PZ 0.17156 -0.24223 0.05060 0.01854 0.02254 19 7 C 1S 0.00040 0.09118 -0.02058 0.00197 -0.06243 20 1PX 0.00215 0.25409 0.06117 -0.01451 0.34174 21 1PY 0.32719 -0.00265 0.00256 -0.07726 -0.00586 22 1PZ 0.00562 -0.06106 -0.03764 -0.00556 0.07430 23 8 H 1S 0.00193 -0.01591 -0.04778 -0.00118 -0.00621 24 9 H 1S 0.00028 0.23909 0.04254 -0.00836 0.20486 25 10 C 1S -0.12244 0.01241 -0.01984 -0.07470 0.01437 26 1PX 0.06028 0.08732 0.27009 0.10872 -0.03341 27 1PY -0.06109 -0.03988 -0.03614 0.41419 0.01679 28 1PZ -0.00310 -0.05367 0.30231 -0.09400 -0.10042 29 11 H 1S -0.09380 -0.00776 -0.03050 0.28644 0.01814 30 12 C 1S 0.09876 0.00459 -0.00083 -0.02558 -0.03827 31 1PX 0.07225 0.04639 0.00049 0.15420 0.11426 32 1PY 0.04794 -0.05120 0.29896 0.01864 0.12508 33 1PZ 0.09896 -0.07349 -0.24350 0.24750 0.15198 34 13 H 1S 0.14117 -0.03909 -0.03154 0.18178 0.14908 35 14 C 1S -0.09835 0.00370 -0.00244 0.02751 -0.03613 36 1PX -0.07075 0.04734 -0.00743 -0.16205 0.10134 37 1PY 0.05660 0.05201 -0.29386 0.02827 -0.12833 38 1PZ -0.09673 -0.07334 -0.24996 -0.25196 0.13398 39 15 H 1S -0.14195 -0.03997 -0.03428 -0.18735 0.13760 40 16 C 1S 0.12226 0.01330 -0.01881 0.07433 0.01890 41 1PX -0.06238 0.08949 0.26898 -0.10069 -0.04222 42 1PY -0.05784 0.03759 0.02462 0.41538 0.01142 43 1PZ -0.00339 -0.05423 0.30420 0.10736 -0.09277 44 17 H 1S 0.09249 -0.00551 -0.02920 -0.28759 -0.00010 45 18 C 1S 0.03366 0.01877 -0.00925 -0.03590 0.04619 46 1PX -0.02685 0.19481 -0.21293 -0.07489 0.11522 47 1PY 0.00757 -0.04672 -0.24682 0.01741 -0.12652 48 1PZ -0.11300 -0.24495 -0.21614 -0.21714 0.09814 49 19 H 1S 0.10284 0.16335 0.06869 0.13281 -0.08341 50 20 H 1S 0.00817 -0.18404 0.01826 -0.02034 -0.05621 51 21 C 1S -0.03360 0.01697 -0.00934 0.03410 0.04817 52 1PX 0.03144 0.19886 -0.20881 0.07205 0.12055 53 1PY 0.00440 0.04925 0.25449 0.01102 0.12328 54 1PZ 0.11338 -0.24353 -0.21003 0.21116 0.11706 55 22 H 1S -0.10259 0.16321 0.06669 -0.12805 -0.09313 56 23 H 1S -0.01146 -0.18613 0.01998 0.01858 -0.05435 21 22 23 24 25 O O O O O Eigenvalues -- -0.49269 -0.48491 -0.46360 -0.46255 -0.44416 1 1 C 1S 0.02883 -0.07267 -0.02302 -0.02500 0.03980 2 1PX -0.03165 -0.10988 -0.16168 0.20729 -0.11506 3 1PY -0.19762 0.03588 0.03527 -0.16521 0.05092 4 1PZ 0.08868 -0.17645 0.18371 -0.18919 0.03228 5 2 H 1S -0.11344 0.09183 -0.02609 -0.07298 0.06010 6 3 C 1S 0.03137 0.07109 0.03178 -0.01207 -0.03867 7 1PX -0.02950 0.11422 0.05744 0.25631 0.11445 8 1PY 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0.07340 0.23141 35 14 C 1S -0.13666 0.00627 -0.08641 0.20384 -0.15425 36 1PX 0.17340 0.02921 0.03345 -0.00511 -0.04794 37 1PY 0.09176 0.08024 0.01063 0.04817 0.07927 38 1PZ 0.35228 0.03368 0.09056 -0.10248 -0.09612 39 15 H 1S -0.19464 -0.00346 -0.00782 -0.06865 0.24293 40 16 C 1S 0.31686 0.02322 0.06157 -0.15042 -0.16302 41 1PX 0.02085 -0.01350 -0.01418 -0.08367 -0.05580 42 1PY 0.18016 0.04506 0.14776 -0.01643 0.26745 43 1PZ 0.22138 0.05320 0.04590 -0.06144 0.06021 44 17 H 1S -0.04675 0.04219 0.08042 0.10312 0.37256 45 18 C 1S -0.06533 -0.11048 -0.09838 -0.06712 -0.16592 46 1PX -0.00620 -0.05355 0.08783 -0.20699 0.10024 47 1PY -0.03099 -0.03527 -0.05507 -0.01552 -0.06789 48 1PZ -0.12989 0.12614 -0.12562 0.31571 0.02279 49 19 H 1S -0.04435 0.17300 -0.05738 0.35660 0.13551 50 20 H 1S 0.09405 -0.00568 0.19674 -0.23268 0.18625 51 21 C 1S -0.06528 0.02148 -0.14968 0.06194 -0.17415 52 1PX -0.00300 0.09620 0.02873 0.21257 0.10969 53 1PY 0.03279 0.00992 0.06536 -0.00963 0.06726 54 1PZ -0.13133 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0.00279 -0.00592 -0.00568 17 1PY 0.00641 -0.00087 -0.00431 0.00598 0.00153 18 1PZ 0.00148 -0.00637 0.00570 0.00064 -0.00694 19 7 C 1S -0.00013 0.00001 0.00000 0.00022 0.01476 20 1PX 0.00000 0.00023 -0.00004 0.00003 -0.00230 21 1PY 0.00603 -0.00018 -0.00809 0.00774 -0.00011 22 1PZ 0.00094 -0.00377 -0.00036 0.00008 0.01463 23 8 H 1S -0.00089 0.00604 0.00031 -0.00017 -0.02961 24 9 H 1S 0.00029 -0.00043 -0.00006 -0.00010 -0.00200 25 10 C 1S 0.28386 -0.16533 -0.08419 0.20840 0.13270 26 1PX 0.03921 0.03223 -0.08713 0.04540 0.12153 27 1PY -0.00211 -0.24385 0.09980 0.30087 0.03584 28 1PZ 0.17063 0.07780 -0.16387 -0.00989 0.19758 29 11 H 1S -0.20425 0.32981 -0.02989 -0.38114 -0.11533 30 12 C 1S -0.30281 0.02454 0.26061 0.24092 -0.32046 31 1PX 0.02484 0.03258 0.00835 0.07095 -0.07143 32 1PY -0.08028 0.04860 -0.00884 -0.19676 -0.23023 33 1PZ 0.11771 0.07831 -0.07327 0.13823 -0.05532 34 13 H 1S 0.18606 -0.11014 -0.14379 -0.20703 0.37056 35 14 C 1S 0.29676 0.03231 -0.26026 -0.24994 -0.31452 36 1PX 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0.00107 -0.00853 0.00311 31 1PX -0.03723 0.14776 0.02201 -0.16234 0.01633 32 1PY 0.00560 -0.01852 -0.00420 0.01389 -0.00242 33 1PZ 0.02363 -0.09100 -0.01316 0.09769 -0.01010 34 13 H 1S 0.00319 -0.00493 0.00017 0.00278 0.00234 35 14 C 1S 0.00147 0.00365 -0.00143 0.00051 0.00353 36 1PX -0.01083 0.01761 0.01626 0.03559 -0.05012 37 1PY -0.00378 0.00520 0.00594 0.00053 -0.00488 38 1PZ 0.00045 -0.01073 -0.00737 -0.01928 0.02588 39 15 H 1S 0.00560 -0.01237 -0.00202 0.01454 0.00136 40 16 C 1S 0.01564 -0.06739 -0.01441 0.08041 0.00317 41 1PX 0.09213 -0.19769 -0.06339 0.22639 0.00916 42 1PY 0.04495 -0.09441 -0.01536 0.08152 -0.00285 43 1PZ -0.06012 0.15943 0.04075 -0.15131 -0.01657 44 17 H 1S -0.00258 0.00624 -0.00387 0.00609 0.01256 45 18 C 1S -0.00892 0.02154 0.00284 -0.02265 0.00004 46 1PX -0.00696 0.02538 0.00511 -0.02963 -0.00031 47 1PY 0.00226 0.00161 -0.00189 0.00400 0.00133 48 1PZ -0.00434 0.01384 -0.00109 -0.01575 0.00458 49 19 H 1S 0.00166 -0.00185 0.00068 0.00142 -0.00237 50 20 H 1S 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0.212914 8 H 0.126333 9 H 0.127428 10 C -0.100478 11 H 0.133001 12 C -0.174735 13 H 0.143412 14 C -0.169999 15 H 0.143091 16 C -0.105442 17 H 0.133101 18 C -0.263694 19 H 0.129064 20 H 0.142676 21 C -0.262397 22 H 0.128993 23 H 0.142541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179660 3 C 0.179045 5 O -0.421150 6 O -0.423362 7 C 0.466674 10 C 0.032523 12 C -0.031324 14 C -0.026908 16 C 0.027659 18 C 0.008046 21 C 0.009136 APT charges: 1 1 C -0.000207 2 H 0.179867 3 C -0.001215 4 H 0.180260 5 O -0.421150 6 O -0.423362 7 C 0.212914 8 H 0.126333 9 H 0.127428 10 C -0.100478 11 H 0.133001 12 C -0.174735 13 H 0.143412 14 C -0.169999 15 H 0.143091 16 C -0.105442 17 H 0.133101 18 C -0.263694 19 H 0.129064 20 H 0.142676 21 C -0.262397 22 H 0.128993 23 H 0.142541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.179660 3 C 0.179045 5 O -0.421150 6 O -0.423362 7 C 0.466674 10 C 0.032523 12 C -0.031324 14 C -0.026908 16 C 0.027659 18 C 0.008046 21 C 0.009136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1347 Y= 0.0104 Z= -0.8331 Tot= 1.4077 N-N= 3.821399086957D+02 E-N=-6.880220148722D+02 KE=-3.753857044091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167310 -1.025714 2 O -1.087360 -1.118577 3 O -1.057882 -0.868579 4 O -0.965203 -0.964057 5 O -0.954032 -0.974583 6 O -0.948499 -0.986583 7 O -0.869999 -0.802828 8 O -0.802481 -0.745279 9 O -0.790595 -0.811021 10 O -0.764177 -0.794306 11 O -0.659147 -0.634922 12 O -0.633819 -0.604761 13 O -0.622628 -0.606108 14 O -0.600789 -0.640452 15 O -0.583099 -0.550323 16 O -0.568183 -0.542660 17 O -0.554754 -0.509887 18 O -0.530240 -0.500303 19 O -0.505811 -0.530318 20 O -0.498810 -0.478722 21 O -0.492690 -0.497887 22 O -0.484910 -0.338074 23 O -0.463601 -0.420578 24 O -0.462555 -0.469543 25 O -0.444164 -0.399691 26 O -0.430560 -0.450665 27 O -0.423320 -0.446055 28 O -0.389759 -0.388600 29 O -0.311098 -0.373132 30 O -0.299862 -0.295074 31 V 0.017218 -0.302360 32 V 0.023110 -0.281237 33 V 0.061059 -0.190033 34 V 0.083075 -0.150694 35 V 0.087754 -0.258653 36 V 0.112247 -0.134208 37 V 0.143693 -0.214628 38 V 0.148548 -0.228307 39 V 0.163024 -0.125048 40 V 0.170904 -0.192465 41 V 0.172714 -0.221650 42 V 0.183640 -0.199748 43 V 0.184499 -0.270871 44 V 0.188870 -0.271424 45 V 0.191845 -0.245517 46 V 0.203709 -0.223396 47 V 0.208345 -0.239339 48 V 0.208710 -0.254058 49 V 0.212309 -0.252535 50 V 0.217618 -0.270430 51 V 0.220238 -0.264956 52 V 0.226704 -0.262527 53 V 0.230417 -0.257980 54 V 0.235235 -0.242509 55 V 0.240600 -0.244124 56 V 0.241611 -0.215538 Total kinetic energy from orbitals=-3.753857044091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.888 0.077 82.259 6.236 0.352 65.777 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 0.012162563 -0.004955881 -0.009552301 2 1 -0.000025309 0.000003060 0.000014041 3 6 0.011567352 0.004801233 -0.008933091 4 1 -0.000003371 0.000006212 -0.000002997 5 8 0.000007905 0.000000004 0.000010501 6 8 -0.000014636 0.000007060 -0.000004730 7 6 -0.000001059 -0.000011457 0.000000625 8 1 0.000000536 0.000001452 -0.000001433 9 1 0.000000868 0.000003256 -0.000001627 10 6 -0.012110290 0.004926438 0.009552375 11 1 -0.000003725 -0.000001708 0.000002823 12 6 -0.000001711 0.000029731 -0.000012169 13 1 0.000001209 -0.000006748 0.000003499 14 6 -0.000008123 -0.000036902 -0.000003887 15 1 0.000000650 0.000007024 -0.000000021 16 6 -0.011582355 -0.004770302 0.008943413 17 1 0.000003965 -0.000003659 0.000002883 18 6 0.000013291 -0.000007698 0.000005670 19 1 -0.000006772 0.000003461 -0.000020352 20 1 -0.000003488 0.000004506 0.000004765 21 6 0.000016580 0.000017380 0.000007478 22 1 -0.000006868 -0.000012126 -0.000011855 23 1 -0.000007213 -0.000004336 -0.000003610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012162563 RMS 0.003805916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010589263 RMS 0.001343653 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 --- -0.03737 0.00086 0.00302 0.00463 0.00498 Eigenvalues --- 0.00740 0.00911 0.00940 0.01166 0.01276 Eigenvalues --- 0.01521 0.01596 0.01798 0.01863 0.02184 Eigenvalues --- 0.02414 0.02570 0.02658 0.02753 0.02878 Eigenvalues --- 0.03469 0.04253 0.04828 0.04919 0.05128 Eigenvalues --- 0.05216 0.05653 0.05695 0.06508 0.06750 Eigenvalues --- 0.07117 0.07502 0.08541 0.08933 0.09896 Eigenvalues --- 0.10211 0.10390 0.10743 0.12592 0.19276 Eigenvalues --- 0.21198 0.22093 0.22772 0.23503 0.23925 Eigenvalues --- 0.24821 0.25125 0.25163 0.26328 0.26571 Eigenvalues --- 0.26855 0.27594 0.28144 0.29526 0.30623 Eigenvalues --- 0.32039 0.32470 0.35250 0.36013 0.42125 Eigenvalues --- 0.52558 0.53035 0.60117 Eigenvectors required to have negative eigenvalues: R9 R4 D6 D9 D4 1 0.50596 0.48742 -0.21962 -0.19839 0.19567 R5 D5 D27 R10 D12 1 0.18637 0.17420 0.17111 0.15639 -0.15105 RFO step: Lambda0=5.714809675D-03 Lambda=-1.76727091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02121153 RMS(Int)= 0.00118075 Iteration 2 RMS(Cart)= 0.00090610 RMS(Int)= 0.00070453 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00070453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02592 -0.00082 0.00000 0.00163 0.00226 2.02817 R2 2.61074 -0.00130 0.00000 0.03375 0.03390 2.64463 R3 2.66888 0.00016 0.00000 0.00090 0.00108 2.66997 R4 4.10861 0.01011 0.00000 -0.11792 -0.11910 3.98950 R5 4.39518 0.00476 0.00000 0.03375 0.03400 4.42918 R6 4.29836 0.00119 0.00000 0.08945 0.08993 4.38829 R7 2.02451 -0.00125 0.00000 0.00174 0.00227 2.02678 R8 2.66559 0.00015 0.00000 0.00125 0.00145 2.66704 R9 4.15740 0.01059 0.00000 -0.13203 -0.13255 4.02484 R10 4.40765 0.00467 0.00000 0.04037 0.04087 4.44852 R11 2.74827 -0.00039 0.00000 -0.00236 -0.00280 2.74547 R12 2.74695 -0.00037 0.00000 -0.00231 -0.00280 2.74415 R13 2.07447 0.00000 0.00000 0.00024 0.00024 2.07470 R14 2.07333 0.00000 0.00000 0.00012 0.00012 2.07345 R15 2.05997 0.00000 0.00000 -0.00066 -0.00066 2.05932 R16 2.59331 0.00042 0.00000 0.03122 0.03125 2.62457 R17 2.85273 -0.00055 0.00000 0.00281 0.00213 2.85486 R18 2.05239 0.00000 0.00000 -0.00039 -0.00039 2.05200 R19 2.69654 0.00117 0.00000 -0.03754 -0.03728 2.65926 R20 2.05280 0.00000 0.00000 -0.00042 -0.00042 2.05238 R21 2.59135 0.00066 0.00000 0.03120 0.03141 2.62276 R22 2.05914 0.00000 0.00000 -0.00078 -0.00078 2.05836 R23 2.85137 0.00025 0.00000 0.00306 0.00330 2.85466 R24 2.08954 0.00012 0.00000 -0.00002 -0.00021 2.08933 R25 2.10094 0.00001 0.00000 -0.00142 -0.00142 2.09952 R26 2.91381 0.00060 0.00000 0.00130 0.00147 2.91529 R27 2.08974 0.00001 0.00000 -0.00043 -0.00043 2.08931 R28 2.10100 0.00001 0.00000 -0.00123 -0.00123 2.09977 A1 2.33056 0.00093 0.00000 -0.03223 -0.03496 2.29560 A2 1.94945 -0.00018 0.00000 -0.00532 -0.00821 1.94125 A3 1.91217 -0.00007 0.00000 -0.00727 -0.00758 1.90458 A4 1.88678 -0.00011 0.00000 0.00020 0.00027 1.88705 A5 1.75963 0.00102 0.00000 0.02278 0.02245 1.78208 A6 1.82485 0.00152 0.00000 -0.05210 -0.05346 1.77138 A7 0.98218 -0.00103 0.00000 -0.01491 -0.01509 0.96710 A8 2.33657 0.00142 0.00000 -0.03275 -0.03519 2.30139 A9 1.91436 0.00006 0.00000 -0.00750 -0.00791 1.90645 A10 1.88059 -0.00057 0.00000 0.00068 0.00004 1.88063 A11 1.95226 -0.00065 0.00000 -0.00663 -0.01084 1.94142 A12 1.75889 0.00127 0.00000 0.02246 0.02257 1.78146 A13 1.86577 0.00018 0.00000 0.00481 0.00514 1.87091 A14 1.86574 0.00025 0.00000 0.00479 0.00509 1.87082 A15 1.85822 -0.00037 0.00000 0.00066 0.00014 1.85836 A16 1.89548 -0.00007 0.00000 0.00127 0.00143 1.89691 A17 1.88755 0.00024 0.00000 -0.00129 -0.00122 1.88632 A18 1.89679 -0.00011 0.00000 0.00116 0.00131 1.89810 A19 1.88761 0.00027 0.00000 -0.00132 -0.00124 1.88637 A20 2.03089 0.00000 0.00000 -0.00039 -0.00040 2.03049 A21 1.70243 -0.00028 0.00000 0.01093 0.01047 1.71290 A22 1.68353 0.00060 0.00000 0.03254 0.03354 1.71706 A23 1.64344 -0.00056 0.00000 0.02410 0.02402 1.66745 A24 1.37294 0.00026 0.00000 0.01521 0.01572 1.38867 A25 2.14906 -0.00024 0.00000 0.03422 0.03402 2.18308 A26 1.47685 -0.00014 0.00000 0.01897 0.01908 1.49593 A27 2.10393 0.00030 0.00000 -0.00959 -0.01038 2.09355 A28 2.01216 0.00010 0.00000 0.00289 0.00218 2.01433 A29 2.10936 -0.00033 0.00000 -0.01786 -0.01903 2.09033 A30 2.11947 0.00001 0.00000 -0.00966 -0.00932 2.11015 A31 2.06417 0.00004 0.00000 -0.00684 -0.00747 2.05670 A32 2.08071 -0.00003 0.00000 0.01771 0.01796 2.09867 A33 2.07988 -0.00013 0.00000 0.01776 0.01798 2.09786 A34 2.06557 0.00029 0.00000 -0.00715 -0.00760 2.05797 A35 2.11940 -0.00015 0.00000 -0.00961 -0.00943 2.10996 A36 1.67224 0.00048 0.00000 0.03582 0.03687 1.70910 A37 1.70726 -0.00024 0.00000 0.00558 0.00513 1.71240 A38 1.63494 -0.00039 0.00000 0.02833 0.02839 1.66333 A39 2.13457 -0.00054 0.00000 0.03805 0.03735 2.17192 A40 1.37737 0.00018 0.00000 0.01007 0.01047 1.38784 A41 1.47244 0.00041 0.00000 0.02272 0.02367 1.49611 A42 2.10560 0.00032 0.00000 -0.00898 -0.00970 2.09590 A43 2.11269 -0.00054 0.00000 -0.01910 -0.02071 2.09199 A44 2.01254 0.00025 0.00000 0.00383 0.00323 2.01578 A45 1.94081 -0.00049 0.00000 -0.00186 -0.00205 1.93876 A46 1.87314 -0.00031 0.00000 0.00586 0.00582 1.87896 A47 1.97447 0.00064 0.00000 -0.00834 -0.00860 1.96587 A48 1.83741 0.00026 0.00000 0.00250 0.00258 1.83998 A49 1.92650 0.00001 0.00000 0.00115 0.00134 1.92784 A50 1.90529 -0.00015 0.00000 0.00173 0.00193 1.90722 A51 1.69701 0.00121 0.00000 -0.00280 -0.00299 1.69402 A52 1.97477 0.00010 0.00000 -0.00821 -0.00890 1.96587 A53 1.94029 -0.00013 0.00000 -0.00065 -0.00050 1.93978 A54 1.87363 0.00006 0.00000 0.00543 0.00568 1.87931 A55 1.92640 0.00007 0.00000 0.00134 0.00163 1.92803 A56 1.90525 -0.00013 0.00000 0.00152 0.00165 1.90690 A57 1.83728 0.00001 0.00000 0.00147 0.00135 1.83863 D1 1.14452 -0.00164 0.00000 0.09772 0.09481 1.23934 D2 -2.50257 0.00002 0.00000 -0.01933 -0.02046 -2.52302 D3 -0.02335 -0.00031 0.00000 0.01411 0.01371 -0.00964 D4 2.65027 0.00171 0.00000 -0.11558 -0.11425 2.53602 D5 -1.73318 0.00294 0.00000 -0.09271 -0.09177 -1.82496 D6 -2.66714 -0.00192 0.00000 0.12878 0.12714 -2.54000 D7 0.00648 0.00010 0.00000 -0.00090 -0.00082 0.00566 D8 1.90621 0.00133 0.00000 0.02197 0.02166 1.92787 D9 1.71345 -0.00301 0.00000 0.10566 0.10455 1.81800 D10 -1.89611 -0.00099 0.00000 -0.02402 -0.02342 -1.91953 D11 0.00362 0.00024 0.00000 -0.00115 -0.00094 0.00268 D12 -2.84005 -0.00142 0.00000 0.07703 0.07802 -2.76203 D13 -0.08024 0.00015 0.00000 -0.01913 -0.01919 -0.09943 D14 1.90606 0.00048 0.00000 -0.01080 -0.01110 1.89496 D15 3.13260 -0.00004 0.00000 -0.00700 -0.00731 3.12529 D16 1.00210 -0.00042 0.00000 -0.00687 -0.00723 0.99487 D17 -1.12233 -0.00008 0.00000 0.00197 0.00134 -1.12099 D18 1.12717 -0.00038 0.00000 -0.00922 -0.00915 1.11802 D19 -1.00333 -0.00076 0.00000 -0.00908 -0.00908 -1.01240 D20 -3.12776 -0.00041 0.00000 -0.00025 -0.00051 -3.12826 D21 -1.76415 0.00026 0.00000 0.00498 0.00575 -1.75840 D22 2.43829 -0.00023 0.00000 0.00221 0.00245 2.44074 D23 0.28070 0.00035 0.00000 -0.00037 0.00003 0.28073 D24 0.50042 0.00142 0.00000 -0.06704 -0.06678 0.43364 D25 -0.38932 -0.00046 0.00000 -0.00047 -0.00090 -0.39022 D26 0.06996 -0.00032 0.00000 0.02051 0.02044 0.09040 D27 2.85362 0.00179 0.00000 -0.08625 -0.08669 2.76692 D28 -1.90984 -0.00030 0.00000 0.01186 0.01266 -1.89718 D29 -1.00798 0.00020 0.00000 0.00888 0.00888 -0.99910 D30 -3.13866 -0.00019 0.00000 0.00889 0.00887 -3.12979 D31 1.11675 -0.00034 0.00000 -0.00102 -0.00079 1.11596 D32 0.99732 0.00063 0.00000 0.01071 0.01018 1.00750 D33 -1.13336 0.00024 0.00000 0.01072 0.01017 -1.12319 D34 3.12204 0.00008 0.00000 0.00081 0.00051 3.12256 D35 -0.11646 0.00043 0.00000 -0.03192 -0.03199 -0.14845 D36 1.92318 0.00007 0.00000 -0.02958 -0.02967 1.89351 D37 -2.14149 0.00018 0.00000 -0.03009 -0.03003 -2.17152 D38 0.12024 -0.00036 0.00000 0.03146 0.03157 0.15180 D39 -1.91853 -0.00003 0.00000 0.02905 0.02916 -1.88937 D40 2.14522 -0.00013 0.00000 0.02965 0.02962 2.17484 D41 1.78068 0.00006 0.00000 0.03029 0.03026 1.81094 D42 -1.15194 -0.00001 0.00000 0.02152 0.02164 -1.13030 D43 1.67153 0.00036 0.00000 0.03590 0.03642 1.70795 D44 -1.26110 0.00029 0.00000 0.02713 0.02780 -1.23329 D45 -0.01212 -0.00005 0.00000 -0.00082 -0.00052 -0.01265 D46 -2.94475 -0.00012 0.00000 -0.00959 -0.00914 -2.95389 D47 -2.77838 -0.00030 0.00000 0.07535 0.07486 -2.70352 D48 0.57218 -0.00037 0.00000 0.06658 0.06624 0.63842 D49 -0.98021 0.00044 0.00000 -0.00352 -0.00300 -0.98320 D50 -2.98114 0.00057 0.00000 -0.00886 -0.00832 -2.98946 D51 1.19935 0.00056 0.00000 -0.00988 -0.00937 1.18998 D52 -0.53329 -0.00034 0.00000 -0.00523 -0.00588 -0.53917 D53 -2.53422 -0.00021 0.00000 -0.01058 -0.01120 -2.54543 D54 1.64627 -0.00022 0.00000 -0.01160 -0.01225 1.63401 D55 0.77150 -0.00013 0.00000 0.02106 0.02112 0.79263 D56 -1.22943 -0.00001 0.00000 0.01571 0.01580 -1.21363 D57 2.95106 -0.00001 0.00000 0.01469 0.01475 2.96581 D58 -2.72677 0.00014 0.00000 -0.05359 -0.05329 -2.78006 D59 1.55548 0.00027 0.00000 -0.05894 -0.05862 1.49686 D60 -0.54722 0.00026 0.00000 -0.05996 -0.05966 -0.60688 D61 2.93570 0.00012 0.00000 0.00475 0.00480 2.94050 D62 -0.00433 0.00009 0.00000 0.00051 0.00072 -0.00361 D63 -0.00168 0.00005 0.00000 -0.00054 -0.00044 -0.00212 D64 -2.94171 0.00002 0.00000 -0.00478 -0.00452 -2.94623 D65 1.14577 -0.00001 0.00000 -0.01815 -0.01840 1.12736 D66 1.25638 -0.00002 0.00000 -0.02381 -0.02401 1.23237 D67 2.93760 0.00009 0.00000 0.00891 0.00841 2.94601 D68 -0.56193 0.00025 0.00000 -0.07035 -0.07010 -0.63204 D69 -1.78949 -0.00005 0.00000 -0.02579 -0.02582 -1.81531 D70 -1.67888 -0.00006 0.00000 -0.03145 -0.03143 -1.71031 D71 0.00234 0.00005 0.00000 0.00126 0.00099 0.00334 D72 2.78600 0.00021 0.00000 -0.07800 -0.07752 2.70847 D73 -1.19544 -0.00047 0.00000 0.01256 0.01202 -1.18342 D74 0.98380 -0.00039 0.00000 0.00750 0.00699 0.99079 D75 2.98459 -0.00041 0.00000 0.01201 0.01159 2.99618 D76 -1.64099 0.00031 0.00000 0.01401 0.01479 -1.62620 D77 0.53825 0.00038 0.00000 0.00895 0.00976 0.54802 D78 2.53904 0.00037 0.00000 0.01346 0.01436 2.55340 D79 0.53312 -0.00022 0.00000 0.06925 0.06883 0.60195 D80 2.71236 -0.00015 0.00000 0.06419 0.06381 2.77616 D81 -1.57004 -0.00017 0.00000 0.06869 0.06840 -1.50164 D82 -2.94842 -0.00005 0.00000 -0.00822 -0.00847 -2.95688 D83 -0.76918 0.00002 0.00000 -0.01327 -0.01349 -0.78267 D84 1.23161 0.00001 0.00000 -0.00877 -0.00890 1.22272 D85 0.54881 0.00093 0.00000 -0.00173 -0.00114 0.54767 D86 2.57188 0.00047 0.00000 0.00567 0.00617 2.57805 D87 -1.65744 0.00045 0.00000 0.00969 0.01058 -1.64686 D88 0.00764 -0.00008 0.00000 -0.00551 -0.00550 0.00214 D89 -2.17910 -0.00004 0.00000 0.00053 0.00059 -2.17851 D90 2.09272 -0.00002 0.00000 -0.00287 -0.00291 2.08981 D91 2.19493 -0.00023 0.00000 -0.01339 -0.01362 2.18131 D92 0.00819 -0.00020 0.00000 -0.00736 -0.00753 0.00066 D93 -2.00318 -0.00018 0.00000 -0.01075 -0.01103 -2.01421 D94 -2.07666 0.00000 0.00000 -0.00875 -0.00864 -2.08530 D95 2.01979 0.00004 0.00000 -0.00271 -0.00256 2.01723 D96 0.00842 0.00006 0.00000 -0.00611 -0.00605 0.00237 Item Value Threshold Converged? Maximum Force 0.010589 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.093883 0.001800 NO RMS Displacement 0.021550 0.001200 NO Predicted change in Energy= 2.290378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610825 0.707039 -0.944660 2 1 0 0.292990 1.427671 -1.673745 3 6 0 0.608937 -0.692342 -0.961150 4 1 0 0.283980 -1.398959 -1.699668 5 8 0 1.739299 -1.167014 -0.261980 6 8 0 1.748391 1.160126 -0.239751 7 6 0 2.405208 -0.010981 0.313253 8 1 0 2.251687 -0.021428 1.400301 9 1 0 3.446931 -0.011690 -0.031300 10 6 0 -0.967407 1.351124 0.300855 11 1 0 -0.806544 2.425167 0.210883 12 6 0 -0.591919 0.688635 1.462340 13 1 0 -0.126609 1.224319 2.284316 14 6 0 -0.602639 -0.718481 1.449045 15 1 0 -0.143622 -1.275976 2.260252 16 6 0 -0.991708 -1.354223 0.278259 17 1 0 -0.841511 -2.426939 0.163538 18 6 0 -2.072650 0.786706 -0.560639 19 1 0 -2.014716 1.182163 -1.591495 20 1 0 -3.038404 1.157759 -0.155666 21 6 0 -2.085417 -0.755879 -0.574831 22 1 0 -2.033203 -1.133407 -1.612679 23 1 0 -3.058407 -1.117968 -0.178809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073263 0.000000 3 C 1.399480 2.258776 0.000000 4 H 2.260993 2.826763 1.072527 0.000000 5 O 2.291633 3.288963 1.411336 2.058810 0.000000 6 O 1.412885 2.060609 2.291378 3.290103 2.327264 7 C 2.306016 3.237182 2.305416 3.236965 1.452838 8 H 2.953293 3.922517 2.953845 3.921641 2.082807 9 H 3.065012 3.836238 3.063024 3.835652 2.074606 10 C 2.111153 2.343823 2.872851 3.623675 3.739527 11 H 2.509218 2.399123 3.618854 4.411732 4.428168 12 C 2.690833 3.341297 3.036850 3.888900 3.442570 13 H 3.352264 3.985431 3.840269 4.787724 3.960266 14 C 3.038820 3.893576 2.697710 3.341188 2.934870 15 H 3.843566 4.793398 3.359226 3.984838 3.149431 16 C 2.883131 3.633140 2.129856 2.354056 2.790216 17 H 3.627561 4.418226 2.525380 2.407283 2.903284 18 C 2.711984 2.691857 3.088511 3.410018 4.293853 19 H 2.745469 2.322185 3.285523 3.458019 4.623729 20 H 3.760655 3.670913 4.168306 4.467548 5.314350 21 C 3.089761 3.410619 2.722650 2.700528 3.859451 22 H 3.290041 3.460351 2.756797 2.333971 4.007154 23 H 4.168985 4.466204 3.773940 3.682868 4.798677 6 7 8 9 10 6 O 0.000000 7 C 1.452142 0.000000 8 H 2.083062 1.097885 0.000000 9 H 2.074040 1.097225 1.864989 0.000000 10 C 2.775661 3.637310 3.668140 4.631843 0.000000 11 H 2.886362 4.032449 4.093082 4.908051 1.089743 12 C 2.931973 3.285214 2.931575 4.362765 1.388860 13 H 3.144942 3.438191 2.826599 4.433958 2.158041 14 C 3.450875 3.292070 2.938611 4.369209 2.394716 15 H 3.970431 3.447833 2.837412 4.443163 3.379277 16 C 3.754788 3.653021 3.681702 4.647551 2.705551 17 H 4.442665 4.049747 4.109007 4.925659 3.782654 18 C 3.852631 4.631545 4.816457 5.602089 1.510729 19 H 3.998584 4.958567 5.348053 5.804229 2.169422 20 H 4.787534 5.587374 5.638845 6.591103 2.129514 21 C 4.299004 4.637810 4.821933 5.608575 2.540912 22 H 4.630948 4.966744 5.354888 5.812992 3.312164 23 H 5.319656 5.596306 5.647396 6.600381 3.270898 11 12 13 14 15 11 H 0.000000 12 C 2.151221 0.000000 13 H 2.490677 1.085870 0.000000 14 C 3.384840 1.407220 2.167661 0.000000 15 H 4.282270 2.167332 2.500469 1.086073 0.000000 16 C 3.784523 2.394817 3.379577 1.387906 2.157236 17 H 4.852463 3.384669 4.282578 2.151376 2.491581 18 C 2.209711 2.508910 3.474529 2.909528 3.991645 19 H 2.500660 3.404972 4.311454 3.853738 4.937550 20 H 2.592659 2.970406 3.799539 3.468188 4.487704 21 C 3.517373 2.909850 3.991596 2.509204 3.475452 22 H 4.182525 3.853943 4.937666 3.404825 4.311663 23 H 4.216225 3.469979 4.488734 2.973264 3.803940 16 17 18 19 20 16 C 0.000000 17 H 1.089238 0.000000 18 C 2.540819 3.516767 0.000000 19 H 3.312972 4.181169 1.105625 0.000000 20 H 3.269145 4.216431 1.111019 1.763559 0.000000 21 C 1.510622 2.210188 1.542703 2.189660 2.178507 22 H 2.170050 2.499660 2.189790 2.315741 2.895299 23 H 2.129782 2.597159 2.178370 2.894059 2.275933 21 22 23 21 C 0.000000 22 H 1.105614 0.000000 23 H 1.111149 1.762743 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612959 0.705053 -0.944179 2 1 0 0.296420 1.422650 -1.676812 3 6 0 0.613522 -0.694378 -0.955903 4 1 0 0.292334 -1.404063 -1.693126 5 8 0 1.742266 -1.164718 -0.251214 6 8 0 1.747300 1.162496 -0.236890 7 6 0 2.404201 -0.005589 0.322372 8 1 0 2.246934 -0.012599 1.408912 9 1 0 3.447110 -0.005676 -0.018572 10 6 0 -0.970677 1.350656 0.293667 11 1 0 -0.811340 2.424661 0.200589 12 6 0 -0.598080 0.692773 1.458697 13 1 0 -0.136537 1.232052 2.280445 14 6 0 -0.606347 -0.714397 1.450164 15 1 0 -0.149190 -1.268336 2.264849 16 6 0 -0.990271 -1.354791 0.280215 17 1 0 -0.837843 -2.427631 0.169672 18 6 0 -2.071962 0.781405 -0.569713 19 1 0 -2.011134 1.173450 -1.601706 20 1 0 -3.039746 1.152171 -0.169350 21 6 0 -2.082041 -0.761239 -0.578688 22 1 0 -2.025587 -1.142208 -1.615055 23 1 0 -3.055776 -1.123653 -0.184800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9576685 1.0858728 0.9982543 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 382.5011595503 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001734 0.001090 -0.000762 Ang= 0.25 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) = -0.630995842869E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 -0.003330832 0.006613710 0.003211628 2 1 0.000444926 0.000047884 -0.001311862 3 6 -0.003446349 -0.006707800 0.003188814 4 1 0.000088511 0.000004267 -0.001244323 5 8 0.000778138 -0.000058327 0.000020134 6 8 0.000641449 0.000121803 -0.000078771 7 6 0.000034401 -0.000045337 0.000226548 8 1 0.000002244 -0.000000329 0.000004953 9 1 -0.000004943 0.000003097 0.000003739 10 6 0.002002812 0.001451732 -0.006332831 11 1 -0.000196959 0.000244599 0.000152416 12 6 0.001904173 -0.005857004 0.003939383 13 1 -0.000410550 0.000014289 0.000264644 14 6 0.002029769 0.005652724 0.004083255 15 1 -0.000413876 -0.000011794 0.000268337 16 6 0.001920859 -0.001098297 -0.006736349 17 1 -0.000249980 -0.000239681 0.000152490 18 6 -0.000861373 -0.000117387 0.000087148 19 1 -0.000113904 -0.000022830 0.000015685 20 1 -0.000145632 -0.000079752 -0.000123421 21 6 -0.000648004 0.000000734 0.000221814 22 1 0.000053430 0.000019374 0.000048924 23 1 -0.000078309 0.000064325 -0.000062358 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736349 RMS 0.002224741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005065950 RMS 0.000801743 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 --- -0.05993 0.00087 0.00306 0.00463 0.00503 Eigenvalues --- 0.00805 0.00914 0.00961 0.01178 0.01375 Eigenvalues --- 0.01521 0.01593 0.01803 0.01864 0.02184 Eigenvalues --- 0.02435 0.02573 0.02669 0.02752 0.02881 Eigenvalues --- 0.03489 0.04269 0.04885 0.04997 0.05175 Eigenvalues --- 0.05205 0.05660 0.05717 0.06508 0.06743 Eigenvalues --- 0.07115 0.07502 0.08541 0.08932 0.09883 Eigenvalues --- 0.10203 0.10388 0.10732 0.12584 0.19253 Eigenvalues --- 0.21160 0.22080 0.22740 0.23498 0.23922 Eigenvalues --- 0.24809 0.25125 0.25162 0.26326 0.26567 Eigenvalues --- 0.26853 0.27593 0.28141 0.29522 0.30618 Eigenvalues --- 0.32031 0.32461 0.35138 0.35875 0.42082 Eigenvalues --- 0.52541 0.53024 0.59823 Eigenvectors required to have negative eigenvalues: R9 R4 D6 D9 D4 1 -0.51014 -0.48635 0.21194 0.19543 -0.18998 D27 D5 R5 D12 R10 1 -0.17655 -0.17252 -0.16843 0.15549 -0.14313 RFO step: Lambda0=6.824058887D-04 Lambda=-2.66127524D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632310 RMS(Int)= 0.00004902 Iteration 2 RMS(Cart)= 0.00004679 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00080 0.00000 0.00032 0.00034 2.02851 R2 2.64463 0.00454 0.00000 -0.00128 -0.00128 2.64335 R3 2.66997 0.00029 0.00000 -0.00194 -0.00192 2.66804 R4 3.98950 -0.00264 0.00000 0.05558 0.05555 4.04505 R5 4.42918 -0.00063 0.00000 0.02452 0.02451 4.45369 R6 4.38829 0.00018 0.00000 0.00365 0.00369 4.39198 R7 2.02678 0.00090 0.00000 0.00085 0.00087 2.02765 R8 2.66704 0.00042 0.00000 -0.00092 -0.00091 2.66613 R9 4.02484 -0.00290 0.00000 0.04313 0.04313 4.06797 R10 4.44852 -0.00058 0.00000 0.01310 0.01309 4.46161 R11 2.74547 0.00077 0.00000 0.00106 0.00103 2.74649 R12 2.74415 0.00081 0.00000 0.00153 0.00151 2.74566 R13 2.07470 0.00000 0.00000 -0.00006 -0.00006 2.07464 R14 2.07345 -0.00001 0.00000 -0.00012 -0.00012 2.07334 R15 2.05932 0.00020 0.00000 -0.00068 -0.00068 2.05863 R16 2.62457 0.00506 0.00000 -0.00126 -0.00124 2.62333 R17 2.85486 0.00083 0.00000 -0.00086 -0.00087 2.85399 R18 2.05200 0.00003 0.00000 0.00023 0.00023 2.05222 R19 2.65926 -0.00352 0.00000 0.00176 0.00180 2.66106 R20 2.05238 0.00003 0.00000 0.00007 0.00007 2.05245 R21 2.62276 0.00507 0.00000 -0.00070 -0.00069 2.62207 R22 2.05836 0.00019 0.00000 -0.00025 -0.00025 2.05811 R23 2.85466 0.00059 0.00000 -0.00141 -0.00142 2.85324 R24 2.08933 0.00008 0.00000 0.00019 0.00018 2.08951 R25 2.09952 0.00005 0.00000 0.00043 0.00043 2.09995 R26 2.91529 0.00045 0.00000 -0.00029 -0.00030 2.91499 R27 2.08931 -0.00005 0.00000 0.00028 0.00028 2.08958 R28 2.09977 0.00003 0.00000 0.00031 0.00031 2.10007 A1 2.29560 -0.00062 0.00000 0.00364 0.00352 2.29912 A2 1.94125 0.00059 0.00000 0.00667 0.00657 1.94781 A3 1.90458 -0.00035 0.00000 0.00145 0.00143 1.90601 A4 1.88705 -0.00019 0.00000 -0.00312 -0.00311 1.88394 A5 1.78208 0.00021 0.00000 -0.00284 -0.00284 1.77924 A6 1.77138 -0.00049 0.00000 0.00962 0.00963 1.78101 A7 0.96710 0.00023 0.00000 -0.00363 -0.00364 0.96346 A8 2.30139 -0.00080 0.00000 0.00106 0.00096 2.30234 A9 1.90645 -0.00044 0.00000 0.00064 0.00064 1.90709 A10 1.88063 -0.00016 0.00000 0.00031 0.00028 1.88091 A11 1.94142 0.00075 0.00000 0.00802 0.00796 1.94938 A12 1.78146 0.00029 0.00000 -0.00292 -0.00291 1.77855 A13 1.87091 -0.00008 0.00000 -0.00138 -0.00136 1.86955 A14 1.87082 -0.00008 0.00000 -0.00143 -0.00140 1.86942 A15 1.85836 0.00092 0.00000 0.00060 0.00058 1.85894 A16 1.89691 -0.00011 0.00000 0.00007 0.00008 1.89699 A17 1.88632 -0.00030 0.00000 -0.00034 -0.00033 1.88600 A18 1.89810 -0.00009 0.00000 -0.00032 -0.00032 1.89777 A19 1.88637 -0.00033 0.00000 -0.00034 -0.00033 1.88604 A20 2.03049 0.00001 0.00000 0.00036 0.00036 2.03085 A21 1.71290 0.00005 0.00000 0.00019 0.00018 1.71309 A22 1.71706 -0.00012 0.00000 -0.01504 -0.01499 1.70207 A23 1.66745 0.00029 0.00000 -0.00490 -0.00490 1.66255 A24 1.38867 -0.00001 0.00000 0.00215 0.00215 1.39081 A25 2.18308 0.00020 0.00000 -0.01793 -0.01790 2.16518 A26 1.49593 0.00007 0.00000 -0.00329 -0.00328 1.49264 A27 2.09355 -0.00003 0.00000 0.00285 0.00281 2.09635 A28 2.01433 0.00010 0.00000 0.00111 0.00108 2.01541 A29 2.09033 -0.00017 0.00000 0.00479 0.00463 2.09496 A30 2.11015 0.00007 0.00000 -0.00028 -0.00028 2.10987 A31 2.05670 0.00006 0.00000 0.00413 0.00408 2.06078 A32 2.09867 -0.00008 0.00000 -0.00206 -0.00206 2.09662 A33 2.09786 -0.00008 0.00000 -0.00171 -0.00170 2.09616 A34 2.05797 0.00007 0.00000 0.00344 0.00337 2.06134 A35 2.10996 0.00006 0.00000 -0.00003 -0.00002 2.10994 A36 1.70910 -0.00006 0.00000 -0.01227 -0.01222 1.69688 A37 1.71240 -0.00001 0.00000 0.00155 0.00153 1.71392 A38 1.66333 0.00032 0.00000 -0.00442 -0.00440 1.65892 A39 2.17192 0.00030 0.00000 -0.01341 -0.01340 2.15852 A40 1.38784 -0.00002 0.00000 0.00371 0.00371 1.39156 A41 1.49611 0.00003 0.00000 -0.00516 -0.00514 1.49097 A42 2.09590 -0.00005 0.00000 0.00161 0.00161 2.09751 A43 2.09199 -0.00022 0.00000 0.00459 0.00446 2.09645 A44 2.01578 0.00017 0.00000 0.00031 0.00030 2.01607 A45 1.93876 -0.00009 0.00000 -0.00023 -0.00022 1.93854 A46 1.87896 0.00019 0.00000 -0.00016 -0.00016 1.87880 A47 1.96587 -0.00001 0.00000 0.00352 0.00350 1.96937 A48 1.83998 -0.00001 0.00000 -0.00125 -0.00124 1.83874 A49 1.92784 0.00011 0.00000 -0.00127 -0.00126 1.92658 A50 1.90722 -0.00018 0.00000 -0.00092 -0.00093 1.90628 A51 1.69402 -0.00008 0.00000 0.00464 0.00463 1.69865 A52 1.96587 0.00021 0.00000 0.00390 0.00385 1.96972 A53 1.93978 -0.00016 0.00000 -0.00133 -0.00131 1.93847 A54 1.87931 0.00008 0.00000 -0.00050 -0.00049 1.87882 A55 1.92803 0.00005 0.00000 -0.00133 -0.00130 1.92673 A56 1.90690 -0.00022 0.00000 -0.00076 -0.00076 1.90614 A57 1.83863 0.00003 0.00000 -0.00024 -0.00025 1.83838 D1 1.23934 0.00033 0.00000 -0.01587 -0.01591 1.22343 D2 -2.52302 -0.00046 0.00000 0.00823 0.00828 -2.51475 D3 -0.00964 0.00012 0.00000 0.00036 0.00037 -0.00927 D4 2.53602 -0.00061 0.00000 0.02272 0.02273 2.55875 D5 -1.82496 -0.00055 0.00000 0.01979 0.01980 -1.80515 D6 -2.54000 0.00065 0.00000 -0.02473 -0.02473 -2.56473 D7 0.00566 -0.00008 0.00000 -0.00237 -0.00236 0.00330 D8 1.92787 -0.00003 0.00000 -0.00530 -0.00529 1.92258 D9 1.81800 0.00067 0.00000 -0.02059 -0.02059 1.79741 D10 -1.91953 -0.00006 0.00000 0.00176 0.00178 -1.91775 D11 0.00268 -0.00001 0.00000 -0.00116 -0.00115 0.00153 D12 -2.76203 0.00077 0.00000 -0.01747 -0.01749 -2.77952 D13 -0.09943 -0.00003 0.00000 0.00145 0.00145 -0.09798 D14 1.89496 -0.00028 0.00000 -0.00285 -0.00286 1.89211 D15 3.12529 0.00000 0.00000 0.00280 0.00279 3.12809 D16 0.99487 0.00004 0.00000 0.00370 0.00367 0.99853 D17 -1.12099 0.00017 0.00000 0.00295 0.00291 -1.11808 D18 1.11802 0.00037 0.00000 0.00369 0.00370 1.12172 D19 -1.01240 0.00042 0.00000 0.00459 0.00457 -1.00783 D20 -3.12826 0.00055 0.00000 0.00384 0.00382 -3.12444 D21 -1.75840 -0.00020 0.00000 0.00008 0.00011 -1.75828 D22 2.44074 -0.00020 0.00000 -0.00164 -0.00160 2.43914 D23 0.28073 -0.00011 0.00000 0.00165 0.00165 0.28237 D24 0.43364 -0.00077 0.00000 0.00883 0.00881 0.44244 D25 -0.39022 0.00005 0.00000 -0.00232 -0.00232 -0.39255 D26 0.09040 0.00015 0.00000 0.00234 0.00233 0.09272 D27 2.76692 -0.00089 0.00000 0.01779 0.01783 2.78476 D28 -1.89718 0.00037 0.00000 0.00313 0.00314 -1.89403 D29 -0.99910 -0.00003 0.00000 -0.00197 -0.00193 -1.00102 D30 -3.12979 0.00004 0.00000 -0.00090 -0.00089 -3.13068 D31 1.11596 -0.00019 0.00000 -0.00058 -0.00055 1.11541 D32 1.00750 -0.00045 0.00000 -0.00245 -0.00242 1.00508 D33 -1.12319 -0.00038 0.00000 -0.00139 -0.00138 -1.12458 D34 3.12256 -0.00062 0.00000 -0.00107 -0.00104 3.12151 D35 -0.14845 -0.00028 0.00000 -0.00142 -0.00140 -0.14985 D36 1.89351 0.00005 0.00000 -0.00144 -0.00143 1.89208 D37 -2.17152 -0.00021 0.00000 -0.00117 -0.00116 -2.17267 D38 0.15180 0.00023 0.00000 0.00000 -0.00001 0.15179 D39 -1.88937 -0.00008 0.00000 -0.00024 -0.00024 -1.88962 D40 2.17484 0.00019 0.00000 -0.00025 -0.00026 2.17458 D41 1.81094 0.00006 0.00000 0.00083 0.00085 1.81179 D42 -1.13030 -0.00021 0.00000 -0.00897 -0.00897 -1.13927 D43 1.70795 0.00018 0.00000 0.00220 0.00219 1.71014 D44 -1.23329 -0.00008 0.00000 -0.00760 -0.00763 -1.24092 D45 -0.01265 0.00008 0.00000 0.00926 0.00928 -0.00336 D46 -2.95389 -0.00019 0.00000 -0.00054 -0.00053 -2.95443 D47 -2.70352 0.00029 0.00000 -0.01292 -0.01295 -2.71647 D48 0.63842 0.00002 0.00000 -0.02272 -0.02277 0.61565 D49 -0.98320 -0.00008 0.00000 0.00026 0.00029 -0.98291 D50 -2.98946 -0.00012 0.00000 0.00197 0.00199 -2.98748 D51 1.18998 -0.00002 0.00000 0.00107 0.00110 1.19108 D52 -0.53917 0.00014 0.00000 -0.00231 -0.00230 -0.54147 D53 -2.54543 0.00010 0.00000 -0.00060 -0.00060 -2.54603 D54 1.63401 0.00021 0.00000 -0.00150 -0.00149 1.63252 D55 0.79263 0.00015 0.00000 -0.00178 -0.00177 0.79086 D56 -1.21363 0.00010 0.00000 -0.00007 -0.00007 -1.21370 D57 2.96581 0.00021 0.00000 -0.00097 -0.00096 2.96485 D58 -2.78006 -0.00008 0.00000 0.01982 0.01986 -2.76021 D59 1.49686 -0.00013 0.00000 0.02153 0.02155 1.51841 D60 -0.60688 -0.00002 0.00000 0.02062 0.02066 -0.58622 D61 2.94050 0.00030 0.00000 0.01100 0.01101 2.95151 D62 -0.00361 0.00001 0.00000 0.00151 0.00151 -0.00210 D63 -0.00212 0.00002 0.00000 0.00106 0.00106 -0.00106 D64 -2.94623 -0.00027 0.00000 -0.00843 -0.00843 -2.95466 D65 1.12736 0.00027 0.00000 0.00914 0.00915 1.13652 D66 1.23237 0.00008 0.00000 0.00645 0.00647 1.23884 D67 2.94601 0.00021 0.00000 0.00369 0.00370 2.94971 D68 -0.63204 -0.00002 0.00000 0.02071 0.02074 -0.61129 D69 -1.81531 0.00000 0.00000 -0.00022 -0.00023 -1.81554 D70 -1.71031 -0.00020 0.00000 -0.00291 -0.00291 -1.71322 D71 0.00334 -0.00007 0.00000 -0.00567 -0.00568 -0.00234 D72 2.70847 -0.00029 0.00000 0.01134 0.01136 2.71984 D73 -1.18342 -0.00005 0.00000 -0.00461 -0.00464 -1.18806 D74 0.99079 0.00004 0.00000 -0.00444 -0.00447 0.98632 D75 2.99618 0.00005 0.00000 -0.00573 -0.00574 2.99044 D76 -1.62620 -0.00027 0.00000 -0.00269 -0.00268 -1.62888 D77 0.54802 -0.00018 0.00000 -0.00253 -0.00251 0.54551 D78 2.55340 -0.00018 0.00000 -0.00381 -0.00379 2.54962 D79 0.60195 0.00003 0.00000 -0.02069 -0.02072 0.58123 D80 2.77616 0.00012 0.00000 -0.02053 -0.02055 2.75562 D81 -1.50164 0.00013 0.00000 -0.02181 -0.02182 -1.52346 D82 -2.95688 -0.00024 0.00000 -0.00418 -0.00419 -2.96107 D83 -0.78267 -0.00014 0.00000 -0.00401 -0.00401 -0.78668 D84 1.22272 -0.00014 0.00000 -0.00529 -0.00529 1.21743 D85 0.54767 -0.00026 0.00000 0.00543 0.00543 0.55310 D86 2.57805 -0.00009 0.00000 0.00441 0.00443 2.58247 D87 -1.64686 -0.00026 0.00000 0.00196 0.00198 -1.64487 D88 0.00214 -0.00001 0.00000 0.00050 0.00051 0.00265 D89 -2.17851 0.00001 0.00000 0.00036 0.00036 -2.17814 D90 2.08981 0.00007 0.00000 0.00185 0.00184 2.09165 D91 2.18131 -0.00006 0.00000 0.00185 0.00185 2.18316 D92 0.00066 -0.00004 0.00000 0.00171 0.00171 0.00237 D93 -2.01421 0.00003 0.00000 0.00320 0.00318 -2.01102 D94 -2.08530 -0.00011 0.00000 -0.00091 -0.00090 -2.08620 D95 2.01723 -0.00010 0.00000 -0.00105 -0.00104 2.01619 D96 0.00237 -0.00003 0.00000 0.00043 0.00043 0.00280 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.029006 0.001800 NO RMS Displacement 0.006320 0.001200 NO Predicted change in Energy= 2.114626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623283 0.706630 -0.952381 2 1 0 0.293782 1.430094 -1.673704 3 6 0 0.619059 -0.692081 -0.967736 4 1 0 0.279608 -1.399850 -1.699267 5 8 0 1.745260 -1.168806 -0.264232 6 8 0 1.755860 1.159901 -0.241617 7 6 0 2.408636 -0.012688 0.315113 8 1 0 2.248739 -0.022951 1.401210 9 1 0 3.452181 -0.014113 -0.023678 10 6 0 -0.980082 1.357074 0.307814 11 1 0 -0.821893 2.431089 0.217138 12 6 0 -0.587460 0.690121 1.460262 13 1 0 -0.117649 1.224248 2.280848 14 6 0 -0.597145 -0.717953 1.446943 15 1 0 -0.133794 -1.273553 2.257033 16 6 0 -1.000878 -1.357897 0.283869 17 1 0 -0.854042 -2.431056 0.170220 18 6 0 -2.077475 0.786652 -0.558934 19 1 0 -2.015498 1.181478 -1.589901 20 1 0 -3.047238 1.155101 -0.160593 21 6 0 -2.087740 -0.755786 -0.573980 22 1 0 -2.028441 -1.131394 -1.612299 23 1 0 -3.063577 -1.118837 -0.185459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073442 0.000000 3 C 1.398802 2.260049 0.000000 4 H 2.261240 2.830095 1.072987 0.000000 5 O 2.291209 3.293581 1.410855 2.064181 0.000000 6 O 1.411868 2.064352 2.291157 3.294903 2.328841 7 C 2.304657 3.241854 2.304314 3.242639 1.453382 8 H 2.951912 3.922791 2.952201 3.922535 2.083308 9 H 3.063434 3.844971 3.062265 3.846178 2.074792 10 C 2.140549 2.356794 2.895396 3.635357 3.759628 11 H 2.535758 2.412883 3.637920 4.422896 4.447610 12 C 2.699447 3.338546 3.043246 3.886181 3.445442 13 H 3.357183 3.981222 3.842961 4.783828 3.959112 14 C 3.045593 3.891823 2.703792 3.336512 2.935686 15 H 3.846379 4.789908 3.362146 3.979844 3.146204 16 C 2.903185 3.644328 2.152677 2.360980 2.806678 17 H 3.645243 4.430128 2.547352 2.417339 2.922054 18 C 2.730439 2.698071 3.102429 3.411303 4.303948 19 H 2.755917 2.324136 3.292144 3.455825 4.628665 20 H 3.781637 3.677980 4.183933 4.468019 5.327224 21 C 3.103464 3.414543 2.736030 2.699152 3.867611 22 H 3.293245 3.457992 2.760021 2.325236 4.007431 23 H 4.184906 4.470322 3.788916 3.680688 4.809742 6 7 8 9 10 6 O 0.000000 7 C 1.452938 0.000000 8 H 2.083495 1.097852 0.000000 9 H 2.074443 1.097164 1.865116 0.000000 10 C 2.797522 3.655094 3.677672 4.651344 0.000000 11 H 2.910530 4.051908 4.105255 4.929982 1.089382 12 C 2.933978 3.283580 2.925061 4.360817 1.388205 13 H 3.142770 3.431653 2.815859 4.425841 2.157381 14 C 3.451695 3.288337 2.929877 4.365222 2.397914 15 H 3.966830 3.438719 2.823633 4.432500 3.381694 16 C 3.770284 3.665426 3.686535 4.661553 2.715157 17 H 4.458270 4.063812 4.116012 4.941940 3.792723 18 C 3.864512 4.639837 4.818064 5.612915 1.510266 19 H 4.005181 4.962668 5.346131 5.811885 2.168927 20 H 4.803783 5.599695 5.645742 6.605169 2.129162 21 C 4.307386 4.643283 4.821148 5.616372 2.543353 22 H 4.631386 4.965287 5.348285 5.814573 3.313361 23 H 5.331301 5.605288 5.651477 6.610726 3.273286 11 12 13 14 15 11 H 0.000000 12 C 2.152042 0.000000 13 H 2.492252 1.085990 0.000000 14 C 3.388125 1.408170 2.167362 0.000000 15 H 4.284743 2.167181 2.497967 1.086109 0.000000 16 C 3.793798 2.397748 3.381641 1.387541 2.156925 17 H 4.862478 3.387776 4.284656 2.151916 2.492661 18 C 2.209739 2.511297 3.478040 2.911829 3.993996 19 H 2.500322 3.403560 4.311190 3.852530 4.936283 20 H 2.592872 2.982262 3.814171 3.477852 4.497936 21 C 3.519149 2.911980 3.993975 2.511460 3.478594 22 H 4.182569 3.851620 4.935257 3.402719 4.310641 23 H 4.217725 3.480213 4.500134 2.984749 3.817503 16 17 18 19 20 16 C 0.000000 17 H 1.089104 0.000000 18 C 2.543319 3.518821 0.000000 19 H 3.314951 4.182991 1.105723 0.000000 20 H 3.271131 4.216642 1.111248 1.762982 0.000000 21 C 1.509871 2.209609 1.542546 2.188677 2.177846 22 H 2.168557 2.499141 2.188808 2.313017 2.893692 23 H 2.128884 2.594315 2.177790 2.891778 2.274132 21 22 23 21 C 0.000000 22 H 1.105759 0.000000 23 H 1.111312 1.762820 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624332 0.703546 -0.951939 2 1 0 0.296268 1.422353 -1.678554 3 6 0 0.623923 -0.695232 -0.960014 4 1 0 0.289786 -1.407714 -1.689413 5 8 0 1.748098 -1.165244 -0.248797 6 8 0 1.752360 1.163568 -0.238286 7 6 0 2.405666 -0.004339 0.327589 8 1 0 2.240727 -0.009380 1.412969 9 1 0 3.450782 -0.004710 -0.006328 10 6 0 -0.986635 1.356211 0.297367 11 1 0 -0.830899 2.430162 0.201824 12 6 0 -0.597615 0.696330 1.455094 13 1 0 -0.133072 1.235988 2.275060 14 6 0 -0.603470 -0.711816 1.449078 15 1 0 -0.142422 -1.261938 2.264206 16 6 0 -1.000053 -1.358895 0.287493 17 1 0 -0.849817 -2.432230 0.180131 18 6 0 -2.078438 0.778323 -0.571493 19 1 0 -2.012705 1.167942 -1.604207 20 1 0 -3.051033 1.146221 -0.179599 21 6 0 -2.084505 -0.764195 -0.578537 22 1 0 -2.019354 -1.145042 -1.614594 23 1 0 -3.061171 -1.127852 -0.192673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528147 1.0803473 0.9932135 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 382.0685146549 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000931 0.000447 -0.000406 Ang= 0.13 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) = -0.616402028066E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 0.000943874 -0.001205582 -0.000863114 2 1 0.000029045 0.000004117 0.000163380 3 6 0.000876278 0.001205327 -0.000750871 4 1 -0.000017271 -0.000019097 0.000169139 5 8 -0.000135690 0.000007059 0.000002182 6 8 -0.000192900 -0.000027438 -0.000017567 7 6 0.000004391 -0.000013719 -0.000008583 8 1 -0.000013381 0.000001088 -0.000007472 9 1 0.000007042 -0.000000914 0.000012960 10 6 -0.000792553 -0.000055522 0.001457407 11 1 0.000092132 -0.000072403 -0.000055819 12 6 -0.000349614 0.001341822 -0.000638872 13 1 0.000079741 0.000002748 -0.000035854 14 6 -0.000341483 -0.001293453 -0.000624581 15 1 0.000080940 -0.000004153 -0.000038237 16 6 -0.000676370 0.000096129 0.001308090 17 1 0.000079210 0.000060737 -0.000054920 18 6 0.000192707 -0.000034691 -0.000029889 19 1 -0.000048353 0.000025193 -0.000005578 20 1 0.000020087 -0.000001343 0.000029077 21 6 0.000162522 -0.000004972 -0.000035407 22 1 -0.000023297 -0.000010582 -0.000006616 23 1 0.000022941 -0.000000350 0.000031145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457407 RMS 0.000474733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921138 RMS 0.000161745 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 --- -0.07755 0.00088 0.00305 0.00466 0.00505 Eigenvalues --- 0.00779 0.00913 0.01018 0.01175 0.01333 Eigenvalues --- 0.01522 0.01626 0.01802 0.01865 0.02185 Eigenvalues --- 0.02437 0.02582 0.02683 0.02754 0.02887 Eigenvalues --- 0.03506 0.04263 0.04884 0.05007 0.05207 Eigenvalues --- 0.05228 0.05680 0.05778 0.06508 0.06766 Eigenvalues --- 0.07119 0.07506 0.08541 0.08933 0.09888 Eigenvalues --- 0.10211 0.10387 0.10739 0.12587 0.19262 Eigenvalues --- 0.21184 0.22085 0.22755 0.23501 0.23923 Eigenvalues --- 0.24816 0.25125 0.25163 0.26327 0.26570 Eigenvalues --- 0.26854 0.27593 0.28141 0.29524 0.30620 Eigenvalues --- 0.32032 0.32465 0.35183 0.35909 0.42084 Eigenvalues --- 0.52549 0.53028 0.59849 Eigenvectors required to have negative eigenvalues: R9 R4 D6 D9 R5 1 0.50747 0.49682 -0.20390 -0.18750 0.18380 D4 D27 D5 D12 R10 1 0.18347 0.17305 0.16723 -0.15267 0.15064 RFO step: Lambda0=3.265086999D-05 Lambda=-1.17624813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183431 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 -0.00017 0.00000 -0.00011 -0.00011 2.02841 R2 2.64335 -0.00076 0.00000 0.00098 0.00098 2.64433 R3 2.66804 -0.00012 0.00000 -0.00006 -0.00006 2.66798 R4 4.04505 0.00076 0.00000 -0.00523 -0.00523 4.03982 R5 4.45369 0.00030 0.00000 0.00223 0.00223 4.45593 R6 4.39198 0.00004 0.00000 0.00936 0.00936 4.40134 R7 2.02765 -0.00016 0.00000 0.00014 0.00014 2.02780 R8 2.66613 -0.00007 0.00000 0.00039 0.00039 2.66652 R9 4.06797 0.00075 0.00000 -0.01174 -0.01174 4.05623 R10 4.46161 0.00023 0.00000 -0.00038 -0.00038 4.46123 R11 2.74649 -0.00013 0.00000 -0.00028 -0.00028 2.74622 R12 2.74566 -0.00010 0.00000 -0.00007 -0.00007 2.74559 R13 2.07464 -0.00001 0.00000 0.00001 0.00001 2.07465 R14 2.07334 0.00000 0.00000 -0.00001 -0.00001 2.07333 R15 2.05863 -0.00005 0.00000 -0.00010 -0.00010 2.05854 R16 2.62333 -0.00085 0.00000 0.00069 0.00069 2.62402 R17 2.85399 -0.00013 0.00000 -0.00005 -0.00005 2.85394 R18 2.05222 0.00001 0.00000 -0.00004 -0.00004 2.05218 R19 2.66106 0.00092 0.00000 -0.00039 -0.00038 2.66067 R20 2.05245 0.00001 0.00000 -0.00009 -0.00009 2.05236 R21 2.62207 -0.00080 0.00000 0.00101 0.00102 2.62309 R22 2.05811 -0.00004 0.00000 0.00004 0.00004 2.05815 R23 2.85324 -0.00014 0.00000 0.00017 0.00018 2.85342 R24 2.08951 0.00001 0.00000 -0.00010 -0.00010 2.08941 R25 2.09995 -0.00001 0.00000 0.00004 0.00004 2.09999 R26 2.91499 -0.00005 0.00000 0.00004 0.00004 2.91503 R27 2.08958 0.00001 0.00000 -0.00009 -0.00009 2.08949 R28 2.10007 -0.00001 0.00000 -0.00002 -0.00002 2.10006 A1 2.29912 0.00014 0.00000 -0.00082 -0.00083 2.29829 A2 1.94781 -0.00011 0.00000 -0.00095 -0.00095 1.94686 A3 1.90601 0.00006 0.00000 -0.00024 -0.00024 1.90577 A4 1.88394 0.00004 0.00000 -0.00010 -0.00010 1.88383 A5 1.77924 -0.00005 0.00000 -0.00029 -0.00029 1.77895 A6 1.78101 0.00009 0.00000 -0.00337 -0.00337 1.77764 A7 0.96346 -0.00007 0.00000 -0.00124 -0.00124 0.96222 A8 2.30234 0.00016 0.00000 -0.00144 -0.00145 2.30089 A9 1.90709 0.00008 0.00000 -0.00042 -0.00042 1.90667 A10 1.88091 0.00003 0.00000 0.00035 0.00035 1.88126 A11 1.94938 -0.00013 0.00000 -0.00144 -0.00145 1.94793 A12 1.77855 -0.00005 0.00000 -0.00006 -0.00006 1.77849 A13 1.86955 0.00000 0.00000 0.00024 0.00024 1.86978 A14 1.86942 0.00002 0.00000 0.00031 0.00032 1.86974 A15 1.85894 -0.00016 0.00000 -0.00018 -0.00018 1.85876 A16 1.89699 0.00001 0.00000 0.00014 0.00014 1.89713 A17 1.88600 0.00006 0.00000 0.00008 0.00008 1.88608 A18 1.89777 0.00001 0.00000 -0.00008 -0.00008 1.89770 A19 1.88604 0.00007 0.00000 0.00008 0.00008 1.88613 A20 2.03085 0.00000 0.00000 -0.00006 -0.00006 2.03079 A21 1.71309 -0.00002 0.00000 -0.00093 -0.00094 1.71215 A22 1.70207 0.00005 0.00000 0.00194 0.00195 1.70402 A23 1.66255 -0.00010 0.00000 0.00102 0.00103 1.66358 A24 1.39081 0.00000 0.00000 -0.00095 -0.00095 1.38986 A25 2.16518 -0.00004 0.00000 0.00167 0.00167 2.16685 A26 1.49264 -0.00002 0.00000 0.00145 0.00145 1.49409 A27 2.09635 -0.00001 0.00000 -0.00022 -0.00022 2.09613 A28 2.01541 0.00001 0.00000 0.00037 0.00037 2.01579 A29 2.09496 0.00003 0.00000 -0.00101 -0.00102 2.09394 A30 2.10987 0.00001 0.00000 0.00005 0.00005 2.10992 A31 2.06078 -0.00004 0.00000 -0.00075 -0.00075 2.06003 A32 2.09662 0.00003 0.00000 0.00048 0.00048 2.09710 A33 2.09616 0.00003 0.00000 0.00059 0.00059 2.09675 A34 2.06134 -0.00004 0.00000 -0.00085 -0.00085 2.06049 A35 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10992 A36 1.69688 0.00004 0.00000 0.00359 0.00360 1.70048 A37 1.71392 -0.00002 0.00000 -0.00150 -0.00150 1.71242 A38 1.65892 -0.00008 0.00000 0.00182 0.00182 1.66074 A39 2.15852 -0.00004 0.00000 0.00379 0.00379 2.16231 A40 1.39156 -0.00001 0.00000 -0.00149 -0.00149 1.39007 A41 1.49097 0.00000 0.00000 0.00161 0.00161 1.49259 A42 2.09751 0.00000 0.00000 -0.00052 -0.00052 2.09699 A43 2.09645 0.00003 0.00000 -0.00126 -0.00127 2.09518 A44 2.01607 -0.00001 0.00000 0.00016 0.00016 2.01623 A45 1.93854 0.00001 0.00000 0.00040 0.00040 1.93894 A46 1.87880 -0.00005 0.00000 -0.00008 -0.00008 1.87872 A47 1.96937 0.00004 0.00000 -0.00056 -0.00056 1.96881 A48 1.83874 0.00001 0.00000 -0.00011 -0.00011 1.83863 A49 1.92658 -0.00003 0.00000 0.00053 0.00053 1.92711 A50 1.90628 0.00003 0.00000 -0.00017 -0.00017 1.90611 A51 1.69865 0.00004 0.00000 -0.00172 -0.00172 1.69694 A52 1.96972 0.00000 0.00000 -0.00072 -0.00072 1.96899 A53 1.93847 0.00002 0.00000 0.00039 0.00039 1.93886 A54 1.87882 -0.00003 0.00000 -0.00002 -0.00002 1.87880 A55 1.92673 -0.00002 0.00000 0.00038 0.00038 1.92711 A56 1.90614 0.00003 0.00000 -0.00008 -0.00009 1.90606 A57 1.83838 0.00000 0.00000 0.00010 0.00010 1.83848 D1 1.22343 -0.00009 0.00000 0.00471 0.00470 1.22813 D2 -2.51475 0.00010 0.00000 0.00040 0.00040 -2.51434 D3 -0.00927 -0.00003 0.00000 0.00204 0.00204 -0.00723 D4 2.55875 0.00015 0.00000 -0.00530 -0.00530 2.55345 D5 -1.80515 0.00015 0.00000 -0.00539 -0.00539 -1.81054 D6 -2.56473 -0.00017 0.00000 0.00644 0.00644 -2.55828 D7 0.00330 0.00001 0.00000 -0.00090 -0.00090 0.00240 D8 1.92258 0.00001 0.00000 -0.00099 -0.00099 1.92159 D9 1.79741 -0.00016 0.00000 0.00694 0.00694 1.80435 D10 -1.91775 0.00002 0.00000 -0.00040 -0.00040 -1.91815 D11 0.00153 0.00001 0.00000 -0.00049 -0.00050 0.00103 D12 -2.77952 -0.00018 0.00000 0.00320 0.00320 -2.77632 D13 -0.09798 0.00001 0.00000 -0.00026 -0.00026 -0.09824 D14 1.89211 0.00005 0.00000 -0.00060 -0.00061 1.89150 D15 3.12809 0.00001 0.00000 0.00000 0.00000 3.12809 D16 0.99853 0.00001 0.00000 -0.00003 -0.00003 0.99850 D17 -1.11808 -0.00001 0.00000 0.00043 0.00043 -1.11764 D18 1.12172 -0.00006 0.00000 0.00044 0.00044 1.12216 D19 -1.00783 -0.00005 0.00000 0.00041 0.00041 -1.00742 D20 -3.12444 -0.00007 0.00000 0.00087 0.00087 -3.12357 D21 -1.75828 0.00002 0.00000 0.00047 0.00047 -1.75781 D22 2.43914 0.00004 0.00000 0.00109 0.00109 2.44023 D23 0.28237 0.00003 0.00000 0.00067 0.00067 0.28305 D24 0.44244 0.00018 0.00000 -0.00368 -0.00368 0.43876 D25 -0.39255 -0.00003 0.00000 -0.00093 -0.00093 -0.39347 D26 0.09272 -0.00002 0.00000 0.00169 0.00169 0.09441 D27 2.78476 0.00020 0.00000 -0.00414 -0.00414 2.78061 D28 -1.89403 -0.00007 0.00000 0.00148 0.00148 -1.89256 D29 -1.00102 -0.00002 0.00000 0.00087 0.00087 -1.00015 D30 -3.13068 -0.00002 0.00000 0.00088 0.00088 -3.12980 D31 1.11541 0.00000 0.00000 0.00060 0.00060 1.11601 D32 1.00508 0.00006 0.00000 0.00052 0.00051 1.00559 D33 -1.12458 0.00006 0.00000 0.00052 0.00052 -1.12406 D34 3.12151 0.00009 0.00000 0.00024 0.00024 3.12176 D35 -0.14985 0.00005 0.00000 -0.00181 -0.00181 -0.15166 D36 1.89208 -0.00002 0.00000 -0.00192 -0.00192 1.89016 D37 -2.17267 0.00003 0.00000 -0.00185 -0.00185 -2.17453 D38 0.15179 -0.00004 0.00000 0.00128 0.00128 0.15308 D39 -1.88962 0.00003 0.00000 0.00125 0.00125 -1.88836 D40 2.17458 -0.00002 0.00000 0.00133 0.00133 2.17591 D41 1.81179 0.00000 0.00000 0.00076 0.00076 1.81255 D42 -1.13927 0.00006 0.00000 0.00203 0.00203 -1.13725 D43 1.71014 -0.00003 0.00000 0.00036 0.00037 1.71051 D44 -1.24092 0.00002 0.00000 0.00163 0.00163 -1.23929 D45 -0.00336 0.00000 0.00000 0.00071 0.00071 -0.00265 D46 -2.95443 0.00005 0.00000 0.00198 0.00198 -2.95245 D47 -2.71647 -0.00007 0.00000 0.00292 0.00292 -2.71356 D48 0.61565 -0.00002 0.00000 0.00418 0.00418 0.61983 D49 -0.98291 0.00001 0.00000 -0.00222 -0.00222 -0.98513 D50 -2.98748 0.00003 0.00000 -0.00225 -0.00225 -2.98972 D51 1.19108 0.00000 0.00000 -0.00164 -0.00164 1.18944 D52 -0.54147 -0.00005 0.00000 -0.00228 -0.00228 -0.54375 D53 -2.54603 -0.00003 0.00000 -0.00231 -0.00231 -2.54834 D54 1.63252 -0.00006 0.00000 -0.00169 -0.00170 1.63083 D55 0.79086 -0.00006 0.00000 -0.00268 -0.00268 0.78818 D56 -1.21370 -0.00004 0.00000 -0.00271 -0.00271 -1.21641 D57 2.96485 -0.00007 0.00000 -0.00210 -0.00210 2.96275 D58 -2.76021 0.00001 0.00000 -0.00491 -0.00491 -2.76512 D59 1.51841 0.00002 0.00000 -0.00494 -0.00494 1.51348 D60 -0.58622 0.00000 0.00000 -0.00433 -0.00433 -0.59054 D61 2.95151 -0.00005 0.00000 -0.00092 -0.00092 2.95058 D62 -0.00210 0.00000 0.00000 0.00071 0.00071 -0.00139 D63 -0.00106 0.00000 0.00000 0.00038 0.00038 -0.00068 D64 -2.95466 0.00005 0.00000 0.00202 0.00202 -2.95265 D65 1.13652 -0.00005 0.00000 -0.00124 -0.00124 1.13528 D66 1.23884 0.00000 0.00000 -0.00103 -0.00103 1.23781 D67 2.94971 -0.00004 0.00000 -0.00090 -0.00090 2.94881 D68 -0.61129 0.00001 0.00000 -0.00528 -0.00528 -0.61658 D69 -1.81554 0.00000 0.00000 0.00035 0.00034 -1.81519 D70 -1.71322 0.00004 0.00000 0.00055 0.00055 -1.71266 D71 -0.00234 0.00001 0.00000 0.00068 0.00068 -0.00166 D72 2.71984 0.00006 0.00000 -0.00370 -0.00370 2.71614 D73 -1.18806 0.00000 0.00000 -0.00030 -0.00031 -1.18837 D74 0.98632 -0.00001 0.00000 -0.00005 -0.00005 0.98627 D75 2.99044 -0.00002 0.00000 0.00026 0.00026 2.99069 D76 -1.62888 0.00005 0.00000 -0.00045 -0.00045 -1.62933 D77 0.54551 0.00004 0.00000 -0.00020 -0.00019 0.54531 D78 2.54962 0.00003 0.00000 0.00011 0.00012 2.54973 D79 0.58123 0.00001 0.00000 0.00476 0.00476 0.58599 D80 2.75562 -0.00001 0.00000 0.00502 0.00501 2.76063 D81 -1.52346 -0.00001 0.00000 0.00533 0.00532 -1.51813 D82 -2.96107 0.00006 0.00000 0.00044 0.00044 -2.96063 D83 -0.78668 0.00004 0.00000 0.00069 0.00069 -0.78599 D84 1.21743 0.00004 0.00000 0.00100 0.00100 1.21843 D85 0.55310 0.00009 0.00000 0.00127 0.00127 0.55437 D86 2.58247 0.00003 0.00000 0.00130 0.00130 2.58378 D87 -1.64487 0.00005 0.00000 0.00131 0.00131 -1.64357 D88 0.00265 -0.00001 0.00000 -0.00010 -0.00010 0.00255 D89 -2.17814 -0.00001 0.00000 -0.00036 -0.00036 -2.17851 D90 2.09165 -0.00002 0.00000 -0.00064 -0.00064 2.09101 D91 2.18316 0.00001 0.00000 0.00042 0.00041 2.18357 D92 0.00237 0.00000 0.00000 0.00015 0.00015 0.00252 D93 -2.01102 -0.00001 0.00000 -0.00013 -0.00013 -2.01115 D94 -2.08620 0.00001 0.00000 0.00048 0.00048 -2.08572 D95 2.01619 0.00001 0.00000 0.00021 0.00021 2.01641 D96 0.00280 0.00000 0.00000 -0.00006 -0.00006 0.00274 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.009540 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy= 1.045097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621915 0.706456 -0.952406 2 1 0 0.295871 1.429235 -1.675900 3 6 0 0.616993 -0.692774 -0.967460 4 1 0 0.281518 -1.399409 -1.702027 5 8 0 1.743815 -1.169413 -0.264478 6 8 0 1.754677 1.158988 -0.241528 7 6 0 2.406651 -0.013679 0.315882 8 1 0 2.245383 -0.023951 1.401782 9 1 0 3.450636 -0.015207 -0.021525 10 6 0 -0.978681 1.356914 0.306607 11 1 0 -0.819295 2.430628 0.215096 12 6 0 -0.588001 0.690770 1.460624 13 1 0 -0.119315 1.225481 2.281446 14 6 0 -0.596988 -0.717104 1.447145 15 1 0 -0.134580 -1.273093 2.257443 16 6 0 -0.997368 -1.356328 0.281877 17 1 0 -0.848994 -2.429259 0.167866 18 6 0 -2.077613 0.786790 -0.558338 19 1 0 -2.018486 1.182517 -1.589069 20 1 0 -3.046696 1.154256 -0.157380 21 6 0 -2.086830 -0.755670 -0.573854 22 1 0 -2.029703 -1.131285 -1.612242 23 1 0 -3.061413 -1.119442 -0.182894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 C 1.399320 2.260073 0.000000 4 H 2.261077 2.828801 1.073063 0.000000 5 O 2.291460 3.292662 1.411062 2.063434 0.000000 6 O 1.411836 2.063630 2.291359 3.293729 2.328540 7 C 2.304871 3.241078 2.304564 3.241666 1.453235 8 H 2.951499 3.922305 2.951659 3.922026 2.083285 9 H 3.064148 3.843945 3.063238 3.844921 2.074719 10 C 2.137783 2.357975 2.893206 3.635935 3.757719 11 H 2.532373 2.412933 3.635519 4.422254 4.445202 12 C 2.699418 3.341308 3.043320 3.889380 3.445813 13 H 3.358066 3.984279 3.844118 4.787355 3.960871 14 C 3.044682 3.893248 2.702713 3.339850 2.934893 15 H 3.846301 4.791561 3.361790 3.983277 3.146300 16 C 2.898381 3.642076 2.146464 2.360780 2.801344 17 H 3.640233 4.426982 2.540367 2.415605 2.914925 18 C 2.729321 2.700946 3.101192 3.413648 4.303068 19 H 2.757479 2.329090 3.293761 3.459641 4.630445 20 H 3.780383 3.681613 4.182148 4.470363 5.325402 21 C 3.101357 3.415491 2.733045 2.701156 3.865325 22 H 3.292985 3.459568 2.759173 2.328453 4.007163 23 H 4.182458 4.471708 3.785268 3.682571 4.806180 6 7 8 9 10 6 O 0.000000 7 C 1.452902 0.000000 8 H 2.083412 1.097857 0.000000 9 H 2.074467 1.097156 1.865077 0.000000 10 C 2.794794 3.652271 3.674342 4.648574 0.000000 11 H 2.907044 4.048644 4.101882 4.926501 1.089330 12 C 2.933375 3.282472 2.922731 4.359560 1.388572 13 H 3.143512 3.432122 2.815437 4.425781 2.157724 14 C 3.449879 3.285788 2.926020 4.362672 2.397512 15 H 3.966002 3.437097 2.820769 4.430547 3.381598 16 C 3.764906 3.659400 3.680333 4.655685 2.713419 17 H 4.452216 4.056619 4.108920 4.934606 3.790934 18 C 3.863334 4.638279 4.815358 5.611855 1.510239 19 H 4.006642 4.964026 5.346151 5.814038 2.169146 20 H 4.802112 5.597056 5.641388 6.603138 2.129094 21 C 4.305059 4.640425 4.817325 5.613990 2.542876 22 H 4.630954 4.964669 5.346671 5.814648 3.313271 23 H 5.328170 5.601000 5.645652 6.606978 3.272571 11 12 13 14 15 11 H 0.000000 12 C 2.152195 0.000000 13 H 2.492419 1.085970 0.000000 14 C 3.387563 1.407967 2.167455 0.000000 15 H 4.284573 2.167319 2.498736 1.086061 0.000000 16 C 3.791728 2.397423 3.381566 1.388078 2.157358 17 H 4.860208 3.387318 4.284481 2.152101 2.492677 18 C 2.209925 2.510851 3.477320 2.911342 3.993385 19 H 2.500170 3.404222 4.311563 3.853285 4.937081 20 H 2.594066 2.979586 3.810840 3.475278 4.494865 21 C 3.518748 2.911663 3.993596 2.511086 3.477822 22 H 4.182281 3.852388 4.936064 3.403538 4.311156 23 H 4.217640 3.477899 4.497507 2.981995 3.813817 16 17 18 19 20 16 C 0.000000 17 H 1.089126 0.000000 18 C 2.542803 3.518502 0.000000 19 H 3.314943 4.183236 1.105668 0.000000 20 H 3.270432 4.216310 1.111269 1.762880 0.000000 21 C 1.509964 2.209816 1.542566 2.189041 2.177754 22 H 2.168881 2.499520 2.189068 2.313944 2.893889 23 H 2.128945 2.594890 2.177737 2.892064 2.273889 21 22 23 21 C 0.000000 22 H 1.105712 0.000000 23 H 1.111302 1.762839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622472 0.702224 -0.953257 2 1 0 0.297180 1.418787 -1.683243 3 6 0 0.622482 -0.697086 -0.958543 4 1 0 0.292777 -1.410003 -1.689644 5 8 0 1.747776 -1.164851 -0.247203 6 8 0 1.750441 1.163678 -0.240495 7 6 0 2.403970 -0.002776 0.328022 8 1 0 2.237850 -0.006032 1.413233 9 1 0 3.449464 -0.002997 -0.004686 10 6 0 -0.986030 1.355837 0.293992 11 1 0 -0.829966 2.429438 0.195685 12 6 0 -0.598238 0.699140 1.454379 13 1 0 -0.135116 1.241207 2.273532 14 6 0 -0.602270 -0.708817 1.450711 15 1 0 -0.141587 -1.257511 2.266942 16 6 0 -0.995174 -1.357560 0.288161 17 1 0 -0.842558 -2.430735 0.182326 18 6 0 -2.079066 0.775838 -0.571858 19 1 0 -2.016673 1.164565 -1.605056 20 1 0 -3.051217 1.142693 -0.177826 21 6 0 -2.082851 -0.766716 -0.576623 22 1 0 -2.019743 -1.149367 -1.612091 23 1 0 -3.057915 -1.131166 -0.187497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532985 1.0814799 0.9943317 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 382.1438012630 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000915 -0.000095 -0.000345 Ang= 0.11 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) = -0.615335093323E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000071089 -0.000027820 -0.000056945 2 1 0.000014138 0.000006536 0.000002821 3 6 -0.000010602 0.000018347 0.000023777 4 1 -0.000008422 -0.000001098 -0.000006838 5 8 0.000027812 0.000000194 0.000006707 6 8 -0.000021799 -0.000004962 -0.000015693 7 6 0.000004429 -0.000010424 0.000001582 8 1 -0.000001206 0.000000560 -0.000001477 9 1 0.000000676 -0.000000024 0.000001723 10 6 -0.000066107 0.000017832 0.000095787 11 1 0.000009795 -0.000009094 -0.000004584 12 6 -0.000016334 0.000034954 -0.000035062 13 1 -0.000001150 0.000001293 0.000000852 14 6 0.000006673 -0.000017177 -0.000000114 15 1 -0.000000859 -0.000001241 -0.000000127 16 6 0.000003628 0.000009284 -0.000021263 17 1 -0.000008841 -0.000005210 0.000005229 18 6 0.000007321 -0.000010307 0.000002984 19 1 -0.000007634 0.000001659 -0.000007009 20 1 -0.000000417 -0.000002523 0.000002391 21 6 -0.000003361 -0.000002868 0.000002723 22 1 -0.000000667 -0.000000088 0.000000809 23 1 0.000001838 0.000002176 0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095787 RMS 0.000020955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047241 RMS 0.000006858 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 --- -0.07622 0.00089 0.00303 0.00396 0.00500 Eigenvalues --- 0.00688 0.00911 0.01044 0.01161 0.01266 Eigenvalues --- 0.01524 0.01640 0.01799 0.01863 0.02185 Eigenvalues --- 0.02437 0.02592 0.02687 0.02757 0.02891 Eigenvalues --- 0.03506 0.04240 0.04871 0.04984 0.05196 Eigenvalues --- 0.05225 0.05683 0.05801 0.06508 0.06778 Eigenvalues --- 0.07123 0.07506 0.08541 0.08933 0.09887 Eigenvalues --- 0.10219 0.10388 0.10740 0.12586 0.19268 Eigenvalues --- 0.21192 0.22085 0.22758 0.23502 0.23923 Eigenvalues --- 0.24824 0.25125 0.25163 0.26330 0.26572 Eigenvalues --- 0.26854 0.27594 0.28141 0.29524 0.30620 Eigenvalues --- 0.32038 0.32469 0.35243 0.36017 0.42122 Eigenvalues --- 0.52552 0.53033 0.59930 Eigenvectors required to have negative eigenvalues: R9 R4 D6 R5 D9 1 0.51053 0.49970 -0.19976 0.19366 -0.18310 D4 D27 D5 R10 D12 1 0.17965 0.17201 0.16230 0.16069 -0.15074 RFO step: Lambda0=3.273708991D-08 Lambda=-4.07497691D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057799 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 -0.00001 0.00000 -0.00011 -0.00011 2.02829 R2 2.64433 -0.00001 0.00000 0.00005 0.00004 2.64438 R3 2.66798 -0.00002 0.00000 -0.00027 -0.00027 2.66771 R4 4.03982 0.00005 0.00000 0.00329 0.00329 4.04311 R5 4.45593 0.00003 0.00000 0.00174 0.00174 4.45766 R6 4.40134 0.00001 0.00000 0.00250 0.00250 4.40384 R7 2.02780 0.00001 0.00000 0.00014 0.00014 2.02793 R8 2.66652 0.00002 0.00000 0.00031 0.00031 2.66683 R9 4.05623 0.00001 0.00000 -0.00361 -0.00361 4.05262 R10 4.46123 0.00000 0.00000 -0.00090 -0.00090 4.46033 R11 2.74622 -0.00001 0.00000 -0.00014 -0.00014 2.74608 R12 2.74559 0.00001 0.00000 0.00011 0.00011 2.74570 R13 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R14 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R15 2.05854 -0.00001 0.00000 -0.00010 -0.00010 2.05843 R16 2.62402 -0.00004 0.00000 -0.00015 -0.00015 2.62388 R17 2.85394 0.00000 0.00000 -0.00010 -0.00010 2.85384 R18 2.05218 0.00000 0.00000 0.00003 0.00003 2.05221 R19 2.66067 0.00002 0.00000 0.00000 0.00000 2.66067 R20 2.05236 0.00000 0.00000 -0.00003 -0.00003 2.05232 R21 2.62309 0.00000 0.00000 0.00022 0.00022 2.62331 R22 2.05815 0.00000 0.00000 0.00007 0.00007 2.05822 R23 2.85342 -0.00001 0.00000 0.00008 0.00008 2.85350 R24 2.08941 0.00001 0.00000 0.00000 0.00000 2.08941 R25 2.09999 0.00000 0.00000 0.00004 0.00004 2.10004 R26 2.91503 0.00000 0.00000 0.00000 0.00000 2.91503 R27 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08947 R28 2.10006 0.00000 0.00000 0.00000 0.00000 2.10005 A1 2.29829 0.00001 0.00000 0.00045 0.00045 2.29874 A2 1.94686 -0.00001 0.00000 0.00007 0.00007 1.94693 A3 1.90577 0.00000 0.00000 0.00015 0.00015 1.90593 A4 1.88383 0.00000 0.00000 -0.00051 -0.00051 1.88332 A5 1.77895 0.00000 0.00000 -0.00002 -0.00002 1.77893 A6 1.77764 0.00000 0.00000 0.00026 0.00026 1.77791 A7 0.96222 0.00000 0.00000 -0.00048 -0.00048 0.96174 A8 2.30089 -0.00001 0.00000 -0.00056 -0.00056 2.30033 A9 1.90667 0.00000 0.00000 -0.00021 -0.00021 1.90646 A10 1.88126 0.00000 0.00000 0.00050 0.00050 1.88176 A11 1.94793 0.00001 0.00000 -0.00036 -0.00036 1.94757 A12 1.77849 0.00001 0.00000 0.00029 0.00029 1.77878 A13 1.86978 0.00000 0.00000 0.00001 0.00001 1.86979 A14 1.86974 0.00001 0.00000 0.00002 0.00002 1.86976 A15 1.85876 -0.00001 0.00000 -0.00005 -0.00005 1.85871 A16 1.89713 0.00000 0.00000 0.00012 0.00012 1.89724 A17 1.88608 0.00000 0.00000 0.00003 0.00003 1.88611 A18 1.89770 0.00000 0.00000 -0.00012 -0.00012 1.89758 A19 1.88613 0.00000 0.00000 0.00002 0.00002 1.88614 A20 2.03079 0.00000 0.00000 0.00000 0.00000 2.03078 A21 1.71215 0.00000 0.00000 -0.00014 -0.00014 1.71201 A22 1.70402 0.00000 0.00000 -0.00066 -0.00066 1.70336 A23 1.66358 -0.00001 0.00000 -0.00025 -0.00025 1.66333 A24 1.38986 0.00000 0.00000 -0.00010 -0.00010 1.38976 A25 2.16685 0.00000 0.00000 -0.00093 -0.00093 2.16592 A26 1.49409 0.00000 0.00000 0.00007 0.00007 1.49416 A27 2.09613 0.00000 0.00000 0.00022 0.00022 2.09635 A28 2.01579 0.00000 0.00000 0.00017 0.00017 2.01595 A29 2.09394 0.00000 0.00000 0.00006 0.00006 2.09399 A30 2.10992 0.00000 0.00000 0.00001 0.00001 2.10993 A31 2.06003 0.00000 0.00000 0.00005 0.00005 2.06008 A32 2.09710 0.00000 0.00000 -0.00003 -0.00003 2.09707 A33 2.09675 0.00000 0.00000 0.00010 0.00010 2.09685 A34 2.06049 0.00000 0.00000 -0.00012 -0.00012 2.06037 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 1.70048 0.00000 0.00000 0.00085 0.00085 1.70133 A37 1.71242 0.00000 0.00000 -0.00017 -0.00017 1.71225 A38 1.66074 0.00001 0.00000 0.00072 0.00072 1.66146 A39 2.16231 0.00000 0.00000 0.00103 0.00103 2.16334 A40 1.39007 0.00000 0.00000 -0.00018 -0.00018 1.38989 A41 1.49259 0.00000 0.00000 0.00049 0.00049 1.49307 A42 2.09699 0.00000 0.00000 -0.00018 -0.00018 2.09681 A43 2.09518 0.00000 0.00000 -0.00032 -0.00032 2.09486 A44 2.01623 0.00000 0.00000 -0.00008 -0.00008 2.01615 A45 1.93894 0.00000 0.00000 0.00012 0.00012 1.93906 A46 1.87872 0.00000 0.00000 -0.00007 -0.00007 1.87865 A47 1.96881 0.00001 0.00000 0.00002 0.00002 1.96883 A48 1.83863 0.00000 0.00000 -0.00007 -0.00007 1.83856 A49 1.92711 0.00000 0.00000 0.00011 0.00011 1.92723 A50 1.90611 0.00000 0.00000 -0.00013 -0.00013 1.90599 A51 1.69694 0.00000 0.00000 -0.00041 -0.00041 1.69653 A52 1.96899 0.00000 0.00000 -0.00006 -0.00006 1.96893 A53 1.93886 0.00000 0.00000 0.00007 0.00007 1.93893 A54 1.87880 0.00000 0.00000 -0.00005 -0.00005 1.87875 A55 1.92711 0.00000 0.00000 0.00006 0.00006 1.92717 A56 1.90606 0.00000 0.00000 -0.00007 -0.00007 1.90599 A57 1.83848 0.00000 0.00000 0.00005 0.00005 1.83852 D1 1.22813 -0.00001 0.00000 -0.00096 -0.00096 1.22717 D2 -2.51434 0.00000 0.00000 0.00046 0.00046 -2.51389 D3 -0.00723 0.00000 0.00000 0.00278 0.00278 -0.00445 D4 2.55345 0.00000 0.00000 0.00034 0.00034 2.55379 D5 -1.81054 0.00001 0.00000 0.00081 0.00081 -1.80973 D6 -2.55828 0.00000 0.00000 0.00141 0.00141 -2.55688 D7 0.00240 0.00000 0.00000 -0.00103 -0.00103 0.00137 D8 1.92159 0.00001 0.00000 -0.00056 -0.00056 1.92103 D9 1.80435 -0.00001 0.00000 0.00162 0.00162 1.80596 D10 -1.91815 -0.00001 0.00000 -0.00083 -0.00083 -1.91898 D11 0.00103 0.00000 0.00000 -0.00035 -0.00035 0.00068 D12 -2.77632 -0.00001 0.00000 -0.00065 -0.00065 -2.77697 D13 -0.09824 0.00000 0.00000 0.00056 0.00056 -0.09768 D14 1.89150 0.00000 0.00000 0.00003 0.00003 1.89153 D15 3.12809 0.00000 0.00000 0.00031 0.00031 3.12839 D16 0.99850 0.00000 0.00000 0.00028 0.00028 0.99878 D17 -1.11764 0.00000 0.00000 0.00040 0.00040 -1.11724 D18 1.12216 0.00000 0.00000 0.00034 0.00034 1.12250 D19 -1.00742 0.00000 0.00000 0.00032 0.00032 -1.00711 D20 -3.12357 0.00000 0.00000 0.00044 0.00044 -3.12313 D21 -1.75781 0.00000 0.00000 0.00028 0.00028 -1.75754 D22 2.44023 0.00000 0.00000 0.00024 0.00024 2.44047 D23 0.28305 0.00000 0.00000 0.00045 0.00045 0.28350 D24 0.43876 0.00001 0.00000 -0.00004 -0.00004 0.43872 D25 -0.39347 0.00000 0.00000 -0.00061 -0.00061 -0.39409 D26 0.09441 0.00000 0.00000 0.00109 0.00109 0.09550 D27 2.78061 0.00000 0.00000 -0.00091 -0.00091 2.77970 D28 -1.89256 0.00000 0.00000 0.00048 0.00048 -1.89208 D29 -1.00015 0.00000 0.00000 0.00029 0.00029 -0.99986 D30 -3.12980 0.00000 0.00000 0.00030 0.00030 -3.12949 D31 1.11601 0.00000 0.00000 0.00027 0.00027 1.11628 D32 1.00559 0.00000 0.00000 0.00036 0.00036 1.00596 D33 -1.12406 0.00000 0.00000 0.00038 0.00038 -1.12367 D34 3.12176 0.00000 0.00000 0.00035 0.00035 3.12210 D35 -0.15166 0.00000 0.00000 -0.00072 -0.00072 -0.15238 D36 1.89016 0.00000 0.00000 -0.00083 -0.00083 1.88933 D37 -2.17453 0.00000 0.00000 -0.00073 -0.00073 -2.17526 D38 0.15308 0.00000 0.00000 0.00011 0.00011 0.15319 D39 -1.88836 0.00000 0.00000 0.00006 0.00006 -1.88830 D40 2.17591 0.00000 0.00000 0.00013 0.00013 2.17604 D41 1.81255 0.00000 0.00000 0.00057 0.00057 1.81312 D42 -1.13725 0.00000 0.00000 0.00041 0.00041 -1.13683 D43 1.71051 0.00000 0.00000 0.00048 0.00048 1.71099 D44 -1.23929 0.00000 0.00000 0.00032 0.00032 -1.23896 D45 -0.00265 0.00000 0.00000 0.00109 0.00109 -0.00156 D46 -2.95245 0.00000 0.00000 0.00093 0.00093 -2.95152 D47 -2.71356 0.00000 0.00000 -0.00012 -0.00012 -2.71368 D48 0.61983 0.00000 0.00000 -0.00028 -0.00028 0.61955 D49 -0.98513 0.00000 0.00000 -0.00097 -0.00097 -0.98610 D50 -2.98972 0.00000 0.00000 -0.00091 -0.00091 -2.99064 D51 1.18944 0.00000 0.00000 -0.00072 -0.00072 1.18873 D52 -0.54375 0.00000 0.00000 -0.00111 -0.00111 -0.54486 D53 -2.54834 0.00000 0.00000 -0.00105 -0.00105 -2.54939 D54 1.63083 0.00000 0.00000 -0.00085 -0.00085 1.62997 D55 0.78818 0.00000 0.00000 -0.00123 -0.00123 0.78695 D56 -1.21641 0.00000 0.00000 -0.00117 -0.00117 -1.21758 D57 2.96275 0.00000 0.00000 -0.00097 -0.00097 2.96178 D58 -2.76512 0.00000 0.00000 -0.00005 -0.00005 -2.76517 D59 1.51348 0.00000 0.00000 0.00001 0.00001 1.51348 D60 -0.59054 0.00000 0.00000 0.00020 0.00020 -0.59034 D61 2.95058 0.00000 0.00000 0.00050 0.00050 2.95109 D62 -0.00139 0.00000 0.00000 0.00068 0.00068 -0.00070 D63 -0.00068 0.00000 0.00000 0.00034 0.00034 -0.00033 D64 -2.95265 0.00000 0.00000 0.00052 0.00052 -2.95212 D65 1.13528 0.00001 0.00000 0.00034 0.00034 1.13562 D66 1.23781 0.00000 0.00000 0.00030 0.00030 1.23811 D67 2.94881 0.00001 0.00000 0.00062 0.00062 2.94943 D68 -0.61658 0.00000 0.00000 -0.00096 -0.00096 -0.61753 D69 -1.81519 0.00000 0.00000 0.00050 0.00050 -1.81469 D70 -1.71266 0.00000 0.00000 0.00046 0.00046 -1.71220 D71 -0.00166 0.00000 0.00000 0.00078 0.00078 -0.00088 D72 2.71614 0.00000 0.00000 -0.00079 -0.00079 2.71534 D73 -1.18837 0.00000 0.00000 -0.00052 -0.00052 -1.18890 D74 0.98627 0.00000 0.00000 -0.00043 -0.00043 0.98584 D75 2.99069 0.00000 0.00000 -0.00037 -0.00037 2.99033 D76 -1.62933 0.00000 0.00000 -0.00061 -0.00061 -1.62994 D77 0.54531 0.00000 0.00000 -0.00052 -0.00052 0.54479 D78 2.54973 0.00000 0.00000 -0.00045 -0.00045 2.54928 D79 0.58599 0.00000 0.00000 0.00085 0.00085 0.58684 D80 2.76063 0.00000 0.00000 0.00094 0.00094 2.76157 D81 -1.51813 0.00000 0.00000 0.00101 0.00101 -1.51713 D82 -2.96063 0.00000 0.00000 -0.00068 -0.00068 -2.96131 D83 -0.78599 0.00000 0.00000 -0.00058 -0.00058 -0.78658 D84 1.21843 0.00000 0.00000 -0.00052 -0.00052 1.21791 D85 0.55437 0.00001 0.00000 0.00100 0.00100 0.55537 D86 2.58378 0.00000 0.00000 0.00094 0.00094 2.58471 D87 -1.64357 0.00000 0.00000 0.00080 0.00080 -1.64277 D88 0.00255 -0.00001 0.00000 -0.00050 -0.00050 0.00205 D89 -2.17851 0.00000 0.00000 -0.00060 -0.00060 -2.17910 D90 2.09101 0.00000 0.00000 -0.00065 -0.00065 2.09036 D91 2.18357 0.00000 0.00000 -0.00024 -0.00024 2.18333 D92 0.00252 0.00000 0.00000 -0.00034 -0.00034 0.00218 D93 -2.01115 0.00000 0.00000 -0.00039 -0.00039 -2.01154 D94 -2.08572 0.00000 0.00000 -0.00034 -0.00034 -2.08606 D95 2.01641 0.00000 0.00000 -0.00044 -0.00044 2.01597 D96 0.00274 0.00000 0.00000 -0.00049 -0.00049 0.00225 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002271 0.001800 NO RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-1.873746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622434 0.706082 -0.952716 2 1 0 0.296292 1.429102 -1.675834 3 6 0 0.616645 -0.693175 -0.967244 4 1 0 0.281875 -1.399473 -1.702562 5 8 0 1.743826 -1.170012 -0.264638 6 8 0 1.755004 1.158336 -0.241643 7 6 0 2.406647 -0.014490 0.315976 8 1 0 2.244998 -0.024624 1.401821 9 1 0 3.450746 -0.016170 -0.021061 10 6 0 -0.979597 1.357493 0.306933 11 1 0 -0.820051 2.431097 0.215041 12 6 0 -0.588397 0.691338 1.460674 13 1 0 -0.119928 1.226127 2.281589 14 6 0 -0.596697 -0.716536 1.446975 15 1 0 -0.134305 -1.272510 2.257268 16 6 0 -0.996261 -1.355682 0.281245 17 1 0 -0.847792 -2.428659 0.167431 18 6 0 -2.078135 0.786922 -0.558128 19 1 0 -2.019452 1.182986 -1.588754 20 1 0 -3.047435 1.153654 -0.156963 21 6 0 -2.086505 -0.755540 -0.573927 22 1 0 -2.029748 -1.130990 -1.612380 23 1 0 -3.060668 -1.119855 -0.182434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073326 0.000000 3 C 1.399344 2.260263 0.000000 4 H 2.260887 2.828738 1.073136 0.000000 5 O 2.291440 3.292754 1.411228 2.063390 0.000000 6 O 1.411691 2.063507 2.291386 3.293445 2.328489 7 C 2.304824 3.241120 2.304641 3.241501 1.453161 8 H 2.951353 3.922083 2.951433 3.921894 2.083308 9 H 3.064144 3.844173 3.063613 3.844831 2.074671 10 C 2.139522 2.358895 2.894262 3.637340 3.759256 11 H 2.533791 2.413633 3.636339 4.423201 4.446520 12 C 2.700145 3.341355 3.043647 3.890363 3.446823 13 H 3.358910 3.984424 3.844629 4.788391 3.962112 14 C 3.044444 3.892702 2.702073 3.340341 2.934843 15 H 3.845969 4.790973 3.361106 3.983665 3.146091 16 C 2.897189 3.640862 2.144552 2.360305 2.800096 17 H 3.639078 4.425932 2.538497 2.415004 2.913307 18 C 2.730441 2.701771 3.101597 3.414630 4.303849 19 H 2.758903 2.330413 3.294733 3.460947 4.631646 20 H 3.781730 3.682845 4.182441 4.471201 5.326087 21 C 3.101318 3.415345 2.732326 2.701424 3.865085 22 H 3.293032 3.459561 2.758855 2.328909 4.007217 23 H 4.182418 4.471757 3.784259 3.682604 4.805459 6 7 8 9 10 6 O 0.000000 7 C 1.452961 0.000000 8 H 2.083377 1.097858 0.000000 9 H 2.074527 1.097151 1.865072 0.000000 10 C 2.796183 3.653637 3.675192 4.649997 0.000000 11 H 2.908503 4.050019 4.102868 4.927937 1.089277 12 C 2.933854 3.283111 2.923045 4.360136 1.388495 13 H 3.144307 3.433125 2.816246 4.426649 2.157673 14 C 3.449214 3.285134 2.925066 4.362046 2.397479 15 H 3.965232 3.436229 2.819591 4.429647 3.381603 16 C 3.763397 3.657839 3.678745 4.654198 2.713348 17 H 4.450665 4.054830 4.107122 4.932856 3.791013 18 C 3.864074 4.638921 4.815546 5.612658 1.510188 19 H 4.007722 4.965107 5.346717 5.815385 2.169189 20 H 4.803188 5.597789 5.641630 6.604038 2.129015 21 C 4.304710 4.639989 4.816610 5.613687 2.542847 22 H 4.630797 4.964547 5.346298 5.814718 3.313476 23 H 5.327697 5.600159 5.644421 6.606261 3.272245 11 12 13 14 15 11 H 0.000000 12 C 2.152214 0.000000 13 H 2.492537 1.085985 0.000000 14 C 3.387498 1.407965 2.167448 0.000000 15 H 4.284582 2.167362 2.498797 1.086043 0.000000 16 C 3.791454 2.397436 3.381579 1.388195 2.157442 17 H 4.860068 3.387350 4.284496 2.152125 2.492621 18 C 2.209950 2.510781 3.477279 2.911268 3.993268 19 H 2.500004 3.404210 4.311567 3.853319 4.937117 20 H 2.594511 2.979489 3.810785 3.475104 4.494565 21 C 3.518669 2.911595 3.993545 2.510994 3.477644 22 H 4.182260 3.852536 4.936234 3.403683 4.311254 23 H 4.217536 3.477405 4.496998 2.981408 3.813011 16 17 18 19 20 16 C 0.000000 17 H 1.089163 0.000000 18 C 2.542784 3.518542 0.000000 19 H 3.314913 4.183414 1.105667 0.000000 20 H 3.270491 4.216234 1.111291 1.762849 0.000000 21 C 1.510007 2.209830 1.542566 2.189122 2.177675 22 H 2.168962 2.499738 2.189104 2.314120 2.893704 23 H 2.128941 2.594647 2.177686 2.892221 2.273690 21 22 23 21 C 0.000000 22 H 1.105698 0.000000 23 H 1.111299 1.762857 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622534 0.700998 -0.954459 2 1 0 0.296693 1.416585 -1.685069 3 6 0 0.622606 -0.698343 -0.957301 4 1 0 0.294112 -1.412150 -1.688186 5 8 0 1.748543 -1.164582 -0.245646 6 8 0 1.749974 1.163904 -0.242090 7 6 0 2.403924 -0.001490 0.328262 8 1 0 2.237379 -0.003232 1.413413 9 1 0 3.449544 -0.001621 -0.004031 10 6 0 -0.987896 1.356204 0.292447 11 1 0 -0.832382 2.429660 0.192295 12 6 0 -0.599195 0.701348 1.453478 13 1 0 -0.136685 1.244927 2.271995 14 6 0 -0.601602 -0.706614 1.451526 15 1 0 -0.140603 -1.253865 2.268523 16 6 0 -0.993207 -1.357137 0.289393 17 1 0 -0.839779 -2.430396 0.185236 18 6 0 -2.080115 0.773843 -0.572759 19 1 0 -2.018384 1.161529 -1.606388 20 1 0 -3.052741 1.139858 -0.179058 21 6 0 -2.082025 -0.768719 -0.575685 22 1 0 -2.018989 -1.152587 -1.610692 23 1 0 -3.056442 -1.133820 -0.185559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533604 1.0814153 0.9942785 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 382.1407924244 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000709 0.000020 -0.000288 Ang= 0.09 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) = -0.615361587131E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000020387 0.000015234 -0.000020480 2 1 -0.000009386 0.000003959 0.000007562 3 6 -0.000024352 -0.000018384 0.000029378 4 1 -0.000012181 0.000001218 -0.000006560 5 8 0.000014722 -0.000004088 0.000012316 6 8 -0.000014244 0.000000190 -0.000005594 7 6 -0.000000516 -0.000006841 0.000002108 8 1 0.000001225 0.000000285 0.000000521 9 1 -0.000000397 -0.000000027 -0.000001205 10 6 -0.000020385 0.000005625 0.000016579 11 1 0.000000622 -0.000002792 0.000000032 12 6 0.000002359 -0.000017151 -0.000008755 13 1 -0.000000276 -0.000000691 0.000000447 14 6 0.000020065 0.000032924 0.000020320 15 1 -0.000001373 0.000000760 0.000000358 16 6 0.000024287 -0.000004406 -0.000046575 17 1 -0.000007895 -0.000007496 0.000005652 18 6 0.000005131 0.000000341 0.000003241 19 1 0.000008569 -0.000005266 -0.000002493 20 1 0.000000584 0.000003574 -0.000001679 21 6 -0.000008250 0.000003172 -0.000001769 22 1 0.000002033 0.000001728 -0.000000415 23 1 -0.000000730 -0.000001866 -0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046575 RMS 0.000012092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027310 RMS 0.000004298 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07630 0.00105 0.00197 0.00326 0.00501 Eigenvalues --- 0.00701 0.00909 0.01078 0.01140 0.01224 Eigenvalues --- 0.01519 0.01649 0.01791 0.01862 0.02184 Eigenvalues --- 0.02437 0.02596 0.02691 0.02761 0.02895 Eigenvalues --- 0.03509 0.04228 0.04867 0.04982 0.05195 Eigenvalues --- 0.05233 0.05684 0.05832 0.06508 0.06788 Eigenvalues --- 0.07126 0.07506 0.08541 0.08933 0.09887 Eigenvalues --- 0.10224 0.10388 0.10741 0.12586 0.19273 Eigenvalues --- 0.21202 0.22086 0.22764 0.23503 0.23923 Eigenvalues --- 0.24833 0.25125 0.25163 0.26333 0.26574 Eigenvalues --- 0.26854 0.27593 0.28140 0.29524 0.30620 Eigenvalues --- 0.32036 0.32473 0.35284 0.36147 0.42166 Eigenvalues --- 0.52553 0.53038 0.60008 Eigenvectors required to have negative eigenvalues: R9 R4 D6 R5 D9 1 0.51766 0.49326 -0.20133 0.19194 -0.18655 D4 D27 R10 D5 D12 1 0.17705 0.17261 0.16259 0.16099 -0.14809 RFO step: Lambda0=2.892686105D-09 Lambda=-2.41770800D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062036 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00000 0.00000 -0.00014 -0.00013 2.02816 R2 2.64438 0.00001 0.00000 -0.00001 -0.00001 2.64437 R3 2.66771 -0.00001 0.00000 -0.00035 -0.00035 2.66736 R4 4.04311 0.00000 0.00000 0.00387 0.00387 4.04698 R5 4.45766 0.00000 0.00000 0.00094 0.00094 4.45861 R6 4.40384 -0.00001 0.00000 -0.00081 -0.00081 4.40303 R7 2.02793 0.00001 0.00000 0.00015 0.00015 2.02808 R8 2.66683 0.00002 0.00000 0.00035 0.00035 2.66718 R9 4.05262 -0.00002 0.00000 -0.00391 -0.00391 4.04871 R10 4.46033 -0.00001 0.00000 -0.00119 -0.00119 4.45914 R11 2.74608 0.00000 0.00000 -0.00014 -0.00014 2.74593 R12 2.74570 0.00001 0.00000 0.00015 0.00015 2.74585 R13 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R14 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R15 2.05843 0.00000 0.00000 -0.00008 -0.00008 2.05835 R16 2.62388 0.00000 0.00000 -0.00022 -0.00022 2.62365 R17 2.85384 0.00000 0.00000 -0.00013 -0.00013 2.85372 R18 2.05221 0.00000 0.00000 0.00004 0.00004 2.05226 R19 2.66067 -0.00002 0.00000 -0.00001 -0.00001 2.66066 R20 2.05232 0.00000 0.00000 -0.00004 -0.00004 2.05228 R21 2.62331 0.00003 0.00000 0.00021 0.00021 2.62352 R22 2.05822 0.00001 0.00000 0.00009 0.00009 2.05831 R23 2.85350 0.00001 0.00000 0.00014 0.00014 2.85364 R24 2.08941 0.00000 0.00000 0.00002 0.00002 2.08943 R25 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 R26 2.91503 0.00000 0.00000 0.00000 0.00000 2.91502 R27 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 R28 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10004 A1 2.29874 0.00000 0.00000 0.00063 0.00063 2.29936 A2 1.94693 0.00000 0.00000 0.00034 0.00034 1.94727 A3 1.90593 0.00000 0.00000 0.00023 0.00023 1.90616 A4 1.88332 0.00000 0.00000 -0.00059 -0.00059 1.88273 A5 1.77893 0.00000 0.00000 -0.00015 -0.00015 1.77878 A6 1.77791 0.00000 0.00000 0.00083 0.00083 1.77873 A7 0.96174 0.00000 0.00000 -0.00006 -0.00006 0.96168 A8 2.30033 -0.00001 0.00000 -0.00058 -0.00058 2.29975 A9 1.90646 0.00000 0.00000 -0.00021 -0.00021 1.90624 A10 1.88176 0.00000 0.00000 0.00060 0.00060 1.88236 A11 1.94757 0.00001 0.00000 -0.00027 -0.00028 1.94729 A12 1.77878 0.00000 0.00000 0.00004 0.00004 1.77883 A13 1.86979 -0.00001 0.00000 -0.00001 -0.00001 1.86978 A14 1.86976 0.00000 0.00000 0.00000 0.00000 1.86976 A15 1.85871 0.00000 0.00000 0.00001 0.00001 1.85872 A16 1.89724 0.00000 0.00000 0.00014 0.00014 1.89738 A17 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A18 1.89758 0.00000 0.00000 -0.00013 -0.00013 1.89745 A19 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A20 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A21 1.71201 0.00000 0.00000 0.00011 0.00011 1.71212 A22 1.70336 0.00000 0.00000 -0.00087 -0.00087 1.70249 A23 1.66333 0.00000 0.00000 -0.00071 -0.00071 1.66261 A24 1.38976 0.00000 0.00000 0.00008 0.00008 1.38984 A25 2.16592 0.00000 0.00000 -0.00107 -0.00107 2.16485 A26 1.49416 0.00000 0.00000 -0.00043 -0.00043 1.49373 A27 2.09635 0.00000 0.00000 0.00021 0.00021 2.09656 A28 2.01595 0.00000 0.00000 0.00009 0.00009 2.01604 A29 2.09399 0.00000 0.00000 0.00032 0.00032 2.09431 A30 2.10993 0.00000 0.00000 0.00000 0.00000 2.10993 A31 2.06008 0.00000 0.00000 0.00012 0.00012 2.06020 A32 2.09707 0.00000 0.00000 -0.00009 -0.00009 2.09698 A33 2.09685 0.00000 0.00000 0.00007 0.00007 2.09692 A34 2.06037 0.00000 0.00000 -0.00010 -0.00010 2.06027 A35 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A36 1.70133 0.00000 0.00000 0.00084 0.00084 1.70217 A37 1.71225 0.00000 0.00000 -0.00006 -0.00006 1.71218 A38 1.66146 0.00000 0.00000 0.00064 0.00064 1.66210 A39 2.16334 0.00000 0.00000 0.00107 0.00107 2.16441 A40 1.38989 0.00000 0.00000 -0.00006 -0.00006 1.38983 A41 1.49307 0.00000 0.00000 0.00035 0.00035 1.49342 A42 2.09681 0.00000 0.00000 -0.00020 -0.00020 2.09661 A43 2.09486 0.00000 0.00000 -0.00029 -0.00029 2.09458 A44 2.01615 0.00000 0.00000 -0.00010 -0.00010 2.01605 A45 1.93906 0.00000 0.00000 -0.00003 -0.00003 1.93903 A46 1.87865 0.00000 0.00000 0.00003 0.00003 1.87868 A47 1.96883 0.00000 0.00000 0.00005 0.00005 1.96887 A48 1.83856 0.00000 0.00000 -0.00002 -0.00002 1.83853 A49 1.92723 0.00000 0.00000 -0.00001 -0.00001 1.92721 A50 1.90599 0.00000 0.00000 -0.00001 -0.00001 1.90597 A51 1.69653 0.00000 0.00000 0.00021 0.00021 1.69674 A52 1.96893 0.00000 0.00000 -0.00004 -0.00004 1.96889 A53 1.93893 0.00000 0.00000 0.00004 0.00004 1.93897 A54 1.87875 0.00000 0.00000 -0.00003 -0.00003 1.87872 A55 1.92717 0.00000 0.00000 -0.00001 -0.00001 1.92716 A56 1.90599 0.00000 0.00000 0.00002 0.00002 1.90601 A57 1.83852 0.00000 0.00000 0.00002 0.00002 1.83855 D1 1.22717 0.00000 0.00000 -0.00227 -0.00227 1.22489 D2 -2.51389 0.00000 0.00000 0.00027 0.00027 -2.51361 D3 -0.00445 0.00000 0.00000 0.00370 0.00370 -0.00075 D4 2.55379 0.00000 0.00000 0.00142 0.00142 2.55521 D5 -1.80973 0.00000 0.00000 0.00167 0.00167 -1.80806 D6 -2.55688 0.00000 0.00000 0.00118 0.00118 -2.55570 D7 0.00137 0.00000 0.00000 -0.00110 -0.00110 0.00026 D8 1.92103 0.00000 0.00000 -0.00086 -0.00086 1.92017 D9 1.80596 0.00000 0.00000 0.00153 0.00153 1.80749 D10 -1.91898 0.00000 0.00000 -0.00075 -0.00075 -1.91973 D11 0.00068 0.00000 0.00000 -0.00051 -0.00051 0.00018 D12 -2.77697 0.00000 0.00000 -0.00115 -0.00115 -2.77812 D13 -0.09768 0.00000 0.00000 0.00094 0.00094 -0.09674 D14 1.89153 0.00000 0.00000 0.00029 0.00029 1.89182 D15 3.12839 0.00000 0.00000 0.00043 0.00043 3.12882 D16 0.99878 0.00000 0.00000 0.00040 0.00040 0.99918 D17 -1.11724 0.00000 0.00000 0.00039 0.00039 -1.11685 D18 1.12250 0.00000 0.00000 0.00046 0.00046 1.12296 D19 -1.00711 0.00000 0.00000 0.00044 0.00044 -1.00667 D20 -3.12313 0.00000 0.00000 0.00042 0.00042 -3.12271 D21 -1.75754 0.00000 0.00000 0.00004 0.00004 -1.75750 D22 2.44047 0.00000 0.00000 -0.00009 -0.00009 2.44038 D23 0.28350 0.00000 0.00000 0.00022 0.00022 0.28372 D24 0.43872 0.00000 0.00000 0.00102 0.00102 0.43974 D25 -0.39409 0.00000 0.00000 -0.00028 -0.00028 -0.39437 D26 0.09550 0.00000 0.00000 0.00082 0.00082 0.09632 D27 2.77970 -0.00001 0.00000 -0.00109 -0.00109 2.77862 D28 -1.89208 0.00000 0.00000 0.00020 0.00020 -1.89188 D29 -0.99986 0.00000 0.00000 0.00041 0.00041 -0.99946 D30 -3.12949 0.00000 0.00000 0.00042 0.00042 -3.12907 D31 1.11628 0.00000 0.00000 0.00040 0.00040 1.11669 D32 1.00596 0.00000 0.00000 0.00042 0.00042 1.00638 D33 -1.12367 0.00000 0.00000 0.00043 0.00043 -1.12324 D34 3.12210 0.00000 0.00000 0.00041 0.00041 3.12252 D35 -0.15238 0.00000 0.00000 -0.00023 -0.00023 -0.15261 D36 1.88933 0.00000 0.00000 -0.00031 -0.00031 1.88902 D37 -2.17526 0.00000 0.00000 -0.00021 -0.00021 -2.17547 D38 0.15319 0.00000 0.00000 -0.00042 -0.00042 0.15277 D39 -1.88830 0.00000 0.00000 -0.00052 -0.00052 -1.88883 D40 2.17604 0.00000 0.00000 -0.00042 -0.00042 2.17562 D41 1.81312 0.00000 0.00000 0.00063 0.00063 1.81375 D42 -1.13683 0.00000 0.00000 0.00045 0.00045 -1.13638 D43 1.71099 0.00000 0.00000 0.00053 0.00053 1.71152 D44 -1.23896 0.00000 0.00000 0.00035 0.00035 -1.23861 D45 -0.00156 0.00000 0.00000 0.00098 0.00098 -0.00058 D46 -2.95152 0.00000 0.00000 0.00081 0.00081 -2.95071 D47 -2.71368 0.00000 0.00000 -0.00067 -0.00067 -2.71435 D48 0.61955 0.00000 0.00000 -0.00085 -0.00085 0.61871 D49 -0.98610 0.00000 0.00000 -0.00023 -0.00023 -0.98633 D50 -2.99064 0.00000 0.00000 -0.00020 -0.00020 -2.99084 D51 1.18873 0.00000 0.00000 -0.00023 -0.00023 1.18849 D52 -0.54486 0.00000 0.00000 -0.00030 -0.00030 -0.54516 D53 -2.54939 0.00000 0.00000 -0.00028 -0.00028 -2.54967 D54 1.62997 0.00000 0.00000 -0.00031 -0.00031 1.62966 D55 0.78695 0.00000 0.00000 -0.00045 -0.00045 0.78650 D56 -1.21758 0.00000 0.00000 -0.00042 -0.00042 -1.21800 D57 2.96178 0.00000 0.00000 -0.00045 -0.00045 2.96133 D58 -2.76517 0.00000 0.00000 0.00116 0.00116 -2.76401 D59 1.51348 0.00000 0.00000 0.00118 0.00118 1.51467 D60 -0.59034 0.00000 0.00000 0.00115 0.00115 -0.58919 D61 2.95109 0.00000 0.00000 0.00048 0.00048 2.95157 D62 -0.00070 0.00000 0.00000 0.00069 0.00069 -0.00002 D63 -0.00033 0.00000 0.00000 0.00030 0.00030 -0.00003 D64 -2.95212 0.00000 0.00000 0.00050 0.00050 -2.95162 D65 1.13562 0.00001 0.00000 0.00045 0.00045 1.13607 D66 1.23811 0.00000 0.00000 0.00035 0.00035 1.23846 D67 2.94943 0.00001 0.00000 0.00085 0.00085 2.95028 D68 -0.61753 0.00000 0.00000 -0.00075 -0.00075 -0.61829 D69 -1.81469 0.00000 0.00000 0.00065 0.00065 -1.81404 D70 -1.71220 0.00000 0.00000 0.00055 0.00055 -1.71165 D71 -0.00088 0.00000 0.00000 0.00105 0.00105 0.00017 D72 2.71534 0.00000 0.00000 -0.00056 -0.00056 2.71479 D73 -1.18890 0.00000 0.00000 -0.00025 -0.00025 -1.18915 D74 0.98584 0.00000 0.00000 -0.00026 -0.00026 0.98558 D75 2.99033 0.00000 0.00000 -0.00023 -0.00023 2.99009 D76 -1.62994 0.00000 0.00000 -0.00036 -0.00036 -1.63030 D77 0.54479 0.00000 0.00000 -0.00036 -0.00036 0.54443 D78 2.54928 0.00000 0.00000 -0.00033 -0.00033 2.54894 D79 0.58684 0.00000 0.00000 0.00106 0.00106 0.58790 D80 2.76157 0.00000 0.00000 0.00105 0.00105 2.76263 D81 -1.51713 0.00000 0.00000 0.00108 0.00108 -1.51604 D82 -2.96131 0.00000 0.00000 -0.00049 -0.00049 -2.96180 D83 -0.78658 0.00000 0.00000 -0.00050 -0.00050 -0.78707 D84 1.21791 0.00000 0.00000 -0.00047 -0.00047 1.21744 D85 0.55537 0.00000 0.00000 0.00055 0.00055 0.55592 D86 2.58471 0.00000 0.00000 0.00056 0.00056 2.58527 D87 -1.64277 0.00000 0.00000 0.00052 0.00052 -1.64224 D88 0.00205 0.00000 0.00000 -0.00123 -0.00123 0.00081 D89 -2.17910 0.00000 0.00000 -0.00125 -0.00125 -2.18035 D90 2.09036 0.00000 0.00000 -0.00129 -0.00129 2.08907 D91 2.18333 0.00000 0.00000 -0.00125 -0.00125 2.18208 D92 0.00218 0.00000 0.00000 -0.00127 -0.00127 0.00092 D93 -2.01154 0.00000 0.00000 -0.00130 -0.00130 -2.01284 D94 -2.08606 0.00000 0.00000 -0.00129 -0.00129 -2.08735 D95 2.01597 0.00000 0.00000 -0.00131 -0.00131 2.01467 D96 0.00225 0.00000 0.00000 -0.00134 -0.00134 0.00091 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002418 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.194405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622914 0.705740 -0.952953 2 1 0 0.296084 1.429201 -1.675213 3 6 0 0.616122 -0.693511 -0.967010 4 1 0 0.281934 -1.399396 -1.703106 5 8 0 1.743557 -1.170693 -0.264680 6 8 0 1.755158 1.157665 -0.241516 7 6 0 2.406616 -0.015423 0.315977 8 1 0 2.245038 -0.025457 1.401833 9 1 0 3.450694 -0.017274 -0.021129 10 6 0 -0.980788 1.358150 0.307534 11 1 0 -0.821330 2.431704 0.215424 12 6 0 -0.588814 0.691912 1.460821 13 1 0 -0.120507 1.226753 2.281824 14 6 0 -0.596225 -0.715959 1.446828 15 1 0 -0.133614 -1.271865 2.257015 16 6 0 -0.995056 -1.355037 0.280679 17 1 0 -0.846535 -2.428081 0.167100 18 6 0 -2.078448 0.787037 -0.558167 19 1 0 -2.019252 1.183086 -1.588780 20 1 0 -3.048199 1.153351 -0.157692 21 6 0 -2.086139 -0.755428 -0.573923 22 1 0 -2.029840 -1.130869 -1.612395 23 1 0 -3.059877 -1.120185 -0.181804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073254 0.000000 3 C 1.399338 2.260505 0.000000 4 H 2.260663 2.828771 1.073216 0.000000 5 O 2.291410 3.293058 1.411411 2.063423 0.000000 6 O 1.411508 2.063521 2.291419 3.293205 2.328502 7 C 2.304746 3.241316 2.304719 3.241350 1.453086 8 H 2.951432 3.922074 2.951454 3.922006 2.083342 9 H 3.063884 3.844458 3.063787 3.844522 2.074611 10 C 2.141571 2.359393 2.895496 3.638846 3.760922 11 H 2.535724 2.414153 3.637497 4.424395 4.448192 12 C 2.700886 3.340861 3.043950 3.891299 3.447696 13 H 3.359749 3.984053 3.845122 4.789393 3.963227 14 C 3.044089 3.891668 2.701278 3.340709 2.934387 15 H 3.845406 4.789866 3.360198 3.983905 3.145306 16 C 2.895942 3.639305 2.142484 2.359676 2.798464 17 H 3.637943 4.424740 2.536593 2.414395 2.911363 18 C 2.731268 2.701587 3.101594 3.415081 4.304250 19 H 2.759199 2.329984 3.294451 3.460888 4.631657 20 H 3.782839 3.682824 4.182480 4.471533 5.326683 21 C 3.101232 3.414737 2.731403 2.701392 3.864537 22 H 3.293190 3.459455 2.758426 2.329084 4.007049 23 H 4.182299 4.471255 3.783063 3.682393 4.804415 6 7 8 9 10 6 O 0.000000 7 C 1.453043 0.000000 8 H 2.083352 1.097857 0.000000 9 H 2.074583 1.097152 1.865073 0.000000 10 C 2.797687 3.655309 3.676658 4.651650 0.000000 11 H 2.910371 4.051936 4.104609 4.929873 1.089233 12 C 2.934124 3.283838 2.923835 4.360820 1.388377 13 H 3.144859 3.434226 2.817485 4.427717 2.157585 14 C 3.448185 3.284301 2.924311 4.361263 2.397459 15 H 3.963929 3.434973 2.818307 4.428454 3.381591 16 C 3.761654 3.656116 3.677360 4.652461 2.713358 17 H 4.448971 4.052909 4.105483 4.930882 3.791212 18 C 3.864476 4.639383 4.816044 5.613087 1.510121 19 H 4.007735 4.965162 5.346823 5.815386 2.169115 20 H 4.804090 5.598697 5.642700 6.604894 2.128982 21 C 4.304182 4.639437 4.816177 5.613107 2.542828 22 H 4.630649 4.964371 5.346221 5.814505 3.313887 23 H 5.326982 5.599182 5.643444 6.605284 3.271729 11 12 13 14 15 11 H 0.000000 12 C 2.152198 0.000000 13 H 2.492603 1.086007 0.000000 14 C 3.387449 1.407960 2.167408 0.000000 15 H 4.284562 2.167383 2.498775 1.086022 0.000000 16 C 3.791286 2.397451 3.381576 1.388305 2.157523 17 H 4.860090 3.387401 4.284505 2.152143 2.492556 18 C 2.209913 2.510851 3.477417 2.911356 3.993333 19 H 2.499843 3.404038 4.311463 3.853089 4.936857 20 H 2.594676 2.980115 3.811562 3.475770 4.495252 21 C 3.518610 2.911522 3.993499 2.510943 3.477538 22 H 4.182504 3.852758 4.936484 3.403858 4.311367 23 H 4.217202 3.476790 4.496385 2.980843 3.812331 16 17 18 19 20 16 C 0.000000 17 H 1.089211 0.000000 18 C 2.542811 3.518609 0.000000 19 H 3.314503 4.183170 1.105677 0.000000 20 H 3.271021 4.216570 1.111297 1.762847 0.000000 21 C 1.510079 2.209865 1.542564 2.189120 2.177669 22 H 2.169045 2.499914 2.189092 2.314100 2.893246 23 H 2.128975 2.594458 2.177694 2.892670 2.273693 21 22 23 21 C 0.000000 22 H 1.105690 0.000000 23 H 1.111293 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622495 0.699773 -0.955726 2 1 0 0.295428 1.414513 -1.686513 3 6 0 0.622572 -0.699565 -0.956077 4 1 0 0.295162 -1.414258 -1.686699 5 8 0 1.749119 -1.164306 -0.244046 6 8 0 1.749291 1.164196 -0.243688 7 6 0 2.403913 -0.000164 0.328211 8 1 0 2.237464 -0.000354 1.413377 9 1 0 3.449505 -0.000193 -0.004175 10 6 0 -0.990059 1.356620 0.291089 11 1 0 -0.835408 2.429989 0.189161 12 6 0 -0.600082 0.703642 1.452608 13 1 0 -0.138109 1.248790 2.270413 14 6 0 -0.600582 -0.704319 1.452403 15 1 0 -0.138950 -1.249985 2.270075 16 6 0 -0.991009 -1.356738 0.290806 17 1 0 -0.836758 -2.430100 0.188434 18 6 0 -2.080993 0.771675 -0.573879 19 1 0 -2.019052 1.157896 -1.608054 20 1 0 -3.054319 1.137130 -0.181373 21 6 0 -2.081110 -0.770889 -0.574526 22 1 0 -2.018278 -1.156203 -1.609000 23 1 0 -3.054831 -1.136563 -0.183217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533553 1.0814457 0.9943022 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 382.1423309655 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000740 -0.000009 -0.000314 Ang= 0.09 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) = -0.615375816255E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.000001060 0.000017162 -0.000005862 2 1 -0.000002858 0.000001292 0.000004210 3 6 0.000000585 -0.000013850 0.000010720 4 1 -0.000009015 0.000002684 -0.000003289 5 8 0.000009941 -0.000000233 0.000007630 6 8 -0.000006310 -0.000001512 -0.000005620 7 6 0.000000195 -0.000003692 -0.000000080 8 1 0.000000405 -0.000000127 0.000000036 9 1 -0.000000039 0.000000140 -0.000000432 10 6 -0.000008802 0.000000009 -0.000001277 11 1 -0.000002081 -0.000001753 0.000002916 12 6 0.000002429 -0.000009339 -0.000002590 13 1 -0.000000236 0.000000069 0.000000462 14 6 0.000016875 0.000020895 0.000013459 15 1 -0.000002232 -0.000000214 0.000001072 16 6 0.000000102 -0.000010897 -0.000024030 17 1 -0.000004122 -0.000003925 0.000003027 18 6 0.000000771 0.000001562 0.000005101 19 1 0.000008310 -0.000004568 -0.000001398 20 1 0.000000723 0.000004097 -0.000001995 21 6 -0.000006546 0.000002367 0.000001005 22 1 0.000001851 0.000000882 -0.000000338 23 1 -0.000001007 -0.000001046 -0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024030 RMS 0.000006655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019945 RMS 0.000002615 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07486 0.00089 0.00188 0.00328 0.00490 Eigenvalues --- 0.00669 0.00907 0.01041 0.01127 0.01207 Eigenvalues --- 0.01516 0.01656 0.01787 0.01862 0.02183 Eigenvalues --- 0.02435 0.02597 0.02694 0.02764 0.02898 Eigenvalues --- 0.03511 0.04207 0.04856 0.04977 0.05192 Eigenvalues --- 0.05233 0.05685 0.05829 0.06508 0.06791 Eigenvalues --- 0.07129 0.07506 0.08541 0.08934 0.09887 Eigenvalues --- 0.10228 0.10388 0.10741 0.12586 0.19275 Eigenvalues --- 0.21208 0.22086 0.22767 0.23503 0.23923 Eigenvalues --- 0.24838 0.25125 0.25164 0.26335 0.26575 Eigenvalues --- 0.26854 0.27594 0.28141 0.29524 0.30620 Eigenvalues --- 0.32039 0.32475 0.35305 0.36245 0.42198 Eigenvalues --- 0.52556 0.53041 0.60067 Eigenvectors required to have negative eigenvalues: R9 R4 D6 R5 D9 1 0.51905 0.49113 -0.20271 0.19351 -0.18820 D4 D27 R10 D5 D12 1 0.17554 0.17255 0.16274 0.15997 -0.14703 RFO step: Lambda0=3.664119216D-10 Lambda=-3.11774794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024040 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00000 0.00000 -0.00004 -0.00004 2.02812 R2 2.64437 0.00001 0.00000 0.00002 0.00002 2.64439 R3 2.66736 -0.00001 0.00000 -0.00010 -0.00010 2.66727 R4 4.04698 0.00000 0.00000 0.00089 0.00089 4.04787 R5 4.45861 0.00000 0.00000 0.00017 0.00017 4.45877 R6 4.40303 0.00000 0.00000 -0.00122 -0.00122 4.40181 R7 2.02808 0.00000 0.00000 0.00004 0.00004 2.02812 R8 2.66718 0.00001 0.00000 0.00008 0.00008 2.66726 R9 4.04871 0.00000 0.00000 -0.00089 -0.00089 4.04782 R10 4.45914 0.00000 0.00000 -0.00038 -0.00038 4.45876 R11 2.74593 0.00000 0.00000 -0.00004 -0.00004 2.74589 R12 2.74585 0.00000 0.00000 0.00004 0.00004 2.74589 R13 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R14 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R15 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R16 2.62365 0.00000 0.00000 -0.00005 -0.00005 2.62360 R17 2.85372 0.00000 0.00000 -0.00004 -0.00004 2.85368 R18 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R19 2.66066 -0.00001 0.00000 -0.00002 -0.00002 2.66064 R20 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R21 2.62352 0.00002 0.00000 0.00007 0.00007 2.62359 R22 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R23 2.85364 0.00000 0.00000 0.00004 0.00004 2.85367 R24 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R25 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10004 R26 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R27 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R28 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A1 2.29936 0.00000 0.00000 0.00017 0.00017 2.29953 A2 1.94727 0.00000 0.00000 0.00005 0.00005 1.94732 A3 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A4 1.88273 0.00000 0.00000 -0.00018 -0.00018 1.88255 A5 1.77878 0.00000 0.00000 0.00008 0.00008 1.77886 A6 1.77873 0.00000 0.00000 0.00014 0.00014 1.77888 A7 0.96168 0.00000 0.00000 0.00009 0.00009 0.96178 A8 2.29975 -0.00001 0.00000 -0.00020 -0.00020 2.29955 A9 1.90624 0.00000 0.00000 -0.00005 -0.00005 1.90619 A10 1.88236 0.00000 0.00000 0.00019 0.00019 1.88255 A11 1.94729 0.00001 0.00000 0.00000 0.00000 1.94729 A12 1.77883 0.00000 0.00000 0.00004 0.00004 1.77887 A13 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 A14 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A15 1.85872 0.00000 0.00000 0.00000 0.00000 1.85873 A16 1.89738 0.00000 0.00000 0.00003 0.00003 1.89741 A17 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A18 1.89745 0.00000 0.00000 -0.00003 -0.00003 1.89741 A19 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88612 A20 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A21 1.71212 0.00000 0.00000 0.00012 0.00012 1.71225 A22 1.70249 0.00000 0.00000 -0.00021 -0.00021 1.70228 A23 1.66261 0.00000 0.00000 -0.00029 -0.00029 1.66232 A24 1.38984 0.00000 0.00000 0.00010 0.00010 1.38994 A25 2.16485 0.00000 0.00000 -0.00026 -0.00026 2.16460 A26 1.49373 0.00000 0.00000 -0.00021 -0.00021 1.49351 A27 2.09656 0.00000 0.00000 0.00000 0.00000 2.09657 A28 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A29 2.09431 0.00000 0.00000 0.00016 0.00016 2.09447 A30 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10992 A31 2.06020 0.00000 0.00000 0.00004 0.00004 2.06024 A32 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A33 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A34 2.06027 0.00000 0.00000 -0.00003 -0.00003 2.06024 A35 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A36 1.70217 0.00000 0.00000 0.00013 0.00013 1.70230 A37 1.71218 0.00000 0.00000 0.00006 0.00006 1.71224 A38 1.66210 0.00000 0.00000 0.00021 0.00021 1.66231 A39 2.16441 0.00000 0.00000 0.00020 0.00020 2.16461 A40 1.38983 0.00000 0.00000 0.00009 0.00009 1.38992 A41 1.49342 0.00000 0.00000 0.00009 0.00009 1.49351 A42 2.09661 0.00000 0.00000 -0.00005 -0.00005 2.09655 A43 2.09458 0.00000 0.00000 -0.00009 -0.00009 2.09449 A44 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A45 1.93903 0.00000 0.00000 -0.00007 -0.00007 1.93896 A46 1.87868 0.00000 0.00000 0.00005 0.00005 1.87873 A47 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A48 1.83853 0.00000 0.00000 0.00001 0.00001 1.83854 A49 1.92721 0.00000 0.00000 -0.00006 -0.00006 1.92715 A50 1.90597 0.00000 0.00000 0.00005 0.00005 1.90603 A51 1.69674 0.00000 0.00000 0.00039 0.00039 1.69713 A52 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A53 1.93897 0.00000 0.00000 -0.00001 -0.00001 1.93896 A54 1.87872 0.00000 0.00000 0.00000 0.00000 1.87872 A55 1.92716 0.00000 0.00000 -0.00002 -0.00002 1.92714 A56 1.90601 0.00000 0.00000 0.00003 0.00003 1.90604 A57 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 D1 1.22489 0.00000 0.00000 -0.00081 -0.00081 1.22408 D2 -2.51361 0.00000 0.00000 -0.00025 -0.00025 -2.51387 D3 -0.00075 0.00000 0.00000 0.00079 0.00079 0.00005 D4 2.55521 0.00000 0.00000 0.00029 0.00029 2.55550 D5 -1.80806 0.00000 0.00000 0.00040 0.00040 -1.80766 D6 -2.55570 0.00000 0.00000 0.00024 0.00024 -2.55546 D7 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D8 1.92017 0.00000 0.00000 -0.00015 -0.00015 1.92002 D9 1.80749 0.00000 0.00000 0.00022 0.00022 1.80772 D10 -1.91973 0.00000 0.00000 -0.00028 -0.00028 -1.92001 D11 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D12 -2.77812 0.00000 0.00000 -0.00026 -0.00026 -2.77838 D13 -0.09674 0.00000 0.00000 0.00021 0.00021 -0.09652 D14 1.89182 0.00000 0.00000 0.00006 0.00006 1.89188 D15 3.12882 0.00000 0.00000 0.00012 0.00012 3.12894 D16 0.99918 0.00000 0.00000 0.00014 0.00014 0.99932 D17 -1.11685 0.00000 0.00000 0.00008 0.00008 -1.11678 D18 1.12296 0.00000 0.00000 0.00011 0.00011 1.12307 D19 -1.00667 0.00000 0.00000 0.00013 0.00013 -1.00655 D20 -3.12271 0.00000 0.00000 0.00006 0.00006 -3.12265 D21 -1.75750 0.00000 0.00000 -0.00015 -0.00015 -1.75765 D22 2.44038 0.00000 0.00000 -0.00018 -0.00018 2.44020 D23 0.28372 0.00000 0.00000 -0.00012 -0.00012 0.28359 D24 0.43974 0.00000 0.00000 0.00065 0.00065 0.44039 D25 -0.39437 0.00000 0.00000 0.00017 0.00017 -0.39420 D26 0.09632 0.00000 0.00000 0.00021 0.00021 0.09652 D27 2.77862 0.00000 0.00000 -0.00026 -0.00026 2.77836 D28 -1.89188 0.00000 0.00000 0.00000 0.00000 -1.89188 D29 -0.99946 0.00000 0.00000 0.00012 0.00012 -0.99934 D30 -3.12907 0.00000 0.00000 0.00013 0.00013 -3.12895 D31 1.11669 0.00000 0.00000 0.00010 0.00010 1.11678 D32 1.00638 0.00000 0.00000 0.00015 0.00015 1.00653 D33 -1.12324 0.00000 0.00000 0.00016 0.00016 -1.12308 D34 3.12252 0.00000 0.00000 0.00013 0.00013 3.12265 D35 -0.15261 0.00000 0.00000 -0.00007 -0.00007 -0.15269 D36 1.88902 0.00000 0.00000 -0.00009 -0.00009 1.88893 D37 -2.17547 0.00000 0.00000 -0.00007 -0.00007 -2.17554 D38 0.15277 0.00000 0.00000 -0.00008 -0.00008 0.15268 D39 -1.88883 0.00000 0.00000 -0.00011 -0.00011 -1.88893 D40 2.17562 0.00000 0.00000 -0.00008 -0.00008 2.17554 D41 1.81375 0.00000 0.00000 0.00020 0.00020 1.81395 D42 -1.13638 0.00000 0.00000 0.00013 0.00013 -1.13625 D43 1.71152 0.00000 0.00000 0.00015 0.00015 1.71166 D44 -1.23861 0.00000 0.00000 0.00007 0.00007 -1.23854 D45 -0.00058 0.00000 0.00000 0.00018 0.00018 -0.00040 D46 -2.95071 0.00000 0.00000 0.00011 0.00011 -2.95060 D47 -2.71435 0.00000 0.00000 -0.00023 -0.00023 -2.71458 D48 0.61871 0.00000 0.00000 -0.00030 -0.00030 0.61840 D49 -0.98633 0.00000 0.00000 0.00042 0.00042 -0.98592 D50 -2.99084 0.00000 0.00000 0.00041 0.00041 -2.99043 D51 1.18849 0.00000 0.00000 0.00030 0.00030 1.18879 D52 -0.54516 0.00000 0.00000 0.00041 0.00041 -0.54476 D53 -2.54967 0.00000 0.00000 0.00040 0.00040 -2.54927 D54 1.62966 0.00000 0.00000 0.00029 0.00029 1.62995 D55 0.78650 0.00000 0.00000 0.00041 0.00041 0.78691 D56 -1.21800 0.00000 0.00000 0.00040 0.00040 -1.21760 D57 2.96133 0.00000 0.00000 0.00029 0.00029 2.96162 D58 -2.76401 0.00000 0.00000 0.00081 0.00081 -2.76321 D59 1.51467 0.00000 0.00000 0.00080 0.00080 1.51547 D60 -0.58919 0.00000 0.00000 0.00069 0.00069 -0.58850 D61 2.95157 0.00000 0.00000 0.00009 0.00009 2.95166 D62 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D63 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D64 -2.95162 0.00000 0.00000 -0.00003 -0.00003 -2.95165 D65 1.13607 0.00000 0.00000 0.00017 0.00017 1.13624 D66 1.23846 0.00000 0.00000 0.00009 0.00009 1.23855 D67 2.95028 0.00000 0.00000 0.00031 0.00031 2.95059 D68 -0.61829 0.00000 0.00000 -0.00013 -0.00013 -0.61842 D69 -1.81404 0.00000 0.00000 0.00012 0.00012 -1.81392 D70 -1.71165 0.00000 0.00000 0.00004 0.00004 -1.71161 D71 0.00017 0.00000 0.00000 0.00026 0.00026 0.00043 D72 2.71479 0.00000 0.00000 -0.00018 -0.00018 2.71461 D73 -1.18915 0.00000 0.00000 0.00026 0.00026 -1.18889 D74 0.98558 0.00000 0.00000 0.00022 0.00022 0.98580 D75 2.99009 0.00000 0.00000 0.00023 0.00023 2.99032 D76 -1.63030 0.00000 0.00000 0.00024 0.00024 -1.63005 D77 0.54443 0.00000 0.00000 0.00020 0.00020 0.54463 D78 2.54894 0.00000 0.00000 0.00021 0.00021 2.54915 D79 0.58790 0.00000 0.00000 0.00052 0.00052 0.58842 D80 2.76263 0.00000 0.00000 0.00048 0.00048 2.76311 D81 -1.51604 0.00000 0.00000 0.00049 0.00049 -1.51556 D82 -2.96180 0.00000 0.00000 0.00009 0.00009 -2.96171 D83 -0.78707 0.00000 0.00000 0.00005 0.00005 -0.78702 D84 1.21744 0.00000 0.00000 0.00006 0.00006 1.21750 D85 0.55592 0.00000 0.00000 -0.00020 -0.00020 0.55572 D86 2.58527 0.00000 0.00000 -0.00017 -0.00017 2.58510 D87 -1.64224 0.00000 0.00000 -0.00013 -0.00013 -1.64237 D88 0.00081 0.00000 0.00000 -0.00076 -0.00076 0.00006 D89 -2.18035 0.00000 0.00000 -0.00072 -0.00072 -2.18108 D90 2.08907 0.00000 0.00000 -0.00073 -0.00073 2.08834 D91 2.18208 0.00000 0.00000 -0.00088 -0.00088 2.18121 D92 0.00092 0.00000 0.00000 -0.00084 -0.00084 0.00007 D93 -2.01284 0.00000 0.00000 -0.00086 -0.00086 -2.01370 D94 -2.08735 0.00000 0.00000 -0.00087 -0.00087 -2.08822 D95 2.01467 0.00000 0.00000 -0.00083 -0.00083 2.01383 D96 0.00091 0.00000 0.00000 -0.00085 -0.00085 0.00006 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.540553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4115 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1416 -DE/DX = 0.0 ! ! R5 R(2,10) 2.3594 -DE/DX = 0.0 ! ! R6 R(2,19) 2.33 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0732 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1425 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3597 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4531 -DE/DX = 0.0 ! ! R12 R(6,7) 1.453 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R16 R(10,12) 1.3884 -DE/DX = 0.0 ! ! R17 R(10,18) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,13) 1.086 -DE/DX = 0.0 ! ! R19 R(12,14) 1.408 -DE/DX = 0.0 ! ! R20 R(14,15) 1.086 -DE/DX = 0.0 ! ! R21 R(14,16) 1.3883 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0892 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5101 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(2,1,3) 131.7439 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.5703 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.2147 -DE/DX = 0.0 ! ! A4 A(3,1,10) 107.8725 -DE/DX = 0.0 ! ! A5 A(6,1,10) 101.9167 -DE/DX = 0.0 ! ! A6 A(1,2,19) 101.9139 -DE/DX = 0.0 ! ! A7 A(10,2,19) 55.1004 -DE/DX = 0.0 ! ! A8 A(1,3,4) 131.766 -DE/DX = 0.0 ! ! A9 A(1,3,5) 109.2197 -DE/DX = 0.0 ! ! A10 A(1,3,16) 107.8513 -DE/DX = 0.0 ! ! A11 A(4,3,5) 111.5717 -DE/DX = 0.0 ! ! A12 A(5,3,16) 101.9193 -DE/DX = 0.0 ! ! A13 A(3,5,7) 107.1306 -DE/DX = 0.0 ! ! A14 A(1,6,7) 107.1296 -DE/DX = 0.0 ! ! A15 A(5,7,6) 106.4971 -DE/DX = 0.0 ! ! A16 A(5,7,8) 108.712 -DE/DX = 0.0 ! ! A17 A(5,7,9) 108.0662 -DE/DX = 0.0 ! ! A18 A(6,7,8) 108.7156 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.067 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.3554 -DE/DX = 0.0 ! ! A21 A(1,10,11) 98.0974 -DE/DX = 0.0 ! ! A22 A(1,10,12) 97.5455 -DE/DX = 0.0 ! ! A23 A(1,10,18) 95.2606 -DE/DX = 0.0 ! ! A24 A(2,10,11) 79.6319 -DE/DX = 0.0 ! ! A25 A(2,10,12) 124.0369 -DE/DX = 0.0 ! ! A26 A(2,10,18) 85.5844 -DE/DX = 0.0 ! ! A27 A(11,10,12) 120.1241 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5106 -DE/DX = 0.0 ! ! A29 A(12,10,18) 119.9953 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.89 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.0406 -DE/DX = 0.0 ! ! A32 A(13,12,14) 120.148 -DE/DX = 0.0 ! ! A33 A(12,14,15) 120.1446 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.0447 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.8891 -DE/DX = 0.0 ! ! A36 A(3,16,14) 97.5272 -DE/DX = 0.0 ! ! A37 A(3,16,17) 98.1008 -DE/DX = 0.0 ! ! A38 A(3,16,21) 95.2314 -DE/DX = 0.0 ! ! A39 A(4,16,14) 124.0115 -DE/DX = 0.0 ! ! A40 A(4,16,17) 79.6316 -DE/DX = 0.0 ! ! A41 A(4,16,21) 85.5666 -DE/DX = 0.0 ! ! A42 A(14,16,17) 120.1268 -DE/DX = 0.0 ! ! A43 A(14,16,21) 120.0104 -DE/DX = 0.0 ! ! A44 A(17,16,21) 115.5111 -DE/DX = 0.0 ! ! A45 A(10,18,19) 111.0981 -DE/DX = 0.0 ! ! A46 A(10,18,20) 107.6403 -DE/DX = 0.0 ! ! A47 A(10,18,21) 112.808 -DE/DX = 0.0 ! ! A48 A(19,18,20) 105.3402 -DE/DX = 0.0 ! ! A49 A(19,18,21) 110.4212 -DE/DX = 0.0 ! ! A50 A(20,18,21) 109.2042 -DE/DX = 0.0 ! ! A51 A(2,19,18) 97.2163 -DE/DX = 0.0 ! ! A52 A(16,21,18) 112.8092 -DE/DX = 0.0 ! ! A53 A(16,21,22) 111.0947 -DE/DX = 0.0 ! ! A54 A(16,21,23) 107.6427 -DE/DX = 0.0 ! ! A55 A(18,21,22) 110.4183 -DE/DX = 0.0 ! ! A56 A(18,21,23) 109.2063 -DE/DX = 0.0 ! ! A57 A(22,21,23) 105.341 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 70.1812 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -144.0195 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -0.0428 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 146.403 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) -103.5945 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -146.4307 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 0.0151 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) 110.0176 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) 103.5618 -DE/DX = 0.0 ! ! D10 D(10,1,3,5) -109.9925 -DE/DX = 0.0 ! ! D11 D(10,1,3,16) 0.01 -DE/DX = 0.0 ! ! D12 D(2,1,6,7) -159.1745 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -5.5426 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) 108.3934 -DE/DX = 0.0 ! ! D15 D(3,1,10,11) 179.2682 -DE/DX = 0.0 ! ! D16 D(3,1,10,12) 57.249 -DE/DX = 0.0 ! ! D17 D(3,1,10,18) -63.991 -DE/DX = 0.0 ! ! D18 D(6,1,10,11) 64.3411 -DE/DX = 0.0 ! ! D19 D(6,1,10,12) -57.678 -DE/DX = 0.0 ! ! D20 D(6,1,10,18) -178.9181 -DE/DX = 0.0 ! ! D21 D(19,2,10,11) -100.6973 -DE/DX = 0.0 ! ! D22 D(19,2,10,12) 139.8235 -DE/DX = 0.0 ! ! D23 D(19,2,10,18) 16.2557 -DE/DX = 0.0 ! ! D24 D(1,2,19,18) 25.1953 -DE/DX = 0.0 ! ! D25 D(10,2,19,18) -22.5957 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 5.5186 -DE/DX = 0.0 ! ! D27 D(4,3,5,7) 159.2031 -DE/DX = 0.0 ! ! D28 D(16,3,5,7) -108.3966 -DE/DX = 0.0 ! ! D29 D(1,3,16,14) -57.2646 -DE/DX = 0.0 ! ! D30 D(1,3,16,17) -179.2827 -DE/DX = 0.0 ! ! D31 D(1,3,16,21) 63.9813 -DE/DX = 0.0 ! ! D32 D(5,3,16,14) 57.6611 -DE/DX = 0.0 ! ! D33 D(5,3,16,17) -64.357 -DE/DX = 0.0 ! ! D34 D(5,3,16,21) 178.907 -DE/DX = 0.0 ! ! D35 D(3,5,7,6) -8.7441 -DE/DX = 0.0 ! ! D36 D(3,5,7,8) 108.2331 -DE/DX = 0.0 ! ! D37 D(3,5,7,9) -124.6454 -DE/DX = 0.0 ! ! D38 D(1,6,7,5) 8.7529 -DE/DX = 0.0 ! ! D39 D(1,6,7,8) -108.2219 -DE/DX = 0.0 ! ! D40 D(1,6,7,9) 124.6537 -DE/DX = 0.0 ! ! D41 D(1,10,12,13) 103.9201 -DE/DX = 0.0 ! ! D42 D(1,10,12,14) -65.1098 -DE/DX = 0.0 ! ! D43 D(2,10,12,13) 98.0626 -DE/DX = 0.0 ! ! D44 D(2,10,12,14) -70.9673 -DE/DX = 0.0 ! ! D45 D(11,10,12,13) -0.0333 -DE/DX = 0.0 ! ! D46 D(11,10,12,14) -169.0632 -DE/DX = 0.0 ! ! D47 D(18,10,12,13) -155.5207 -DE/DX = 0.0 ! ! D48 D(18,10,12,14) 35.4494 -DE/DX = 0.0 ! ! D49 D(1,10,18,19) -56.5128 -DE/DX = 0.0 ! ! D50 D(1,10,18,20) -171.3625 -DE/DX = 0.0 ! ! D51 D(1,10,18,21) 68.0955 -DE/DX = 0.0 ! ! D52 D(2,10,18,19) -31.2355 -DE/DX = 0.0 ! ! D53 D(2,10,18,20) -146.0853 -DE/DX = 0.0 ! ! D54 D(2,10,18,21) 93.3728 -DE/DX = 0.0 ! ! D55 D(11,10,18,19) 45.0634 -DE/DX = 0.0 ! ! D56 D(11,10,18,20) -69.7864 -DE/DX = 0.0 ! ! D57 D(11,10,18,21) 169.6717 -DE/DX = 0.0 ! ! D58 D(12,10,18,19) -158.3663 -DE/DX = 0.0 ! ! D59 D(12,10,18,20) 86.784 -DE/DX = 0.0 ! ! D60 D(12,10,18,21) -33.758 -DE/DX = 0.0 ! ! D61 D(10,12,14,15) 169.1126 -DE/DX = 0.0 ! ! D62 D(10,12,14,16) -0.001 -DE/DX = 0.0 ! ! D63 D(13,12,14,15) -0.0018 -DE/DX = 0.0 ! ! D64 D(13,12,14,16) -169.1154 -DE/DX = 0.0 ! ! D65 D(12,14,16,3) 65.092 -DE/DX = 0.0 ! ! D66 D(12,14,16,4) 70.9584 -DE/DX = 0.0 ! ! D67 D(12,14,16,17) 169.0386 -DE/DX = 0.0 ! ! D68 D(12,14,16,21) -35.4252 -DE/DX = 0.0 ! ! D69 D(15,14,16,3) -103.9369 -DE/DX = 0.0 ! ! D70 D(15,14,16,4) -98.0704 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) 0.0098 -DE/DX = 0.0 ! ! D72 D(15,14,16,21) 155.546 -DE/DX = 0.0 ! ! D73 D(3,16,21,18) -68.1333 -DE/DX = 0.0 ! ! D74 D(3,16,21,22) 56.4695 -DE/DX = 0.0 ! ! D75 D(3,16,21,23) 171.3198 -DE/DX = 0.0 ! ! D76 D(4,16,21,18) -93.4093 -DE/DX = 0.0 ! ! D77 D(4,16,21,22) 31.1935 -DE/DX = 0.0 ! ! D78 D(4,16,21,23) 146.0438 -DE/DX = 0.0 ! ! D79 D(14,16,21,18) 33.6842 -DE/DX = 0.0 ! ! D80 D(14,16,21,22) 158.2869 -DE/DX = 0.0 ! ! D81 D(14,16,21,23) -86.8628 -DE/DX = 0.0 ! ! D82 D(17,16,21,18) -169.6986 -DE/DX = 0.0 ! ! D83 D(17,16,21,22) -45.0959 -DE/DX = 0.0 ! ! D84 D(17,16,21,23) 69.7544 -DE/DX = 0.0 ! ! D85 D(10,18,19,2) 31.8518 -DE/DX = 0.0 ! ! D86 D(20,18,19,2) 148.1252 -DE/DX = 0.0 ! ! D87 D(21,18,19,2) -94.0935 -DE/DX = 0.0 ! ! D88 D(10,18,21,16) 0.0467 -DE/DX = 0.0 ! ! D89 D(10,18,21,22) -124.9251 -DE/DX = 0.0 ! ! D90 D(10,18,21,23) 119.6949 -DE/DX = 0.0 ! ! D91 D(19,18,21,16) 125.0242 -DE/DX = 0.0 ! ! D92 D(19,18,21,22) 0.0525 -DE/DX = 0.0 ! ! D93 D(19,18,21,23) -115.3275 -DE/DX = 0.0 ! ! D94 D(20,18,21,16) -119.5963 -DE/DX = 0.0 ! ! D95 D(20,18,21,22) 115.4319 -DE/DX = 0.0 ! ! D96 D(20,18,21,23) 0.052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622914 0.705740 -0.952953 2 1 0 0.296084 1.429201 -1.675213 3 6 0 0.616122 -0.693511 -0.967010 4 1 0 0.281934 -1.399396 -1.703106 5 8 0 1.743557 -1.170693 -0.264680 6 8 0 1.755158 1.157665 -0.241516 7 6 0 2.406616 -0.015423 0.315977 8 1 0 2.245038 -0.025457 1.401833 9 1 0 3.450694 -0.017274 -0.021129 10 6 0 -0.980788 1.358150 0.307534 11 1 0 -0.821330 2.431704 0.215424 12 6 0 -0.588814 0.691912 1.460821 13 1 0 -0.120507 1.226753 2.281824 14 6 0 -0.596225 -0.715959 1.446828 15 1 0 -0.133614 -1.271865 2.257015 16 6 0 -0.995056 -1.355037 0.280679 17 1 0 -0.846535 -2.428081 0.167100 18 6 0 -2.078448 0.787037 -0.558167 19 1 0 -2.019252 1.183086 -1.588780 20 1 0 -3.048199 1.153351 -0.157692 21 6 0 -2.086139 -0.755428 -0.573923 22 1 0 -2.029840 -1.130869 -1.612395 23 1 0 -3.059877 -1.120185 -0.181804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073254 0.000000 3 C 1.399338 2.260505 0.000000 4 H 2.260663 2.828771 1.073216 0.000000 5 O 2.291410 3.293058 1.411411 2.063423 0.000000 6 O 1.411508 2.063521 2.291419 3.293205 2.328502 7 C 2.304746 3.241316 2.304719 3.241350 1.453086 8 H 2.951432 3.922074 2.951454 3.922006 2.083342 9 H 3.063884 3.844458 3.063787 3.844522 2.074611 10 C 2.141571 2.359393 2.895496 3.638846 3.760922 11 H 2.535724 2.414153 3.637497 4.424395 4.448192 12 C 2.700886 3.340861 3.043950 3.891299 3.447696 13 H 3.359749 3.984053 3.845122 4.789393 3.963227 14 C 3.044089 3.891668 2.701278 3.340709 2.934387 15 H 3.845406 4.789866 3.360198 3.983905 3.145306 16 C 2.895942 3.639305 2.142484 2.359676 2.798464 17 H 3.637943 4.424740 2.536593 2.414395 2.911363 18 C 2.731268 2.701587 3.101594 3.415081 4.304250 19 H 2.759199 2.329984 3.294451 3.460888 4.631657 20 H 3.782839 3.682824 4.182480 4.471533 5.326683 21 C 3.101232 3.414737 2.731403 2.701392 3.864537 22 H 3.293190 3.459455 2.758426 2.329084 4.007049 23 H 4.182299 4.471255 3.783063 3.682393 4.804415 6 7 8 9 10 6 O 0.000000 7 C 1.453043 0.000000 8 H 2.083352 1.097857 0.000000 9 H 2.074583 1.097152 1.865073 0.000000 10 C 2.797687 3.655309 3.676658 4.651650 0.000000 11 H 2.910371 4.051936 4.104609 4.929873 1.089233 12 C 2.934124 3.283838 2.923835 4.360820 1.388377 13 H 3.144859 3.434226 2.817485 4.427717 2.157585 14 C 3.448185 3.284301 2.924311 4.361263 2.397459 15 H 3.963929 3.434973 2.818307 4.428454 3.381591 16 C 3.761654 3.656116 3.677360 4.652461 2.713358 17 H 4.448971 4.052909 4.105483 4.930882 3.791212 18 C 3.864476 4.639383 4.816044 5.613087 1.510121 19 H 4.007735 4.965162 5.346823 5.815386 2.169115 20 H 4.804090 5.598697 5.642700 6.604894 2.128982 21 C 4.304182 4.639437 4.816177 5.613107 2.542828 22 H 4.630649 4.964371 5.346221 5.814505 3.313887 23 H 5.326982 5.599182 5.643444 6.605284 3.271729 11 12 13 14 15 11 H 0.000000 12 C 2.152198 0.000000 13 H 2.492603 1.086007 0.000000 14 C 3.387449 1.407960 2.167408 0.000000 15 H 4.284562 2.167383 2.498775 1.086022 0.000000 16 C 3.791286 2.397451 3.381576 1.388305 2.157523 17 H 4.860090 3.387401 4.284505 2.152143 2.492556 18 C 2.209913 2.510851 3.477417 2.911356 3.993333 19 H 2.499843 3.404038 4.311463 3.853089 4.936857 20 H 2.594676 2.980115 3.811562 3.475770 4.495252 21 C 3.518610 2.911522 3.993499 2.510943 3.477538 22 H 4.182504 3.852758 4.936484 3.403858 4.311367 23 H 4.217202 3.476790 4.496385 2.980843 3.812331 16 17 18 19 20 16 C 0.000000 17 H 1.089211 0.000000 18 C 2.542811 3.518609 0.000000 19 H 3.314503 4.183170 1.105677 0.000000 20 H 3.271021 4.216570 1.111297 1.762847 0.000000 21 C 1.510079 2.209865 1.542564 2.189120 2.177669 22 H 2.169045 2.499914 2.189092 2.314100 2.893246 23 H 2.128975 2.594458 2.177694 2.892670 2.273693 21 22 23 21 C 0.000000 22 H 1.105690 0.000000 23 H 1.111293 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622495 0.699773 -0.955726 2 1 0 0.295428 1.414513 -1.686513 3 6 0 0.622572 -0.699565 -0.956077 4 1 0 0.295162 -1.414258 -1.686699 5 8 0 1.749119 -1.164306 -0.244046 6 8 0 1.749291 1.164196 -0.243688 7 6 0 2.403913 -0.000164 0.328211 8 1 0 2.237464 -0.000354 1.413377 9 1 0 3.449505 -0.000193 -0.004175 10 6 0 -0.990059 1.356620 0.291089 11 1 0 -0.835408 2.429989 0.189161 12 6 0 -0.600082 0.703642 1.452608 13 1 0 -0.138109 1.248790 2.270413 14 6 0 -0.600582 -0.704319 1.452403 15 1 0 -0.138950 -1.249985 2.270075 16 6 0 -0.991009 -1.356738 0.290806 17 1 0 -0.836758 -2.430100 0.188434 18 6 0 -2.080993 0.771675 -0.573879 19 1 0 -2.019052 1.157896 -1.608054 20 1 0 -3.054319 1.137130 -0.181373 21 6 0 -2.081110 -0.770889 -0.574526 22 1 0 -2.018278 -1.156203 -1.609000 23 1 0 -3.054831 -1.136563 -0.183217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533553 1.0814457 0.9943022 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.29770 0.08232 0.15946 -0.34025 -0.26032 2 1PX 0.13705 -0.09792 0.12180 0.00283 -0.00097 3 1PY -0.07178 -0.01738 0.11263 0.07173 0.05835 4 1PZ 0.09571 -0.00354 0.07640 0.05884 0.00780 5 2 H 1S 0.07465 0.05562 0.06659 -0.15770 -0.09792 6 3 C 1S 0.29776 0.08219 -0.15946 -0.34019 -0.26019 7 1PX 0.13710 -0.09795 -0.12175 0.00284 -0.00101 8 1PY 0.07171 0.01746 0.11271 -0.07180 -0.05845 9 1PZ 0.09579 -0.00359 -0.07637 0.05879 0.00777 10 4 H 1S 0.07466 0.05559 -0.06662 -0.15763 -0.09780 11 5 O 1S 0.46988 -0.14668 -0.62335 0.04739 0.07247 12 1PX -0.06624 -0.03275 0.06259 0.16031 0.15752 13 1PY 0.21024 -0.05237 -0.08795 0.04660 0.05135 14 1PZ -0.02413 -0.00929 0.02667 0.13817 0.10534 15 6 O 1S 0.46970 -0.14642 0.62350 0.04736 0.07257 16 1PX -0.06624 -0.03279 -0.06255 0.16033 0.15759 17 1PY -0.21020 0.05234 -0.08805 -0.04667 -0.05144 18 1PZ -0.02415 -0.00930 -0.02663 0.13815 0.10535 19 7 C 1S 0.32743 -0.12254 0.00014 0.32594 0.30482 20 1PX -0.15186 0.02441 -0.00002 0.02603 0.03260 21 1PY 0.00001 0.00004 0.24857 -0.00001 0.00004 22 1PZ -0.11810 0.03799 0.00001 0.03216 0.00048 23 8 H 1S 0.10656 -0.03309 0.00005 0.16317 0.12529 24 9 H 1S 0.09841 -0.04772 0.00005 0.15058 0.14904 25 10 C 1S 0.07850 0.34279 0.04735 0.07171 -0.02340 26 1PX 0.01942 -0.03429 0.01571 0.03911 -0.12765 27 1PY -0.02806 -0.10653 0.00221 -0.03784 0.01323 28 1PZ -0.00058 0.01495 -0.00397 0.14882 -0.11342 29 11 H 1S 0.02765 0.10994 0.02649 0.00889 -0.00947 30 12 C 1S 0.07834 0.31890 0.02251 0.34707 -0.26127 31 1PX 0.00692 -0.04184 0.00278 0.00622 -0.03268 32 1PY -0.01518 -0.05624 0.01638 -0.08251 0.06026 33 1PZ -0.03270 -0.10652 -0.01275 0.00630 -0.00103 34 13 H 1S 0.02535 0.09111 0.01098 0.14469 -0.11126 35 14 C 1S 0.07832 0.31891 -0.02261 0.34730 -0.26099 36 1PX 0.00693 -0.04180 -0.00275 0.00626 -0.03276 37 1PY 0.01520 0.05630 0.01635 0.08234 -0.06044 38 1PZ -0.03268 -0.10650 0.01279 0.00623 -0.00119 39 15 H 1S 0.02534 0.09112 -0.01100 0.14479 -0.11114 40 16 C 1S 0.07845 0.34275 -0.04744 0.07214 -0.02275 41 1PX 0.01941 -0.03420 -0.01566 0.03918 -0.12766 42 1PY 0.02805 0.10656 0.00217 0.03776 -0.01315 43 1PZ -0.00057 0.01496 0.00397 0.14886 -0.11348 44 17 H 1S 0.02763 0.10992 -0.02650 0.00909 -0.00916 45 18 C 1S 0.05196 0.35855 0.01628 -0.16220 0.36124 46 1PX 0.01963 0.06177 0.00806 0.01085 -0.05272 47 1PY -0.00819 -0.05604 0.01027 0.02736 -0.06896 48 1PZ 0.00952 0.05332 0.00311 0.05524 -0.03088 49 19 H 1S 0.02105 0.13599 0.00913 -0.09979 0.16255 50 20 H 1S 0.01688 0.13863 0.00625 -0.06359 0.16927 51 21 C 1S 0.05196 0.35853 -0.01645 -0.16207 0.36160 52 1PX 0.01963 0.06175 -0.00807 0.01089 -0.05261 53 1PY 0.00818 0.05599 0.01024 -0.02749 0.06879 54 1PZ 0.00953 0.05338 -0.00313 0.05527 -0.03075 55 22 H 1S 0.02106 0.13601 -0.00920 -0.09975 0.16269 56 23 H 1S 0.01688 0.13860 -0.00631 -0.06355 0.16946 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.08293 0.24795 -0.34471 -0.06153 -0.04231 2 1PX -0.05078 -0.12911 -0.02470 -0.01347 -0.06127 3 1PY 0.05961 -0.21360 -0.23465 -0.04149 0.08066 4 1PZ 0.00339 -0.09965 0.04234 -0.01755 0.03667 5 2 H 1S 0.07470 0.10070 -0.25989 -0.02597 0.01389 6 3 C 1S -0.08354 0.24789 0.34481 0.06166 -0.04196 7 1PX 0.05071 -0.12912 0.02466 0.01351 -0.06116 8 1PY 0.05945 0.21368 -0.23460 -0.04138 -0.08091 9 1PZ -0.00325 -0.09955 -0.04245 0.01742 0.03657 10 4 H 1S -0.07498 0.10064 0.25995 0.02602 0.01418 11 5 O 1S 0.09231 -0.36997 -0.11804 -0.03479 0.03683 12 1PX 0.05388 0.09859 -0.30256 -0.08115 0.01418 13 1PY 0.02201 0.16918 -0.06436 -0.01484 -0.03693 14 1PZ 0.02406 0.08005 -0.23243 -0.04218 0.03658 15 6 O 1S -0.09226 -0.37011 0.11787 0.03470 0.03692 16 1PX -0.05353 0.09851 0.30256 0.08119 0.01455 17 1PY 0.02193 -0.16918 -0.06450 -0.01494 0.03684 18 1PZ -0.02375 0.07993 0.23236 0.04210 0.03691 19 7 C 1S 0.00036 0.44579 0.00006 0.00003 0.03932 20 1PX 0.00004 0.09703 0.00005 0.00003 0.02293 21 1PY -0.06681 -0.00009 0.28200 0.06816 0.00017 22 1PZ 0.00003 0.08247 0.00006 -0.00002 0.01776 23 8 H 1S 0.00018 0.23522 0.00004 -0.00001 0.01923 24 9 H 1S 0.00017 0.23734 0.00004 0.00003 0.02863 25 10 C 1S 0.45040 -0.01735 0.08656 -0.05594 0.36697 26 1PX -0.02353 0.03111 -0.02991 -0.18354 0.01676 27 1PY 0.01794 -0.00426 -0.00692 0.00342 0.13521 28 1PZ 0.01944 -0.02973 0.10396 -0.23219 -0.02722 29 11 H 1S 0.21565 -0.00748 0.02292 -0.02660 0.25166 30 12 C 1S 0.22641 -0.04022 0.13060 -0.27368 -0.19911 31 1PX -0.03157 0.01986 -0.01659 -0.02380 -0.07293 32 1PY 0.16128 0.00339 0.08804 -0.18284 0.22228 33 1PZ -0.09483 -0.00557 -0.01019 0.01484 -0.21601 34 13 H 1S 0.10201 -0.01395 0.07701 -0.17635 -0.13887 35 14 C 1S -0.22653 -0.04021 -0.13034 0.27369 -0.19908 36 1PX 0.03164 0.01984 0.01670 0.02365 -0.07306 37 1PY 0.16122 -0.00341 0.08827 -0.18279 -0.22220 38 1PZ 0.09488 -0.00558 0.01041 -0.01481 -0.21607 39 15 H 1S -0.10206 -0.01395 -0.07686 0.17636 -0.13885 40 16 C 1S -0.45038 -0.01731 -0.08696 0.05574 0.36692 41 1PX 0.02336 0.03105 0.02984 0.18345 0.01683 42 1PY 0.01793 0.00422 -0.00673 0.00331 -0.13521 43 1PZ -0.01945 -0.02971 -0.10387 0.23229 -0.02725 44 17 H 1S -0.21565 -0.00745 -0.02321 0.02646 0.25166 45 18 C 1S 0.24956 -0.05805 0.01008 0.35339 -0.14463 46 1PX 0.06397 0.03201 -0.00625 -0.02920 0.16667 47 1PY 0.14709 0.00948 0.00647 0.19061 0.15112 48 1PZ 0.05250 -0.01772 0.03327 -0.03591 0.11407 49 19 H 1S 0.11801 -0.01050 -0.01804 0.21524 -0.09223 50 20 H 1S 0.11733 -0.04289 0.01546 0.19983 -0.09831 51 21 C 1S -0.24922 -0.05793 -0.00995 -0.35328 -0.14479 52 1PX -0.06396 0.03202 0.00613 0.02911 0.16660 53 1PY 0.14721 -0.00954 0.00661 0.19068 -0.15116 54 1PZ -0.05244 -0.01772 -0.03335 0.03603 0.11402 55 22 H 1S -0.11787 -0.01041 0.01814 -0.21516 -0.09228 56 23 H 1S -0.11717 -0.04282 -0.01537 -0.19978 -0.09844 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.06105 -0.01204 0.03061 0.04203 0.04339 2 1PX -0.09788 -0.01028 -0.16213 -0.12394 0.17867 3 1PY 0.25567 0.00593 0.10668 0.03063 0.14741 4 1PZ -0.21775 0.18952 0.04908 -0.05829 0.02749 5 2 H 1S 0.25943 -0.07179 0.07374 0.09656 0.02708 6 3 C 1S 0.06104 -0.01203 0.03054 -0.04226 0.04316 7 1PX -0.09789 -0.01026 -0.16206 0.12394 0.17903 8 1PY -0.25559 -0.00602 -0.10670 0.03097 -0.14726 9 1PZ -0.21784 0.18948 0.04904 0.05847 0.02775 10 4 H 1S 0.25943 -0.07172 0.07373 -0.09692 0.02660 11 5 O 1S 0.14880 -0.06998 0.10821 0.02479 -0.07299 12 1PX 0.08780 -0.24900 -0.10159 -0.14120 -0.24245 13 1PY -0.26458 0.04488 -0.20143 -0.04012 -0.08581 14 1PZ -0.05535 0.19878 0.18910 -0.12630 -0.14540 15 6 O 1S 0.14879 -0.06999 0.10818 -0.02498 -0.07306 16 1PX 0.08780 -0.24894 -0.10145 0.14169 -0.24204 17 1PY 0.26455 -0.04493 0.20130 -0.04080 0.08575 18 1PZ -0.05526 0.19885 0.18922 0.12611 -0.14496 19 7 C 1S 0.09629 0.00948 0.03685 -0.00012 0.12410 20 1PX 0.26675 -0.28874 -0.05813 -0.00004 0.19088 21 1PY -0.00003 0.00000 0.00002 0.16701 0.00021 22 1PZ 0.09174 0.34007 0.35273 -0.00060 0.27745 23 8 H 1S 0.09473 0.25505 0.25133 -0.00049 0.23565 24 9 H 1S 0.19928 -0.24039 -0.08238 0.00002 0.13924 25 10 C 1S -0.01953 0.00394 -0.05514 0.21933 -0.01715 26 1PX 0.04723 0.08969 0.03966 0.04703 -0.05500 27 1PY 0.14477 0.18799 -0.24644 0.16956 -0.00401 28 1PZ -0.05192 -0.04198 -0.07129 -0.13974 0.12700 29 11 H 1S 0.09556 0.13326 -0.17525 0.23902 -0.02326 30 12 C 1S 0.05631 -0.00358 -0.03839 -0.21855 -0.01566 31 1PX 0.08938 0.15549 -0.01933 -0.04433 -0.08015 32 1PY 0.03103 0.11669 -0.17279 -0.12274 0.05491 33 1PZ 0.16899 0.13708 -0.17118 -0.14082 -0.04041 34 13 H 1S 0.14201 0.14861 -0.16110 -0.23324 -0.03055 35 14 C 1S 0.05645 -0.00345 -0.03797 0.21862 -0.01534 36 1PX 0.08939 0.15541 -0.01917 0.04435 -0.08021 37 1PY -0.03122 -0.11692 0.17261 -0.12287 -0.05501 38 1PZ 0.16903 0.13709 -0.17095 0.14096 -0.04025 39 15 H 1S 0.14214 0.14871 -0.16072 0.23340 -0.03026 40 16 C 1S -0.01968 0.00389 -0.05548 -0.21921 -0.01738 41 1PX 0.04718 0.08957 0.03974 -0.04687 -0.05535 42 1PY -0.14467 -0.18801 0.24671 0.16935 0.00439 43 1PZ -0.05182 -0.04191 -0.07091 0.13968 0.12720 44 17 H 1S 0.09541 0.13322 -0.17561 -0.23885 -0.02372 45 18 C 1S -0.00594 0.01753 -0.00532 -0.17283 0.00347 46 1PX -0.00577 -0.06963 0.17215 0.17849 -0.25735 47 1PY 0.06734 0.07309 -0.13847 -0.06656 -0.01853 48 1PZ -0.14636 -0.15187 -0.00248 0.06905 0.26323 49 19 H 1S 0.11121 0.11459 -0.02573 -0.13277 -0.18416 50 20 H 1S -0.01663 0.03084 -0.13477 -0.18371 0.21537 51 21 C 1S -0.00585 0.01754 -0.00508 0.17286 0.00377 52 1PX -0.00584 -0.06966 0.17199 -0.17816 -0.25773 53 1PY -0.06725 -0.07295 0.13835 -0.06649 0.01824 54 1PZ -0.14646 -0.15189 -0.00248 -0.06975 0.26321 55 22 H 1S 0.11129 0.11451 -0.02542 0.13307 -0.18414 56 23 H 1S -0.01649 0.03096 -0.13460 0.18346 0.21566 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.18093 -0.06136 0.02394 -0.06259 0.04887 2 1PX -0.19509 0.18865 -0.07550 0.00136 -0.04469 3 1PY 0.11143 0.14501 -0.07099 -0.01332 -0.28143 4 1PZ -0.22532 0.20794 0.01172 0.01353 0.16305 5 2 H 1S 0.30394 -0.09519 -0.01367 -0.03315 -0.18979 6 3 C 1S -0.18091 -0.06147 0.02389 0.06237 0.04917 7 1PX 0.19480 0.18874 -0.07547 -0.00119 -0.04463 8 1PY 0.11156 -0.14502 0.07098 -0.01454 0.28131 9 1PZ 0.22519 0.20793 0.01167 -0.01431 0.16313 10 4 H 1S -0.30389 -0.09528 -0.01366 0.03399 -0.18963 11 5 O 1S 0.07577 -0.13712 0.04712 -0.04439 0.09135 12 1PX -0.26886 -0.22098 0.06211 0.01520 -0.01149 13 1PY -0.11731 0.07387 -0.07431 0.12707 -0.21901 14 1PZ -0.16597 -0.25087 0.05346 -0.01562 0.01360 15 6 O 1S -0.07558 -0.13710 0.04703 0.04397 0.09166 16 1PX 0.26916 -0.22100 0.06208 -0.01505 -0.01137 17 1PY -0.11724 -0.07375 0.07415 0.12601 0.21985 18 1PZ 0.16624 -0.25078 0.05360 0.01563 0.01360 19 7 C 1S -0.00008 0.09145 -0.02494 0.00010 -0.05314 20 1PX -0.00010 0.28159 0.06763 -0.00073 0.29754 21 1PY 0.32444 0.00001 0.00007 -0.07700 -0.00026 22 1PZ 0.00006 -0.06249 -0.04604 -0.00018 0.05261 23 8 H 1S -0.00002 -0.02238 -0.05662 0.00001 -0.01619 24 9 H 1S -0.00013 0.25978 0.04672 -0.00045 0.18395 25 10 C 1S -0.12093 0.01402 -0.01832 -0.07813 0.01469 26 1PX 0.05739 0.08514 0.27324 0.11099 -0.04590 27 1PY -0.06460 -0.03491 -0.03109 0.41151 -0.01481 28 1PZ -0.00124 -0.04451 0.29772 -0.09875 -0.10352 29 11 H 1S -0.09696 -0.00488 -0.02651 0.28399 -0.00515 30 12 C 1S 0.09958 0.00562 0.00219 -0.02640 -0.04429 31 1PX 0.06437 0.04411 0.01817 0.14572 0.11411 32 1PY 0.05479 -0.05098 0.29073 0.02161 0.18233 33 1PZ 0.09887 -0.07280 -0.24674 0.25065 0.18460 34 13 H 1S 0.14112 -0.04140 -0.02443 0.18031 0.18518 35 14 C 1S -0.09956 0.00543 0.00210 0.02653 -0.04418 36 1PX -0.06421 0.04404 0.01785 -0.14613 0.11353 37 1PY 0.05502 0.05108 -0.29062 0.02210 -0.18240 38 1PZ -0.09870 -0.07301 -0.24694 -0.25101 0.18378 39 15 H 1S -0.14105 -0.04168 -0.02461 -0.18071 0.18465 40 16 C 1S 0.12093 0.01424 -0.01828 0.07814 0.01491 41 1PX -0.05744 0.08521 0.27311 -0.11078 -0.04628 42 1PY -0.06455 0.03474 0.03083 0.41156 0.01619 43 1PZ 0.00092 -0.04451 0.29788 0.09914 -0.10320 44 17 H 1S 0.09696 -0.00465 -0.02649 -0.28400 -0.00608 45 18 C 1S 0.03414 0.01715 -0.01053 -0.03496 0.05846 46 1PX -0.03122 0.17927 -0.21820 -0.07761 0.14374 47 1PY 0.00622 -0.04678 -0.24535 0.01411 -0.19079 48 1PZ -0.10706 -0.24163 -0.20756 -0.22368 0.14734 49 19 H 1S 0.09830 0.15933 0.06648 0.13848 -0.12651 50 20 H 1S 0.01159 -0.17564 0.02263 -0.02211 -0.07005 51 21 C 1S -0.03414 0.01702 -0.01054 0.03484 0.05857 52 1PX 0.03140 0.17952 -0.21809 0.07736 0.14401 53 1PY 0.00615 0.04700 0.24556 0.01378 0.19068 54 1PZ 0.10704 -0.24137 -0.20736 0.22336 0.14825 55 22 H 1S -0.09828 0.15920 0.06636 -0.13819 -0.12688 56 23 H 1S -0.01177 -0.17572 0.02274 0.02200 -0.07009 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.04713 -0.07296 -0.02457 -0.01949 0.03875 2 1PX -0.05785 -0.09339 -0.13189 0.21955 -0.11228 3 1PY -0.25286 0.03070 0.00933 -0.20293 0.05460 4 1PZ 0.13477 -0.18910 0.12936 -0.19459 0.02383 5 2 H 1S -0.15005 0.09348 -0.03545 -0.07445 0.06208 6 3 C 1S 0.04730 0.07284 0.02476 -0.01929 -0.03875 7 1PX -0.05777 0.09360 0.13007 0.22059 0.11227 8 1PY 0.25281 0.03035 0.00765 0.20308 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13 H 1S -0.09739 0.01109 -0.07499 -0.03038 0.02027 35 14 C 1S 0.05772 -0.02092 0.11085 -0.09926 -0.01116 36 1PX 0.01517 -0.01317 0.01755 0.05069 -0.01333 37 1PY 0.09000 0.00965 0.54189 0.06126 0.00710 38 1PZ -0.09900 0.00514 0.14887 0.15260 -0.01465 39 15 H 1S 0.09751 0.01093 0.07513 -0.03012 0.02025 40 16 C 1S 0.19496 0.00221 0.02254 0.12238 -0.00887 41 1PX -0.27209 0.01099 0.08001 0.05302 0.00595 42 1PY 0.12831 0.01246 0.18331 0.13460 0.00357 43 1PZ -0.23934 0.00683 0.21839 0.07465 -0.00235 44 17 H 1S -0.02405 0.00774 0.19549 0.03538 0.00919 45 18 C 1S 0.26439 -0.00538 0.05450 -0.06019 -0.00126 46 1PX 0.36344 -0.01972 -0.01159 -0.24632 -0.00218 47 1PY -0.11476 -0.00233 -0.13136 -0.03128 0.00035 48 1PZ 0.23715 0.03918 -0.08929 0.30915 0.01227 49 19 H 1S 0.03498 0.04563 -0.08748 0.38963 0.01291 50 20 H 1S 0.08207 -0.03100 0.03139 -0.30997 -0.00605 51 21 C 1S -0.26437 -0.00531 -0.05436 -0.06067 -0.00127 52 1PX -0.36308 -0.01983 0.01205 -0.24699 -0.00219 53 1PY -0.11452 0.00257 -0.13152 0.03061 -0.00036 54 1PZ -0.23802 0.03894 0.08881 0.30889 0.01227 55 22 H 1S -0.03554 0.04544 0.08688 0.38982 0.01292 56 23 H 1S -0.08169 -0.03094 -0.03082 -0.31005 -0.00605 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 1 1 C 1S 0.06864 -0.28812 0.10527 0.02789 0.08301 2 1PX 0.00143 0.06332 -0.11899 -0.01803 -0.01301 3 1PY 0.06516 -0.26528 0.33896 0.07798 0.08426 4 1PZ -0.05053 0.17460 -0.28421 -0.09604 -0.04715 5 2 H 1S -0.11088 0.48090 -0.46494 -0.13003 -0.14744 6 3 C 1S 0.06859 -0.28700 -0.10778 -0.02820 0.08275 7 1PX 0.00134 0.06238 0.11961 0.01810 -0.01268 8 1PY -0.06528 0.26243 0.34119 0.07822 -0.08378 9 1PZ -0.05048 0.17186 0.28575 0.09620 -0.04686 10 4 H 1S -0.11091 0.47660 0.46909 0.13051 -0.14667 11 5 O 1S -0.00106 -0.00309 -0.02489 -0.00694 -0.00073 12 1PX 0.01360 -0.06049 0.00359 0.00704 0.02362 13 1PY 0.00962 -0.04910 -0.05669 -0.01278 0.01495 14 1PZ 0.02198 -0.05373 -0.02806 -0.00868 0.01385 15 6 O 1S -0.00106 -0.00333 0.02485 0.00693 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-0.05446 -0.01985 0.25218 -0.15210 36 1PX 0.15557 0.01394 -0.01501 -0.00737 -0.04140 37 1PY 0.09689 0.02479 -0.07274 0.08715 0.08162 38 1PZ 0.34753 0.05025 -0.00736 -0.10982 -0.09563 39 15 H 1S -0.18090 0.01243 -0.00943 -0.08125 0.23867 40 16 C 1S 0.31176 0.02413 -0.00976 -0.18458 -0.16582 41 1PX 0.00169 -0.01483 0.00124 -0.07859 -0.06408 42 1PY 0.18278 0.11984 0.00061 -0.00061 0.27486 43 1PZ 0.23135 0.02696 -0.04104 -0.06900 0.05631 44 17 H 1S -0.04444 0.08731 -0.00941 0.14799 0.38015 45 18 C 1S -0.06473 -0.10294 0.05608 -0.07727 -0.17598 46 1PX 0.03206 0.05410 0.05801 -0.19803 0.10612 47 1PY -0.03038 -0.04887 0.01389 -0.02298 -0.07115 48 1PZ -0.19368 -0.05580 -0.12639 0.30439 0.01596 49 19 H 1S -0.11456 0.00162 -0.14006 0.35369 0.13583 50 20 H 1S 0.15582 0.14827 0.05194 -0.21447 0.20014 51 21 C 1S -0.06469 -0.10264 -0.05704 0.07703 -0.17767 52 1PX 0.03245 0.05451 -0.05755 0.19842 0.10792 53 1PY 0.03040 0.04884 0.01426 -0.02263 0.07135 54 1PZ -0.19372 -0.05640 0.12579 -0.30428 0.01410 55 22 H 1S -0.11475 0.00089 0.14001 -0.35358 0.13524 56 23 H 1S 0.15595 0.14857 -0.05050 0.21476 0.20349 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.02045 -0.01836 -0.02269 0.00308 -0.01988 2 1PX 0.02966 -0.00660 0.00788 -0.01242 -0.00023 3 1PY -0.04257 -0.01622 -0.03872 0.02335 -0.01858 4 1PZ 0.03050 0.00896 0.02842 -0.00086 0.00405 5 2 H 1S 0.06968 0.03479 0.07019 -0.02593 0.03600 6 3 C 1S 0.02138 -0.01838 0.02277 -0.00304 -0.01988 7 1PX -0.02982 -0.00655 -0.00789 0.01243 -0.00021 8 1PY -0.04351 0.01636 -0.03879 0.02330 0.01869 9 1PZ -0.03105 0.00902 -0.02847 0.00087 0.00412 10 4 H 1S -0.07135 0.03494 -0.07033 0.02586 0.03612 11 5 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 12 1PX 0.00121 -0.00411 0.00380 -0.00608 -0.00542 13 1PY 0.00852 0.00188 0.00331 -0.00526 -0.00100 14 1PZ 0.00076 -0.00573 0.00626 0.00135 -0.00657 15 6 O 1S -0.00405 0.00142 -0.00121 0.00009 0.00158 16 1PX -0.00094 -0.00410 -0.00378 0.00610 -0.00542 17 1PY 0.00835 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37 1PY -0.04520 -0.04482 0.02856 0.18293 0.25127 38 1PZ -0.12454 0.06980 -0.07197 0.17034 -0.10092 39 15 H 1S -0.16251 -0.10103 -0.09612 -0.25931 0.41167 40 16 C 1S -0.28416 -0.16805 -0.06243 0.20128 0.11951 41 1PX -0.03069 0.03768 -0.07970 0.03088 0.11807 42 1PY 0.01674 0.23343 -0.07726 -0.28179 -0.07808 43 1PZ -0.17152 0.07495 -0.13981 -0.02079 0.18137 44 17 H 1S 0.22115 0.32303 -0.02749 -0.35928 -0.14133 45 18 C 1S -0.14492 0.29007 0.35736 -0.11051 0.16017 46 1PX 0.17326 -0.11044 -0.17349 0.06859 -0.01493 47 1PY -0.01916 0.18701 0.07779 0.07506 0.09235 48 1PZ -0.20601 -0.07609 -0.12887 0.01675 -0.03455 49 19 H 1S -0.08114 -0.27169 -0.32670 0.05136 -0.13115 50 20 H 1S 0.31160 -0.27277 -0.32961 0.08936 -0.10957 51 21 C 1S 0.14301 0.29010 -0.35731 0.10996 0.16091 52 1PX -0.17213 -0.11039 0.17342 -0.06847 -0.01491 53 1PY -0.01857 -0.18687 0.07763 0.07542 -0.09202 54 1PZ 0.20600 -0.07634 0.12902 -0.01663 -0.03429 55 22 H 1S 0.08258 -0.27168 0.32661 -0.05090 -0.13126 56 23 H 1S -0.30932 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0.04378 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12965 2 1PX -0.11541 0.88918 3 1PY 0.02266 -0.09274 0.97598 4 1PZ -0.07089 -0.10939 -0.04778 0.99903 5 2 H 1S 0.61445 -0.24208 0.50186 -0.49914 0.82534 6 3 C 1S 0.32547 -0.06839 -0.49085 0.05539 -0.04439 7 1PX -0.06856 0.40121 -0.02107 -0.26840 0.00530 8 1PY 0.49075 0.02123 -0.61325 -0.08065 -0.02985 9 1PZ 0.05576 -0.26844 0.08025 0.43129 -0.04030 10 4 H 1S -0.04440 0.00523 0.02990 -0.04021 0.01516 11 5 O 1S 0.01849 -0.03476 -0.03308 -0.01746 0.02159 12 1PX 0.00776 -0.10088 -0.02474 0.05855 -0.05723 13 1PY -0.06709 -0.02390 0.04237 -0.00789 0.04116 14 1PZ -0.02775 0.06384 -0.05318 -0.12614 -0.00637 15 6 O 1S 0.08769 0.24102 0.09825 0.15509 -0.00811 16 1PX -0.34557 -0.38863 -0.24669 -0.43706 0.00770 17 1PY -0.16198 -0.28728 0.02772 -0.17269 0.03742 18 1PZ -0.18272 -0.40624 -0.12234 -0.03830 0.02356 19 7 C 1S 0.02047 0.02565 0.05031 0.03118 0.04625 20 1PX 0.00005 0.01306 -0.02223 0.00048 -0.04688 21 1PY 0.04267 -0.05692 -0.01922 -0.04433 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0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856681 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174368 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856696 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.096772 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867936 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264588 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857815 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264520 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870738 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857830 Mulliken charges: 1 1 C 0.006165 2 H 0.174661 3 C 0.006120 4 H 0.174682 5 O -0.425835 6 O -0.425927 7 C 0.213446 8 H 0.126328 9 H 0.128097 10 C -0.096551 11 H 0.132059 12 C -0.174569 13 H 0.143319 14 C -0.174368 15 H 0.143304 16 C -0.096772 17 H 0.132064 18 C -0.264588 19 H 0.129268 20 H 0.142185 21 C -0.264520 22 H 0.129262 23 H 0.142170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180826 3 C 0.180802 5 O -0.425835 6 O -0.425927 7 C 0.467872 10 C 0.035508 12 C -0.031251 14 C -0.031064 16 C 0.035292 18 C 0.006864 21 C 0.006913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821423309655D+02 E-N=-6.880772479989D+02 KE=-3.752892958935D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165561 -1.023688 2 O -1.086769 -1.118408 3 O -1.057414 -0.868342 4 O -0.964275 -0.969571 5 O -0.953676 -0.967518 6 O -0.944924 -0.984036 7 O -0.867810 -0.803183 8 O -0.801066 -0.735986 9 O -0.787714 -0.817668 10 O -0.765503 -0.794924 11 O -0.658266 -0.633350 12 O -0.634241 -0.606766 13 O -0.621551 -0.602758 14 O -0.602483 -0.640963 15 O -0.583668 -0.555586 16 O -0.567802 -0.543461 17 O -0.552641 -0.507343 18 O -0.528803 -0.499505 19 O -0.502938 -0.527593 20 O -0.499280 -0.493969 21 O -0.493850 -0.487826 22 O -0.486209 -0.342744 23 O -0.463792 -0.415793 24 O -0.461724 -0.470807 25 O -0.443937 -0.403962 26 O -0.429388 -0.448085 27 O -0.423916 -0.445386 28 O -0.388790 -0.382059 29 O -0.308446 -0.370853 30 O -0.298958 -0.302329 31 V 0.016328 -0.300406 32 V 0.017879 -0.285200 33 V 0.061143 -0.190744 34 V 0.083464 -0.151132 35 V 0.089342 -0.257396 36 V 0.113457 -0.133736 37 V 0.143966 -0.214546 38 V 0.148816 -0.227470 39 V 0.162429 -0.159812 40 V 0.168108 -0.154145 41 V 0.173745 -0.219011 42 V 0.184888 -0.270750 43 V 0.185581 -0.196648 44 V 0.188630 -0.267241 45 V 0.192294 -0.245692 46 V 0.199764 -0.226006 47 V 0.207498 -0.259818 48 V 0.208363 -0.240232 49 V 0.212162 -0.257048 50 V 0.217985 -0.270275 51 V 0.219140 -0.261651 52 V 0.227083 -0.263245 53 V 0.230033 -0.261826 54 V 0.236029 -0.243495 55 V 0.239532 -0.246724 56 V 0.241072 -0.215537 Total kinetic energy from orbitals=-3.752892958935D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C9H12O2|CN1314|08-Feb-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0.6229143694,0.7057399 202,-0.9529530018|H,0.2960841869,1.4292014943,-1.6752134667|C,0.616121 6438,-0.6935109907,-0.9670099561|H,0.2819341039,-1.399396281,-1.703105 6498|O,1.7435569842,-1.1706931447,-0.2646800716|O,1.7551583836,1.15766 51014,-0.2415156425|C,2.4066164062,-0.0154234343,0.3159773414|H,2.2450 380263,-0.0254566085,1.4018330198|H,3.4506944684,-0.0172744513,-0.0211 291319|C,-0.980788097,1.358150184,0.3075335321|H,-0.8213302043,2.43170 3738,0.2154236828|C,-0.5888138357,0.6919120009,1.4608212476|H,-0.12050 74842,1.2267531993,2.2818240568|C,-0.5962252039,-0.7159591512,1.446828 4961|H,-0.1336135377,-1.2718645214,2.2570151336|C,-0.9950556701,-1.355 0373018,0.2806791542|H,-0.846534706,-2.4280807235,0.1671002753|C,-2.07 84482686,0.7870373387,-0.5581670671|H,-2.0192519497,1.1830863021,-1.58 87800165|H,-3.0481988013,1.1533506799,-0.1576920328|C,-2.0861387895,-0 .7554275068,-0.573922989|H,-2.0298395784,-1.1308689007,-1.6123948037|H ,-3.0598774461,-1.1201849432,-0.1818041102||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0061538|RMSD=3.362e-009|RMSF=6.655e-006|Dipole=-0.45518 42,0.0053856,-0.3206754|PG=C01 [X(C9H12O2)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 23:51:06 2017. 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6229143694,0.7057399202,-0.9529530018 H,0,0.2960841869,1.4292014943,-1.6752134667 C,0,0.6161216438,-0.6935109907,-0.9670099561 H,0,0.2819341039,-1.399396281,-1.7031056498 O,0,1.7435569842,-1.1706931447,-0.2646800716 O,0,1.7551583836,1.1576651014,-0.2415156425 C,0,2.4066164062,-0.0154234343,0.3159773414 H,0,2.2450380263,-0.0254566085,1.4018330198 H,0,3.4506944684,-0.0172744513,-0.0211291319 C,0,-0.980788097,1.358150184,0.3075335321 H,0,-0.8213302043,2.431703738,0.2154236828 C,0,-0.5888138357,0.6919120009,1.4608212476 H,0,-0.1205074842,1.2267531993,2.2818240568 C,0,-0.5962252039,-0.7159591512,1.4468284961 H,0,-0.1336135377,-1.2718645214,2.2570151336 C,0,-0.9950556701,-1.3550373018,0.2806791542 H,0,-0.846534706,-2.4280807235,0.1671002753 C,0,-2.0784482686,0.7870373387,-0.5581670671 H,0,-2.0192519497,1.1830863021,-1.5887800165 H,0,-3.0481988013,1.1533506799,-0.1576920328 C,0,-2.0861387895,-0.7554275068,-0.573922989 H,0,-2.0298395784,-1.1308689007,-1.6123948037 H,0,-3.0598774461,-1.1201849432,-0.1818041102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4115 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1416 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.3594 calculate D2E/DX2 analytically ! ! R6 R(2,19) 2.33 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1425 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3597 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4531 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.453 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.3884 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.408 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.3883 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5101 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.7439 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.5703 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.2147 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 107.8725 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 101.9167 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 101.9139 calculate D2E/DX2 analytically ! ! A7 A(10,2,19) 55.1004 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 131.766 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 109.2197 calculate D2E/DX2 analytically ! ! A10 A(1,3,16) 107.8513 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 111.5717 calculate D2E/DX2 analytically ! ! A12 A(5,3,16) 101.9193 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.1306 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.1296 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.4971 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.712 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.0662 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7156 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.067 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3554 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 98.0974 calculate D2E/DX2 analytically ! ! A22 A(1,10,12) 97.5455 calculate D2E/DX2 analytically ! ! A23 A(1,10,18) 95.2606 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 79.6319 calculate D2E/DX2 analytically ! ! A25 A(2,10,12) 124.0369 calculate D2E/DX2 analytically ! ! A26 A(2,10,18) 85.5844 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.1241 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 115.5106 calculate D2E/DX2 analytically ! ! A29 A(12,10,18) 119.9953 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 120.89 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.0406 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 120.148 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 120.1446 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 118.0447 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 120.8891 calculate D2E/DX2 analytically ! ! A36 A(3,16,14) 97.5272 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 98.1008 calculate D2E/DX2 analytically ! ! A38 A(3,16,21) 95.2314 calculate D2E/DX2 analytically ! ! A39 A(4,16,14) 124.0115 calculate D2E/DX2 analytically ! ! A40 A(4,16,17) 79.6316 calculate D2E/DX2 analytically ! ! A41 A(4,16,21) 85.5666 calculate D2E/DX2 analytically ! ! A42 A(14,16,17) 120.1268 calculate D2E/DX2 analytically ! ! A43 A(14,16,21) 120.0104 calculate D2E/DX2 analytically ! ! A44 A(17,16,21) 115.5111 calculate D2E/DX2 analytically ! ! A45 A(10,18,19) 111.0981 calculate D2E/DX2 analytically ! ! A46 A(10,18,20) 107.6403 calculate D2E/DX2 analytically ! ! A47 A(10,18,21) 112.808 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 105.3402 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 110.4212 calculate D2E/DX2 analytically ! ! A50 A(20,18,21) 109.2042 calculate D2E/DX2 analytically ! ! A51 A(2,19,18) 97.2163 calculate D2E/DX2 analytically ! ! A52 A(16,21,18) 112.8092 calculate D2E/DX2 analytically ! ! A53 A(16,21,22) 111.0947 calculate D2E/DX2 analytically ! ! A54 A(16,21,23) 107.6427 calculate D2E/DX2 analytically ! ! A55 A(18,21,22) 110.4183 calculate D2E/DX2 analytically ! ! A56 A(18,21,23) 109.2063 calculate D2E/DX2 analytically ! ! A57 A(22,21,23) 105.341 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 70.1812 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) -144.0195 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -0.0428 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) 146.403 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) -103.5945 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -146.4307 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 0.0151 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) 110.0176 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) 103.5618 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,5) -109.9925 calculate D2E/DX2 analytically ! ! D11 D(10,1,3,16) 0.01 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,7) -159.1745 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) -5.5426 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,7) 108.3934 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,11) 179.2682 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,12) 57.249 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,18) -63.991 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,11) 64.3411 calculate D2E/DX2 analytically ! ! D19 D(6,1,10,12) -57.678 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,18) -178.9181 calculate D2E/DX2 analytically ! ! D21 D(19,2,10,11) -100.6973 calculate D2E/DX2 analytically ! ! D22 D(19,2,10,12) 139.8235 calculate D2E/DX2 analytically ! ! D23 D(19,2,10,18) 16.2557 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,18) 25.1953 calculate D2E/DX2 analytically ! ! D25 D(10,2,19,18) -22.5957 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 5.5186 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,7) 159.2031 calculate D2E/DX2 analytically ! ! D28 D(16,3,5,7) -108.3966 calculate D2E/DX2 analytically ! ! D29 D(1,3,16,14) -57.2646 calculate D2E/DX2 analytically ! ! D30 D(1,3,16,17) -179.2827 calculate D2E/DX2 analytically ! ! D31 D(1,3,16,21) 63.9813 calculate D2E/DX2 analytically ! ! D32 D(5,3,16,14) 57.6611 calculate D2E/DX2 analytically ! ! D33 D(5,3,16,17) -64.357 calculate D2E/DX2 analytically ! ! D34 D(5,3,16,21) 178.907 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,6) -8.7441 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,8) 108.2331 calculate D2E/DX2 analytically ! ! D37 D(3,5,7,9) -124.6454 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,5) 8.7529 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,8) -108.2219 calculate D2E/DX2 analytically ! ! D40 D(1,6,7,9) 124.6537 calculate D2E/DX2 analytically ! ! D41 D(1,10,12,13) 103.9201 calculate D2E/DX2 analytically ! ! D42 D(1,10,12,14) -65.1098 calculate D2E/DX2 analytically ! ! D43 D(2,10,12,13) 98.0626 calculate D2E/DX2 analytically ! ! D44 D(2,10,12,14) -70.9673 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,13) -0.0333 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,14) -169.0632 calculate D2E/DX2 analytically ! ! D47 D(18,10,12,13) -155.5207 calculate D2E/DX2 analytically ! ! D48 D(18,10,12,14) 35.4494 calculate D2E/DX2 analytically ! ! D49 D(1,10,18,19) -56.5128 calculate D2E/DX2 analytically ! ! D50 D(1,10,18,20) -171.3625 calculate D2E/DX2 analytically ! ! D51 D(1,10,18,21) 68.0955 calculate D2E/DX2 analytically ! ! D52 D(2,10,18,19) -31.2355 calculate D2E/DX2 analytically ! ! D53 D(2,10,18,20) -146.0853 calculate D2E/DX2 analytically ! ! D54 D(2,10,18,21) 93.3728 calculate D2E/DX2 analytically ! ! D55 D(11,10,18,19) 45.0634 calculate D2E/DX2 analytically ! ! D56 D(11,10,18,20) -69.7864 calculate D2E/DX2 analytically ! ! D57 D(11,10,18,21) 169.6717 calculate D2E/DX2 analytically ! ! D58 D(12,10,18,19) -158.3663 calculate D2E/DX2 analytically ! ! D59 D(12,10,18,20) 86.784 calculate D2E/DX2 analytically ! ! D60 D(12,10,18,21) -33.758 calculate D2E/DX2 analytically ! ! D61 D(10,12,14,15) 169.1126 calculate D2E/DX2 analytically ! ! D62 D(10,12,14,16) -0.001 calculate D2E/DX2 analytically ! ! D63 D(13,12,14,15) -0.0018 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,16) -169.1154 calculate D2E/DX2 analytically ! ! D65 D(12,14,16,3) 65.092 calculate D2E/DX2 analytically ! ! D66 D(12,14,16,4) 70.9584 calculate D2E/DX2 analytically ! ! D67 D(12,14,16,17) 169.0386 calculate D2E/DX2 analytically ! ! D68 D(12,14,16,21) -35.4252 calculate D2E/DX2 analytically ! ! D69 D(15,14,16,3) -103.9369 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,4) -98.0704 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) 0.0098 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,21) 155.546 calculate D2E/DX2 analytically ! ! D73 D(3,16,21,18) -68.1333 calculate D2E/DX2 analytically ! ! D74 D(3,16,21,22) 56.4695 calculate D2E/DX2 analytically ! ! D75 D(3,16,21,23) 171.3198 calculate D2E/DX2 analytically ! ! D76 D(4,16,21,18) -93.4093 calculate D2E/DX2 analytically ! ! D77 D(4,16,21,22) 31.1935 calculate D2E/DX2 analytically ! ! D78 D(4,16,21,23) 146.0438 calculate D2E/DX2 analytically ! ! D79 D(14,16,21,18) 33.6842 calculate D2E/DX2 analytically ! ! D80 D(14,16,21,22) 158.2869 calculate D2E/DX2 analytically ! ! D81 D(14,16,21,23) -86.8628 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,18) -169.6986 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,22) -45.0959 calculate D2E/DX2 analytically ! ! D84 D(17,16,21,23) 69.7544 calculate D2E/DX2 analytically ! ! D85 D(10,18,19,2) 31.8518 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,2) 148.1252 calculate D2E/DX2 analytically ! ! D87 D(21,18,19,2) -94.0935 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,16) 0.0467 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,22) -124.9251 calculate D2E/DX2 analytically ! ! D90 D(10,18,21,23) 119.6949 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,16) 125.0242 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,22) 0.0525 calculate D2E/DX2 analytically ! ! D93 D(19,18,21,23) -115.3275 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,16) -119.5963 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,22) 115.4319 calculate D2E/DX2 analytically ! ! D96 D(20,18,21,23) 0.052 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 0.622914 0.705740 -0.952953 2 1 0 0.296084 1.429201 -1.675213 3 6 0 0.616122 -0.693511 -0.967010 4 1 0 0.281934 -1.399396 -1.703106 5 8 0 1.743557 -1.170693 -0.264680 6 8 0 1.755158 1.157665 -0.241516 7 6 0 2.406616 -0.015423 0.315977 8 1 0 2.245038 -0.025457 1.401833 9 1 0 3.450694 -0.017274 -0.021129 10 6 0 -0.980788 1.358150 0.307534 11 1 0 -0.821330 2.431704 0.215424 12 6 0 -0.588814 0.691912 1.460821 13 1 0 -0.120507 1.226753 2.281824 14 6 0 -0.596225 -0.715959 1.446828 15 1 0 -0.133614 -1.271865 2.257015 16 6 0 -0.995056 -1.355037 0.280679 17 1 0 -0.846535 -2.428081 0.167100 18 6 0 -2.078448 0.787037 -0.558167 19 1 0 -2.019252 1.183086 -1.588780 20 1 0 -3.048199 1.153351 -0.157692 21 6 0 -2.086139 -0.755428 -0.573923 22 1 0 -2.029840 -1.130869 -1.612395 23 1 0 -3.059877 -1.120185 -0.181804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073254 0.000000 3 C 1.399338 2.260505 0.000000 4 H 2.260663 2.828771 1.073216 0.000000 5 O 2.291410 3.293058 1.411411 2.063423 0.000000 6 O 1.411508 2.063521 2.291419 3.293205 2.328502 7 C 2.304746 3.241316 2.304719 3.241350 1.453086 8 H 2.951432 3.922074 2.951454 3.922006 2.083342 9 H 3.063884 3.844458 3.063787 3.844522 2.074611 10 C 2.141571 2.359393 2.895496 3.638846 3.760922 11 H 2.535724 2.414153 3.637497 4.424395 4.448192 12 C 2.700886 3.340861 3.043950 3.891299 3.447696 13 H 3.359749 3.984053 3.845122 4.789393 3.963227 14 C 3.044089 3.891668 2.701278 3.340709 2.934387 15 H 3.845406 4.789866 3.360198 3.983905 3.145306 16 C 2.895942 3.639305 2.142484 2.359676 2.798464 17 H 3.637943 4.424740 2.536593 2.414395 2.911363 18 C 2.731268 2.701587 3.101594 3.415081 4.304250 19 H 2.759199 2.329984 3.294451 3.460888 4.631657 20 H 3.782839 3.682824 4.182480 4.471533 5.326683 21 C 3.101232 3.414737 2.731403 2.701392 3.864537 22 H 3.293190 3.459455 2.758426 2.329084 4.007049 23 H 4.182299 4.471255 3.783063 3.682393 4.804415 6 7 8 9 10 6 O 0.000000 7 C 1.453043 0.000000 8 H 2.083352 1.097857 0.000000 9 H 2.074583 1.097152 1.865073 0.000000 10 C 2.797687 3.655309 3.676658 4.651650 0.000000 11 H 2.910371 4.051936 4.104609 4.929873 1.089233 12 C 2.934124 3.283838 2.923835 4.360820 1.388377 13 H 3.144859 3.434226 2.817485 4.427717 2.157585 14 C 3.448185 3.284301 2.924311 4.361263 2.397459 15 H 3.963929 3.434973 2.818307 4.428454 3.381591 16 C 3.761654 3.656116 3.677360 4.652461 2.713358 17 H 4.448971 4.052909 4.105483 4.930882 3.791212 18 C 3.864476 4.639383 4.816044 5.613087 1.510121 19 H 4.007735 4.965162 5.346823 5.815386 2.169115 20 H 4.804090 5.598697 5.642700 6.604894 2.128982 21 C 4.304182 4.639437 4.816177 5.613107 2.542828 22 H 4.630649 4.964371 5.346221 5.814505 3.313887 23 H 5.326982 5.599182 5.643444 6.605284 3.271729 11 12 13 14 15 11 H 0.000000 12 C 2.152198 0.000000 13 H 2.492603 1.086007 0.000000 14 C 3.387449 1.407960 2.167408 0.000000 15 H 4.284562 2.167383 2.498775 1.086022 0.000000 16 C 3.791286 2.397451 3.381576 1.388305 2.157523 17 H 4.860090 3.387401 4.284505 2.152143 2.492556 18 C 2.209913 2.510851 3.477417 2.911356 3.993333 19 H 2.499843 3.404038 4.311463 3.853089 4.936857 20 H 2.594676 2.980115 3.811562 3.475770 4.495252 21 C 3.518610 2.911522 3.993499 2.510943 3.477538 22 H 4.182504 3.852758 4.936484 3.403858 4.311367 23 H 4.217202 3.476790 4.496385 2.980843 3.812331 16 17 18 19 20 16 C 0.000000 17 H 1.089211 0.000000 18 C 2.542811 3.518609 0.000000 19 H 3.314503 4.183170 1.105677 0.000000 20 H 3.271021 4.216570 1.111297 1.762847 0.000000 21 C 1.510079 2.209865 1.542564 2.189120 2.177669 22 H 2.169045 2.499914 2.189092 2.314100 2.893246 23 H 2.128975 2.594458 2.177694 2.892670 2.273693 21 22 23 21 C 0.000000 22 H 1.105690 0.000000 23 H 1.111293 1.762862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622495 0.699773 -0.955726 2 1 0 0.295428 1.414513 -1.686513 3 6 0 0.622572 -0.699565 -0.956077 4 1 0 0.295162 -1.414258 -1.686699 5 8 0 1.749119 -1.164306 -0.244046 6 8 0 1.749291 1.164196 -0.243688 7 6 0 2.403913 -0.000164 0.328211 8 1 0 2.237464 -0.000354 1.413377 9 1 0 3.449505 -0.000193 -0.004175 10 6 0 -0.990059 1.356620 0.291089 11 1 0 -0.835408 2.429989 0.189161 12 6 0 -0.600082 0.703642 1.452608 13 1 0 -0.138109 1.248790 2.270413 14 6 0 -0.600582 -0.704319 1.452403 15 1 0 -0.138950 -1.249985 2.270075 16 6 0 -0.991009 -1.356738 0.290806 17 1 0 -0.836758 -2.430100 0.188434 18 6 0 -2.080993 0.771675 -0.573879 19 1 0 -2.019052 1.157896 -1.608054 20 1 0 -3.054319 1.137130 -0.181373 21 6 0 -2.081110 -0.770889 -0.574526 22 1 0 -2.018278 -1.156203 -1.609000 23 1 0 -3.054831 -1.136563 -0.183217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533553 1.0814457 0.9943022 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.176345682334 1.322379881120 -1.806061091893 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 H2 Shell 2 S 6 bf 5 - 5 0.558278406394 2.673042445922 -3.187047364116 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 C3 Shell 3 SP 6 bf 6 - 9 1.176490109335 -1.321985627631 -1.806723534910 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 10 - 10 0.557774988225 -2.672559401042 -3.187399753235 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 O5 Shell 5 SP 6 bf 11 - 14 3.305355699937 -2.200219335431 -0.461180672056 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 O6 Shell 6 SP 6 bf 15 - 18 3.305680969366 2.200012386923 -0.460503626895 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 C7 Shell 7 SP 6 bf 19 - 22 4.542736380633 -0.000310045564 0.620228111872 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 H8 Shell 8 S 6 bf 23 - 23 4.228193737228 -0.000668977394 2.670894926726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.518619431240 -0.000364282334 -0.007889080722 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 C10 Shell 10 SP 6 bf 25 - 28 -1.870940714145 2.563640136895 0.550077691419 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 H11 Shell 11 S 6 bf 29 - 29 -1.578693223187 4.592014563397 0.357461708840 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 C12 Shell 12 SP 6 bf 30 - 33 -1.133990301064 1.329689787037 2.745030637281 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 H13 Shell 13 S 6 bf 34 - 34 -0.260988356908 2.359871891752 4.290458606291 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 C14 Shell 14 SP 6 bf 35 - 38 -1.134936237339 -1.330969188405 2.744644182148 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 H15 Shell 15 S 6 bf 39 - 39 -0.262578053969 -2.362128693414 4.289819813087 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 C16 Shell 16 SP 6 bf 40 - 43 -1.872735744868 -2.563862838963 0.549544393666 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 H17 Shell 17 S 6 bf 44 - 44 -1.581242922699 -4.592224182387 0.356088814586 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 C18 Shell 18 SP 6 bf 45 - 48 -3.932506435113 1.458254543175 -1.084473874694 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 H19 Shell 19 S 6 bf 49 - 49 -3.815454603841 2.188106806194 -3.038781943146 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 50 - 50 -5.771826471944 2.148863665861 -0.342745492562 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 C21 Shell 21 SP 6 bf 51 - 54 -3.932727765045 -1.456769611864 -1.085697575208 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 H22 Shell 22 S 6 bf 55 - 55 -3.813992682505 -2.184907676066 -3.040568588583 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 -5.772793450833 -2.147792787223 -0.346230893638 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 382.1423309655 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_ENDO_PM6_TS_5.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) = -0.615375816318E-02 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -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=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.36D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.17D-08 Max=2.78D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.61D-09 Max=8.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.29770 0.08232 0.15946 -0.34025 -0.26032 2 1PX 0.13705 -0.09792 0.12180 0.00283 -0.00097 3 1PY -0.07178 -0.01738 0.11263 0.07173 0.05835 4 1PZ 0.09571 -0.00354 0.07640 0.05884 0.00780 5 2 H 1S 0.07465 0.05562 0.06659 -0.15770 -0.09792 6 3 C 1S 0.29776 0.08219 -0.15946 -0.34019 -0.26019 7 1PX 0.13710 -0.09795 -0.12175 0.00284 -0.00101 8 1PY 0.07171 0.01746 0.11271 -0.07180 -0.05845 9 1PZ 0.09579 -0.00359 -0.07637 0.05879 0.00777 10 4 H 1S 0.07466 0.05559 -0.06662 -0.15763 -0.09780 11 5 O 1S 0.46988 -0.14668 -0.62335 0.04739 0.07247 12 1PX -0.06624 -0.03275 0.06259 0.16031 0.15752 13 1PY 0.21024 -0.05237 -0.08795 0.04660 0.05135 14 1PZ -0.02413 -0.00929 0.02667 0.13817 0.10534 15 6 O 1S 0.46970 -0.14642 0.62350 0.04736 0.07257 16 1PX -0.06624 -0.03279 -0.06255 0.16033 0.15759 17 1PY -0.21020 0.05234 -0.08805 -0.04667 -0.05144 18 1PZ -0.02415 -0.00930 -0.02663 0.13815 0.10535 19 7 C 1S 0.32743 -0.12254 0.00014 0.32594 0.30482 20 1PX -0.15186 0.02441 -0.00002 0.02603 0.03260 21 1PY 0.00001 0.00004 0.24857 -0.00001 0.00004 22 1PZ -0.11810 0.03799 0.00001 0.03216 0.00048 23 8 H 1S 0.10656 -0.03309 0.00005 0.16317 0.12529 24 9 H 1S 0.09841 -0.04772 0.00005 0.15058 0.14904 25 10 C 1S 0.07850 0.34279 0.04735 0.07171 -0.02340 26 1PX 0.01942 -0.03429 0.01571 0.03911 -0.12765 27 1PY -0.02806 -0.10653 0.00221 -0.03784 0.01323 28 1PZ -0.00058 0.01495 -0.00397 0.14882 -0.11342 29 11 H 1S 0.02765 0.10994 0.02649 0.00889 -0.00947 30 12 C 1S 0.07834 0.31890 0.02251 0.34707 -0.26127 31 1PX 0.00692 -0.04184 0.00278 0.00622 -0.03268 32 1PY -0.01518 -0.05624 0.01638 -0.08251 0.06026 33 1PZ -0.03270 -0.10652 -0.01275 0.00630 -0.00103 34 13 H 1S 0.02535 0.09111 0.01098 0.14469 -0.11126 35 14 C 1S 0.07832 0.31891 -0.02261 0.34730 -0.26099 36 1PX 0.00693 -0.04180 -0.00275 0.00626 -0.03276 37 1PY 0.01520 0.05630 0.01635 0.08234 -0.06044 38 1PZ -0.03268 -0.10650 0.01279 0.00623 -0.00119 39 15 H 1S 0.02534 0.09112 -0.01100 0.14479 -0.11114 40 16 C 1S 0.07845 0.34275 -0.04744 0.07214 -0.02275 41 1PX 0.01941 -0.03420 -0.01566 0.03918 -0.12766 42 1PY 0.02805 0.10656 0.00217 0.03776 -0.01315 43 1PZ -0.00057 0.01496 0.00397 0.14886 -0.11348 44 17 H 1S 0.02763 0.10992 -0.02650 0.00909 -0.00916 45 18 C 1S 0.05196 0.35855 0.01628 -0.16220 0.36124 46 1PX 0.01963 0.06177 0.00806 0.01085 -0.05272 47 1PY -0.00819 -0.05604 0.01027 0.02736 -0.06896 48 1PZ 0.00952 0.05332 0.00311 0.05524 -0.03088 49 19 H 1S 0.02105 0.13599 0.00913 -0.09979 0.16255 50 20 H 1S 0.01688 0.13863 0.00625 -0.06359 0.16927 51 21 C 1S 0.05196 0.35853 -0.01645 -0.16207 0.36160 52 1PX 0.01963 0.06175 -0.00807 0.01089 -0.05261 53 1PY 0.00818 0.05599 0.01024 -0.02749 0.06879 54 1PZ 0.00953 0.05338 -0.00313 0.05527 -0.03075 55 22 H 1S 0.02106 0.13601 -0.00920 -0.09975 0.16269 56 23 H 1S 0.01688 0.13860 -0.00631 -0.06355 0.16946 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.08293 0.24795 -0.34471 -0.06153 -0.04231 2 1PX -0.05078 -0.12911 -0.02470 -0.01347 -0.06127 3 1PY 0.05961 -0.21360 -0.23465 -0.04149 0.08066 4 1PZ 0.00339 -0.09965 0.04234 -0.01755 0.03667 5 2 H 1S 0.07470 0.10070 -0.25989 -0.02597 0.01389 6 3 C 1S -0.08354 0.24789 0.34481 0.06166 -0.04196 7 1PX 0.05071 -0.12912 0.02466 0.01351 -0.06116 8 1PY 0.05945 0.21368 -0.23460 -0.04138 -0.08091 9 1PZ -0.00325 -0.09955 -0.04245 0.01742 0.03657 10 4 H 1S -0.07498 0.10064 0.25995 0.02602 0.01418 11 5 O 1S 0.09231 -0.36997 -0.11804 -0.03479 0.03683 12 1PX 0.05388 0.09859 -0.30256 -0.08115 0.01418 13 1PY 0.02201 0.16918 -0.06436 -0.01484 -0.03693 14 1PZ 0.02406 0.08005 -0.23243 -0.04218 0.03658 15 6 O 1S -0.09226 -0.37011 0.11787 0.03470 0.03692 16 1PX -0.05353 0.09851 0.30256 0.08119 0.01455 17 1PY 0.02193 -0.16918 -0.06450 -0.01494 0.03684 18 1PZ -0.02375 0.07993 0.23236 0.04210 0.03691 19 7 C 1S 0.00036 0.44579 0.00006 0.00003 0.03932 20 1PX 0.00004 0.09703 0.00005 0.00003 0.02293 21 1PY -0.06681 -0.00009 0.28200 0.06816 0.00017 22 1PZ 0.00003 0.08247 0.00006 -0.00002 0.01776 23 8 H 1S 0.00018 0.23522 0.00004 -0.00001 0.01923 24 9 H 1S 0.00017 0.23734 0.00004 0.00003 0.02863 25 10 C 1S 0.45040 -0.01735 0.08656 -0.05594 0.36697 26 1PX -0.02353 0.03111 -0.02991 -0.18354 0.01676 27 1PY 0.01794 -0.00426 -0.00692 0.00342 0.13521 28 1PZ 0.01944 -0.02973 0.10396 -0.23219 -0.02722 29 11 H 1S 0.21565 -0.00748 0.02292 -0.02660 0.25166 30 12 C 1S 0.22641 -0.04022 0.13060 -0.27368 -0.19911 31 1PX -0.03157 0.01986 -0.01659 -0.02380 -0.07293 32 1PY 0.16128 0.00339 0.08804 -0.18284 0.22228 33 1PZ -0.09483 -0.00557 -0.01019 0.01484 -0.21601 34 13 H 1S 0.10201 -0.01395 0.07701 -0.17635 -0.13887 35 14 C 1S -0.22653 -0.04021 -0.13034 0.27369 -0.19908 36 1PX 0.03164 0.01984 0.01670 0.02365 -0.07306 37 1PY 0.16122 -0.00341 0.08827 -0.18279 -0.22220 38 1PZ 0.09488 -0.00558 0.01041 -0.01481 -0.21607 39 15 H 1S -0.10206 -0.01395 -0.07686 0.17636 -0.13885 40 16 C 1S -0.45038 -0.01731 -0.08696 0.05574 0.36692 41 1PX 0.02336 0.03105 0.02984 0.18345 0.01683 42 1PY 0.01793 0.00422 -0.00673 0.00331 -0.13521 43 1PZ -0.01945 -0.02971 -0.10387 0.23229 -0.02725 44 17 H 1S -0.21565 -0.00745 -0.02321 0.02646 0.25166 45 18 C 1S 0.24956 -0.05805 0.01008 0.35339 -0.14463 46 1PX 0.06397 0.03201 -0.00625 -0.02920 0.16667 47 1PY 0.14709 0.00948 0.00647 0.19061 0.15112 48 1PZ 0.05250 -0.01772 0.03327 -0.03591 0.11407 49 19 H 1S 0.11801 -0.01050 -0.01804 0.21524 -0.09223 50 20 H 1S 0.11733 -0.04289 0.01546 0.19983 -0.09831 51 21 C 1S -0.24922 -0.05793 -0.00995 -0.35328 -0.14479 52 1PX -0.06396 0.03202 0.00613 0.02911 0.16660 53 1PY 0.14721 -0.00954 0.00661 0.19068 -0.15116 54 1PZ -0.05244 -0.01772 -0.03335 0.03603 0.11402 55 22 H 1S -0.11787 -0.01041 0.01814 -0.21516 -0.09228 56 23 H 1S -0.11717 -0.04282 -0.01537 -0.19978 -0.09844 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S 0.06105 -0.01204 0.03061 0.04203 0.04339 2 1PX -0.09788 -0.01028 -0.16213 -0.12394 0.17867 3 1PY 0.25567 0.00593 0.10668 0.03063 0.14741 4 1PZ -0.21775 0.18952 0.04908 -0.05829 0.02749 5 2 H 1S 0.25943 -0.07179 0.07374 0.09656 0.02708 6 3 C 1S 0.06104 -0.01203 0.03054 -0.04226 0.04316 7 1PX -0.09789 -0.01026 -0.16206 0.12394 0.17903 8 1PY -0.25559 -0.00602 -0.10670 0.03097 -0.14726 9 1PZ -0.21784 0.18948 0.04904 0.05847 0.02775 10 4 H 1S 0.25943 -0.07172 0.07373 -0.09692 0.02660 11 5 O 1S 0.14880 -0.06998 0.10821 0.02479 -0.07299 12 1PX 0.08780 -0.24900 -0.10159 -0.14120 -0.24245 13 1PY -0.26458 0.04488 -0.20143 -0.04012 -0.08581 14 1PZ -0.05535 0.19878 0.18910 -0.12630 -0.14540 15 6 O 1S 0.14879 -0.06999 0.10818 -0.02498 -0.07306 16 1PX 0.08780 -0.24894 -0.10145 0.14169 -0.24204 17 1PY 0.26455 -0.04493 0.20130 -0.04080 0.08575 18 1PZ -0.05526 0.19885 0.18922 0.12611 -0.14496 19 7 C 1S 0.09629 0.00948 0.03685 -0.00012 0.12410 20 1PX 0.26675 -0.28874 -0.05813 -0.00004 0.19088 21 1PY -0.00003 0.00000 0.00002 0.16701 0.00021 22 1PZ 0.09174 0.34007 0.35273 -0.00060 0.27745 23 8 H 1S 0.09473 0.25505 0.25133 -0.00049 0.23565 24 9 H 1S 0.19928 -0.24039 -0.08238 0.00002 0.13924 25 10 C 1S -0.01953 0.00394 -0.05514 0.21933 -0.01715 26 1PX 0.04723 0.08969 0.03966 0.04703 -0.05500 27 1PY 0.14477 0.18799 -0.24644 0.16956 -0.00401 28 1PZ -0.05192 -0.04198 -0.07129 -0.13974 0.12700 29 11 H 1S 0.09556 0.13326 -0.17525 0.23902 -0.02326 30 12 C 1S 0.05631 -0.00358 -0.03839 -0.21855 -0.01566 31 1PX 0.08938 0.15549 -0.01933 -0.04433 -0.08015 32 1PY 0.03103 0.11669 -0.17279 -0.12274 0.05491 33 1PZ 0.16899 0.13708 -0.17118 -0.14082 -0.04041 34 13 H 1S 0.14201 0.14861 -0.16110 -0.23324 -0.03055 35 14 C 1S 0.05645 -0.00345 -0.03797 0.21862 -0.01534 36 1PX 0.08939 0.15541 -0.01917 0.04435 -0.08021 37 1PY -0.03122 -0.11692 0.17261 -0.12287 -0.05501 38 1PZ 0.16903 0.13709 -0.17095 0.14096 -0.04025 39 15 H 1S 0.14214 0.14871 -0.16072 0.23340 -0.03026 40 16 C 1S -0.01968 0.00389 -0.05548 -0.21921 -0.01738 41 1PX 0.04718 0.08957 0.03974 -0.04687 -0.05535 42 1PY -0.14467 -0.18801 0.24671 0.16935 0.00439 43 1PZ -0.05182 -0.04191 -0.07091 0.13968 0.12720 44 17 H 1S 0.09541 0.13322 -0.17561 -0.23885 -0.02372 45 18 C 1S -0.00594 0.01753 -0.00532 -0.17283 0.00347 46 1PX -0.00577 -0.06963 0.17215 0.17849 -0.25735 47 1PY 0.06734 0.07309 -0.13847 -0.06656 -0.01853 48 1PZ -0.14636 -0.15187 -0.00248 0.06905 0.26323 49 19 H 1S 0.11121 0.11459 -0.02573 -0.13277 -0.18416 50 20 H 1S -0.01663 0.03084 -0.13477 -0.18371 0.21537 51 21 C 1S -0.00585 0.01754 -0.00508 0.17286 0.00377 52 1PX -0.00584 -0.06966 0.17199 -0.17816 -0.25773 53 1PY -0.06725 -0.07295 0.13835 -0.06649 0.01824 54 1PZ -0.14646 -0.15189 -0.00248 -0.06975 0.26321 55 22 H 1S 0.11129 0.11451 -0.02542 0.13307 -0.18414 56 23 H 1S -0.01649 0.03096 -0.13460 0.18346 0.21566 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.18093 -0.06136 0.02394 -0.06259 0.04887 2 1PX -0.19509 0.18865 -0.07550 0.00136 -0.04469 3 1PY 0.11143 0.14501 -0.07099 -0.01332 -0.28143 4 1PZ -0.22532 0.20794 0.01172 0.01353 0.16305 5 2 H 1S 0.30394 -0.09519 -0.01367 -0.03315 -0.18979 6 3 C 1S -0.18091 -0.06147 0.02389 0.06237 0.04917 7 1PX 0.19480 0.18874 -0.07547 -0.00119 -0.04463 8 1PY 0.11156 -0.14502 0.07098 -0.01454 0.28131 9 1PZ 0.22519 0.20793 0.01167 -0.01431 0.16313 10 4 H 1S -0.30389 -0.09528 -0.01366 0.03399 -0.18963 11 5 O 1S 0.07577 -0.13712 0.04712 -0.04439 0.09135 12 1PX -0.26886 -0.22098 0.06211 0.01520 -0.01149 13 1PY -0.11731 0.07387 -0.07431 0.12707 -0.21901 14 1PZ -0.16597 -0.25087 0.05346 -0.01562 0.01360 15 6 O 1S -0.07558 -0.13710 0.04703 0.04397 0.09166 16 1PX 0.26916 -0.22100 0.06208 -0.01505 -0.01137 17 1PY -0.11724 -0.07375 0.07415 0.12601 0.21985 18 1PZ 0.16624 -0.25078 0.05360 0.01563 0.01360 19 7 C 1S -0.00008 0.09145 -0.02494 0.00010 -0.05314 20 1PX -0.00010 0.28159 0.06763 -0.00073 0.29754 21 1PY 0.32444 0.00001 0.00007 -0.07700 -0.00026 22 1PZ 0.00006 -0.06249 -0.04604 -0.00018 0.05261 23 8 H 1S -0.00002 -0.02238 -0.05662 0.00001 -0.01619 24 9 H 1S -0.00013 0.25978 0.04672 -0.00045 0.18395 25 10 C 1S -0.12093 0.01402 -0.01832 -0.07813 0.01469 26 1PX 0.05739 0.08514 0.27324 0.11099 -0.04590 27 1PY -0.06460 -0.03491 -0.03109 0.41151 -0.01481 28 1PZ -0.00124 -0.04451 0.29772 -0.09875 -0.10352 29 11 H 1S -0.09696 -0.00488 -0.02651 0.28399 -0.00515 30 12 C 1S 0.09958 0.00562 0.00219 -0.02640 -0.04429 31 1PX 0.06437 0.04411 0.01817 0.14572 0.11411 32 1PY 0.05479 -0.05098 0.29073 0.02161 0.18233 33 1PZ 0.09887 -0.07280 -0.24674 0.25065 0.18460 34 13 H 1S 0.14112 -0.04140 -0.02443 0.18031 0.18518 35 14 C 1S -0.09956 0.00543 0.00210 0.02653 -0.04418 36 1PX -0.06421 0.04404 0.01785 -0.14613 0.11353 37 1PY 0.05502 0.05108 -0.29062 0.02210 -0.18240 38 1PZ -0.09870 -0.07301 -0.24694 -0.25101 0.18378 39 15 H 1S -0.14105 -0.04168 -0.02461 -0.18071 0.18465 40 16 C 1S 0.12093 0.01424 -0.01828 0.07814 0.01491 41 1PX -0.05744 0.08521 0.27311 -0.11078 -0.04628 42 1PY -0.06455 0.03474 0.03083 0.41156 0.01619 43 1PZ 0.00092 -0.04451 0.29788 0.09914 -0.10320 44 17 H 1S 0.09696 -0.00465 -0.02649 -0.28400 -0.00608 45 18 C 1S 0.03414 0.01715 -0.01053 -0.03496 0.05846 46 1PX -0.03122 0.17927 -0.21820 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0.03061 -0.00036 54 1PZ -0.23802 0.03894 0.08881 0.30889 0.01227 55 22 H 1S -0.03554 0.04544 0.08688 0.38982 0.01292 56 23 H 1S -0.08169 -0.03094 -0.03082 -0.31005 -0.00605 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 1 1 C 1S 0.06864 -0.28812 0.10527 0.02789 0.08301 2 1PX 0.00143 0.06332 -0.11899 -0.01803 -0.01301 3 1PY 0.06516 -0.26528 0.33896 0.07798 0.08426 4 1PZ -0.05053 0.17460 -0.28421 -0.09604 -0.04715 5 2 H 1S -0.11088 0.48090 -0.46494 -0.13003 -0.14744 6 3 C 1S 0.06859 -0.28700 -0.10778 -0.02820 0.08275 7 1PX 0.00134 0.06238 0.11961 0.01810 -0.01268 8 1PY -0.06528 0.26243 0.34119 0.07822 -0.08378 9 1PZ -0.05048 0.17186 0.28575 0.09620 -0.04686 10 4 H 1S -0.11091 0.47660 0.46909 0.13051 -0.14667 11 5 O 1S -0.00106 -0.00309 -0.02489 -0.00694 -0.00073 12 1PX 0.01360 -0.06049 0.00359 0.00704 0.02362 13 1PY 0.00962 -0.04910 -0.05669 -0.01278 0.01495 14 1PZ 0.02198 -0.05373 -0.02806 -0.00868 0.01385 15 6 O 1S -0.00106 -0.00333 0.02485 0.00693 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-0.05446 -0.01985 0.25218 -0.15210 36 1PX 0.15557 0.01394 -0.01501 -0.00737 -0.04140 37 1PY 0.09689 0.02479 -0.07274 0.08715 0.08162 38 1PZ 0.34753 0.05025 -0.00736 -0.10982 -0.09563 39 15 H 1S -0.18090 0.01243 -0.00943 -0.08125 0.23867 40 16 C 1S 0.31176 0.02413 -0.00976 -0.18458 -0.16582 41 1PX 0.00169 -0.01483 0.00124 -0.07859 -0.06408 42 1PY 0.18278 0.11984 0.00061 -0.00061 0.27486 43 1PZ 0.23135 0.02696 -0.04104 -0.06900 0.05631 44 17 H 1S -0.04444 0.08731 -0.00941 0.14799 0.38015 45 18 C 1S -0.06473 -0.10294 0.05608 -0.07727 -0.17598 46 1PX 0.03206 0.05410 0.05801 -0.19803 0.10612 47 1PY -0.03038 -0.04887 0.01389 -0.02298 -0.07115 48 1PZ -0.19368 -0.05580 -0.12639 0.30439 0.01596 49 19 H 1S -0.11456 0.00162 -0.14006 0.35369 0.13583 50 20 H 1S 0.15582 0.14827 0.05194 -0.21447 0.20014 51 21 C 1S -0.06469 -0.10264 -0.05704 0.07703 -0.17767 52 1PX 0.03245 0.05451 -0.05755 0.19842 0.10792 53 1PY 0.03040 0.04884 0.01426 -0.02263 0.07135 54 1PZ -0.19372 -0.05640 0.12579 -0.30428 0.01410 55 22 H 1S -0.11475 0.00089 0.14001 -0.35358 0.13524 56 23 H 1S 0.15595 0.14857 -0.05050 0.21476 0.20349 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.02045 -0.01836 -0.02269 0.00308 -0.01988 2 1PX 0.02966 -0.00660 0.00788 -0.01242 -0.00023 3 1PY -0.04257 -0.01622 -0.03872 0.02335 -0.01858 4 1PZ 0.03050 0.00896 0.02842 -0.00086 0.00405 5 2 H 1S 0.06968 0.03479 0.07019 -0.02593 0.03600 6 3 C 1S 0.02138 -0.01838 0.02277 -0.00304 -0.01988 7 1PX -0.02982 -0.00655 -0.00789 0.01243 -0.00021 8 1PY -0.04351 0.01636 -0.03879 0.02330 0.01869 9 1PZ -0.03105 0.00902 -0.02847 0.00087 0.00412 10 4 H 1S -0.07135 0.03494 -0.07033 0.02586 0.03612 11 5 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 12 1PX 0.00121 -0.00411 0.00380 -0.00608 -0.00542 13 1PY 0.00852 0.00188 0.00331 -0.00526 -0.00100 14 1PZ 0.00076 -0.00573 0.00626 0.00135 -0.00657 15 6 O 1S -0.00405 0.00142 -0.00121 0.00009 0.00158 16 1PX -0.00094 -0.00410 -0.00378 0.00610 -0.00542 17 1PY 0.00835 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0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856681 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174368 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856696 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.096772 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867936 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264588 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857815 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264520 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870738 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857830 Mulliken charges: 1 1 C 0.006165 2 H 0.174661 3 C 0.006120 4 H 0.174682 5 O -0.425835 6 O -0.425927 7 C 0.213446 8 H 0.126328 9 H 0.128097 10 C -0.096551 11 H 0.132059 12 C -0.174569 13 H 0.143319 14 C -0.174368 15 H 0.143304 16 C -0.096772 17 H 0.132064 18 C -0.264588 19 H 0.129268 20 H 0.142185 21 C -0.264520 22 H 0.129262 23 H 0.142170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180826 3 C 0.180802 5 O -0.425835 6 O -0.425927 7 C 0.467872 10 C 0.035508 12 C -0.031251 14 C -0.031064 16 C 0.035292 18 C 0.006864 21 C 0.006913 APT charges: 1 1 C 0.147327 2 H 0.160015 3 C 0.147849 4 H 0.159903 5 O -0.592546 6 O -0.592334 7 C 0.387575 8 H 0.060216 9 H 0.104253 10 C -0.033664 11 H 0.124021 12 C -0.220818 13 H 0.156529 14 C -0.220287 15 H 0.156487 16 C -0.033991 17 H 0.123958 18 C -0.275305 19 H 0.120289 20 H 0.137784 21 C -0.275266 22 H 0.120268 23 H 0.137793 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.307342 3 C 0.307752 5 O -0.592546 6 O -0.592334 7 C 0.552043 10 C 0.090357 12 C -0.064288 14 C -0.063801 16 C 0.089967 18 C -0.017232 21 C -0.017205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821423309655D+02 E-N=-6.880772479966D+02 KE=-3.752892959027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165561 -1.023688 2 O -1.086769 -1.118408 3 O -1.057414 -0.868342 4 O -0.964275 -0.969571 5 O -0.953676 -0.967518 6 O -0.944924 -0.984036 7 O -0.867810 -0.803183 8 O -0.801066 -0.735986 9 O -0.787714 -0.817668 10 O -0.765503 -0.794924 11 O -0.658266 -0.633350 12 O -0.634241 -0.606766 13 O -0.621551 -0.602758 14 O -0.602483 -0.640963 15 O -0.583668 -0.555586 16 O -0.567802 -0.543461 17 O -0.552641 -0.507343 18 O -0.528803 -0.499505 19 O -0.502938 -0.527593 20 O -0.499280 -0.493969 21 O -0.493850 -0.487826 22 O -0.486209 -0.342744 23 O -0.463792 -0.415793 24 O -0.461724 -0.470807 25 O -0.443937 -0.403962 26 O -0.429388 -0.448085 27 O -0.423916 -0.445386 28 O -0.388790 -0.382059 29 O -0.308446 -0.370853 30 O -0.298958 -0.302329 31 V 0.016328 -0.300406 32 V 0.017879 -0.285200 33 V 0.061143 -0.190744 34 V 0.083464 -0.151132 35 V 0.089342 -0.257396 36 V 0.113457 -0.133736 37 V 0.143966 -0.214546 38 V 0.148816 -0.227470 39 V 0.162429 -0.159812 40 V 0.168108 -0.154145 41 V 0.173745 -0.219011 42 V 0.184888 -0.270750 43 V 0.185581 -0.196648 44 V 0.188630 -0.267241 45 V 0.192294 -0.245692 46 V 0.199764 -0.226006 47 V 0.207498 -0.259818 48 V 0.208363 -0.240232 49 V 0.212162 -0.257048 50 V 0.217985 -0.270275 51 V 0.219140 -0.261651 52 V 0.227083 -0.263245 53 V 0.230033 -0.261826 54 V 0.236029 -0.243495 55 V 0.239532 -0.246724 56 V 0.241072 -0.215537 Total kinetic energy from orbitals=-3.752892959027D+01 Exact polarizability: 83.328 0.002 86.559 -2.898 0.009 76.887 Approx polarizability: 57.128 0.004 83.073 -0.862 0.013 68.597 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 --- -935.9773 -2.3108 -1.4553 -0.0186 0.0428 0.6651 Low frequencies --- 2.8781 77.0908 127.2177 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3977846 6.6523031 9.7235402 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 -- -935.9773 77.0908 127.2177 Red. masses -- 6.6534 3.9371 4.6124 Frc consts -- 3.4342 0.0138 0.0440 IR Inten -- 0.6458 0.0853 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 2 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 3 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 4 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 5 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 6 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 7 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 9 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 10 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 11 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 12 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 13 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 14 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 15 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 16 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 17 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 18 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 19 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 20 1 -0.03 -0.02 -0.06 0.09 0.07 0.24 0.17 0.16 -0.20 21 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 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 -0.24 -0.17 0.16 0.20 4 5 6 A A A Frequencies -- 158.6611 182.4366 203.9794 Red. masses -- 2.9492 2.2860 3.5192 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2229 0.0948 7.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.09 0.04 0.02 -0.03 0.02 0.00 0.00 2 1 -0.04 0.00 0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 3 6 -0.01 0.00 0.09 -0.04 0.02 0.03 0.02 0.00 0.00 4 1 -0.04 0.00 0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 5 8 0.05 -0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 6 8 0.05 0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 7 6 0.22 0.00 -0.21 0.00 0.03 0.00 0.11 0.00 -0.08 8 1 0.56 0.00 -0.16 0.00 0.13 0.00 0.52 0.00 -0.02 9 1 0.12 0.00 -0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 10 6 -0.05 0.00 0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 11 1 -0.05 0.00 0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 12 6 -0.14 0.00 0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 13 1 -0.20 0.00 0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 14 6 -0.14 0.00 0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 15 1 -0.20 0.00 0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 16 6 -0.05 0.00 0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 17 1 -0.05 0.00 0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 18 6 0.01 0.00 -0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 19 1 0.09 0.00 -0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 20 1 -0.02 0.00 -0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 21 6 0.01 0.00 -0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 22 1 0.09 0.00 -0.05 -0.39 -0.13 0.14 -0.17 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 -- 224.7350 256.3627 359.3564 Red. masses -- 4.5001 4.4625 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0084 6.4319 2.7759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 2 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 3 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 4 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 5 8 0.24 -0.02 -0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 6 8 -0.24 -0.02 0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 7 6 0.00 0.06 0.00 0.09 0.00 0.09 -0.01 0.00 0.02 8 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 9 1 0.00 0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 10 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 11 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 12 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 13 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 14 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 15 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 16 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 17 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 18 6 0.06 0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 19 1 0.28 0.01 -0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 20 1 0.03 0.24 -0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 21 6 -0.06 0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 22 1 -0.28 0.01 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 -- 456.2508 527.1880 534.9975 Red. masses -- 2.5009 5.0126 4.4474 Frc consts -- 0.3067 0.8208 0.7500 IR Inten -- 0.5436 1.2048 1.6753 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 2 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 -0.28 0.05 0.29 3 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 4 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 0.28 0.05 -0.29 5 8 0.02 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 6 8 -0.02 0.02 0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 10 6 -0.07 0.02 0.05 0.11 0.03 0.10 0.00 0.05 0.08 11 1 -0.07 0.01 0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 12 6 0.19 -0.02 -0.08 0.02 0.14 0.17 0.13 0.11 0.06 13 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 0.28 0.02 0.01 14 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 -0.13 0.11 -0.06 15 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 16 6 0.07 0.02 -0.05 -0.11 0.03 -0.10 0.00 0.05 -0.08 17 1 0.07 0.01 -0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 18 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 0.06 -0.09 0.04 19 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 0.20 -0.11 0.03 20 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 0.02 -0.06 -0.09 21 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 -0.06 -0.09 -0.04 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 -- 569.9062 695.6773 769.0868 Red. masses -- 5.8595 6.8214 1.2592 Frc consts -- 1.1213 1.9451 0.4388 IR Inten -- 3.3543 0.4103 16.3123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 -0.01 -0.02 0.02 2 1 -0.12 -0.02 0.10 0.16 0.32 0.08 -0.20 0.07 0.20 3 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 -0.01 0.02 0.02 4 1 -0.12 0.02 0.10 0.16 -0.32 0.08 -0.20 -0.07 0.20 5 8 -0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 6 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 8 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 10 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 -0.04 0.00 11 1 0.03 0.33 0.03 -0.04 0.03 0.05 0.05 -0.04 -0.02 12 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 0.08 0.02 -0.04 14 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 0.08 -0.02 -0.04 16 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 0.04 0.00 17 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 0.05 0.04 -0.02 18 6 0.15 0.04 0.12 0.01 0.00 0.01 0.05 0.00 -0.08 19 1 -0.07 -0.04 0.08 0.03 -0.01 0.00 -0.36 0.26 0.02 20 1 0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 0.35 21 6 0.15 -0.04 0.12 0.01 0.00 0.01 0.05 0.00 -0.08 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 0.10 0.25 0.35 16 17 18 A A A Frequencies -- 778.1713 788.7057 824.0691 Red. masses -- 5.5393 1.1473 2.2539 Frc consts -- 1.9763 0.4205 0.9018 IR Inten -- 1.1554 50.1364 16.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 2 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 3 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 4 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 5 8 0.16 -0.14 0.09 -0.01 0.01 -0.01 -0.01 0.03 -0.01 6 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 7 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 10 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 11 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 12 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 13 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 14 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 15 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 16 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 17 1 0.27 0.13 -0.24 0.40 0.09 -0.25 0.21 0.16 -0.19 18 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 19 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 20 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 21 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 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 -- 860.7986 862.1487 931.7723 Red. masses -- 1.3651 1.1631 1.6622 Frc consts -- 0.5960 0.5094 0.8503 IR Inten -- 18.4474 14.0202 1.7930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.03 0.01 -0.02 0.01 0.01 -0.02 -0.01 2 1 0.37 -0.24 -0.40 -0.38 0.18 0.38 0.04 -0.01 -0.02 3 6 0.06 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.01 4 1 -0.42 -0.27 0.45 -0.33 -0.14 0.33 -0.04 -0.01 0.02 5 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 0.07 0.00 0.03 -0.03 -0.02 0.01 -0.08 -0.01 11 1 -0.18 0.10 0.13 0.11 -0.05 -0.11 -0.48 0.03 0.26 12 6 0.00 -0.04 -0.04 0.05 0.01 -0.03 0.11 0.04 0.03 13 1 -0.04 -0.05 -0.01 -0.35 0.05 0.15 -0.26 0.07 0.21 14 6 0.01 -0.04 0.04 0.04 -0.01 -0.04 -0.11 0.04 -0.03 15 1 -0.01 -0.06 0.03 -0.35 -0.05 0.15 0.26 0.07 -0.21 16 6 0.01 0.07 -0.01 0.03 0.02 -0.02 -0.01 -0.08 0.01 17 1 0.19 0.11 -0.15 0.09 0.03 -0.10 0.49 0.03 -0.27 18 6 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 0.03 -0.06 19 1 0.02 -0.03 0.01 0.08 -0.11 -0.03 -0.16 0.07 -0.05 20 1 0.01 -0.04 0.02 0.01 0.14 -0.08 0.04 0.06 0.08 21 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.03 0.06 22 1 -0.01 -0.01 -0.02 0.08 0.12 -0.03 0.16 0.07 0.05 23 1 -0.01 -0.07 -0.04 0.01 -0.14 -0.08 -0.04 0.06 -0.08 22 23 24 A A A Frequencies -- 945.5547 958.4783 970.0054 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7568 0.8042 1.1376 IR Inten -- 0.0785 0.0000 56.4999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 -0.01 -0.02 2 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 -0.39 -0.30 -0.14 3 6 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 -0.01 0.02 4 1 0.12 0.17 -0.20 0.02 -0.01 0.01 0.39 -0.30 0.14 5 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.12 0.00 6 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.12 0.00 7 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 8 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 9 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 10 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 11 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 -0.03 0.01 0.03 12 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 0.01 13 1 -0.24 0.01 0.18 -0.50 0.01 0.25 0.01 0.00 0.00 14 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 -0.01 15 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 -0.01 0.00 0.00 16 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 17 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 0.03 0.01 -0.03 18 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 -0.01 19 1 -0.05 0.16 0.00 0.18 -0.05 0.03 -0.04 -0.01 -0.02 20 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 0.02 0.01 0.02 21 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.01 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 -- 992.4054 997.4111 1006.3307 Red. masses -- 1.4933 2.3953 1.6743 Frc consts -- 0.8665 1.4040 0.9990 IR Inten -- 0.7626 4.0099 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 2 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 3 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 4 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 5 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 6 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 7 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 8 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 9 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 10 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 11 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 12 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 13 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 14 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.02 0.03 15 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 16 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 17 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.12 18 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 19 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 20 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 21 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 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 -- 1036.7787 1043.7096 1049.4043 Red. masses -- 1.1222 1.7906 2.1144 Frc consts -- 0.7107 1.1492 1.3719 IR Inten -- 4.8469 35.4750 12.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 2 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 0.11 -0.04 -0.08 3 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 4 1 -0.17 0.09 -0.04 -0.40 0.42 -0.21 -0.11 -0.04 0.08 5 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 6 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 7 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 8 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 9 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 10 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 11 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 13 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 15 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 16 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 17 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 18 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 19 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 20 1 0.01 0.00 0.02 0.04 0.11 0.01 0.22 0.11 0.25 21 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.01 -0.01 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 -- 1064.6954 1091.6389 1111.7113 Red. masses -- 3.9899 2.7104 1.7738 Frc consts -- 2.6648 1.9030 1.2916 IR Inten -- 0.2482 21.4373 15.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 2 1 0.38 -0.09 -0.09 -0.05 -0.34 -0.11 0.09 0.13 0.01 3 6 -0.18 0.02 -0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 4 1 -0.38 -0.09 0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 5 8 0.13 0.05 0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 6 8 -0.13 0.05 -0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 7 6 0.00 -0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 8 1 0.00 -0.04 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 9 1 0.00 0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 10 6 0.04 0.02 -0.01 0.03 0.01 0.01 0.01 0.08 0.01 11 1 -0.06 0.03 0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 12 6 -0.01 0.00 0.03 0.00 0.03 0.02 0.02 0.07 0.08 13 1 0.08 -0.14 0.08 0.04 -0.01 0.03 0.07 0.02 0.08 14 6 0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 15 1 -0.08 -0.14 -0.08 0.04 0.01 0.03 0.07 -0.02 0.08 16 6 -0.04 0.02 0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 17 1 0.06 0.03 -0.02 -0.13 -0.03 -0.02 -0.14 -0.06 -0.37 18 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 19 1 -0.03 -0.08 -0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 20 1 -0.08 -0.07 -0.06 0.18 0.34 0.13 0.12 0.20 0.07 21 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 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 -- 1140.7021 1141.6750 1167.4061 Red. masses -- 1.3701 1.1135 2.5703 Frc consts -- 1.0504 0.8551 2.0638 IR Inten -- 4.6091 1.6787 184.5097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 2 1 0.15 0.06 -0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 4 1 0.15 -0.06 -0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 5 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 6 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 8 1 0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 -0.04 9 1 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.07 10 6 -0.07 -0.05 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 11 1 0.25 -0.06 0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 12 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 13 1 -0.08 0.11 -0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 14 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 15 1 -0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 16 6 -0.07 0.05 0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 17 1 0.25 0.06 0.26 0.05 -0.01 0.08 0.06 0.01 0.07 18 6 0.05 0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 19 1 -0.13 -0.26 -0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 20 1 0.23 0.33 0.21 0.18 0.50 0.11 0.00 0.00 -0.03 21 6 0.05 -0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 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 -- 1173.5318 1190.3260 1192.2786 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0131 0.0071 3.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.04 2 1 -0.07 -0.03 0.00 0.06 0.03 0.01 0.37 0.39 0.20 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.04 4 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 -0.37 0.39 -0.20 5 8 0.01 0.01 0.01 0.00 0.01 0.00 0.03 0.05 0.03 6 8 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.05 -0.03 7 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 8 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 9 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 10 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 11 1 -0.04 0.04 -0.02 0.30 0.00 0.49 -0.03 0.01 -0.05 12 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 0.01 -0.06 0.03 14 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 -0.01 -0.06 -0.03 16 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 17 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 0.03 0.01 0.05 18 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 0.01 0.00 0.00 20 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 0.01 0.01 0.01 21 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 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 -- 1201.4173 1269.9893 1276.9346 Red. masses -- 1.1078 1.1119 1.5421 Frc consts -- 0.9421 1.0566 1.4815 IR Inten -- 1.8918 15.8618 4.4181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.00 -0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 5 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 10 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 11 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 -0.18 -0.02 -0.20 12 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 14 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 16 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 17 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 -0.18 0.02 -0.20 18 6 0.00 0.04 0.00 -0.04 0.04 -0.04 0.01 0.15 0.00 19 1 0.23 0.37 0.14 0.46 -0.18 -0.07 0.24 -0.34 -0.14 20 1 0.19 0.34 0.17 0.07 -0.21 0.44 -0.02 -0.30 0.27 21 6 0.00 -0.04 0.00 0.04 0.04 0.04 0.01 -0.15 0.00 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 0.28 43 44 45 A A A Frequencies -- 1285.3350 1287.3960 1301.8249 Red. masses -- 1.4480 1.1222 1.5249 Frc consts -- 1.4095 1.0959 1.5226 IR Inten -- 39.2284 2.5269 9.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 0.05 0.04 2 1 0.01 0.00 -0.01 0.04 0.02 0.02 -0.11 -0.13 -0.08 3 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 0.05 -0.04 4 1 0.01 0.00 -0.01 0.04 -0.02 0.02 0.10 -0.13 0.08 5 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.05 -0.03 0.03 6 8 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.03 -0.03 7 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.13 0.00 8 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 -0.58 0.00 9 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 -0.60 0.00 10 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 11 1 0.15 0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 13 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 -0.03 0.19 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 15 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 0.03 0.19 0.11 16 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 17 1 0.15 -0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 18 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.45 -0.09 -0.02 -0.02 0.02 0.01 -0.06 -0.06 -0.03 20 1 0.09 -0.15 0.40 0.00 0.02 -0.03 -0.04 -0.06 -0.04 21 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 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 -- 1305.4137 1345.4660 1394.5035 Red. masses -- 1.3635 1.8489 4.6169 Frc consts -- 1.3690 1.9720 5.2898 IR Inten -- 2.3061 17.2345 35.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 2 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 3 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 4 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 5 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 6 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 7 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 8 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 9 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 10 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 11 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 12 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 13 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 14 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 15 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 16 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 17 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 18 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 19 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 20 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 21 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 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 -- 1441.5879 1557.3806 1607.2743 Red. masses -- 3.4397 8.7815 7.9800 Frc consts -- 4.2117 12.5490 12.1459 IR Inten -- 1.2794 17.1285 5.9540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.36 0.02 -0.02 0.01 0.00 2 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 0.05 -0.01 -0.03 3 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 0.02 0.01 0.00 4 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 -0.05 -0.01 0.04 5 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 0.16 -0.15 0.33 11 1 0.23 0.05 0.38 0.05 -0.09 0.09 -0.09 -0.14 -0.06 12 6 0.04 0.21 0.09 -0.06 0.34 -0.18 -0.12 0.19 -0.33 13 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 -0.03 -0.32 0.05 14 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 0.12 0.19 0.33 15 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 0.03 -0.32 -0.05 16 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 -0.16 -0.15 -0.33 17 1 0.23 -0.06 0.38 0.05 0.09 0.09 0.09 -0.14 0.06 18 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.04 19 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 -0.16 -0.10 -0.04 20 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 -0.03 -0.05 -0.06 21 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 0.04 0.01 0.04 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 -0.06 0.06 52 53 54 A A A Frequencies -- 2653.2019 2661.2387 2675.5172 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5045 25.0304 69.6894 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.01 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.61 0.00 0.15 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 19 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 20 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 21 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 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 -0.16 55 56 57 A A A Frequencies -- 2699.4899 2737.0355 2738.5948 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6715 4.7059 IR Inten -- 28.9523 1.0189 25.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 2 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 4 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 11 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.53 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 -0.04 -0.04 -0.06 -0.06 -0.07 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 16 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 17 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.07 0.50 0.05 18 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 19 1 0.00 0.00 0.01 -0.03 -0.15 0.43 0.02 0.08 -0.22 20 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.17 0.06 0.07 21 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 22 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.11 0.30 23 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.23 0.08 -0.10 58 59 60 A A A Frequencies -- 2738.7464 2742.8090 2748.2370 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6282 4.7458 4.7803 IR Inten -- 39.2057 9.7011 204.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.04 -0.03 2 1 0.01 -0.02 0.02 0.06 -0.13 0.13 0.21 -0.43 0.44 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.03 4 1 0.00 -0.01 -0.01 0.07 0.13 0.14 -0.20 -0.42 -0.43 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 11 1 -0.02 -0.13 0.01 0.09 0.63 -0.07 -0.04 -0.29 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.06 -0.07 -0.11 0.02 0.02 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.06 0.08 -0.11 -0.02 0.02 -0.03 16 6 0.01 -0.02 0.00 0.00 0.05 0.01 0.00 0.02 0.00 17 1 -0.03 0.20 0.02 0.09 -0.63 -0.07 0.04 -0.28 -0.03 18 6 0.03 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.04 0.18 -0.51 0.01 0.04 -0.12 0.00 -0.01 0.04 20 1 -0.41 0.14 0.17 -0.08 0.03 0.04 0.02 -0.01 -0.01 21 6 0.03 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.03 -0.17 -0.47 0.01 -0.04 -0.12 0.00 -0.01 -0.03 23 1 -0.37 -0.13 0.16 -0.08 -0.03 0.04 -0.02 -0.01 0.01 61 62 63 A A A Frequencies -- 2754.8520 2758.5169 2769.1146 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1619 65.8374 57.0985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.21 -0.43 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 3 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 12 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 13 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.51 14 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 15 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.918551668.822721815.08326 X 0.99938 -0.00001 0.03515 Y 0.00001 1.00000 -0.00002 Z -0.03515 0.00002 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) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95336 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.1 (Joules/Mol) 112.09920 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.92 183.04 228.28 262.49 293.48 (Kelvin) 323.34 368.85 517.03 656.44 758.51 769.74 819.97 1000.92 1106.54 1119.61 1134.77 1185.65 1238.50 1240.44 1340.61 1360.44 1379.03 1395.62 1427.85 1435.05 1447.88 1491.69 1501.66 1509.86 1531.86 1570.62 1599.50 1641.21 1642.61 1679.63 1688.45 1712.61 1715.42 1728.57 1827.23 1837.22 1849.31 1852.27 1873.03 1878.20 1935.82 2006.38 2074.12 2240.72 2312.51 3817.36 3828.92 3849.47 3883.96 3937.98 3940.22 3940.44 3946.29 3954.10 3963.61 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 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 1.686 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 0.525659D-66 -66.279296 -152.613719 Total V=0 0.776053D+16 15.889891 36.587826 Vib (Bot) 0.119072D-79 -79.924192 -184.032253 Vib (Bot) 1 0.267262D+01 0.426938 0.983061 Vib (Bot) 2 0.160360D+01 0.205096 0.472250 Vib (Bot) 3 0.127472D+01 0.105415 0.242727 Vib (Bot) 4 0.110000D+01 0.041394 0.095313 Vib (Bot) 5 0.976027D+00 -0.010538 -0.024265 Vib (Bot) 6 0.878402D+00 -0.056307 -0.129651 Vib (Bot) 7 0.758992D+00 -0.119763 -0.275765 Vib (Bot) 8 0.510271D+00 -0.292199 -0.672813 Vib (Bot) 9 0.373949D+00 -0.427188 -0.983636 Vib (Bot) 10 0.304156D+00 -0.516903 -1.190214 Vib (Bot) 11 0.297541D+00 -0.526454 -1.212205 Vib (Bot) 12 0.270079D+00 -0.568509 -1.309041 Vib (V=0) 0.175790D+03 2.244995 5.169292 Vib (V=0) 1 0.321899D+01 0.507720 1.169069 Vib (V=0) 2 0.217974D+01 0.338405 0.779206 Vib (V=0) 3 0.186927D+01 0.271673 0.625550 Vib (V=0) 4 0.170831D+01 0.232566 0.535503 Vib (V=0) 5 0.159664D+01 0.203208 0.467904 Vib (V=0) 6 0.151074D+01 0.179189 0.412598 Vib (V=0) 7 0.140888D+01 0.148875 0.342797 Vib (V=0) 8 0.121441D+01 0.084364 0.194255 Vib (V=0) 9 0.112437D+01 0.050909 0.117223 Vib (V=0) 10 0.108524D+01 0.035528 0.081805 Vib (V=0) 11 0.108183D+01 0.034160 0.078657 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 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 0.000001057 0.000017166 -0.000005858 2 1 -0.000002857 0.000001292 0.000004210 3 6 0.000000583 -0.000013854 0.000010721 4 1 -0.000009014 0.000002684 -0.000003289 5 8 0.000009941 -0.000000233 0.000007630 6 8 -0.000006310 -0.000001512 -0.000005620 7 6 0.000000195 -0.000003693 -0.000000080 8 1 0.000000405 -0.000000127 0.000000036 9 1 -0.000000040 0.000000140 -0.000000432 10 6 -0.000008800 0.000000009 -0.000001281 11 1 -0.000002082 -0.000001753 0.000002916 12 6 0.000002430 -0.000009343 -0.000002588 13 1 -0.000000237 0.000000069 0.000000462 14 6 0.000016875 0.000020899 0.000013461 15 1 -0.000002232 -0.000000214 0.000001072 16 6 0.000000104 -0.000010897 -0.000024034 17 1 -0.000004122 -0.000003925 0.000003027 18 6 0.000000771 0.000001562 0.000005101 19 1 0.000008310 -0.000004568 -0.000001398 20 1 0.000000723 0.000004097 -0.000001995 21 6 -0.000006546 0.000002367 0.000001006 22 1 0.000001852 0.000000882 -0.000000338 23 1 -0.000001007 -0.000001046 -0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024034 RMS 0.000006656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019948 RMS 0.000002616 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 --- -0.08305 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00729 0.00934 0.00963 0.01165 0.01357 Eigenvalues --- 0.01614 0.01670 0.01840 0.01919 0.02235 Eigenvalues --- 0.02450 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04843 0.04963 0.05101 Eigenvalues --- 0.05180 0.05634 0.05701 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09795 Eigenvalues --- 0.10225 0.10382 0.10814 0.12703 0.18944 Eigenvalues --- 0.21058 0.21956 0.22516 0.23478 0.23880 Eigenvalues --- 0.24785 0.25146 0.25175 0.26386 0.26527 Eigenvalues --- 0.26808 0.27564 0.28173 0.29421 0.30625 Eigenvalues --- 0.31880 0.32376 0.33750 0.35920 0.41911 Eigenvalues --- 0.48628 0.50813 0.57490 Eigenvectors required to have negative eigenvalues: R9 R4 D6 R5 D9 1 0.52455 0.49014 -0.19376 0.18588 -0.18273 D4 D27 R10 D5 R2 1 0.17288 0.17247 0.16269 0.15867 -0.15572 Angle between quadratic step and forces= 76.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026339 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02816 0.00000 0.00000 -0.00004 -0.00004 2.02812 R2 2.64437 0.00001 0.00000 0.00003 0.00003 2.64440 R3 2.66736 -0.00001 0.00000 -0.00010 -0.00010 2.66726 R4 4.04698 0.00000 0.00000 0.00087 0.00087 4.04785 R5 4.45861 0.00000 0.00000 0.00012 0.00012 4.45873 R6 4.40303 0.00000 0.00000 -0.00150 -0.00150 4.40153 R7 2.02808 0.00000 0.00000 0.00004 0.00004 2.02812 R8 2.66718 0.00001 0.00000 0.00008 0.00008 2.66726 R9 4.04871 0.00000 0.00000 -0.00086 -0.00086 4.04785 R10 4.45914 0.00000 0.00000 -0.00041 -0.00041 4.45873 R11 2.74593 0.00000 0.00000 -0.00004 -0.00004 2.74589 R12 2.74585 0.00000 0.00000 0.00004 0.00004 2.74589 R13 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R14 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R15 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R16 2.62365 0.00000 0.00000 -0.00005 -0.00005 2.62360 R17 2.85372 0.00000 0.00000 -0.00004 -0.00004 2.85367 R18 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R19 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R20 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R21 2.62352 0.00002 0.00000 0.00008 0.00008 2.62360 R22 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R23 2.85364 0.00000 0.00000 0.00004 0.00004 2.85367 R24 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R25 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R26 2.91502 0.00000 0.00000 -0.00001 -0.00001 2.91502 R27 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R28 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A1 2.29936 0.00000 0.00000 0.00017 0.00017 2.29954 A2 1.94727 0.00000 0.00000 0.00006 0.00006 1.94733 A3 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A4 1.88273 0.00000 0.00000 -0.00018 -0.00018 1.88255 A5 1.77878 0.00000 0.00000 0.00008 0.00008 1.77887 A6 1.77873 0.00000 0.00000 0.00015 0.00015 1.77888 A7 0.96168 0.00000 0.00000 0.00013 0.00013 0.96181 A8 2.29975 -0.00001 0.00000 -0.00021 -0.00021 2.29954 A9 1.90624 0.00000 0.00000 -0.00005 -0.00005 1.90620 A10 1.88236 0.00000 0.00000 0.00019 0.00019 1.88255 A11 1.94729 0.00001 0.00000 0.00003 0.00003 1.94733 A12 1.77883 0.00000 0.00000 0.00004 0.00004 1.77887 A13 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A14 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A15 1.85872 0.00000 0.00000 0.00001 0.00001 1.85873 A16 1.89738 0.00000 0.00000 0.00003 0.00003 1.89741 A17 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A18 1.89745 0.00000 0.00000 -0.00003 -0.00003 1.89741 A19 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A20 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A21 1.71212 0.00000 0.00000 0.00015 0.00015 1.71227 A22 1.70249 0.00000 0.00000 -0.00022 -0.00022 1.70227 A23 1.66261 0.00000 0.00000 -0.00032 -0.00032 1.66230 A24 1.38984 0.00000 0.00000 0.00012 0.00012 1.38996 A25 2.16485 0.00000 0.00000 -0.00026 -0.00026 2.16459 A26 1.49373 0.00000 0.00000 -0.00025 -0.00025 1.49348 A27 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A28 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01603 A29 2.09431 0.00000 0.00000 0.00018 0.00018 2.09450 A30 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A31 2.06020 0.00000 0.00000 0.00005 0.00005 2.06025 A32 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A33 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A34 2.06027 0.00000 0.00000 -0.00002 -0.00002 2.06025 A35 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A36 1.70217 0.00000 0.00000 0.00010 0.00010 1.70227 A37 1.71218 0.00000 0.00000 0.00009 0.00009 1.71228 A38 1.66210 0.00000 0.00000 0.00019 0.00019 1.66230 A39 2.16441 0.00000 0.00000 0.00018 0.00018 2.16459 A40 1.38983 0.00000 0.00000 0.00013 0.00013 1.38996 A41 1.49342 0.00000 0.00000 0.00006 0.00006 1.49348 A42 2.09661 0.00000 0.00000 -0.00005 -0.00005 2.09655 A43 2.09458 0.00000 0.00000 -0.00008 -0.00008 2.09450 A44 2.01605 0.00000 0.00000 -0.00002 -0.00002 2.01603 A45 1.93903 0.00000 0.00000 -0.00008 -0.00008 1.93894 A46 1.87868 0.00000 0.00000 0.00006 0.00006 1.87874 A47 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A48 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A49 1.92721 0.00000 0.00000 -0.00008 -0.00008 1.92713 A50 1.90597 0.00000 0.00000 0.00008 0.00008 1.90605 A51 1.69674 0.00000 0.00000 0.00046 0.00046 1.69721 A52 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A53 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A54 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A55 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92713 A56 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A57 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 D1 1.22489 0.00000 0.00000 -0.00087 -0.00087 1.22402 D2 -2.51361 0.00000 0.00000 -0.00030 -0.00030 -2.51392 D3 -0.00075 0.00000 0.00000 0.00074 0.00074 0.00000 D4 2.55521 0.00000 0.00000 0.00030 0.00030 2.55551 D5 -1.80806 0.00000 0.00000 0.00041 0.00041 -1.80765 D6 -2.55570 0.00000 0.00000 0.00018 0.00018 -2.55552 D7 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D8 1.92017 0.00000 0.00000 -0.00015 -0.00015 1.92002 D9 1.80749 0.00000 0.00000 0.00016 0.00016 1.80765 D10 -1.91973 0.00000 0.00000 -0.00029 -0.00029 -1.92002 D11 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00000 D12 -2.77812 0.00000 0.00000 -0.00026 -0.00026 -2.77837 D13 -0.09674 0.00000 0.00000 0.00023 0.00023 -0.09651 D14 1.89182 0.00000 0.00000 0.00008 0.00008 1.89190 D15 3.12882 0.00000 0.00000 0.00012 0.00012 3.12894 D16 0.99918 0.00000 0.00000 0.00015 0.00015 0.99933 D17 -1.11685 0.00000 0.00000 0.00007 0.00007 -1.11678 D18 1.12296 0.00000 0.00000 0.00011 0.00011 1.12307 D19 -1.00667 0.00000 0.00000 0.00014 0.00014 -1.00654 D20 -3.12271 0.00000 0.00000 0.00006 0.00006 -3.12265 D21 -1.75750 0.00000 0.00000 -0.00018 -0.00018 -1.75768 D22 2.44038 0.00000 0.00000 -0.00021 -0.00021 2.44017 D23 0.28372 0.00000 0.00000 -0.00016 -0.00016 0.28356 D24 0.43974 0.00000 0.00000 0.00074 0.00074 0.44048 D25 -0.39437 0.00000 0.00000 0.00022 0.00022 -0.39415 D26 0.09632 0.00000 0.00000 0.00019 0.00019 0.09651 D27 2.77862 0.00000 0.00000 -0.00024 -0.00024 2.77838 D28 -1.89188 0.00000 0.00000 -0.00002 -0.00002 -1.89190 D29 -0.99946 0.00000 0.00000 0.00012 0.00012 -0.99933 D30 -3.12907 0.00000 0.00000 0.00013 0.00013 -3.12894 D31 1.11669 0.00000 0.00000 0.00010 0.00010 1.11678 D32 1.00638 0.00000 0.00000 0.00016 0.00016 1.00654 D33 -1.12324 0.00000 0.00000 0.00017 0.00017 -1.12307 D34 3.12252 0.00000 0.00000 0.00014 0.00014 3.12265 D35 -0.15261 0.00000 0.00000 -0.00005 -0.00005 -0.15266 D36 1.88902 0.00000 0.00000 -0.00006 -0.00006 1.88896 D37 -2.17547 0.00000 0.00000 -0.00004 -0.00004 -2.17551 D38 0.15277 0.00000 0.00000 -0.00011 -0.00011 0.15266 D39 -1.88883 0.00000 0.00000 -0.00013 -0.00013 -1.88896 D40 2.17562 0.00000 0.00000 -0.00011 -0.00011 2.17551 D41 1.81375 0.00000 0.00000 0.00019 0.00019 1.81394 D42 -1.13638 0.00000 0.00000 0.00012 0.00012 -1.13626 D43 1.71152 0.00000 0.00000 0.00014 0.00014 1.71166 D44 -1.23861 0.00000 0.00000 0.00007 0.00007 -1.23855 D45 -0.00058 0.00000 0.00000 0.00015 0.00015 -0.00043 D46 -2.95071 0.00000 0.00000 0.00008 0.00008 -2.95063 D47 -2.71435 0.00000 0.00000 -0.00027 -0.00027 -2.71462 D48 0.61871 0.00000 0.00000 -0.00034 -0.00034 0.61837 D49 -0.98633 0.00000 0.00000 0.00052 0.00052 -0.98582 D50 -2.99084 0.00000 0.00000 0.00051 0.00051 -2.99033 D51 1.18849 0.00000 0.00000 0.00036 0.00036 1.18885 D52 -0.54516 0.00000 0.00000 0.00051 0.00051 -0.54465 D53 -2.54967 0.00000 0.00000 0.00050 0.00050 -2.54917 D54 1.62966 0.00000 0.00000 0.00035 0.00035 1.63001 D55 0.78650 0.00000 0.00000 0.00053 0.00053 0.78703 D56 -1.21800 0.00000 0.00000 0.00052 0.00052 -1.21749 D57 2.96133 0.00000 0.00000 0.00036 0.00036 2.96170 D58 -2.76401 0.00000 0.00000 0.00093 0.00093 -2.76308 D59 1.51467 0.00000 0.00000 0.00092 0.00092 1.51558 D60 -0.58919 0.00000 0.00000 0.00077 0.00077 -0.58842 D61 2.95157 0.00000 0.00000 0.00010 0.00010 2.95167 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D64 -2.95162 0.00000 0.00000 -0.00005 -0.00005 -2.95167 D65 1.13607 0.00000 0.00000 0.00019 0.00019 1.13626 D66 1.23846 0.00000 0.00000 0.00009 0.00009 1.23855 D67 2.95028 0.00000 0.00000 0.00035 0.00035 2.95063 D68 -0.61829 0.00000 0.00000 -0.00008 -0.00008 -0.61837 D69 -1.81404 0.00000 0.00000 0.00010 0.00010 -1.81394 D70 -1.71165 0.00000 0.00000 0.00000 0.00000 -1.71166 D71 0.00017 0.00000 0.00000 0.00026 0.00026 0.00043 D72 2.71479 0.00000 0.00000 -0.00017 -0.00017 2.71462 D73 -1.18915 0.00000 0.00000 0.00030 0.00030 -1.18885 D74 0.98558 0.00000 0.00000 0.00024 0.00024 0.98582 D75 2.99009 0.00000 0.00000 0.00024 0.00024 2.99033 D76 -1.63030 0.00000 0.00000 0.00029 0.00029 -1.63001 D77 0.54443 0.00000 0.00000 0.00022 0.00022 0.54465 D78 2.54894 0.00000 0.00000 0.00022 0.00022 2.54917 D79 0.58790 0.00000 0.00000 0.00052 0.00052 0.58842 D80 2.76263 0.00000 0.00000 0.00046 0.00046 2.76308 D81 -1.51604 0.00000 0.00000 0.00046 0.00046 -1.51558 D82 -2.96180 0.00000 0.00000 0.00010 0.00010 -2.96169 D83 -0.78707 0.00000 0.00000 0.00004 0.00004 -0.78703 D84 1.21744 0.00000 0.00000 0.00004 0.00004 1.21749 D85 0.55592 0.00000 0.00000 -0.00027 -0.00027 0.55565 D86 2.58527 0.00000 0.00000 -0.00023 -0.00023 2.58504 D87 -1.64224 0.00000 0.00000 -0.00017 -0.00017 -1.64241 D88 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D89 -2.18035 0.00000 0.00000 -0.00075 -0.00075 -2.18111 D90 2.08907 0.00000 0.00000 -0.00076 -0.00076 2.08831 D91 2.18208 0.00000 0.00000 -0.00098 -0.00098 2.18111 D92 0.00092 0.00000 0.00000 -0.00092 -0.00092 0.00000 D93 -2.01284 0.00000 0.00000 -0.00093 -0.00093 -2.01377 D94 -2.08735 0.00000 0.00000 -0.00096 -0.00096 -2.08831 D95 2.01467 0.00000 0.00000 -0.00090 -0.00090 2.01377 D96 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.847990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4115 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1416 -DE/DX = 0.0 ! ! R5 R(2,10) 2.3594 -DE/DX = 0.0 ! ! R6 R(2,19) 2.33 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0732 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1425 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3597 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4531 -DE/DX = 0.0 ! ! R12 R(6,7) 1.453 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R16 R(10,12) 1.3884 -DE/DX = 0.0 ! ! R17 R(10,18) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,13) 1.086 -DE/DX = 0.0 ! ! R19 R(12,14) 1.408 -DE/DX = 0.0 ! ! R20 R(14,15) 1.086 -DE/DX = 0.0 ! ! R21 R(14,16) 1.3883 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0892 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5101 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(2,1,3) 131.7439 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.5703 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.2147 -DE/DX = 0.0 ! ! A4 A(3,1,10) 107.8725 -DE/DX = 0.0 ! ! A5 A(6,1,10) 101.9167 -DE/DX = 0.0 ! ! A6 A(1,2,19) 101.9139 -DE/DX = 0.0 ! ! A7 A(10,2,19) 55.1004 -DE/DX = 0.0 ! ! A8 A(1,3,4) 131.766 -DE/DX = 0.0 ! ! A9 A(1,3,5) 109.2197 -DE/DX = 0.0 ! ! A10 A(1,3,16) 107.8513 -DE/DX = 0.0 ! ! A11 A(4,3,5) 111.5717 -DE/DX = 0.0 ! ! A12 A(5,3,16) 101.9193 -DE/DX = 0.0 ! ! A13 A(3,5,7) 107.1306 -DE/DX = 0.0 ! ! A14 A(1,6,7) 107.1296 -DE/DX = 0.0 ! ! A15 A(5,7,6) 106.4971 -DE/DX = 0.0 ! ! A16 A(5,7,8) 108.712 -DE/DX = 0.0 ! ! A17 A(5,7,9) 108.0662 -DE/DX = 0.0 ! ! A18 A(6,7,8) 108.7156 -DE/DX = 0.0 ! ! A19 A(6,7,9) 108.067 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.3554 -DE/DX = 0.0 ! ! A21 A(1,10,11) 98.0974 -DE/DX = 0.0 ! ! A22 A(1,10,12) 97.5455 -DE/DX = 0.0 ! ! A23 A(1,10,18) 95.2606 -DE/DX = 0.0 ! ! A24 A(2,10,11) 79.6319 -DE/DX = 0.0 ! ! A25 A(2,10,12) 124.0369 -DE/DX = 0.0 ! ! A26 A(2,10,18) 85.5844 -DE/DX = 0.0 ! ! A27 A(11,10,12) 120.1241 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5106 -DE/DX = 0.0 ! ! A29 A(12,10,18) 119.9953 -DE/DX = 0.0 ! ! A30 A(10,12,13) 120.89 -DE/DX = 0.0 ! ! A31 A(10,12,14) 118.0406 -DE/DX = 0.0 ! ! A32 A(13,12,14) 120.148 -DE/DX = 0.0 ! ! A33 A(12,14,15) 120.1446 -DE/DX = 0.0 ! ! A34 A(12,14,16) 118.0447 -DE/DX = 0.0 ! ! A35 A(15,14,16) 120.8891 -DE/DX = 0.0 ! ! A36 A(3,16,14) 97.5272 -DE/DX = 0.0 ! ! A37 A(3,16,17) 98.1008 -DE/DX = 0.0 ! ! A38 A(3,16,21) 95.2314 -DE/DX = 0.0 ! ! A39 A(4,16,14) 124.0115 -DE/DX = 0.0 ! ! A40 A(4,16,17) 79.6316 -DE/DX = 0.0 ! ! A41 A(4,16,21) 85.5666 -DE/DX = 0.0 ! ! A42 A(14,16,17) 120.1268 -DE/DX = 0.0 ! ! A43 A(14,16,21) 120.0104 -DE/DX = 0.0 ! ! A44 A(17,16,21) 115.5111 -DE/DX = 0.0 ! ! A45 A(10,18,19) 111.0981 -DE/DX = 0.0 ! ! A46 A(10,18,20) 107.6403 -DE/DX = 0.0 ! ! A47 A(10,18,21) 112.808 -DE/DX = 0.0 ! ! A48 A(19,18,20) 105.3402 -DE/DX = 0.0 ! ! A49 A(19,18,21) 110.4212 -DE/DX = 0.0 ! ! A50 A(20,18,21) 109.2042 -DE/DX = 0.0 ! ! A51 A(2,19,18) 97.2163 -DE/DX = 0.0 ! ! A52 A(16,21,18) 112.8092 -DE/DX = 0.0 ! ! A53 A(16,21,22) 111.0947 -DE/DX = 0.0 ! ! A54 A(16,21,23) 107.6427 -DE/DX = 0.0 ! ! A55 A(18,21,22) 110.4183 -DE/DX = 0.0 ! ! A56 A(18,21,23) 109.2063 -DE/DX = 0.0 ! ! A57 A(22,21,23) 105.341 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 70.1812 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) -144.0195 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -0.0428 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 146.403 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) -103.5945 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -146.4307 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 0.0151 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) 110.0176 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) 103.5618 -DE/DX = 0.0 ! ! D10 D(10,1,3,5) -109.9925 -DE/DX = 0.0 ! ! D11 D(10,1,3,16) 0.01 -DE/DX = 0.0 ! ! D12 D(2,1,6,7) -159.1745 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -5.5426 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) 108.3934 -DE/DX = 0.0 ! ! D15 D(3,1,10,11) 179.2682 -DE/DX = 0.0 ! ! D16 D(3,1,10,12) 57.249 -DE/DX = 0.0 ! ! D17 D(3,1,10,18) -63.991 -DE/DX = 0.0 ! ! D18 D(6,1,10,11) 64.3411 -DE/DX = 0.0 ! ! D19 D(6,1,10,12) -57.678 -DE/DX = 0.0 ! ! D20 D(6,1,10,18) -178.9181 -DE/DX = 0.0 ! ! D21 D(19,2,10,11) -100.6973 -DE/DX = 0.0 ! ! D22 D(19,2,10,12) 139.8235 -DE/DX = 0.0 ! ! D23 D(19,2,10,18) 16.2557 -DE/DX = 0.0 ! ! D24 D(1,2,19,18) 25.1953 -DE/DX = 0.0 ! ! D25 D(10,2,19,18) -22.5957 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 5.5186 -DE/DX = 0.0 ! ! D27 D(4,3,5,7) 159.2031 -DE/DX = 0.0 ! ! D28 D(16,3,5,7) -108.3966 -DE/DX = 0.0 ! ! D29 D(1,3,16,14) -57.2646 -DE/DX = 0.0 ! ! D30 D(1,3,16,17) -179.2827 -DE/DX = 0.0 ! ! D31 D(1,3,16,21) 63.9813 -DE/DX = 0.0 ! ! D32 D(5,3,16,14) 57.6611 -DE/DX = 0.0 ! ! D33 D(5,3,16,17) -64.357 -DE/DX = 0.0 ! ! D34 D(5,3,16,21) 178.907 -DE/DX = 0.0 ! ! D35 D(3,5,7,6) -8.7441 -DE/DX = 0.0 ! ! D36 D(3,5,7,8) 108.2331 -DE/DX = 0.0 ! ! D37 D(3,5,7,9) -124.6454 -DE/DX = 0.0 ! ! D38 D(1,6,7,5) 8.7529 -DE/DX = 0.0 ! ! D39 D(1,6,7,8) -108.2219 -DE/DX = 0.0 ! ! D40 D(1,6,7,9) 124.6537 -DE/DX = 0.0 ! ! D41 D(1,10,12,13) 103.9201 -DE/DX = 0.0 ! ! D42 D(1,10,12,14) -65.1098 -DE/DX = 0.0 ! ! D43 D(2,10,12,13) 98.0626 -DE/DX = 0.0 ! ! D44 D(2,10,12,14) -70.9673 -DE/DX = 0.0 ! ! D45 D(11,10,12,13) -0.0333 -DE/DX = 0.0 ! ! D46 D(11,10,12,14) -169.0632 -DE/DX = 0.0 ! ! D47 D(18,10,12,13) -155.5207 -DE/DX = 0.0 ! ! D48 D(18,10,12,14) 35.4494 -DE/DX = 0.0 ! ! D49 D(1,10,18,19) -56.5128 -DE/DX = 0.0 ! ! D50 D(1,10,18,20) -171.3625 -DE/DX = 0.0 ! ! D51 D(1,10,18,21) 68.0955 -DE/DX = 0.0 ! ! D52 D(2,10,18,19) -31.2355 -DE/DX = 0.0 ! ! D53 D(2,10,18,20) -146.0853 -DE/DX = 0.0 ! ! D54 D(2,10,18,21) 93.3728 -DE/DX = 0.0 ! ! D55 D(11,10,18,19) 45.0634 -DE/DX = 0.0 ! ! D56 D(11,10,18,20) -69.7864 -DE/DX = 0.0 ! ! D57 D(11,10,18,21) 169.6717 -DE/DX = 0.0 ! ! D58 D(12,10,18,19) -158.3663 -DE/DX = 0.0 ! ! D59 D(12,10,18,20) 86.784 -DE/DX = 0.0 ! ! D60 D(12,10,18,21) -33.758 -DE/DX = 0.0 ! ! D61 D(10,12,14,15) 169.1126 -DE/DX = 0.0 ! ! D62 D(10,12,14,16) -0.001 -DE/DX = 0.0 ! ! D63 D(13,12,14,15) -0.0018 -DE/DX = 0.0 ! ! D64 D(13,12,14,16) -169.1154 -DE/DX = 0.0 ! ! D65 D(12,14,16,3) 65.092 -DE/DX = 0.0 ! ! D66 D(12,14,16,4) 70.9584 -DE/DX = 0.0 ! ! D67 D(12,14,16,17) 169.0386 -DE/DX = 0.0 ! ! D68 D(12,14,16,21) -35.4252 -DE/DX = 0.0 ! ! D69 D(15,14,16,3) -103.9369 -DE/DX = 0.0 ! ! D70 D(15,14,16,4) -98.0704 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) 0.0098 -DE/DX = 0.0 ! ! D72 D(15,14,16,21) 155.546 -DE/DX = 0.0 ! ! D73 D(3,16,21,18) -68.1333 -DE/DX = 0.0 ! ! D74 D(3,16,21,22) 56.4695 -DE/DX = 0.0 ! ! D75 D(3,16,21,23) 171.3198 -DE/DX = 0.0 ! ! D76 D(4,16,21,18) -93.4093 -DE/DX = 0.0 ! ! D77 D(4,16,21,22) 31.1935 -DE/DX = 0.0 ! ! D78 D(4,16,21,23) 146.0438 -DE/DX = 0.0 ! ! D79 D(14,16,21,18) 33.6842 -DE/DX = 0.0 ! ! D80 D(14,16,21,22) 158.2869 -DE/DX = 0.0 ! ! D81 D(14,16,21,23) -86.8628 -DE/DX = 0.0 ! ! D82 D(17,16,21,18) -169.6986 -DE/DX = 0.0 ! ! D83 D(17,16,21,22) -45.0959 -DE/DX = 0.0 ! ! D84 D(17,16,21,23) 69.7544 -DE/DX = 0.0 ! ! D85 D(10,18,19,2) 31.8518 -DE/DX = 0.0 ! ! D86 D(20,18,19,2) 148.1252 -DE/DX = 0.0 ! ! D87 D(21,18,19,2) -94.0935 -DE/DX = 0.0 ! ! D88 D(10,18,21,16) 0.0467 -DE/DX = 0.0 ! ! D89 D(10,18,21,22) -124.9251 -DE/DX = 0.0 ! ! D90 D(10,18,21,23) 119.6949 -DE/DX = 0.0 ! ! D91 D(19,18,21,16) 125.0242 -DE/DX = 0.0 ! ! D92 D(19,18,21,22) 0.0525 -DE/DX = 0.0 ! ! D93 D(19,18,21,23) -115.3275 -DE/DX = 0.0 ! ! D94 D(20,18,21,16) -119.5963 -DE/DX = 0.0 ! ! D95 D(20,18,21,22) 115.4319 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 23:51:12 2017.