Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8988. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ts exo anny.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 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=1,25=1,41=700000,71=2,140=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=2,8=2,9=2,10=2,28=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=700000,71=1,135=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42508 1.13982 -0.23844 C 0.29207 0.70505 -1.09982 C 0.29208 -0.70506 -1.09982 C 1.42509 -1.13982 -0.23844 H -0.06614 1.34695 -1.90814 H -0.06611 -1.34696 -1.90815 O 2.07724 0.00001 0.27397 O 1.88592 2.21879 0.09796 O 1.88594 -2.21877 0.09797 C -1.37064 1.35549 0.13424 C -2.30663 0.69837 -0.6635 C -2.30662 -0.69839 -0.6635 C -1.37062 -1.3555 0.13425 H -1.2118 2.44132 0.03077 H -2.91505 1.25465 -1.39099 H -2.91504 -1.25469 -1.39098 H -1.21177 -2.44133 0.03079 C -0.96583 -0.76104 1.43891 H -1.6928 -1.13058 2.21557 H 0.04495 -1.14594 1.74484 C -0.96584 0.76104 1.43891 H 0.04495 1.14596 1.74482 H -1.6928 1.1306 2.21557 Add virtual bond connecting atoms C10 and C2 Dist= 4.10D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4096 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.4898 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.1022 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0508 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.8498 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.0991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9862 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.4101 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 99.5895 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 125.9806 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 107.4393 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 89.6234 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9863 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 125.9806 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 107.4387 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 120.4099 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.5894 calculate D2E/DX2 analytically ! ! A15 A(6,3,13) 89.6243 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 109.0508 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 134.8499 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 116.0991 calculate D2E/DX2 analytically ! ! A19 A(1,7,4) 107.9173 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 92.7348 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 97.5538 calculate D2E/DX2 analytically ! ! A22 A(2,10,21) 99.7994 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 120.4823 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 119.6948 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 115.8572 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.1164 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.7678 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 120.3948 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.1163 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.3949 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 120.7679 calculate D2E/DX2 analytically ! ! A32 A(3,13,12) 92.7348 calculate D2E/DX2 analytically ! ! A33 A(3,13,17) 97.5534 calculate D2E/DX2 analytically ! ! A34 A(3,13,18) 99.7998 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 120.4824 calculate D2E/DX2 analytically ! ! A36 A(12,13,18) 119.6946 calculate D2E/DX2 analytically ! ! A37 A(17,13,18) 115.8573 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 107.3148 calculate D2E/DX2 analytically ! ! A39 A(13,18,20) 110.2461 calculate D2E/DX2 analytically ! ! A40 A(13,18,21) 113.5175 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2855 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 109.1563 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 110.0255 calculate D2E/DX2 analytically ! ! A44 A(10,21,18) 113.5175 calculate D2E/DX2 analytically ! ! A45 A(10,21,22) 110.246 calculate D2E/DX2 analytically ! ! A46 A(10,21,23) 107.3148 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.0256 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.1564 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2853 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.5683 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -153.6427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 111.1113 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 179.2638 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 26.1893 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -69.0567 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) 0.9236 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) -178.9438 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) -151.1437 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 106.1727 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) 151.1443 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,13) -102.6831 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) -106.1728 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,6) 102.6833 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,13) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -170.6901 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,14) 68.0694 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,21) -49.9237 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) -59.3668 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,14) 179.3927 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,21) 61.3995 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,11) 68.4955 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,14) -52.745 calculate D2E/DX2 analytically ! ! D26 D(5,2,10,21) -170.7382 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 0.5681 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -179.2643 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,7) 153.6423 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,9) -26.1901 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,7) -111.1108 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,9) 69.0569 calculate D2E/DX2 analytically ! ! D33 D(2,3,13,12) 59.3673 calculate D2E/DX2 analytically ! ! D34 D(2,3,13,17) -179.3922 calculate D2E/DX2 analytically ! ! D35 D(2,3,13,18) -61.399 calculate D2E/DX2 analytically ! ! D36 D(4,3,13,12) 170.6903 calculate D2E/DX2 analytically ! ! D37 D(4,3,13,17) -68.0691 calculate D2E/DX2 analytically ! ! D38 D(4,3,13,18) 49.9241 calculate D2E/DX2 analytically ! ! D39 D(6,3,13,12) -68.4952 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,17) 52.7453 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,18) 170.7385 calculate D2E/DX2 analytically ! ! D42 D(3,4,7,1) -0.9235 calculate D2E/DX2 analytically ! ! D43 D(9,4,7,1) 178.9441 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) 68.5493 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) -101.7604 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) 168.9675 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) -1.3422 calculate D2E/DX2 analytically ! ! D48 D(21,10,11,12) -34.3591 calculate D2E/DX2 analytically ! ! D49 D(21,10,11,15) 155.3312 calculate D2E/DX2 analytically ! ! D50 D(2,10,21,18) -65.9937 calculate D2E/DX2 analytically ! ! D51 D(2,10,21,22) 57.9629 calculate D2E/DX2 analytically ! ! D52 D(2,10,21,23) 173.3075 calculate D2E/DX2 analytically ! ! D53 D(11,10,21,18) 32.8789 calculate D2E/DX2 analytically ! ! D54 D(11,10,21,22) 156.8355 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,23) -87.82 calculate D2E/DX2 analytically ! ! D56 D(14,10,21,18) -169.4057 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,22) -45.4492 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,23) 69.8954 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) -170.3472 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) 170.3473 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,3) -68.5496 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) -168.9674 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) 34.3593 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,3) 101.7601 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) 1.3423 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,18) -155.3311 calculate D2E/DX2 analytically ! ! D69 D(3,13,18,19) -173.3081 calculate D2E/DX2 analytically ! ! D70 D(3,13,18,20) -57.9634 calculate D2E/DX2 analytically ! ! D71 D(3,13,18,21) 65.9932 calculate D2E/DX2 analytically ! ! D72 D(12,13,18,19) 87.8192 calculate D2E/DX2 analytically ! ! D73 D(12,13,18,20) -156.8361 calculate D2E/DX2 analytically ! ! D74 D(12,13,18,21) -32.8796 calculate D2E/DX2 analytically ! ! D75 D(17,13,18,19) -69.8961 calculate D2E/DX2 analytically ! ! D76 D(17,13,18,20) 45.4486 calculate D2E/DX2 analytically ! ! D77 D(17,13,18,21) 169.4051 calculate D2E/DX2 analytically ! ! D78 D(13,18,21,10) 0.0004 calculate D2E/DX2 analytically ! ! D79 D(13,18,21,22) -124.0759 calculate D2E/DX2 analytically ! ! D80 D(13,18,21,23) 119.6558 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,10) -119.6548 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 116.2689 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) 0.0005 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,10) 124.0768 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 0.0005 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -116.2679 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330075 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234380 1.092579 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342147 8 O 1.220535 2.503285 3.538911 3.406718 2.931733 9 O 3.406717 3.538911 2.503286 1.220535 4.533153 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781690 2.635079 2.985507 4.181545 2.643786 12 C 4.181540 2.985503 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503910 15 H 4.492020 3.266869 3.769736 5.089073 2.896941 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056581 19 H 4.571442 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416243 4.423926 21 C 2.945066 2.833829 3.190131 3.484720 3.515035 22 H 2.416220 2.889195 3.402840 3.326089 3.660172 23 H 3.967795 3.887491 4.277987 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533151 2.233956 0.000000 9 O 2.931734 2.233956 4.437558 0.000000 10 C 3.629931 3.707392 3.369237 4.835496 0.000000 11 C 3.279092 4.537059 4.524264 5.164030 1.394376 12 C 2.643802 4.537058 5.164026 4.524267 2.393930 13 C 2.423470 3.707387 4.835487 3.369240 2.710997 14 H 4.407164 4.103289 3.106433 5.596160 1.102249 15 H 3.892597 5.410104 5.118187 6.109928 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503927 4.103277 5.596147 3.106428 3.801551 18 C 3.515057 3.346132 4.337048 3.472141 2.519076 19 H 4.438245 4.388772 5.339458 4.298355 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294706 21 C 4.056594 3.346130 3.472126 4.337057 1.489762 22 H 4.423929 2.758050 2.693010 4.174064 2.154473 23 H 5.078331 4.388767 4.298333 5.339468 2.118088 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172221 3.396827 3.801552 0.000000 15 H 1.099488 2.171135 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310787 2.509346 17 H 3.396826 2.172222 1.102248 4.882647 4.310788 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975331 2.118088 4.214641 4.493388 20 H 3.838162 3.395623 2.154473 4.169639 4.935369 21 C 2.494348 2.889249 2.519078 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516077 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810052 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800445 0.000000 21 C 3.983823 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493402 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126167 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066136 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000007 0.273969 8 8 0 1.885921 2.218785 0.097959 9 8 0 1.885943 -2.218773 0.097966 10 6 0 -1.370637 1.355494 0.134239 11 6 0 -2.306630 0.698368 -0.663500 12 6 0 -2.306623 -0.698392 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211802 2.441320 0.030770 15 1 0 -2.915050 1.254655 -1.390991 16 1 0 -2.915036 -1.254691 -1.390982 17 1 0 -1.211774 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130580 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130597 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200834 0.8808637 0.6754176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5606649735 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198513763E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205189 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263259 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263258 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080712 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken charges: 1 1 C 0.322702 2 C -0.205189 3 C -0.205189 4 C 0.322702 5 H 0.170621 6 H 0.170621 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C -0.080712 11 C -0.148966 12 C -0.148966 13 C -0.080712 14 H 0.138113 15 H 0.140077 16 H 0.140077 17 H 0.138113 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.107496 23 H 0.102900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034568 3 C -0.034568 4 C 0.322702 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C 0.057401 11 C -0.008889 12 C -0.008889 13 C 0.057401 18 C 0.058881 21 C 0.058881 APT charges: 1 1 C 0.322702 2 C -0.205189 3 C -0.205189 4 C 0.322702 5 H 0.170621 6 H 0.170621 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C -0.080712 11 C -0.148966 12 C -0.148966 13 C -0.080712 14 H 0.138113 15 H 0.140077 16 H 0.140077 17 H 0.138113 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.107496 23 H 0.102900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034568 3 C -0.034568 4 C 0.322702 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C 0.057401 11 C -0.008889 12 C -0.008889 13 C 0.057401 18 C 0.058881 21 C 0.058881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5640 N-N= 4.705606649735D+02 E-N=-8.432727792710D+02 KE=-4.715049185465D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 0.000 117.866 8.107 0.000 51.675 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 0.000001449 0.000000757 -0.000000802 2 6 -0.000001489 0.000001976 0.000000482 3 6 -0.000002157 -0.000002416 0.000000662 4 6 0.000000331 0.000000939 -0.000000784 5 1 0.000000477 0.000000181 -0.000000858 6 1 -0.000000036 0.000000207 0.000000266 7 8 0.000000355 0.000000033 0.000001310 8 8 -0.000000502 -0.000000011 0.000000021 9 8 -0.000000013 -0.000001239 0.000000183 10 6 0.000003546 0.000000548 -0.000000180 11 6 -0.000002453 -0.000002180 -0.000001606 12 6 -0.000001252 0.000001877 -0.000001051 13 6 0.000003376 0.000000173 -0.000000624 14 1 -0.000000372 0.000000104 0.000000213 15 1 0.000000084 -0.000000056 0.000000192 16 1 -0.000000045 -0.000000055 0.000000063 17 1 -0.000000463 -0.000000430 0.000000223 18 6 -0.000000482 -0.000000455 0.000000688 19 1 0.000000065 -0.000000060 0.000000135 20 1 0.000000170 0.000000007 -0.000000002 21 6 -0.000000514 0.000000579 0.000001455 22 1 -0.000000211 -0.000000258 0.000000110 23 1 0.000000135 -0.000000220 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002705 RMS 0.000000427 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38879 0.39482 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R9 R6 R4 D12 D10 1 -0.56835 -0.56834 0.14907 -0.13627 0.13627 R17 R12 R15 D48 D65 1 0.13099 0.13099 -0.12990 -0.11395 0.11395 RFO step: Lambda0=9.503385578D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R5 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R6 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R7 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R10 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R13 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R14 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R15 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A4 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A5 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A6 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A7 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A8 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A9 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 A10 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A11 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A12 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A13 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A14 1.73816 0.00000 0.00000 -0.00001 -0.00001 1.73816 A15 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A16 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A17 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A18 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A19 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A20 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A21 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A22 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A23 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A27 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A28 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A29 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A30 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A31 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A32 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A33 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A34 1.74183 0.00000 0.00000 0.00000 0.00000 1.74184 A35 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A36 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A37 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A38 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A39 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A42 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A43 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A44 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A45 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A46 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A47 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A48 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A49 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D2 -2.68157 0.00000 0.00000 -0.00001 -0.00001 -2.68159 D3 1.93926 0.00000 0.00000 -0.00001 -0.00001 1.93924 D4 3.12874 0.00000 0.00000 0.00001 0.00001 3.12875 D5 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D6 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D7 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D8 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.63796 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D11 1.85306 0.00000 0.00000 -0.00001 -0.00001 1.85306 D12 2.63797 0.00000 0.00000 0.00001 0.00001 2.63797 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D15 -1.85307 0.00000 0.00000 0.00001 0.00001 -1.85306 D16 1.79216 0.00000 0.00000 -0.00001 -0.00001 1.79216 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D19 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D20 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D21 -1.03615 0.00000 0.00000 -0.00001 -0.00001 -1.03615 D22 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D23 1.07162 0.00000 0.00000 -0.00001 -0.00001 1.07162 D24 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D25 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D26 -2.97994 0.00000 0.00000 0.00000 0.00000 -2.97995 D27 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D28 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D29 2.68156 0.00000 0.00000 0.00002 0.00002 2.68159 D30 -0.45710 0.00000 0.00000 0.00002 0.00002 -0.45709 D31 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D32 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D33 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D34 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13099 D35 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07162 D36 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D37 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D38 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D39 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D40 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D41 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D42 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D43 3.12316 0.00000 0.00000 -0.00001 -0.00001 3.12316 D44 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D45 -1.77605 0.00000 0.00000 0.00001 0.00001 -1.77605 D46 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D47 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D48 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D49 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D50 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D51 1.01164 0.00000 0.00000 0.00000 0.00000 1.01165 D52 3.02479 0.00000 0.00000 0.00001 0.00001 3.02479 D53 0.57384 0.00000 0.00000 0.00000 0.00000 0.57385 D54 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D55 -1.53275 0.00000 0.00000 0.00000 0.00000 -1.53274 D56 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D57 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D58 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D61 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D64 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D65 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D66 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D67 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D68 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D69 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D70 -1.01165 0.00000 0.00000 0.00001 0.00001 -1.01165 D71 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D72 1.53273 0.00000 0.00000 0.00001 0.00001 1.53274 D73 -2.73731 0.00000 0.00000 0.00001 0.00001 -2.73730 D74 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D75 -1.21992 0.00000 0.00000 0.00001 0.00001 -1.21990 D76 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D77 2.95668 0.00000 0.00000 0.00001 0.00001 2.95669 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D80 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D81 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D82 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 2.16555 0.00000 0.00000 -0.00001 -0.00001 2.16554 D85 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D86 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.403693D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R14 R(10,21) 1.4898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.124 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9862 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.4101 -DE/DX = 0.0 ! ! A6 A(1,2,10) 99.5895 -DE/DX = 0.0 ! ! A7 A(3,2,5) 125.9806 -DE/DX = 0.0 ! ! A8 A(3,2,10) 107.4393 -DE/DX = 0.0 ! ! A9 A(5,2,10) 89.6234 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9863 -DE/DX = 0.0 ! ! A11 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A12 A(2,3,13) 107.4387 -DE/DX = 0.0 ! ! A13 A(4,3,6) 120.4099 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.5894 -DE/DX = 0.0 ! ! A15 A(6,3,13) 89.6243 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.0508 -DE/DX = 0.0 ! ! A17 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A18 A(7,4,9) 116.0991 -DE/DX = 0.0 ! ! A19 A(1,7,4) 107.9173 -DE/DX = 0.0 ! ! A20 A(2,10,11) 92.7348 -DE/DX = 0.0 ! ! A21 A(2,10,14) 97.5538 -DE/DX = 0.0 ! ! A22 A(2,10,21) 99.7994 -DE/DX = 0.0 ! ! A23 A(11,10,14) 120.4823 -DE/DX = 0.0 ! ! A24 A(11,10,21) 119.6948 -DE/DX = 0.0 ! ! A25 A(14,10,21) 115.8572 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.1164 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.7678 -DE/DX = 0.0 ! ! A28 A(12,11,15) 120.3948 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.1163 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.3949 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A32 A(3,13,12) 92.7348 -DE/DX = 0.0 ! ! A33 A(3,13,17) 97.5534 -DE/DX = 0.0 ! ! A34 A(3,13,18) 99.7998 -DE/DX = 0.0 ! ! A35 A(12,13,17) 120.4824 -DE/DX = 0.0 ! ! A36 A(12,13,18) 119.6946 -DE/DX = 0.0 ! ! A37 A(17,13,18) 115.8573 -DE/DX = 0.0 ! ! A38 A(13,18,19) 107.3148 -DE/DX = 0.0 ! ! A39 A(13,18,20) 110.2461 -DE/DX = 0.0 ! ! A40 A(13,18,21) 113.5175 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2855 -DE/DX = 0.0 ! ! A42 A(19,18,21) 109.1563 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.0255 -DE/DX = 0.0 ! ! A44 A(10,21,18) 113.5175 -DE/DX = 0.0 ! ! A45 A(10,21,22) 110.246 -DE/DX = 0.0 ! ! A46 A(10,21,23) 107.3148 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.0256 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.1564 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2853 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5683 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6427 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1113 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.2638 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 26.1893 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -69.0567 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) 0.9236 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) -178.9438 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) -151.1437 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 106.1727 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) 151.1443 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0005 -DE/DX = 0.0 ! ! D14 D(5,2,3,13) -102.6831 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) -106.1728 -DE/DX = 0.0 ! ! D16 D(10,2,3,6) 102.6833 -DE/DX = 0.0 ! ! D17 D(10,2,3,13) -0.0002 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -170.6901 -DE/DX = 0.0 ! ! D19 D(1,2,10,14) 68.0694 -DE/DX = 0.0 ! ! D20 D(1,2,10,21) -49.9237 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) -59.3668 -DE/DX = 0.0 ! ! D22 D(3,2,10,14) 179.3927 -DE/DX = 0.0 ! ! D23 D(3,2,10,21) 61.3995 -DE/DX = 0.0 ! ! D24 D(5,2,10,11) 68.4955 -DE/DX = 0.0 ! ! D25 D(5,2,10,14) -52.745 -DE/DX = 0.0 ! ! D26 D(5,2,10,21) -170.7382 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 0.5681 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -179.2643 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) 153.6423 -DE/DX = 0.0 ! ! D30 D(6,3,4,9) -26.1901 -DE/DX = 0.0 ! ! D31 D(13,3,4,7) -111.1108 -DE/DX = 0.0 ! ! D32 D(13,3,4,9) 69.0569 -DE/DX = 0.0 ! ! D33 D(2,3,13,12) 59.3673 -DE/DX = 0.0 ! ! D34 D(2,3,13,17) -179.3922 -DE/DX = 0.0 ! ! D35 D(2,3,13,18) -61.399 -DE/DX = 0.0 ! ! D36 D(4,3,13,12) 170.6903 -DE/DX = 0.0 ! ! D37 D(4,3,13,17) -68.0691 -DE/DX = 0.0 ! ! D38 D(4,3,13,18) 49.9241 -DE/DX = 0.0 ! ! D39 D(6,3,13,12) -68.4952 -DE/DX = 0.0 ! ! D40 D(6,3,13,17) 52.7453 -DE/DX = 0.0 ! ! D41 D(6,3,13,18) 170.7385 -DE/DX = 0.0 ! ! D42 D(3,4,7,1) -0.9235 -DE/DX = 0.0 ! ! D43 D(9,4,7,1) 178.9441 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) 68.5493 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) -101.7604 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) 168.9675 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) -1.3422 -DE/DX = 0.0 ! ! D48 D(21,10,11,12) -34.3591 -DE/DX = 0.0 ! ! D49 D(21,10,11,15) 155.3312 -DE/DX = 0.0 ! ! D50 D(2,10,21,18) -65.9937 -DE/DX = 0.0 ! ! D51 D(2,10,21,22) 57.9629 -DE/DX = 0.0 ! ! D52 D(2,10,21,23) 173.3075 -DE/DX = 0.0 ! ! D53 D(11,10,21,18) 32.8789 -DE/DX = 0.0 ! ! D54 D(11,10,21,22) 156.8355 -DE/DX = 0.0 ! ! D55 D(11,10,21,23) -87.82 -DE/DX = 0.0 ! ! D56 D(14,10,21,18) -169.4057 -DE/DX = 0.0 ! ! D57 D(14,10,21,22) -45.4492 -DE/DX = 0.0 ! ! D58 D(14,10,21,23) 69.8954 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) -170.3472 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) 170.3473 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D63 D(11,12,13,3) -68.5496 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) -168.9674 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) 34.3593 -DE/DX = 0.0 ! ! D66 D(16,12,13,3) 101.7601 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) 1.3423 -DE/DX = 0.0 ! ! D68 D(16,12,13,18) -155.3311 -DE/DX = 0.0 ! ! D69 D(3,13,18,19) -173.3081 -DE/DX = 0.0 ! ! D70 D(3,13,18,20) -57.9634 -DE/DX = 0.0 ! ! D71 D(3,13,18,21) 65.9932 -DE/DX = 0.0 ! ! D72 D(12,13,18,19) 87.8192 -DE/DX = 0.0 ! ! D73 D(12,13,18,20) -156.8361 -DE/DX = 0.0 ! ! D74 D(12,13,18,21) -32.8796 -DE/DX = 0.0 ! ! D75 D(17,13,18,19) -69.8961 -DE/DX = 0.0 ! ! D76 D(17,13,18,20) 45.4486 -DE/DX = 0.0 ! ! D77 D(17,13,18,21) 169.4051 -DE/DX = 0.0 ! ! D78 D(13,18,21,10) 0.0004 -DE/DX = 0.0 ! ! D79 D(13,18,21,22) -124.0759 -DE/DX = 0.0 ! ! D80 D(13,18,21,23) 119.6558 -DE/DX = 0.0 ! ! D81 D(19,18,21,10) -119.6548 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 116.2689 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.0005 -DE/DX = 0.0 ! ! D84 D(20,18,21,10) 124.0768 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0005 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -116.2679 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330075 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234380 1.092579 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342147 8 O 1.220535 2.503285 3.538911 3.406718 2.931733 9 O 3.406717 3.538911 2.503286 1.220535 4.533153 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781690 2.635079 2.985507 4.181545 2.643786 12 C 4.181540 2.985503 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503910 15 H 4.492020 3.266869 3.769736 5.089073 2.896941 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056581 19 H 4.571442 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416243 4.423926 21 C 2.945066 2.833829 3.190131 3.484720 3.515035 22 H 2.416220 2.889195 3.402840 3.326089 3.660172 23 H 3.967795 3.887491 4.277987 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533151 2.233956 0.000000 9 O 2.931734 2.233956 4.437558 0.000000 10 C 3.629931 3.707392 3.369237 4.835496 0.000000 11 C 3.279092 4.537059 4.524264 5.164030 1.394376 12 C 2.643802 4.537058 5.164026 4.524267 2.393930 13 C 2.423470 3.707387 4.835487 3.369240 2.710997 14 H 4.407164 4.103289 3.106433 5.596160 1.102249 15 H 3.892597 5.410104 5.118187 6.109928 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503927 4.103277 5.596147 3.106428 3.801551 18 C 3.515057 3.346132 4.337048 3.472141 2.519076 19 H 4.438245 4.388772 5.339458 4.298355 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294706 21 C 4.056594 3.346130 3.472126 4.337057 1.489762 22 H 4.423929 2.758050 2.693010 4.174064 2.154473 23 H 5.078331 4.388767 4.298333 5.339468 2.118088 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172221 3.396827 3.801552 0.000000 15 H 1.099488 2.171135 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310787 2.509346 17 H 3.396826 2.172222 1.102248 4.882647 4.310788 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975331 2.118088 4.214641 4.493388 20 H 3.838162 3.395623 2.154473 4.169639 4.935369 21 C 2.494348 2.889249 2.519078 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516077 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810052 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800445 0.000000 21 C 3.983823 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493402 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126167 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066136 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000007 0.273969 8 8 0 1.885921 2.218785 0.097959 9 8 0 1.885943 -2.218773 0.097966 10 6 0 -1.370637 1.355494 0.134239 11 6 0 -2.306630 0.698368 -0.663500 12 6 0 -2.306623 -0.698392 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211802 2.441320 0.030770 15 1 0 -2.915050 1.254655 -1.390991 16 1 0 -2.915036 -1.254691 -1.390982 17 1 0 -1.211774 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130580 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130597 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200834 0.8808637 0.6754176 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|DD611|04-Dec-2013 |0||# opt=(calcfc,ts) freq am1 geom=connectivity||Title Card Required| |0,1|C,1.425075,1.139822,-0.238441|C,0.292066,0.705053,-1.099821|C,0.2 92076,-0.705059,-1.099822|C,1.425089,-1.139815,-0.23844|H,-0.066137,1. 346953,-1.908141|H,-0.066112,-1.346963,-1.908147|O,2.077244,0.000008,0 .273969|O,1.88592,2.218786,0.097959|O,1.885944,-2.218772,0.097966|C,-1 .370638,1.355494,0.134239|C,-2.30663,0.698367,-0.6635|C,-2.306623,-0.6 98393,-0.663495|C,-1.370623,-1.355503,0.13425|H,-1.211803,2.44132,0.03 077|H,-2.91505,1.254654,-1.390991|H,-2.915036,-1.254692,-1.390982|H,-1 .211773,-2.441327,0.03079|C,-0.965832,-0.761036,1.438914|H,-1.692804,- 1.130581,2.215573|H,0.044947,-1.14594,1.74484|C,-0.965835,0.761044,1.4 38906|H,0.044945,1.145957,1.74482|H,-1.692801,1.130596,2.215568||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0504199|RMSD=8.299e-009|RMSF=1.048 e-006|Dipole=-2.0741646,-0.000012,-0.6997993|Polar=0.,0.,0.,0.,0.,0.|P G=C01 [X(C10H10O3)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 20:49:30 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ts exo anny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.425075,1.139822,-0.238441 C,0,0.292066,0.705053,-1.099821 C,0,0.292076,-0.705059,-1.099822 C,0,1.425089,-1.139815,-0.23844 H,0,-0.066137,1.346953,-1.908141 H,0,-0.066112,-1.346963,-1.908147 O,0,2.077244,0.000008,0.273969 O,0,1.88592,2.218786,0.097959 O,0,1.885944,-2.218772,0.097966 C,0,-1.370638,1.355494,0.134239 C,0,-2.30663,0.698367,-0.6635 C,0,-2.306623,-0.698393,-0.663495 C,0,-1.370623,-1.355503,0.13425 H,0,-1.211803,2.44132,0.03077 H,0,-2.91505,1.254654,-1.390991 H,0,-2.915036,-1.254692,-1.390982 H,0,-1.211773,-2.441327,0.03079 C,0,-0.965832,-0.761036,1.438914 H,0,-1.692804,-1.130581,2.215573 H,0,0.044947,-1.14594,1.74484 C,0,-0.965835,0.761044,1.438906 H,0,0.044945,1.145957,1.74482 H,0,-1.692801,1.130596,2.215568 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4096 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.4898 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.1022 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0508 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.8498 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.0991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9862 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.4101 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 99.5895 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 125.9806 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 107.4393 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 89.6234 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9863 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 125.9806 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 107.4387 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 120.4099 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.5894 calculate D2E/DX2 analytically ! ! A15 A(6,3,13) 89.6243 calculate D2E/DX2 analytically ! ! A16 A(3,4,7) 109.0508 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 134.8499 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 116.0991 calculate D2E/DX2 analytically ! ! A19 A(1,7,4) 107.9173 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 92.7348 calculate D2E/DX2 analytically ! ! A21 A(2,10,14) 97.5538 calculate D2E/DX2 analytically ! ! A22 A(2,10,21) 99.7994 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 120.4823 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 119.6948 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 115.8572 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 118.1164 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 120.7678 calculate D2E/DX2 analytically ! ! A28 A(12,11,15) 120.3948 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 118.1163 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.3949 calculate D2E/DX2 analytically ! ! A31 A(13,12,16) 120.7679 calculate D2E/DX2 analytically ! ! A32 A(3,13,12) 92.7348 calculate D2E/DX2 analytically ! ! A33 A(3,13,17) 97.5534 calculate D2E/DX2 analytically ! ! A34 A(3,13,18) 99.7998 calculate D2E/DX2 analytically ! ! A35 A(12,13,17) 120.4824 calculate D2E/DX2 analytically ! ! A36 A(12,13,18) 119.6946 calculate D2E/DX2 analytically ! ! A37 A(17,13,18) 115.8573 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 107.3148 calculate D2E/DX2 analytically ! ! A39 A(13,18,20) 110.2461 calculate D2E/DX2 analytically ! ! A40 A(13,18,21) 113.5175 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2855 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 109.1563 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 110.0255 calculate D2E/DX2 analytically ! ! A44 A(10,21,18) 113.5175 calculate D2E/DX2 analytically ! ! A45 A(10,21,22) 110.246 calculate D2E/DX2 analytically ! ! A46 A(10,21,23) 107.3148 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.0256 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.1564 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2853 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.5683 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -153.6427 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 111.1113 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 179.2638 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 26.1893 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -69.0567 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,4) 0.9236 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,4) -178.9438 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) -151.1437 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) 106.1727 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,4) 151.1443 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,13) -102.6831 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) -106.1728 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,6) 102.6833 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,13) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -170.6901 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,14) 68.0694 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,21) -49.9237 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) -59.3668 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,14) 179.3927 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,21) 61.3995 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,11) 68.4955 calculate D2E/DX2 analytically ! ! D25 D(5,2,10,14) -52.745 calculate D2E/DX2 analytically ! ! D26 D(5,2,10,21) -170.7382 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 0.5681 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -179.2643 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,7) 153.6423 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,9) -26.1901 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,7) -111.1108 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,9) 69.0569 calculate D2E/DX2 analytically ! ! D33 D(2,3,13,12) 59.3673 calculate D2E/DX2 analytically ! ! D34 D(2,3,13,17) -179.3922 calculate D2E/DX2 analytically ! ! D35 D(2,3,13,18) -61.399 calculate D2E/DX2 analytically ! ! D36 D(4,3,13,12) 170.6903 calculate D2E/DX2 analytically ! ! D37 D(4,3,13,17) -68.0691 calculate D2E/DX2 analytically ! ! D38 D(4,3,13,18) 49.9241 calculate D2E/DX2 analytically ! ! D39 D(6,3,13,12) -68.4952 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,17) 52.7453 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,18) 170.7385 calculate D2E/DX2 analytically ! ! D42 D(3,4,7,1) -0.9235 calculate D2E/DX2 analytically ! ! D43 D(9,4,7,1) 178.9441 calculate D2E/DX2 analytically ! ! D44 D(2,10,11,12) 68.5493 calculate D2E/DX2 analytically ! ! D45 D(2,10,11,15) -101.7604 calculate D2E/DX2 analytically ! ! D46 D(14,10,11,12) 168.9675 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,15) -1.3422 calculate D2E/DX2 analytically ! ! D48 D(21,10,11,12) -34.3591 calculate D2E/DX2 analytically ! ! D49 D(21,10,11,15) 155.3312 calculate D2E/DX2 analytically ! ! D50 D(2,10,21,18) -65.9937 calculate D2E/DX2 analytically ! ! D51 D(2,10,21,22) 57.9629 calculate D2E/DX2 analytically ! ! D52 D(2,10,21,23) 173.3075 calculate D2E/DX2 analytically ! ! D53 D(11,10,21,18) 32.8789 calculate D2E/DX2 analytically ! ! D54 D(11,10,21,22) 156.8355 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,23) -87.82 calculate D2E/DX2 analytically ! ! D56 D(14,10,21,18) -169.4057 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,22) -45.4492 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,23) 69.8954 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,16) -170.3472 calculate D2E/DX2 analytically ! ! D61 D(15,11,12,13) 170.3473 calculate D2E/DX2 analytically ! ! D62 D(15,11,12,16) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(11,12,13,3) -68.5496 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,17) -168.9674 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) 34.3593 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,3) 101.7601 calculate D2E/DX2 analytically ! ! D67 D(16,12,13,17) 1.3423 calculate D2E/DX2 analytically ! ! D68 D(16,12,13,18) -155.3311 calculate D2E/DX2 analytically ! ! D69 D(3,13,18,19) -173.3081 calculate D2E/DX2 analytically ! ! D70 D(3,13,18,20) -57.9634 calculate D2E/DX2 analytically ! ! D71 D(3,13,18,21) 65.9932 calculate D2E/DX2 analytically ! ! D72 D(12,13,18,19) 87.8192 calculate D2E/DX2 analytically ! ! D73 D(12,13,18,20) -156.8361 calculate D2E/DX2 analytically ! ! D74 D(12,13,18,21) -32.8796 calculate D2E/DX2 analytically ! ! D75 D(17,13,18,19) -69.8961 calculate D2E/DX2 analytically ! ! D76 D(17,13,18,20) 45.4486 calculate D2E/DX2 analytically ! ! D77 D(17,13,18,21) 169.4051 calculate D2E/DX2 analytically ! ! D78 D(13,18,21,10) 0.0004 calculate D2E/DX2 analytically ! ! D79 D(13,18,21,22) -124.0759 calculate D2E/DX2 analytically ! ! D80 D(13,18,21,23) 119.6558 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,10) -119.6548 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 116.2689 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) 0.0005 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,10) 124.0768 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 0.0005 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -116.2679 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330075 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234380 1.092579 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342147 8 O 1.220535 2.503285 3.538911 3.406718 2.931733 9 O 3.406717 3.538911 2.503286 1.220535 4.533153 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781690 2.635079 2.985507 4.181545 2.643786 12 C 4.181540 2.985503 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503910 15 H 4.492020 3.266869 3.769736 5.089073 2.896941 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056581 19 H 4.571442 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416243 4.423926 21 C 2.945066 2.833829 3.190131 3.484720 3.515035 22 H 2.416220 2.889195 3.402840 3.326089 3.660172 23 H 3.967795 3.887491 4.277987 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533151 2.233956 0.000000 9 O 2.931734 2.233956 4.437558 0.000000 10 C 3.629931 3.707392 3.369237 4.835496 0.000000 11 C 3.279092 4.537059 4.524264 5.164030 1.394376 12 C 2.643802 4.537058 5.164026 4.524267 2.393930 13 C 2.423470 3.707387 4.835487 3.369240 2.710997 14 H 4.407164 4.103289 3.106433 5.596160 1.102249 15 H 3.892597 5.410104 5.118187 6.109928 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503927 4.103277 5.596147 3.106428 3.801551 18 C 3.515057 3.346132 4.337048 3.472141 2.519076 19 H 4.438245 4.388772 5.339458 4.298355 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294706 21 C 4.056594 3.346130 3.472126 4.337057 1.489762 22 H 4.423929 2.758050 2.693010 4.174064 2.154473 23 H 5.078331 4.388767 4.298333 5.339468 2.118088 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172221 3.396827 3.801552 0.000000 15 H 1.099488 2.171135 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310787 2.509346 17 H 3.396826 2.172222 1.102248 4.882647 4.310788 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975331 2.118088 4.214641 4.493388 20 H 3.838162 3.395623 2.154473 4.169639 4.935369 21 C 2.494348 2.889249 2.519078 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516077 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810052 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800445 0.000000 21 C 3.983823 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493402 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126167 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066136 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000007 0.273969 8 8 0 1.885921 2.218785 0.097959 9 8 0 1.885943 -2.218773 0.097966 10 6 0 -1.370637 1.355494 0.134239 11 6 0 -2.306630 0.698368 -0.663500 12 6 0 -2.306623 -0.698392 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211802 2.441320 0.030770 15 1 0 -2.915050 1.254655 -1.390991 16 1 0 -2.915036 -1.254691 -1.390982 17 1 0 -1.211774 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130580 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130597 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200834 0.8808637 0.6754176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5606649735 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\KM\ts exo anny.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=915788. 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(RAM1) = -0.504198513731E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205189 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263259 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263258 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080712 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken charges: 1 1 C 0.322702 2 C -0.205189 3 C -0.205189 4 C 0.322702 5 H 0.170621 6 H 0.170621 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C -0.080712 11 C -0.148966 12 C -0.148966 13 C -0.080712 14 H 0.138113 15 H 0.140077 16 H 0.140077 17 H 0.138113 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.107496 23 H 0.102900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034568 3 C -0.034568 4 C 0.322702 7 O -0.264537 8 O -0.263259 9 O -0.263258 10 C 0.057401 11 C -0.008889 12 C -0.008889 13 C 0.057401 18 C 0.058881 21 C 0.058881 APT charges: 1 1 C 1.154995 2 C -0.136076 3 C -0.136076 4 C 1.154996 5 H 0.094449 6 H 0.094450 7 O -0.819600 8 O -0.718155 9 O -0.718156 10 C -0.119435 11 C -0.157083 12 C -0.157085 13 C -0.119433 14 H 0.098364 15 H 0.140653 16 H 0.140653 17 H 0.098364 18 C -0.063176 19 H 0.058142 20 H 0.057113 21 C -0.063176 22 H 0.057113 23 H 0.058142 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154995 2 C -0.041627 3 C -0.041626 4 C 1.154996 7 O -0.819600 8 O -0.718155 9 O -0.718156 10 C -0.021071 11 C -0.016431 12 C -0.016432 13 C -0.021069 18 C 0.052078 21 C 0.052079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5640 N-N= 4.705606649735D+02 E-N=-8.432727792778D+02 KE=-4.715049185390D+01 Exact polarizability: 112.809 0.000 122.737 7.069 0.000 70.264 Approx polarizability: 87.613 0.000 117.866 8.107 0.000 51.675 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 --- -812.2137 -1.4339 -1.3564 -0.0047 0.2123 1.0260 Low frequencies --- 2.0914 60.8532 123.8680 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3331526 16.5308051 8.9835245 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 -- -812.2137 60.8532 123.8680 Red. masses -- 7.0434 4.4894 7.1641 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.8876 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 2 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 3 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 4 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 5 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 6 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 9 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 10 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 11 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 12 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 13 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 14 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 15 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 16 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 18 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 19 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 20 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 21 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 22 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 23 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 4 5 6 A A A Frequencies -- 139.2161 167.4964 218.9209 Red. masses -- 8.3667 14.3970 4.4339 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3659 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 2 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 4 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 5 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 8 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 9 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 10 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 11 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 12 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 13 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 14 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 15 1 -0.05 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 16 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 18 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 19 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 20 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 21 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 22 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 23 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7624 257.8366 359.4516 Red. masses -- 3.8326 1.9110 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3482 0.1317 2.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 2 6 0.04 0.00 0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 3 6 0.04 0.00 0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 4 6 0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 5 1 0.04 0.00 0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 6 1 0.04 0.00 0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 7 8 0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 0.06 -0.02 0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 9 8 0.06 0.02 0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 6 -0.07 0.00 -0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 11 6 -0.22 0.00 0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 12 6 -0.22 0.00 0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 13 6 -0.07 0.00 -0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 14 1 -0.09 0.00 -0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 15 1 -0.39 0.00 0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 16 1 -0.39 0.00 0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 17 1 -0.09 0.00 -0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 18 6 0.13 0.00 -0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 19 1 0.23 0.01 -0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 20 1 0.15 -0.01 -0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 21 6 0.13 0.00 -0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 22 1 0.15 0.01 -0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 23 1 0.23 -0.01 -0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6284 446.5965 500.8207 Red. masses -- 11.0337 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5836 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 2 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 3 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 4 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 5 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 6 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 7 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 8 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 9 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 10 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 11 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 12 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 13 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 14 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 15 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 16 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 17 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 18 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 19 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 20 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 21 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 22 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 23 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 13 14 15 A A A Frequencies -- 554.9221 581.9289 601.5122 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4603 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 2 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 3 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 4 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 5 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 6 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 8 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 9 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 10 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 11 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 12 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 13 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 15 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 16 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 17 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 18 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 19 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 20 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 21 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 22 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 23 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 16 17 18 A A A Frequencies -- 674.2425 698.0960 734.5346 Red. masses -- 6.7830 12.1763 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2675 0.8737 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 2 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 3 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 4 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 5 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 6 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 7 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 8 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 9 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 10 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 11 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 12 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 13 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 14 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 15 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 16 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 17 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 18 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 19 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 20 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 22 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 23 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5551 802.3457 819.7754 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5756 72.0884 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 3 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 4 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 5 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 6 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 11 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 12 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 13 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 15 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 16 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 17 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 18 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 19 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 20 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 21 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 22 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 23 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 22 23 24 A A A Frequencies -- 877.5882 891.9327 971.0817 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6377 1.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 4 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 5 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 6 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 11 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 12 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 13 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 14 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 15 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 16 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 17 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 18 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 19 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 20 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 21 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 22 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 23 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7615 984.8503 996.8607 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7324 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 3 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 4 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 5 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 6 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 7 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 11 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 12 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 13 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 14 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 15 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 16 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 17 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 18 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 19 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 20 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 21 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 22 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 23 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1439 1063.8572 1068.9970 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0560 1.9135 19.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 2 6 0.00 0.00 0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 3 6 0.00 0.00 -0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 4 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 5 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 6 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 7 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 10 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 11 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 12 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 13 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 14 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 15 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 16 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 17 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 18 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 19 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 20 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 21 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 22 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 23 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9806 1099.5874 1101.8428 Red. masses -- 1.1732 5.1431 1.6994 Frc consts -- 0.8303 3.6638 1.2156 IR Inten -- 3.2126 2.8588 9.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 2 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 3 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 4 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 5 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 6 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 7 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 8 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 9 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 10 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 13 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 14 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 15 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 16 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 17 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 18 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 19 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 20 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 21 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 22 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 23 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6184 1167.5002 1182.3581 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3469 3.2306 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 6 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 11 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 12 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 13 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 14 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 15 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 16 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 17 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 18 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 19 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 20 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 21 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 22 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 23 1 -0.09 0.38 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 37 38 39 A A A Frequencies -- 1198.7006 1203.0930 1208.2691 Red. masses -- 1.4775 1.5013 2.0275 Frc consts -- 1.2508 1.2803 1.7440 IR Inten -- 92.0342 0.8586 162.7220 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 2 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 3 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 4 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 5 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 6 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 7 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 11 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 12 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 13 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 14 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 15 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 16 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 17 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 18 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 19 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 20 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 21 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 23 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7587 1303.9946 1335.8899 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 5 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 6 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 11 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 12 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 13 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 14 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 15 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 16 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 17 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 18 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 19 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 20 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 21 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 22 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 23 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5416 1401.5424 1409.4251 Red. masses -- 8.1498 1.1166 3.5020 Frc consts -- 9.2980 1.2923 4.0987 IR Inten -- 220.4125 5.3843 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 7 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 11 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 13 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 14 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 15 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 17 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 18 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 19 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 20 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 21 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 22 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 23 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 46 47 48 A A A Frequencies -- 1415.1989 1442.3976 1470.7294 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7143 IR Inten -- 3.2349 2.8754 95.6551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 4 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.03 5 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 6 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 7 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 11 6 -0.01 0.01 -0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 12 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 13 6 0.00 -0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 14 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 15 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 16 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 17 1 0.00 -0.01 0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 18 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 0.01 -0.06 19 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 20 1 0.23 0.24 -0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 21 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 22 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 23 1 -0.35 -0.25 -0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 49 50 51 A A A Frequencies -- 1544.1344 1665.6971 1691.7651 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6716 14.1494 IR Inten -- 1.9070 14.3372 17.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 6 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 11 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 12 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 13 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 14 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 15 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 16 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 17 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 18 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 19 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 20 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 21 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 22 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 23 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6490 2176.0261 2980.7291 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3453 202.3336 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 4 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 9 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 20 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 23 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 55 56 57 A A A Frequencies -- 3003.4039 3071.9405 3073.1774 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7112 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 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 1 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 0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 19 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 20 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 -0.49 0.18 -0.13 21 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 22 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.17 0.13 23 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 58 59 60 A A A Frequencies -- 3165.2098 3166.3771 3186.6590 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6911 4.6761 32.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 13 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 14 1 0.10 0.69 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 15 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 16 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 17 1 -0.10 0.68 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8594 3224.5022 3230.5982 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2441 46.3261 82.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 6 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.194982048.831452672.03752 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.55 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.05 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.05 1876.16 1922.05 2002.12 2016.50 2027.85 2036.15 2075.29 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.03 4555.70 4584.89 4599.56 4639.33 4648.10 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165076D-68 -68.782317 -158.377137 Total V=0 0.281769D+17 16.449893 37.877279 Vib (Bot) 0.173514D-82 -82.760666 -190.563475 Vib (Bot) 1 0.339312D+01 0.530599 1.221750 Vib (Bot) 2 0.164830D+01 0.217036 0.499744 Vib (Bot) 3 0.146088D+01 0.164616 0.379042 Vib (Bot) 4 0.120414D+01 0.080678 0.185768 Vib (Bot) 5 0.903948D+00 -0.043857 -0.100984 Vib (Bot) 6 0.837206D+00 -0.077168 -0.177685 Vib (Bot) 7 0.754112D+00 -0.122564 -0.282214 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673141 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777858 Vib (Bot) 10 0.385046D+00 -0.414488 -0.954393 Vib (Bot) 11 0.327928D+00 -0.484221 -1.114960 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267754 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341891 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296172D+03 2.471544 5.690941 Vib (V=0) 1 0.392976D+01 0.594366 1.368579 Vib (V=0) 2 0.222247D+01 0.346835 0.798618 Vib (V=0) 3 0.204408D+01 0.310498 0.714948 Vib (V=0) 4 0.180383D+01 0.256194 0.589909 Vib (V=0) 5 0.153302D+01 0.185547 0.427237 Vib (V=0) 6 0.147515D+01 0.168836 0.388758 Vib (V=0) 7 0.140481D+01 0.147618 0.339904 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001449 0.000000755 -0.000000801 2 6 -0.000001492 0.000001975 0.000000483 3 6 -0.000002158 -0.000002415 0.000000663 4 6 0.000000331 0.000000941 -0.000000784 5 1 0.000000478 0.000000181 -0.000000859 6 1 -0.000000036 0.000000207 0.000000266 7 8 0.000000356 0.000000033 0.000001307 8 8 -0.000000501 -0.000000010 0.000000021 9 8 -0.000000012 -0.000001241 0.000000183 10 6 0.000003546 0.000000548 -0.000000180 11 6 -0.000002453 -0.000002180 -0.000001607 12 6 -0.000001251 0.000001877 -0.000001052 13 6 0.000003375 0.000000172 -0.000000623 14 1 -0.000000372 0.000000104 0.000000213 15 1 0.000000084 -0.000000056 0.000000192 16 1 -0.000000044 -0.000000054 0.000000063 17 1 -0.000000463 -0.000000430 0.000000222 18 6 -0.000000482 -0.000000455 0.000000688 19 1 0.000000065 -0.000000060 0.000000135 20 1 0.000000170 0.000000007 -0.000000002 21 6 -0.000000514 0.000000579 0.000001455 22 1 -0.000000212 -0.000000258 0.000000110 23 1 0.000000135 -0.000000220 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002704 RMS 0.000000427 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38879 0.39482 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R9 R6 R4 D12 D10 1 -0.56835 -0.56834 0.14907 -0.13627 0.13627 R17 R12 R15 D48 D65 1 0.13099 0.13099 -0.12990 -0.11395 0.11395 Angle between quadratic step and forces= 86.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R5 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R6 4.10143 0.00000 0.00000 0.00002 0.00002 4.10145 R7 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R8 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R9 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R10 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R13 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R14 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R15 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A4 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A5 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A6 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A7 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A8 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A9 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 A10 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A11 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A12 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A13 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A14 1.73816 0.00000 0.00000 -0.00001 -0.00001 1.73816 A15 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A16 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A17 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A18 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A19 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A20 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A21 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A22 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A23 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A26 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A27 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A28 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A29 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A30 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A31 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A32 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A33 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A34 1.74183 0.00000 0.00000 0.00000 0.00000 1.74184 A35 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A36 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A37 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A38 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A39 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A40 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A41 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A42 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A43 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A44 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A45 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A46 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A47 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A48 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A49 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 D1 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D2 -2.68157 0.00000 0.00000 -0.00001 -0.00001 -2.68159 D3 1.93926 0.00000 0.00000 -0.00001 -0.00001 1.93924 D4 3.12874 0.00000 0.00000 0.00001 0.00001 3.12875 D5 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D6 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D7 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D8 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.63796 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D11 1.85306 0.00000 0.00000 -0.00001 -0.00001 1.85306 D12 2.63797 0.00000 0.00000 0.00001 0.00001 2.63797 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D15 -1.85307 0.00000 0.00000 0.00001 0.00001 -1.85306 D16 1.79216 0.00000 0.00000 -0.00001 -0.00001 1.79216 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D19 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D20 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D21 -1.03615 0.00000 0.00000 -0.00001 -0.00001 -1.03615 D22 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D23 1.07162 0.00000 0.00000 -0.00001 -0.00001 1.07162 D24 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D25 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D26 -2.97994 0.00000 0.00000 0.00000 0.00000 -2.97995 D27 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D28 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D29 2.68156 0.00000 0.00000 0.00002 0.00002 2.68159 D30 -0.45710 0.00000 0.00000 0.00002 0.00002 -0.45709 D31 -1.93925 0.00000 0.00000 0.00001 0.00001 -1.93924 D32 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D33 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D34 -3.13098 0.00000 0.00000 0.00000 0.00000 -3.13099 D35 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07162 D36 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D37 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D38 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D39 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D40 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D41 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D42 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D43 3.12316 0.00000 0.00000 -0.00001 -0.00001 3.12316 D44 1.19641 0.00000 0.00000 0.00001 0.00001 1.19642 D45 -1.77605 0.00000 0.00000 0.00001 0.00001 -1.77605 D46 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D47 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D48 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D49 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D50 -1.15181 0.00000 0.00000 0.00001 0.00001 -1.15180 D51 1.01164 0.00000 0.00000 0.00000 0.00000 1.01165 D52 3.02479 0.00000 0.00000 0.00001 0.00001 3.02479 D53 0.57384 0.00000 0.00000 0.00000 0.00000 0.57385 D54 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D55 -1.53275 0.00000 0.00000 0.00000 0.00000 -1.53274 D56 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D57 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D58 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D61 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D64 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D65 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D66 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D67 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D68 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D69 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D70 -1.01165 0.00000 0.00000 0.00001 0.00001 -1.01165 D71 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D72 1.53273 0.00000 0.00000 0.00001 0.00001 1.53274 D73 -2.73731 0.00000 0.00000 0.00001 0.00001 -2.73730 D74 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D75 -1.21992 0.00000 0.00000 0.00001 0.00001 -1.21990 D76 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D77 2.95668 0.00000 0.00000 0.00001 0.00001 2.95669 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D80 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D81 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D82 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 2.16555 0.00000 0.00000 -0.00001 -0.00001 2.16554 D85 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D86 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.390869D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R14 R(10,21) 1.4898 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R19 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R22 R(18,20) 1.124 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R24 R(21,22) 1.124 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9862 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.4101 -DE/DX = 0.0 ! ! A6 A(1,2,10) 99.5895 -DE/DX = 0.0 ! ! A7 A(3,2,5) 125.9806 -DE/DX = 0.0 ! ! A8 A(3,2,10) 107.4393 -DE/DX = 0.0 ! ! A9 A(5,2,10) 89.6234 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9863 -DE/DX = 0.0 ! ! A11 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A12 A(2,3,13) 107.4387 -DE/DX = 0.0 ! ! A13 A(4,3,6) 120.4099 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.5894 -DE/DX = 0.0 ! ! A15 A(6,3,13) 89.6243 -DE/DX = 0.0 ! ! A16 A(3,4,7) 109.0508 -DE/DX = 0.0 ! ! A17 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A18 A(7,4,9) 116.0991 -DE/DX = 0.0 ! ! A19 A(1,7,4) 107.9173 -DE/DX = 0.0 ! ! A20 A(2,10,11) 92.7348 -DE/DX = 0.0 ! ! A21 A(2,10,14) 97.5538 -DE/DX = 0.0 ! ! A22 A(2,10,21) 99.7994 -DE/DX = 0.0 ! ! A23 A(11,10,14) 120.4823 -DE/DX = 0.0 ! ! A24 A(11,10,21) 119.6948 -DE/DX = 0.0 ! ! A25 A(14,10,21) 115.8572 -DE/DX = 0.0 ! ! A26 A(10,11,12) 118.1164 -DE/DX = 0.0 ! ! A27 A(10,11,15) 120.7678 -DE/DX = 0.0 ! ! A28 A(12,11,15) 120.3948 -DE/DX = 0.0 ! ! A29 A(11,12,13) 118.1163 -DE/DX = 0.0 ! ! A30 A(11,12,16) 120.3949 -DE/DX = 0.0 ! ! A31 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A32 A(3,13,12) 92.7348 -DE/DX = 0.0 ! ! A33 A(3,13,17) 97.5534 -DE/DX = 0.0 ! ! A34 A(3,13,18) 99.7998 -DE/DX = 0.0 ! ! A35 A(12,13,17) 120.4824 -DE/DX = 0.0 ! ! A36 A(12,13,18) 119.6946 -DE/DX = 0.0 ! ! A37 A(17,13,18) 115.8573 -DE/DX = 0.0 ! ! A38 A(13,18,19) 107.3148 -DE/DX = 0.0 ! ! A39 A(13,18,20) 110.2461 -DE/DX = 0.0 ! ! A40 A(13,18,21) 113.5175 -DE/DX = 0.0 ! ! A41 A(19,18,20) 106.2855 -DE/DX = 0.0 ! ! A42 A(19,18,21) 109.1563 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.0255 -DE/DX = 0.0 ! ! A44 A(10,21,18) 113.5175 -DE/DX = 0.0 ! ! A45 A(10,21,22) 110.246 -DE/DX = 0.0 ! ! A46 A(10,21,23) 107.3148 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.0256 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.1564 -DE/DX = 0.0 ! ! A49 A(22,21,23) 106.2853 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5683 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6427 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1113 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 179.2638 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 26.1893 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -69.0567 -DE/DX = 0.0 ! ! D7 D(2,1,7,4) 0.9236 -DE/DX = 0.0 ! ! D8 D(8,1,7,4) -178.9438 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) -151.1437 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) 106.1727 -DE/DX = 0.0 ! ! D12 D(5,2,3,4) 151.1443 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0005 -DE/DX = 0.0 ! ! D14 D(5,2,3,13) -102.6831 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) -106.1728 -DE/DX = 0.0 ! ! D16 D(10,2,3,6) 102.6833 -DE/DX = 0.0 ! ! D17 D(10,2,3,13) -0.0002 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -170.6901 -DE/DX = 0.0 ! ! D19 D(1,2,10,14) 68.0694 -DE/DX = 0.0 ! ! D20 D(1,2,10,21) -49.9237 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) -59.3668 -DE/DX = 0.0 ! ! D22 D(3,2,10,14) 179.3927 -DE/DX = 0.0 ! ! D23 D(3,2,10,21) 61.3995 -DE/DX = 0.0 ! ! D24 D(5,2,10,11) 68.4955 -DE/DX = 0.0 ! ! D25 D(5,2,10,14) -52.745 -DE/DX = 0.0 ! ! D26 D(5,2,10,21) -170.7382 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 0.5681 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -179.2643 -DE/DX = 0.0 ! ! D29 D(6,3,4,7) 153.6423 -DE/DX = 0.0 ! ! D30 D(6,3,4,9) -26.1901 -DE/DX = 0.0 ! ! D31 D(13,3,4,7) -111.1108 -DE/DX = 0.0 ! ! D32 D(13,3,4,9) 69.0569 -DE/DX = 0.0 ! ! D33 D(2,3,13,12) 59.3673 -DE/DX = 0.0 ! ! D34 D(2,3,13,17) -179.3922 -DE/DX = 0.0 ! ! D35 D(2,3,13,18) -61.399 -DE/DX = 0.0 ! ! D36 D(4,3,13,12) 170.6903 -DE/DX = 0.0 ! ! D37 D(4,3,13,17) -68.0691 -DE/DX = 0.0 ! ! D38 D(4,3,13,18) 49.9241 -DE/DX = 0.0 ! ! D39 D(6,3,13,12) -68.4952 -DE/DX = 0.0 ! ! D40 D(6,3,13,17) 52.7453 -DE/DX = 0.0 ! ! D41 D(6,3,13,18) 170.7385 -DE/DX = 0.0 ! ! D42 D(3,4,7,1) -0.9235 -DE/DX = 0.0 ! ! D43 D(9,4,7,1) 178.9441 -DE/DX = 0.0 ! ! D44 D(2,10,11,12) 68.5493 -DE/DX = 0.0 ! ! D45 D(2,10,11,15) -101.7604 -DE/DX = 0.0 ! ! D46 D(14,10,11,12) 168.9675 -DE/DX = 0.0 ! ! D47 D(14,10,11,15) -1.3422 -DE/DX = 0.0 ! ! D48 D(21,10,11,12) -34.3591 -DE/DX = 0.0 ! ! D49 D(21,10,11,15) 155.3312 -DE/DX = 0.0 ! ! D50 D(2,10,21,18) -65.9937 -DE/DX = 0.0 ! ! D51 D(2,10,21,22) 57.9629 -DE/DX = 0.0 ! ! D52 D(2,10,21,23) 173.3075 -DE/DX = 0.0 ! ! D53 D(11,10,21,18) 32.8789 -DE/DX = 0.0 ! ! D54 D(11,10,21,22) 156.8355 -DE/DX = 0.0 ! ! D55 D(11,10,21,23) -87.82 -DE/DX = 0.0 ! ! D56 D(14,10,21,18) -169.4057 -DE/DX = 0.0 ! ! D57 D(14,10,21,22) -45.4492 -DE/DX = 0.0 ! ! D58 D(14,10,21,23) 69.8954 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D60 D(10,11,12,16) -170.3472 -DE/DX = 0.0 ! ! D61 D(15,11,12,13) 170.3473 -DE/DX = 0.0 ! ! D62 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D63 D(11,12,13,3) -68.5496 -DE/DX = 0.0 ! ! D64 D(11,12,13,17) -168.9674 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) 34.3593 -DE/DX = 0.0 ! ! D66 D(16,12,13,3) 101.7601 -DE/DX = 0.0 ! ! D67 D(16,12,13,17) 1.3423 -DE/DX = 0.0 ! ! D68 D(16,12,13,18) -155.3311 -DE/DX = 0.0 ! ! D69 D(3,13,18,19) -173.3081 -DE/DX = 0.0 ! ! D70 D(3,13,18,20) -57.9634 -DE/DX = 0.0 ! ! D71 D(3,13,18,21) 65.9932 -DE/DX = 0.0 ! ! D72 D(12,13,18,19) 87.8192 -DE/DX = 0.0 ! ! D73 D(12,13,18,20) -156.8361 -DE/DX = 0.0 ! ! D74 D(12,13,18,21) -32.8796 -DE/DX = 0.0 ! ! D75 D(17,13,18,19) -69.8961 -DE/DX = 0.0 ! ! D76 D(17,13,18,20) 45.4486 -DE/DX = 0.0 ! ! D77 D(17,13,18,21) 169.4051 -DE/DX = 0.0 ! ! D78 D(13,18,21,10) 0.0004 -DE/DX = 0.0 ! ! D79 D(13,18,21,22) -124.0759 -DE/DX = 0.0 ! ! D80 D(13,18,21,23) 119.6558 -DE/DX = 0.0 ! ! D81 D(19,18,21,10) -119.6548 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 116.2689 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) 0.0005 -DE/DX = 0.0 ! ! D84 D(20,18,21,10) 124.0768 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 0.0005 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -116.2679 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C10H10O3|DD611|04-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.425075,1.139822,-0.238441|C,0.292066,0.7050 53,-1.099821|C,0.292076,-0.705059,-1.099822|C,1.425089,-1.139815,-0.23 844|H,-0.066137,1.346953,-1.908141|H,-0.066112,-1.346963,-1.908147|O,2 .077244,0.000008,0.273969|O,1.88592,2.218786,0.097959|O,1.885944,-2.21 8772,0.097966|C,-1.370638,1.355494,0.134239|C,-2.30663,0.698367,-0.663 5|C,-2.306623,-0.698393,-0.663495|C,-1.370623,-1.355503,0.13425|H,-1.2 11803,2.44132,0.03077|H,-2.91505,1.254654,-1.390991|H,-2.915036,-1.254 692,-1.390982|H,-1.211773,-2.441327,0.03079|C,-0.965832,-0.761036,1.43 8914|H,-1.692804,-1.130581,2.215573|H,0.044947,-1.14594,1.74484|C,-0.9 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 20:49:37 2013.