Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10752. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\endo_ ts_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08626 0.04792 0. C -1.08768 2.76126 -0.00081 C -2.17718 0.6325 -0.86525 H -2.11481 0.24628 -1.8994 H -3.15049 0.26677 -0.47298 C -2.17772 2.17507 -0.86597 H -2.11513 2.56038 -1.90046 H -3.1515 2.54049 -0.47455 H -0.93349 3.8346 -0.10347 H -0.93155 -1.02548 -0.10158 C 0.52614 2.10375 -1.24753 H 0.19848 2.81822 -1.97825 C 0.52614 0.70442 -1.24674 H 0.19925 -0.01055 -1.97739 O 1.65264 2.56882 -0.53567 O 1.65306 0.24031 -0.53466 C 2.30763 1.4049 0.03683 H 2.14131 1.40539 1.12201 H 3.35318 1.40494 -0.29568 C -0.69718 2.10915 1.16094 H -0.2356 2.65504 1.97848 C -0.69657 0.70118 1.16147 H -0.23465 0.15626 1.97945 Add virtual bond connecting atoms C11 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.1413 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.1427 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5426 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3993 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0733 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.408 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 115.509 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 95.2607 calculate D2E/DX2 analytically ! ! A3 A(3,1,22) 119.9961 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 98.0983 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 120.1208 calculate D2E/DX2 analytically ! ! A6 A(13,1,22) 97.5544 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5125 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 95.2328 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 120.009 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 98.1015 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 120.1279 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 97.5223 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 111.0959 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.6413 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.8073 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.3429 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.4194 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.2056 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 112.8088 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 111.0941 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 107.6429 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 110.4196 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 109.206 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 105.3409 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 87.8185 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 107.8507 calculate D2E/DX2 analytically ! ! A27 A(2,11,15) 101.9215 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 131.7677 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 111.5757 calculate D2E/DX2 analytically ! ! A30 A(13,11,15) 109.2212 calculate D2E/DX2 analytically ! ! A31 A(1,13,11) 107.8731 calculate D2E/DX2 analytically ! ! A32 A(1,13,14) 87.8673 calculate D2E/DX2 analytically ! ! A33 A(1,13,16) 101.9256 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 131.7423 calculate D2E/DX2 analytically ! ! A35 A(11,13,16) 109.2132 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 111.5658 calculate D2E/DX2 analytically ! ! A37 A(11,15,17) 107.1307 calculate D2E/DX2 analytically ! ! A38 A(13,16,17) 107.1301 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 106.4973 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 108.7107 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.0666 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 108.7159 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 108.0673 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 116.3555 calculate D2E/DX2 analytically ! ! A45 A(2,20,21) 120.8897 calculate D2E/DX2 analytically ! ! A46 A(2,20,22) 118.0443 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 120.1447 calculate D2E/DX2 analytically ! ! A48 A(1,22,20) 118.0394 calculate D2E/DX2 analytically ! ! A49 A(1,22,23) 120.8901 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 120.1482 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -45.0897 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 69.7627 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -169.6934 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 56.4873 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 171.3396 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -68.1164 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 158.3514 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -86.7962 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 33.7477 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 63.9922 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -69.4813 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 178.9219 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -179.2684 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) 47.2581 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,16) -64.3388 calculate D2E/DX2 analytically ! ! D16 D(22,1,13,11) -57.2503 calculate D2E/DX2 analytically ! ! D17 D(22,1,13,14) 169.2762 calculate D2E/DX2 analytically ! ! D18 D(22,1,13,16) 57.6793 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,20) -35.4566 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,23) 155.5188 calculate D2E/DX2 analytically ! ! D21 D(10,1,22,20) 169.0675 calculate D2E/DX2 analytically ! ! D22 D(10,1,22,23) 0.0429 calculate D2E/DX2 analytically ! ! D23 D(13,1,22,20) 65.1083 calculate D2E/DX2 analytically ! ! D24 D(13,1,22,23) -103.9163 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 169.6791 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 45.0754 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -69.7746 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 68.1119 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -56.4917 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -171.3417 calculate D2E/DX2 analytically ! ! D31 D(20,2,6,3) -33.7004 calculate D2E/DX2 analytically ! ! D32 D(20,2,6,7) -158.3041 calculate D2E/DX2 analytically ! ! D33 D(20,2,6,8) 86.846 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 69.4945 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -63.9808 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,15) -178.909 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) -47.2432 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 179.2815 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,15) 64.3532 calculate D2E/DX2 analytically ! ! D40 D(20,2,11,12) -169.2615 calculate D2E/DX2 analytically ! ! D41 D(20,2,11,13) 57.2632 calculate D2E/DX2 analytically ! ! D42 D(20,2,11,15) -57.6651 calculate D2E/DX2 analytically ! ! D43 D(6,2,20,21) -155.5461 calculate D2E/DX2 analytically ! ! D44 D(6,2,20,22) 35.4241 calculate D2E/DX2 analytically ! ! D45 D(9,2,20,21) -0.0064 calculate D2E/DX2 analytically ! ! D46 D(9,2,20,22) -169.0362 calculate D2E/DX2 analytically ! ! D47 D(11,2,20,21) 103.9384 calculate D2E/DX2 analytically ! ! D48 D(11,2,20,22) -65.0914 calculate D2E/DX2 analytically ! ! D49 D(1,3,6,2) -0.0267 calculate D2E/DX2 analytically ! ! D50 D(1,3,6,7) 124.9449 calculate D2E/DX2 analytically ! ! D51 D(1,3,6,8) -119.6747 calculate D2E/DX2 analytically ! ! D52 D(4,3,6,2) -124.9995 calculate D2E/DX2 analytically ! ! D53 D(4,3,6,7) -0.0278 calculate D2E/DX2 analytically ! ! D54 D(4,3,6,8) 115.3526 calculate D2E/DX2 analytically ! ! D55 D(5,3,6,2) 119.6181 calculate D2E/DX2 analytically ! ! D56 D(5,3,6,7) -115.4103 calculate D2E/DX2 analytically ! ! D57 D(5,3,6,8) -0.0299 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) -0.0081 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,14) 103.6033 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,16) -110.0256 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,1) -103.5406 calculate D2E/DX2 analytically ! ! D62 D(12,11,13,14) 0.0709 calculate D2E/DX2 analytically ! ! D63 D(12,11,13,16) 146.4419 calculate D2E/DX2 analytically ! ! D64 D(15,11,13,1) 109.9975 calculate D2E/DX2 analytically ! ! D65 D(15,11,13,14) -146.3911 calculate D2E/DX2 analytically ! ! D66 D(15,11,13,16) -0.02 calculate D2E/DX2 analytically ! ! D67 D(2,11,15,17) 108.4043 calculate D2E/DX2 analytically ! ! D68 D(12,11,15,17) -159.2085 calculate D2E/DX2 analytically ! ! D69 D(13,11,15,17) -5.5119 calculate D2E/DX2 analytically ! ! D70 D(1,13,16,17) -108.3964 calculate D2E/DX2 analytically ! ! D71 D(11,13,16,17) 5.5438 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 159.1634 calculate D2E/DX2 analytically ! ! D73 D(11,15,17,16) 8.7383 calculate D2E/DX2 analytically ! ! D74 D(11,15,17,18) -108.2386 calculate D2E/DX2 analytically ! ! D75 D(11,15,17,19) 124.6403 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,15) -8.7501 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,18) 108.2234 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,19) -124.6517 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,1) 0.0135 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,23) 169.1226 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,1) -169.1011 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.008 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 -1.086262 0.047923 0.000000 2 6 0 -1.087680 2.761256 -0.000807 3 6 0 -2.177177 0.632504 -0.865247 4 1 0 -2.114810 0.246279 -1.899400 5 1 0 -3.150486 0.266774 -0.472976 6 6 0 -2.177725 2.175072 -0.865972 7 1 0 -2.115129 2.560375 -1.900464 8 1 0 -3.151499 2.540487 -0.474552 9 1 0 -0.933494 3.834595 -0.103474 10 1 0 -0.931547 -1.025476 -0.101582 11 6 0 0.526136 2.103754 -1.247528 12 1 0 0.198481 2.818216 -1.978249 13 6 0 0.526143 0.704417 -1.246741 14 1 0 0.199252 -0.010554 -1.977391 15 8 0 1.652641 2.568815 -0.535670 16 8 0 1.653058 0.240314 -0.534655 17 6 0 2.307629 1.404897 0.036827 18 1 0 2.141306 1.405390 1.122013 19 1 0 3.353182 1.404939 -0.295681 20 6 0 -0.697185 2.109150 1.160936 21 1 0 -0.235601 2.655044 1.978483 22 6 0 -0.696570 0.701182 1.161467 23 1 0 -0.234647 0.156259 1.979449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713333 0.000000 3 C 1.510127 2.542803 0.000000 4 H 2.169096 3.314327 1.105682 0.000000 5 H 2.128996 3.271170 1.111290 1.762876 0.000000 6 C 2.542826 1.510073 1.542568 2.189104 2.177685 7 H 3.314023 2.169032 2.189112 2.314096 2.893146 8 H 3.271587 2.128972 2.177693 2.892802 2.273714 9 H 3.791165 1.089206 3.518584 4.182926 4.216744 10 H 1.089239 3.791289 2.209904 2.499924 2.594520 11 C 2.895271 2.142668 3.101389 3.293895 4.182341 12 H 3.638483 2.359604 3.414654 3.460114 4.471161 13 C 2.141307 2.896094 2.731053 2.758711 3.782571 14 H 2.359246 3.639507 2.701445 2.329577 3.682515 15 O 3.760775 2.798655 4.304117 4.631158 5.326664 16 O 2.797632 3.761886 3.864428 4.007417 4.804013 17 C 3.655302 3.656398 4.639376 4.964810 5.598772 18 H 3.676795 3.677696 4.816207 5.346681 5.643004 19 H 4.651622 4.652720 5.613015 5.814924 6.604888 20 C 2.397459 1.388299 2.911405 3.853000 3.476018 21 H 3.381582 2.157524 3.993393 4.936755 4.495558 22 C 1.388385 2.397447 2.510873 3.404005 2.980238 23 H 2.157592 3.381581 3.477431 4.311448 3.811656 6 7 8 9 10 6 C 0.000000 7 H 1.105690 0.000000 8 H 1.111294 1.762862 0.000000 9 H 2.209871 2.499814 2.594602 0.000000 10 H 3.518630 4.182723 4.217035 4.860072 0.000000 11 C 2.731581 2.758824 3.783283 2.536768 3.637322 12 H 2.701324 2.329232 3.682473 2.414368 4.424117 13 C 3.101405 3.293668 4.182401 3.638078 2.535504 14 H 3.415001 3.460051 4.471450 4.424912 2.414008 15 O 3.864691 4.007346 4.804612 2.911544 4.448077 16 O 4.304411 4.631128 5.327117 4.449160 2.910319 17 C 4.639678 4.964777 5.599389 4.053146 4.051929 18 H 4.816485 5.346643 5.643691 4.105758 4.104719 19 H 5.613312 5.814876 6.605478 4.931102 4.929857 20 C 2.510916 3.403871 2.980693 2.152147 3.387441 21 H 3.477520 4.311359 3.812213 2.492577 4.284535 22 C 2.911474 3.852834 3.476532 3.387401 2.152174 23 H 3.993442 4.936569 4.496075 4.284520 2.492560 11 12 13 14 15 11 C 0.000000 12 H 1.073204 0.000000 13 C 1.399337 2.260666 0.000000 14 H 2.260498 2.828770 1.073262 0.000000 15 O 1.411395 2.063448 2.291419 3.293030 0.000000 16 O 2.291408 3.293226 1.411522 2.063486 2.328501 17 C 2.304710 3.241374 2.304758 3.241270 1.453089 18 H 2.951476 3.922024 2.951459 3.922088 2.083330 19 H 3.063747 3.844545 3.063886 3.844352 2.074618 20 C 2.701341 3.340580 3.044128 3.891766 2.934527 21 H 3.360255 3.983815 3.845422 4.789932 3.145450 22 C 3.043924 3.891114 2.700834 3.340882 3.447770 23 H 3.845115 4.789258 3.359699 3.984053 3.963345 16 17 18 19 20 16 O 0.000000 17 C 1.453034 0.000000 18 H 2.083348 1.097858 0.000000 19 H 2.074580 1.097152 1.865074 0.000000 20 C 3.448365 3.284585 2.924692 4.361550 0.000000 21 H 3.964066 3.435246 2.818663 4.428764 1.086022 22 C 2.934277 3.284089 2.924210 4.361083 1.407968 23 H 3.145030 3.434537 2.817921 4.428085 2.167415 21 22 23 21 H 0.000000 22 C 2.167391 0.000000 23 H 2.498785 1.086006 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989853 1.356544 0.291327 2 6 0 0.991271 -1.356789 0.290520 3 6 0 2.080768 0.771964 -0.573920 4 1 0 2.018401 1.158189 -1.608073 5 1 0 3.054077 1.137694 -0.181649 6 6 0 2.081316 -0.770604 -0.574645 7 1 0 2.018720 -1.155907 -1.609137 8 1 0 3.055090 -1.136019 -0.183225 9 1 0 0.837086 -2.430128 0.187853 10 1 0 0.835137 2.429943 0.189745 11 6 0 -0.622545 -0.699287 -0.956201 12 1 0 -0.294890 -1.413749 -1.686922 13 6 0 -0.622552 0.700050 -0.955414 14 1 0 -0.295661 1.415021 -1.686064 15 8 0 -1.749050 -1.164349 -0.244343 16 8 0 -1.749467 1.164152 -0.243328 17 6 0 -2.404038 -0.000431 0.328154 18 1 0 -2.237715 -0.000924 1.413340 19 1 0 -3.449591 -0.000473 -0.004354 20 6 0 0.600776 -0.704683 1.452263 21 1 0 0.139192 -1.250577 2.269810 22 6 0 0.600161 0.703285 1.452794 23 1 0 0.138238 1.248208 2.270776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533720 1.0814050 0.9942660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.870550185379 2.563497074618 0.550528245115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.873231241309 -2.563959201959 0.549003236126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.932081076492 1.458799654769 -1.084551622186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 3.814224324027 2.188659097705 -3.038817571688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 5.771368337187 2.149929704255 -0.343266862313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 3.933117456133 -1.456231406297 -1.085921673632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.814828361371 -2.184348587334 -3.040828240293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 5.773283823270 -2.146765169995 -0.346245070698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.581862491197 -4.592276040639 0.354990723241 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.578180643285 4.591927134718 0.358566085084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.176439372693 -1.321461337253 -1.806958017991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.557260781590 -2.671598677615 -3.187820587540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 -1.176453335312 1.322902360357 -1.805470803525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.558719245307 2.674001914903 -3.186199202518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 -3.305225065901 -2.200299853660 -0.461741352488 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 -3.306014303968 2.199929336271 -0.459823280463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -4.542973617188 -0.000813936338 0.620121189411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.228668697329 -0.001745484016 2.670825532653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -6.518782444583 -0.000893853664 -0.008227867583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.135302292747 -1.331657657325 2.744379342923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.263035231974 -2.363248057203 4.289319273685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.134139372109 1.329016266219 2.745382787499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.261231121589 2.358771257258 4.291144749130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406011995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375853272E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07850 0.34281 0.04732 0.07146 -0.02367 2 1PX -0.01942 0.03430 -0.01572 -0.03907 0.12763 3 1PY -0.02806 -0.10653 0.00223 -0.03788 0.01327 4 1PZ -0.00059 0.01491 -0.00398 0.14881 -0.11345 5 2 C 1S 0.07843 0.34274 -0.04747 0.07241 -0.02250 6 1PX -0.01941 0.03419 0.01564 -0.03915 0.12768 7 1PY 0.02804 0.10656 0.00216 0.03772 -0.01312 8 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 9 3 C 1S 0.05197 0.35855 0.01624 -0.16229 0.36113 10 1PX -0.01963 -0.06176 -0.00806 -0.01080 0.05277 11 1PY -0.00819 -0.05605 0.01027 0.02725 -0.06904 12 1PZ 0.00952 0.05333 0.00311 0.05522 -0.03092 13 4 H 1S 0.02106 0.13601 0.00912 -0.09984 0.16249 14 5 H 1S 0.01688 0.13862 0.00623 -0.06363 0.16922 15 6 C 1S 0.05195 0.35852 -0.01649 -0.16185 0.36177 16 1PX -0.01962 -0.06177 0.00807 -0.01091 0.05255 17 1PY 0.00818 0.05598 0.01024 -0.02757 0.06872 18 1PZ 0.00953 0.05338 -0.00313 0.05529 -0.03073 19 7 H 1S 0.02105 0.13600 -0.00921 -0.09964 0.16278 20 8 H 1S 0.01688 0.13860 -0.00633 -0.06344 0.16953 21 9 H 1S 0.02762 0.10991 -0.02651 0.00922 -0.00904 22 10 H 1S 0.02765 0.10995 0.02648 0.00877 -0.00960 23 11 C 1S 0.29777 0.08218 -0.15944 -0.34019 -0.26010 24 1PX -0.13712 0.09796 0.12173 -0.00281 0.00104 25 1PY 0.07167 0.01749 0.11276 -0.07185 -0.05846 26 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 27 12 H 1S 0.07466 0.05559 -0.06661 -0.15760 -0.09773 28 13 C 1S 0.29770 0.08237 0.15948 -0.34033 -0.26030 29 1PX -0.13705 0.09792 -0.12183 -0.00287 0.00095 30 1PY -0.07183 -0.01735 0.11258 0.07169 0.05831 31 1PZ 0.09566 -0.00353 0.07642 0.05888 0.00780 32 14 H 1S 0.07465 0.05564 0.06660 -0.15776 -0.09792 33 15 O 1S 0.46991 -0.14673 -0.62333 0.04736 0.07239 34 1PX 0.06622 0.03275 -0.06258 -0.16032 -0.15748 35 1PY 0.21026 -0.05237 -0.08794 0.04654 0.05129 36 1PZ -0.02408 -0.00931 0.02666 0.13817 0.10531 37 16 O 1S 0.46968 -0.14635 0.62353 0.04744 0.07260 38 1PX 0.06625 0.03280 0.06255 -0.16039 -0.15760 39 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05149 40 1PZ -0.02421 -0.00929 -0.02665 0.13815 0.10531 41 17 C 1S 0.32743 -0.12254 0.00019 0.32598 0.30478 42 1PX 0.15188 -0.02442 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0.06844 0.01495 17 1PY -0.01865 -0.18680 -0.07768 0.07552 -0.09192 18 1PZ 0.20601 -0.07631 -0.12905 -0.01656 -0.03422 19 7 H 1S 0.08237 -0.27156 -0.32675 -0.05079 -0.13127 20 8 H 1S -0.30967 -0.27258 -0.32976 -0.08888 -0.11012 21 9 H 1S 0.22057 0.32293 0.02767 -0.35931 -0.14170 22 10 H 1S -0.21716 0.32339 -0.02732 0.35934 -0.13938 23 11 C 1S 0.02129 -0.01838 -0.02278 -0.00302 -0.01989 24 1PX 0.02982 0.00653 -0.00791 -0.01244 0.00019 25 1PY -0.04340 0.01637 0.03880 0.02329 0.01871 26 1PZ -0.03101 0.00902 0.02849 0.00088 0.00414 27 12 H 1S -0.07118 0.03494 0.07036 0.02584 0.03615 28 13 C 1S -0.02055 -0.01839 0.02269 0.00309 -0.01988 29 1PX -0.02967 0.00661 0.00787 0.01242 0.00024 30 1PY -0.04269 -0.01625 0.03874 0.02337 -0.01857 31 1PZ 0.03056 0.00898 -0.02841 -0.00087 0.00404 32 14 H 1S 0.06988 0.03483 -0.07020 -0.02597 0.03599 33 15 O 1S 0.00405 0.00142 -0.00122 -0.00010 0.00158 34 1PX -0.00117 0.00411 0.00380 0.00608 0.00543 35 1PY 0.00850 0.00188 -0.00331 -0.00526 -0.00100 36 1PZ 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0.86795 23 11 C 1S 1.12964 24 1PX 0.88921 25 1PY 0.97595 26 1PZ 0.99909 27 12 H 1S 0.82531 28 13 C 1S 1.12966 29 1PX 0.88914 30 1PY 0.97601 31 1PZ 0.99902 32 14 H 1S 0.82534 33 15 O 1S 1.85723 34 1PX 1.45281 35 1PY 1.40158 36 1PZ 1.71419 37 16 O 1S 1.85725 38 1PX 1.45278 39 1PY 1.40143 40 1PZ 1.71449 41 17 C 1S 1.12671 42 1PX 0.96818 43 1PY 0.68783 44 1PZ 1.00384 45 18 H 1S 0.87367 46 19 H 1S 0.87190 47 20 C 1S 1.10352 48 1PX 1.05070 49 1PY 1.00041 50 1PZ 1.01969 51 21 H 1S 0.85670 52 22 C 1S 1.10353 53 1PX 1.05093 54 1PY 1.00038 55 1PZ 1.01977 56 23 H 1S 0.85668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264596 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264512 7 H 0.000000 0.000000 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825344 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425811 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425951 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871903 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174317 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856699 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.174614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096509 2 C -0.096827 3 C -0.264596 4 H 0.129268 5 H 0.142184 6 C -0.264512 7 H 0.129261 8 H 0.142174 9 H 0.132066 10 H 0.132054 11 C 0.006119 12 H 0.174686 13 C 0.006173 14 H 0.174656 15 O -0.425811 16 O -0.425951 17 C 0.213446 18 H 0.126328 19 H 0.128097 20 C -0.174317 21 H 0.143301 22 C -0.174614 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035545 2 C 0.035240 3 C 0.006856 6 C 0.006924 11 C 0.180805 13 C 0.180829 15 O -0.425811 16 O -0.425951 17 C 0.467871 20 C -0.031016 22 C -0.031292 APT charges: 1 1 C -0.096509 2 C -0.096827 3 C -0.264596 4 H 0.129268 5 H 0.142184 6 C -0.264512 7 H 0.129261 8 H 0.142174 9 H 0.132066 10 H 0.132054 11 C 0.006119 12 H 0.174686 13 C 0.006173 14 H 0.174656 15 O -0.425811 16 O -0.425951 17 C 0.213446 18 H 0.126328 19 H 0.128097 20 C -0.174317 21 H 0.143301 22 C -0.174614 23 H 0.143322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035545 2 C 0.035240 3 C 0.006856 6 C 0.006924 11 C 0.180805 13 C 0.180829 15 O -0.425811 16 O -0.425951 17 C 0.467871 20 C -0.031016 22 C -0.031292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406011995D+02 E-N=-6.880737551891D+02 KE=-3.752890448795D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969556 5 O -0.953677 -0.967531 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817667 10 O -0.765502 -0.794922 11 O -0.658268 -0.633348 12 O -0.634237 -0.606767 13 O -0.621555 -0.602757 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543471 17 O -0.552642 -0.507345 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493957 21 O -0.493851 -0.487839 22 O -0.486208 -0.342739 23 O -0.463795 -0.415794 24 O -0.461727 -0.470806 25 O -0.443940 -0.403965 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388789 -0.382052 29 O -0.308450 -0.370853 30 O -0.298958 -0.302335 31 V 0.016328 -0.300389 32 V 0.017879 -0.285214 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214546 38 V 0.148815 -0.227469 39 V 0.162428 -0.159821 40 V 0.168107 -0.154135 41 V 0.173744 -0.219007 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192293 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259818 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261647 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215544 Total kinetic energy from orbitals=-3.752890448795D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 -0.007 83.071 0.867 0.020 68.596 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 -0.000008459 -0.000008826 -0.000004306 2 6 0.000004480 0.000010014 -0.000023008 3 6 0.000002104 0.000003353 0.000001594 4 1 0.000002518 0.000002678 -0.000000519 5 1 -0.000000462 -0.000003225 -0.000002973 6 6 -0.000003599 -0.000002805 -0.000000822 7 1 0.000002046 -0.000003618 -0.000000435 8 1 -0.000000750 0.000002002 -0.000002408 9 1 -0.000004009 0.000003709 0.000002648 10 1 -0.000001748 0.000000031 0.000001323 11 6 -0.000010774 0.000024810 0.000012874 12 1 -0.000003708 0.000000198 -0.000007627 13 6 -0.000001090 -0.000025528 -0.000001713 14 1 -0.000002419 -0.000000196 -0.000000594 15 8 0.000005604 0.000001791 0.000004234 16 8 -0.000004105 -0.000000155 -0.000002165 17 6 -0.000002491 0.000002063 0.000004329 18 1 0.000000392 -0.000000126 0.000000320 19 1 0.000000016 0.000000096 -0.000000569 20 6 0.000018186 -0.000036383 0.000014752 21 1 -0.000003141 -0.000000258 0.000001599 22 6 0.000013157 0.000030267 0.000002764 23 1 -0.000001746 0.000000109 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036383 RMS 0.000009073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024077 RMS 0.000003820 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 --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05785 Eigenvalues --- 0.06609 0.06666 0.06881 0.07120 0.07185 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24600 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32603 0.34189 0.34695 0.38082 0.42072 Eigenvalues --- 0.49368 0.51819 0.57761 Eigenvectors required to have negative eigenvalues: R3 R7 R15 R24 R4 1 -0.59129 -0.59069 0.15914 -0.15656 0.14137 R8 D65 D63 D72 D68 1 0.14122 0.13940 -0.13936 -0.11100 0.11085 RFO step: Lambda0=4.851092458D-09 Lambda=-4.10604551D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022997 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R2 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 R3 4.04648 -0.00001 0.00000 0.00136 0.00136 4.04785 R4 2.62367 0.00001 0.00000 -0.00007 -0.00007 2.62360 R5 2.85362 0.00000 0.00000 0.00005 0.00005 2.85367 R6 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R7 4.04905 -0.00001 0.00000 -0.00120 -0.00120 4.04785 R8 2.62351 0.00002 0.00000 0.00009 0.00009 2.62360 R9 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R10 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R11 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R12 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R13 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R14 2.02806 0.00001 0.00000 0.00006 0.00006 2.02812 R15 2.64436 0.00002 0.00000 0.00004 0.00004 2.64440 R16 2.66715 0.00001 0.00000 0.00011 0.00011 2.66726 R17 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R18 2.66739 0.00000 0.00000 -0.00013 -0.00013 2.66726 R19 2.74594 0.00000 0.00000 -0.00005 -0.00005 2.74589 R20 2.74584 0.00001 0.00000 0.00006 0.00006 2.74589 R21 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R22 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R23 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R24 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R25 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 A1 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 A2 1.66261 0.00000 0.00000 -0.00032 -0.00032 1.66230 A3 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A4 1.71214 0.00000 0.00000 0.00014 0.00014 1.71227 A5 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A6 1.70265 0.00000 0.00000 -0.00037 -0.00037 1.70227 A7 2.01607 0.00000 0.00000 -0.00005 -0.00005 2.01603 A8 1.66213 0.00000 0.00000 0.00017 0.00017 1.66230 A9 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A10 1.71219 0.00000 0.00000 0.00008 0.00008 1.71228 A11 2.09663 0.00000 0.00000 -0.00008 -0.00008 2.09655 A12 1.70209 0.00000 0.00000 0.00018 0.00018 1.70227 A13 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A14 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A15 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A16 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A17 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A18 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A19 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A20 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A21 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A22 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A23 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A24 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 A25 1.53272 0.00000 0.00000 0.00042 0.00042 1.53314 A26 1.88235 0.00000 0.00000 0.00020 0.00020 1.88255 A27 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A28 2.29978 0.00000 0.00000 -0.00024 -0.00024 2.29954 A29 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94733 A30 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A31 1.88274 0.00000 0.00000 -0.00019 -0.00019 1.88255 A32 1.53357 0.00000 0.00000 -0.00043 -0.00043 1.53314 A33 1.77894 0.00000 0.00000 -0.00007 -0.00007 1.77887 A34 2.29934 0.00000 0.00000 0.00020 0.00020 2.29954 A35 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A36 1.94719 0.00000 0.00000 0.00014 0.00014 1.94733 A37 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A38 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A39 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A40 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A41 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A42 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A43 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A44 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A45 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A46 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A47 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A48 2.06018 0.00000 0.00000 0.00007 0.00007 2.06025 A49 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A50 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 D1 -0.78696 0.00000 0.00000 -0.00007 -0.00007 -0.78703 D2 1.21759 0.00000 0.00000 -0.00010 -0.00010 1.21749 D3 -2.96171 0.00000 0.00000 0.00001 0.00001 -2.96169 D4 0.98589 0.00000 0.00000 -0.00007 -0.00007 0.98582 D5 2.99044 0.00000 0.00000 -0.00011 -0.00011 2.99033 D6 -1.18886 0.00000 0.00000 0.00001 0.00001 -1.18885 D7 2.76375 0.00000 0.00000 -0.00067 -0.00067 2.76309 D8 -1.51488 0.00000 0.00000 -0.00070 -0.00070 -1.51558 D9 0.58901 0.00000 0.00000 -0.00059 -0.00059 0.58842 D10 1.11688 0.00000 0.00000 -0.00009 -0.00009 1.11678 D11 -1.21268 0.00000 0.00000 -0.00008 -0.00008 -1.21276 D12 3.12278 0.00000 0.00000 -0.00012 -0.00012 3.12265 D13 -3.12882 0.00000 0.00000 -0.00012 -0.00012 -3.12894 D14 0.82481 0.00000 0.00000 -0.00011 -0.00011 0.82470 D15 -1.12292 0.00000 0.00000 -0.00015 -0.00015 -1.12307 D16 -0.99921 0.00000 0.00000 -0.00013 -0.00013 -0.99933 D17 2.95443 0.00000 0.00000 -0.00011 -0.00012 2.95431 D18 1.00669 0.00000 0.00000 -0.00016 -0.00016 1.00654 D19 -0.61883 0.00000 0.00000 0.00047 0.00047 -0.61837 D20 2.71432 0.00000 0.00000 0.00030 0.00030 2.71462 D21 2.95078 0.00000 0.00000 -0.00016 -0.00016 2.95063 D22 0.00075 0.00000 0.00000 -0.00032 -0.00032 0.00043 D23 1.13635 0.00000 0.00000 -0.00010 -0.00010 1.13626 D24 -1.81368 0.00000 0.00000 -0.00026 -0.00026 -1.81394 D25 2.96146 0.00000 0.00000 0.00024 0.00024 2.96169 D26 0.78671 0.00000 0.00000 0.00032 0.00032 0.78703 D27 -1.21780 0.00000 0.00000 0.00031 0.00031 -1.21749 D28 1.18878 0.00000 0.00000 0.00007 0.00007 1.18885 D29 -0.98597 0.00000 0.00000 0.00015 0.00015 -0.98582 D30 -2.99048 0.00000 0.00000 0.00014 0.00014 -2.99033 D31 -0.58818 0.00000 0.00000 -0.00024 -0.00024 -0.58842 D32 -2.76293 0.00000 0.00000 -0.00016 -0.00016 -2.76308 D33 1.51575 0.00000 0.00000 -0.00016 -0.00016 1.51558 D34 1.21291 0.00000 0.00000 -0.00015 -0.00015 1.21276 D35 -1.11668 0.00000 0.00000 -0.00011 -0.00011 -1.11678 D36 -3.12255 0.00000 0.00000 -0.00010 -0.00010 -3.12265 D37 -0.82455 0.00000 0.00000 -0.00015 -0.00015 -0.82470 D38 3.12905 0.00000 0.00000 -0.00011 -0.00011 3.12894 D39 1.12318 0.00000 0.00000 -0.00010 -0.00010 1.12307 D40 -2.95417 0.00000 0.00000 -0.00014 -0.00014 -2.95431 D41 0.99943 0.00000 0.00000 -0.00010 -0.00010 0.99933 D42 -1.00645 0.00000 0.00000 -0.00009 -0.00009 -1.00654 D43 -2.71479 0.00000 0.00000 0.00017 0.00017 -2.71462 D44 0.61827 0.00000 0.00000 0.00010 0.00010 0.61837 D45 -0.00011 0.00000 0.00000 -0.00031 -0.00031 -0.00043 D46 -2.95024 0.00000 0.00000 -0.00039 -0.00039 -2.95063 D47 1.81407 0.00000 0.00000 -0.00012 -0.00012 1.81394 D48 -1.13606 0.00000 0.00000 -0.00020 -0.00020 -1.13626 D49 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D50 2.18070 0.00000 0.00000 0.00041 0.00041 2.18111 D51 -2.08872 0.00000 0.00000 0.00041 0.00041 -2.08831 D52 -2.18165 0.00000 0.00000 0.00054 0.00054 -2.18111 D53 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D54 2.01328 0.00000 0.00000 0.00049 0.00049 2.01377 D55 2.08773 0.00000 0.00000 0.00058 0.00058 2.08831 D56 -2.01429 0.00000 0.00000 0.00052 0.00052 -2.01377 D57 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D58 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D59 1.80822 0.00000 0.00000 -0.00057 -0.00057 1.80765 D60 -1.92031 0.00000 0.00000 0.00029 0.00029 -1.92002 D61 -1.80712 0.00000 0.00000 -0.00052 -0.00052 -1.80765 D62 0.00124 0.00000 0.00000 -0.00124 -0.00124 0.00000 D63 2.55589 0.00000 0.00000 -0.00038 -0.00038 2.55551 D64 1.91982 0.00000 0.00000 0.00020 0.00020 1.92002 D65 -2.55501 0.00000 0.00000 -0.00051 -0.00051 -2.55551 D66 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D67 1.89201 0.00000 0.00000 -0.00011 -0.00011 1.89190 D68 -2.77871 0.00000 0.00000 0.00034 0.00034 -2.77837 D69 -0.09620 0.00000 0.00000 -0.00031 -0.00031 -0.09651 D70 -1.89187 0.00000 0.00000 -0.00002 -0.00002 -1.89190 D71 0.09676 0.00000 0.00000 -0.00025 -0.00025 0.09651 D72 2.77792 0.00000 0.00000 0.00045 0.00045 2.77837 D73 0.15251 0.00000 0.00000 0.00015 0.00015 0.15266 D74 -1.88912 0.00000 0.00000 0.00016 0.00016 -1.88896 D75 2.17538 0.00000 0.00000 0.00013 0.00013 2.17551 D76 -0.15272 0.00000 0.00000 0.00006 0.00006 -0.15266 D77 1.88886 0.00000 0.00000 0.00010 0.00010 1.88896 D78 -2.17558 0.00000 0.00000 0.00007 0.00007 -2.17551 D79 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D80 2.95175 0.00000 0.00000 -0.00007 -0.00007 2.95167 D81 -2.95137 0.00000 0.00000 -0.00030 -0.00030 -2.95167 D82 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.810468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,13) 2.1413 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R7 R(2,11) 2.1427 -DE/DX = 0.0 ! ! R8 R(2,20) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1057 -DE/DX = 0.0 ! ! R10 R(3,5) 1.1113 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5426 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1057 -DE/DX = 0.0 ! ! R13 R(6,8) 1.1113 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0732 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3993 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4114 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4115 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4531 -DE/DX = 0.0 ! ! R20 R(16,17) 1.453 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0972 -DE/DX = 0.0 ! ! R23 R(20,21) 1.086 -DE/DX = 0.0 ! ! R24 R(20,22) 1.408 -DE/DX = 0.0 ! ! R25 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(3,1,10) 115.509 -DE/DX = 0.0 ! ! A2 A(3,1,13) 95.2607 -DE/DX = 0.0 ! ! A3 A(3,1,22) 119.9961 -DE/DX = 0.0 ! ! A4 A(10,1,13) 98.0983 -DE/DX = 0.0 ! ! A5 A(10,1,22) 120.1208 -DE/DX = 0.0 ! ! A6 A(13,1,22) 97.5544 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5125 -DE/DX = 0.0 ! ! A8 A(6,2,11) 95.2328 -DE/DX = 0.0 ! ! A9 A(6,2,20) 120.009 -DE/DX = 0.0 ! ! A10 A(9,2,11) 98.1015 -DE/DX = 0.0 ! ! A11 A(9,2,20) 120.1279 -DE/DX = 0.0 ! ! A12 A(11,2,20) 97.5223 -DE/DX = 0.0 ! ! A13 A(1,3,4) 111.0959 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.6413 -DE/DX = 0.0 ! ! A15 A(1,3,6) 112.8073 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.3429 -DE/DX = 0.0 ! ! A17 A(4,3,6) 110.4194 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.2056 -DE/DX = 0.0 ! ! A19 A(2,6,3) 112.8088 -DE/DX = 0.0 ! ! A20 A(2,6,7) 111.0941 -DE/DX = 0.0 ! ! A21 A(2,6,8) 107.6429 -DE/DX = 0.0 ! ! A22 A(3,6,7) 110.4196 -DE/DX = 0.0 ! ! A23 A(3,6,8) 109.206 -DE/DX = 0.0 ! ! A24 A(7,6,8) 105.3409 -DE/DX = 0.0 ! ! A25 A(2,11,12) 87.8185 -DE/DX = 0.0 ! ! A26 A(2,11,13) 107.8507 -DE/DX = 0.0 ! ! A27 A(2,11,15) 101.9215 -DE/DX = 0.0 ! ! A28 A(12,11,13) 131.7677 -DE/DX = 0.0 ! ! A29 A(12,11,15) 111.5757 -DE/DX = 0.0 ! ! A30 A(13,11,15) 109.2212 -DE/DX = 0.0 ! ! A31 A(1,13,11) 107.8731 -DE/DX = 0.0 ! ! A32 A(1,13,14) 87.8673 -DE/DX = 0.0 ! ! A33 A(1,13,16) 101.9256 -DE/DX = 0.0 ! ! A34 A(11,13,14) 131.7423 -DE/DX = 0.0 ! ! A35 A(11,13,16) 109.2132 -DE/DX = 0.0 ! ! A36 A(14,13,16) 111.5658 -DE/DX = 0.0 ! ! A37 A(11,15,17) 107.1307 -DE/DX = 0.0 ! ! A38 A(13,16,17) 107.1301 -DE/DX = 0.0 ! ! A39 A(15,17,16) 106.4973 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.7107 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.0666 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.7159 -DE/DX = 0.0 ! ! A43 A(16,17,19) 108.0673 -DE/DX = 0.0 ! ! A44 A(18,17,19) 116.3555 -DE/DX = 0.0 ! ! A45 A(2,20,21) 120.8897 -DE/DX = 0.0 ! ! A46 A(2,20,22) 118.0443 -DE/DX = 0.0 ! ! A47 A(21,20,22) 120.1447 -DE/DX = 0.0 ! ! A48 A(1,22,20) 118.0394 -DE/DX = 0.0 ! ! A49 A(1,22,23) 120.8901 -DE/DX = 0.0 ! ! A50 A(20,22,23) 120.1482 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -45.0897 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 69.7627 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -169.6934 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 56.4873 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 171.3396 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -68.1164 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 158.3514 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -86.7962 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 33.7477 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 63.9922 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -69.4813 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 178.9219 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -179.2684 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) 47.2581 -DE/DX = 0.0 ! ! D15 D(10,1,13,16) -64.3388 -DE/DX = 0.0 ! ! D16 D(22,1,13,11) -57.2503 -DE/DX = 0.0 ! ! D17 D(22,1,13,14) 169.2762 -DE/DX = 0.0 ! ! D18 D(22,1,13,16) 57.6793 -DE/DX = 0.0 ! ! D19 D(3,1,22,20) -35.4566 -DE/DX = 0.0 ! ! D20 D(3,1,22,23) 155.5188 -DE/DX = 0.0 ! ! D21 D(10,1,22,20) 169.0675 -DE/DX = 0.0 ! ! D22 D(10,1,22,23) 0.0429 -DE/DX = 0.0 ! ! D23 D(13,1,22,20) 65.1083 -DE/DX = 0.0 ! ! D24 D(13,1,22,23) -103.9163 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) 169.6791 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 45.0754 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -69.7746 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 68.1119 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -56.4917 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -171.3417 -DE/DX = 0.0 ! ! D31 D(20,2,6,3) -33.7004 -DE/DX = 0.0 ! ! D32 D(20,2,6,7) -158.3041 -DE/DX = 0.0 ! ! D33 D(20,2,6,8) 86.846 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 69.4945 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -63.9808 -DE/DX = 0.0 ! ! D36 D(6,2,11,15) -178.909 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) -47.2432 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 179.2815 -DE/DX = 0.0 ! ! D39 D(9,2,11,15) 64.3532 -DE/DX = 0.0 ! ! D40 D(20,2,11,12) -169.2615 -DE/DX = 0.0 ! ! D41 D(20,2,11,13) 57.2632 -DE/DX = 0.0 ! ! D42 D(20,2,11,15) -57.6651 -DE/DX = 0.0 ! ! D43 D(6,2,20,21) -155.5461 -DE/DX = 0.0 ! ! D44 D(6,2,20,22) 35.4241 -DE/DX = 0.0 ! ! D45 D(9,2,20,21) -0.0064 -DE/DX = 0.0 ! ! D46 D(9,2,20,22) -169.0362 -DE/DX = 0.0 ! ! D47 D(11,2,20,21) 103.9384 -DE/DX = 0.0 ! ! D48 D(11,2,20,22) -65.0914 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) -0.0267 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 124.9449 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -119.6747 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -124.9995 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) -0.0278 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 115.3526 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 119.6181 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -115.4103 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) -0.0299 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0081 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) 103.6033 -DE/DX = 0.0 ! ! D60 D(2,11,13,16) -110.0256 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) -103.5406 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) 0.0709 -DE/DX = 0.0 ! ! D63 D(12,11,13,16) 146.4419 -DE/DX = 0.0 ! ! D64 D(15,11,13,1) 109.9975 -DE/DX = 0.0 ! ! D65 D(15,11,13,14) -146.3911 -DE/DX = 0.0 ! ! D66 D(15,11,13,16) -0.02 -DE/DX = 0.0 ! ! D67 D(2,11,15,17) 108.4043 -DE/DX = 0.0 ! ! D68 D(12,11,15,17) -159.2085 -DE/DX = 0.0 ! ! D69 D(13,11,15,17) -5.5119 -DE/DX = 0.0 ! ! D70 D(1,13,16,17) -108.3964 -DE/DX = 0.0 ! ! D71 D(11,13,16,17) 5.5438 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 159.1634 -DE/DX = 0.0 ! ! D73 D(11,15,17,16) 8.7383 -DE/DX = 0.0 ! ! D74 D(11,15,17,18) -108.2386 -DE/DX = 0.0 ! ! D75 D(11,15,17,19) 124.6403 -DE/DX = 0.0 ! ! D76 D(13,16,17,15) -8.7501 -DE/DX = 0.0 ! ! D77 D(13,16,17,18) 108.2234 -DE/DX = 0.0 ! ! D78 D(13,16,17,19) -124.6517 -DE/DX = 0.0 ! ! D79 D(2,20,22,1) 0.0135 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 169.1226 -DE/DX = 0.0 ! ! D81 D(21,20,22,1) -169.1011 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086262 0.047923 0.000000 2 6 0 -1.087680 2.761256 -0.000807 3 6 0 -2.177177 0.632504 -0.865247 4 1 0 -2.114810 0.246279 -1.899400 5 1 0 -3.150486 0.266774 -0.472976 6 6 0 -2.177725 2.175072 -0.865972 7 1 0 -2.115129 2.560375 -1.900464 8 1 0 -3.151499 2.540487 -0.474552 9 1 0 -0.933494 3.834595 -0.103474 10 1 0 -0.931547 -1.025476 -0.101582 11 6 0 0.526136 2.103754 -1.247528 12 1 0 0.198481 2.818216 -1.978249 13 6 0 0.526143 0.704417 -1.246741 14 1 0 0.199252 -0.010554 -1.977391 15 8 0 1.652641 2.568815 -0.535670 16 8 0 1.653058 0.240314 -0.534655 17 6 0 2.307629 1.404897 0.036827 18 1 0 2.141306 1.405390 1.122013 19 1 0 3.353182 1.404939 -0.295681 20 6 0 -0.697185 2.109150 1.160936 21 1 0 -0.235601 2.655044 1.978483 22 6 0 -0.696570 0.701182 1.161467 23 1 0 -0.234647 0.156259 1.979449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713333 0.000000 3 C 1.510127 2.542803 0.000000 4 H 2.169096 3.314327 1.105682 0.000000 5 H 2.128996 3.271170 1.111290 1.762876 0.000000 6 C 2.542826 1.510073 1.542568 2.189104 2.177685 7 H 3.314023 2.169032 2.189112 2.314096 2.893146 8 H 3.271587 2.128972 2.177693 2.892802 2.273714 9 H 3.791165 1.089206 3.518584 4.182926 4.216744 10 H 1.089239 3.791289 2.209904 2.499924 2.594520 11 C 2.895271 2.142668 3.101389 3.293895 4.182341 12 H 3.638483 2.359604 3.414654 3.460114 4.471161 13 C 2.141307 2.896094 2.731053 2.758711 3.782571 14 H 2.359246 3.639507 2.701445 2.329577 3.682515 15 O 3.760775 2.798655 4.304117 4.631158 5.326664 16 O 2.797632 3.761886 3.864428 4.007417 4.804013 17 C 3.655302 3.656398 4.639376 4.964810 5.598772 18 H 3.676795 3.677696 4.816207 5.346681 5.643004 19 H 4.651622 4.652720 5.613015 5.814924 6.604888 20 C 2.397459 1.388299 2.911405 3.853000 3.476018 21 H 3.381582 2.157524 3.993393 4.936755 4.495558 22 C 1.388385 2.397447 2.510873 3.404005 2.980238 23 H 2.157592 3.381581 3.477431 4.311448 3.811656 6 7 8 9 10 6 C 0.000000 7 H 1.105690 0.000000 8 H 1.111294 1.762862 0.000000 9 H 2.209871 2.499814 2.594602 0.000000 10 H 3.518630 4.182723 4.217035 4.860072 0.000000 11 C 2.731581 2.758824 3.783283 2.536768 3.637322 12 H 2.701324 2.329232 3.682473 2.414368 4.424117 13 C 3.101405 3.293668 4.182401 3.638078 2.535504 14 H 3.415001 3.460051 4.471450 4.424912 2.414008 15 O 3.864691 4.007346 4.804612 2.911544 4.448077 16 O 4.304411 4.631128 5.327117 4.449160 2.910319 17 C 4.639678 4.964777 5.599389 4.053146 4.051929 18 H 4.816485 5.346643 5.643691 4.105758 4.104719 19 H 5.613312 5.814876 6.605478 4.931102 4.929857 20 C 2.510916 3.403871 2.980693 2.152147 3.387441 21 H 3.477520 4.311359 3.812213 2.492577 4.284535 22 C 2.911474 3.852834 3.476532 3.387401 2.152174 23 H 3.993442 4.936569 4.496075 4.284520 2.492560 11 12 13 14 15 11 C 0.000000 12 H 1.073204 0.000000 13 C 1.399337 2.260666 0.000000 14 H 2.260498 2.828770 1.073262 0.000000 15 O 1.411395 2.063448 2.291419 3.293030 0.000000 16 O 2.291408 3.293226 1.411522 2.063486 2.328501 17 C 2.304710 3.241374 2.304758 3.241270 1.453089 18 H 2.951476 3.922024 2.951459 3.922088 2.083330 19 H 3.063747 3.844545 3.063886 3.844352 2.074618 20 C 2.701341 3.340580 3.044128 3.891766 2.934527 21 H 3.360255 3.983815 3.845422 4.789932 3.145450 22 C 3.043924 3.891114 2.700834 3.340882 3.447770 23 H 3.845115 4.789258 3.359699 3.984053 3.963345 16 17 18 19 20 16 O 0.000000 17 C 1.453034 0.000000 18 H 2.083348 1.097858 0.000000 19 H 2.074580 1.097152 1.865074 0.000000 20 C 3.448365 3.284585 2.924692 4.361550 0.000000 21 H 3.964066 3.435246 2.818663 4.428764 1.086022 22 C 2.934277 3.284089 2.924210 4.361083 1.407968 23 H 3.145030 3.434537 2.817921 4.428085 2.167415 21 22 23 21 H 0.000000 22 C 2.167391 0.000000 23 H 2.498785 1.086006 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989853 1.356544 0.291327 2 6 0 0.991271 -1.356789 0.290520 3 6 0 2.080768 0.771964 -0.573920 4 1 0 2.018401 1.158189 -1.608073 5 1 0 3.054077 1.137694 -0.181649 6 6 0 2.081316 -0.770604 -0.574645 7 1 0 2.018720 -1.155907 -1.609137 8 1 0 3.055090 -1.136019 -0.183225 9 1 0 0.837086 -2.430128 0.187853 10 1 0 0.835137 2.429943 0.189745 11 6 0 -0.622545 -0.699287 -0.956201 12 1 0 -0.294890 -1.413749 -1.686922 13 6 0 -0.622552 0.700050 -0.955414 14 1 0 -0.295661 1.415021 -1.686064 15 8 0 -1.749050 -1.164349 -0.244343 16 8 0 -1.749467 1.164152 -0.243328 17 6 0 -2.404038 -0.000431 0.328154 18 1 0 -2.237715 -0.000924 1.413340 19 1 0 -3.449591 -0.000473 -0.004354 20 6 0 0.600776 -0.704683 1.452263 21 1 0 0.139192 -1.250577 2.269810 22 6 0 0.600161 0.703285 1.452794 23 1 0 0.138238 1.248208 2.270776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533720 1.0814050 0.9942660 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C9H12O2|ZX2015|17-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.08626198,0. 04792332,0.|C,-1.08767998,2.76125632,-0.000807|C,-2.17717698,0.6325043 2,-0.865247|H,-2.11480998,0.24627932,-1.8994|H,-3.15048598,0.26677432, -0.472976|C,-2.17772498,2.17507232,-0.865972|H,-2.11512898,2.56037532, -1.900464|H,-3.15149898,2.54048732,-0.474552|H,-0.93349398,3.83459532, -0.103474|H,-0.93154698,-1.02547568,-0.101582|C,0.52613602,2.10375432, -1.247528|H,0.19848102,2.81821632,-1.978249|C,0.52614302,0.70441732,-1 .246741|H,0.19925202,-0.01055368,-1.977391|O,1.65264102,2.56881532,-0. 53567|O,1.65305802,0.24031432,-0.534655|C,2.30762902,1.40489732,0.0368 27|H,2.14130602,1.40539032,1.122013|H,3.35318202,1.40493932,-0.295681| C,-0.69718498,2.10915032,1.160936|H,-0.23560098,2.65504432,1.978483|C, -0.69656998,0.70118232,1.161467|H,-0.23464698,0.15625932,1.979449||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RMSD=5.491e-009|RMSF=9.0 73e-006|Dipole=-0.4536802,-0.0000863,-0.3228017|Polar=0.,0.,0.,0.,0.,0 .|PG=C01 [X(C9H12O2)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 17:05:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\endo_ts_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.08626198,0.04792332,0. C,0,-1.08767998,2.76125632,-0.000807 C,0,-2.17717698,0.63250432,-0.865247 H,0,-2.11480998,0.24627932,-1.8994 H,0,-3.15048598,0.26677432,-0.472976 C,0,-2.17772498,2.17507232,-0.865972 H,0,-2.11512898,2.56037532,-1.900464 H,0,-3.15149898,2.54048732,-0.474552 H,0,-0.93349398,3.83459532,-0.103474 H,0,-0.93154698,-1.02547568,-0.101582 C,0,0.52613602,2.10375432,-1.247528 H,0,0.19848102,2.81821632,-1.978249 C,0,0.52614302,0.70441732,-1.246741 H,0,0.19925202,-0.01055368,-1.977391 O,0,1.65264102,2.56881532,-0.53567 O,0,1.65305802,0.24031432,-0.534655 C,0,2.30762902,1.40489732,0.036827 H,0,2.14130602,1.40539032,1.122013 H,0,3.35318202,1.40493932,-0.295681 C,0,-0.69718498,2.10915032,1.160936 H,0,-0.23560098,2.65504432,1.978483 C,0,-0.69656998,0.70118232,1.161467 H,0,-0.23464698,0.15625932,1.979449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.1413 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.1427 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5426 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3993 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0733 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.4115 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.453 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.408 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 115.509 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 95.2607 calculate D2E/DX2 analytically ! ! A3 A(3,1,22) 119.9961 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 98.0983 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 120.1208 calculate D2E/DX2 analytically ! ! A6 A(13,1,22) 97.5544 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5125 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 95.2328 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 120.009 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 98.1015 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 120.1279 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 97.5223 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 111.0959 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.6413 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.8073 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.3429 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.4194 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.2056 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 112.8088 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 111.0941 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 107.6429 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 110.4196 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 109.206 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 105.3409 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 87.8185 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 107.8507 calculate D2E/DX2 analytically ! ! A27 A(2,11,15) 101.9215 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 131.7677 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 111.5757 calculate D2E/DX2 analytically ! ! A30 A(13,11,15) 109.2212 calculate D2E/DX2 analytically ! ! A31 A(1,13,11) 107.8731 calculate D2E/DX2 analytically ! ! A32 A(1,13,14) 87.8673 calculate D2E/DX2 analytically ! ! A33 A(1,13,16) 101.9256 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 131.7423 calculate D2E/DX2 analytically ! ! A35 A(11,13,16) 109.2132 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 111.5658 calculate D2E/DX2 analytically ! ! A37 A(11,15,17) 107.1307 calculate D2E/DX2 analytically ! ! A38 A(13,16,17) 107.1301 calculate D2E/DX2 analytically ! ! A39 A(15,17,16) 106.4973 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 108.7107 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.0666 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 108.7159 calculate D2E/DX2 analytically ! ! A43 A(16,17,19) 108.0673 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 116.3555 calculate D2E/DX2 analytically ! ! A45 A(2,20,21) 120.8897 calculate D2E/DX2 analytically ! ! A46 A(2,20,22) 118.0443 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 120.1447 calculate D2E/DX2 analytically ! ! A48 A(1,22,20) 118.0394 calculate D2E/DX2 analytically ! ! A49 A(1,22,23) 120.8901 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 120.1482 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -45.0897 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 69.7627 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -169.6934 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 56.4873 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 171.3396 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -68.1164 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 158.3514 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -86.7962 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 33.7477 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 63.9922 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -69.4813 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 178.9219 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -179.2684 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) 47.2581 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,16) -64.3388 calculate D2E/DX2 analytically ! ! D16 D(22,1,13,11) -57.2503 calculate D2E/DX2 analytically ! ! D17 D(22,1,13,14) 169.2762 calculate D2E/DX2 analytically ! ! D18 D(22,1,13,16) 57.6793 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,20) -35.4566 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,23) 155.5188 calculate D2E/DX2 analytically ! ! D21 D(10,1,22,20) 169.0675 calculate D2E/DX2 analytically ! ! D22 D(10,1,22,23) 0.0429 calculate D2E/DX2 analytically ! ! D23 D(13,1,22,20) 65.1083 calculate D2E/DX2 analytically ! ! D24 D(13,1,22,23) -103.9163 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 169.6791 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 45.0754 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -69.7746 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 68.1119 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -56.4917 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -171.3417 calculate D2E/DX2 analytically ! ! D31 D(20,2,6,3) -33.7004 calculate D2E/DX2 analytically ! ! D32 D(20,2,6,7) -158.3041 calculate D2E/DX2 analytically ! ! D33 D(20,2,6,8) 86.846 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 69.4945 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -63.9808 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,15) -178.909 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) -47.2432 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 179.2815 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,15) 64.3532 calculate D2E/DX2 analytically ! ! D40 D(20,2,11,12) -169.2615 calculate D2E/DX2 analytically ! ! D41 D(20,2,11,13) 57.2632 calculate D2E/DX2 analytically ! ! D42 D(20,2,11,15) -57.6651 calculate D2E/DX2 analytically ! ! D43 D(6,2,20,21) -155.5461 calculate D2E/DX2 analytically ! ! D44 D(6,2,20,22) 35.4241 calculate D2E/DX2 analytically ! ! D45 D(9,2,20,21) -0.0064 calculate D2E/DX2 analytically ! ! D46 D(9,2,20,22) -169.0362 calculate D2E/DX2 analytically ! ! D47 D(11,2,20,21) 103.9384 calculate D2E/DX2 analytically ! ! D48 D(11,2,20,22) -65.0914 calculate D2E/DX2 analytically ! ! D49 D(1,3,6,2) -0.0267 calculate D2E/DX2 analytically ! ! D50 D(1,3,6,7) 124.9449 calculate D2E/DX2 analytically ! ! D51 D(1,3,6,8) -119.6747 calculate D2E/DX2 analytically ! ! D52 D(4,3,6,2) -124.9995 calculate D2E/DX2 analytically ! ! D53 D(4,3,6,7) -0.0278 calculate D2E/DX2 analytically ! ! D54 D(4,3,6,8) 115.3526 calculate D2E/DX2 analytically ! ! D55 D(5,3,6,2) 119.6181 calculate D2E/DX2 analytically ! ! D56 D(5,3,6,7) -115.4103 calculate D2E/DX2 analytically ! ! D57 D(5,3,6,8) -0.0299 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) -0.0081 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,14) 103.6033 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,16) -110.0256 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,1) -103.5406 calculate D2E/DX2 analytically ! ! D62 D(12,11,13,14) 0.0709 calculate D2E/DX2 analytically ! ! D63 D(12,11,13,16) 146.4419 calculate D2E/DX2 analytically ! ! D64 D(15,11,13,1) 109.9975 calculate D2E/DX2 analytically ! ! D65 D(15,11,13,14) -146.3911 calculate D2E/DX2 analytically ! ! D66 D(15,11,13,16) -0.02 calculate D2E/DX2 analytically ! ! D67 D(2,11,15,17) 108.4043 calculate D2E/DX2 analytically ! ! D68 D(12,11,15,17) -159.2085 calculate D2E/DX2 analytically ! ! D69 D(13,11,15,17) -5.5119 calculate D2E/DX2 analytically ! ! D70 D(1,13,16,17) -108.3964 calculate D2E/DX2 analytically ! ! D71 D(11,13,16,17) 5.5438 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 159.1634 calculate D2E/DX2 analytically ! ! D73 D(11,15,17,16) 8.7383 calculate D2E/DX2 analytically ! ! D74 D(11,15,17,18) -108.2386 calculate D2E/DX2 analytically ! ! D75 D(11,15,17,19) 124.6403 calculate D2E/DX2 analytically ! ! D76 D(13,16,17,15) -8.7501 calculate D2E/DX2 analytically ! ! D77 D(13,16,17,18) 108.2234 calculate D2E/DX2 analytically ! ! D78 D(13,16,17,19) -124.6517 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,1) 0.0135 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,23) 169.1226 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,1) -169.1011 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.008 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 -1.086262 0.047923 0.000000 2 6 0 -1.087680 2.761256 -0.000807 3 6 0 -2.177177 0.632504 -0.865247 4 1 0 -2.114810 0.246279 -1.899400 5 1 0 -3.150486 0.266774 -0.472976 6 6 0 -2.177725 2.175072 -0.865972 7 1 0 -2.115129 2.560375 -1.900464 8 1 0 -3.151499 2.540487 -0.474552 9 1 0 -0.933494 3.834595 -0.103474 10 1 0 -0.931547 -1.025476 -0.101582 11 6 0 0.526136 2.103754 -1.247528 12 1 0 0.198481 2.818216 -1.978249 13 6 0 0.526143 0.704417 -1.246741 14 1 0 0.199252 -0.010554 -1.977391 15 8 0 1.652641 2.568815 -0.535670 16 8 0 1.653058 0.240314 -0.534655 17 6 0 2.307629 1.404897 0.036827 18 1 0 2.141306 1.405390 1.122013 19 1 0 3.353182 1.404939 -0.295681 20 6 0 -0.697185 2.109150 1.160936 21 1 0 -0.235601 2.655044 1.978483 22 6 0 -0.696570 0.701182 1.161467 23 1 0 -0.234647 0.156259 1.979449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713333 0.000000 3 C 1.510127 2.542803 0.000000 4 H 2.169096 3.314327 1.105682 0.000000 5 H 2.128996 3.271170 1.111290 1.762876 0.000000 6 C 2.542826 1.510073 1.542568 2.189104 2.177685 7 H 3.314023 2.169032 2.189112 2.314096 2.893146 8 H 3.271587 2.128972 2.177693 2.892802 2.273714 9 H 3.791165 1.089206 3.518584 4.182926 4.216744 10 H 1.089239 3.791289 2.209904 2.499924 2.594520 11 C 2.895271 2.142668 3.101389 3.293895 4.182341 12 H 3.638483 2.359604 3.414654 3.460114 4.471161 13 C 2.141307 2.896094 2.731053 2.758711 3.782571 14 H 2.359246 3.639507 2.701445 2.329577 3.682515 15 O 3.760775 2.798655 4.304117 4.631158 5.326664 16 O 2.797632 3.761886 3.864428 4.007417 4.804013 17 C 3.655302 3.656398 4.639376 4.964810 5.598772 18 H 3.676795 3.677696 4.816207 5.346681 5.643004 19 H 4.651622 4.652720 5.613015 5.814924 6.604888 20 C 2.397459 1.388299 2.911405 3.853000 3.476018 21 H 3.381582 2.157524 3.993393 4.936755 4.495558 22 C 1.388385 2.397447 2.510873 3.404005 2.980238 23 H 2.157592 3.381581 3.477431 4.311448 3.811656 6 7 8 9 10 6 C 0.000000 7 H 1.105690 0.000000 8 H 1.111294 1.762862 0.000000 9 H 2.209871 2.499814 2.594602 0.000000 10 H 3.518630 4.182723 4.217035 4.860072 0.000000 11 C 2.731581 2.758824 3.783283 2.536768 3.637322 12 H 2.701324 2.329232 3.682473 2.414368 4.424117 13 C 3.101405 3.293668 4.182401 3.638078 2.535504 14 H 3.415001 3.460051 4.471450 4.424912 2.414008 15 O 3.864691 4.007346 4.804612 2.911544 4.448077 16 O 4.304411 4.631128 5.327117 4.449160 2.910319 17 C 4.639678 4.964777 5.599389 4.053146 4.051929 18 H 4.816485 5.346643 5.643691 4.105758 4.104719 19 H 5.613312 5.814876 6.605478 4.931102 4.929857 20 C 2.510916 3.403871 2.980693 2.152147 3.387441 21 H 3.477520 4.311359 3.812213 2.492577 4.284535 22 C 2.911474 3.852834 3.476532 3.387401 2.152174 23 H 3.993442 4.936569 4.496075 4.284520 2.492560 11 12 13 14 15 11 C 0.000000 12 H 1.073204 0.000000 13 C 1.399337 2.260666 0.000000 14 H 2.260498 2.828770 1.073262 0.000000 15 O 1.411395 2.063448 2.291419 3.293030 0.000000 16 O 2.291408 3.293226 1.411522 2.063486 2.328501 17 C 2.304710 3.241374 2.304758 3.241270 1.453089 18 H 2.951476 3.922024 2.951459 3.922088 2.083330 19 H 3.063747 3.844545 3.063886 3.844352 2.074618 20 C 2.701341 3.340580 3.044128 3.891766 2.934527 21 H 3.360255 3.983815 3.845422 4.789932 3.145450 22 C 3.043924 3.891114 2.700834 3.340882 3.447770 23 H 3.845115 4.789258 3.359699 3.984053 3.963345 16 17 18 19 20 16 O 0.000000 17 C 1.453034 0.000000 18 H 2.083348 1.097858 0.000000 19 H 2.074580 1.097152 1.865074 0.000000 20 C 3.448365 3.284585 2.924692 4.361550 0.000000 21 H 3.964066 3.435246 2.818663 4.428764 1.086022 22 C 2.934277 3.284089 2.924210 4.361083 1.407968 23 H 3.145030 3.434537 2.817921 4.428085 2.167415 21 22 23 21 H 0.000000 22 C 2.167391 0.000000 23 H 2.498785 1.086006 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989853 1.356544 0.291327 2 6 0 0.991271 -1.356789 0.290520 3 6 0 2.080768 0.771964 -0.573920 4 1 0 2.018401 1.158189 -1.608073 5 1 0 3.054077 1.137694 -0.181649 6 6 0 2.081316 -0.770604 -0.574645 7 1 0 2.018720 -1.155907 -1.609137 8 1 0 3.055090 -1.136019 -0.183225 9 1 0 0.837086 -2.430128 0.187853 10 1 0 0.835137 2.429943 0.189745 11 6 0 -0.622545 -0.699287 -0.956201 12 1 0 -0.294890 -1.413749 -1.686922 13 6 0 -0.622552 0.700050 -0.955414 14 1 0 -0.295661 1.415021 -1.686064 15 8 0 -1.749050 -1.164349 -0.244343 16 8 0 -1.749467 1.164152 -0.243328 17 6 0 -2.404038 -0.000431 0.328154 18 1 0 -2.237715 -0.000924 1.413340 19 1 0 -3.449591 -0.000473 -0.004354 20 6 0 0.600776 -0.704683 1.452263 21 1 0 0.139192 -1.250577 2.269810 22 6 0 0.600161 0.703285 1.452794 23 1 0 0.138238 1.248208 2.270776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533720 1.0814050 0.9942660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.870550185379 2.563497074618 0.550528245115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.873231241309 -2.563959201959 0.549003236126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.932081076492 1.458799654769 -1.084551622186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 3.814224324027 2.188659097705 -3.038817571688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 5.771368337187 2.149929704255 -0.343266862313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 3.933117456133 -1.456231406297 -1.085921673632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.814828361371 -2.184348587334 -3.040828240293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 5.773283823270 -2.146765169995 -0.346245070698 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.581862491197 -4.592276040639 0.354990723241 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.578180643285 4.591927134718 0.358566085084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.176439372693 -1.321461337253 -1.806958017991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.557260781590 -2.671598677615 -3.187820587540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 -1.176453335312 1.322902360357 -1.805470803525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.558719245307 2.674001914903 -3.186199202518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 33 - 36 -3.305225065901 -2.200299853660 -0.461741352488 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 37 - 40 -3.306014303968 2.199929336271 -0.459823280463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -4.542973617188 -0.000813936338 0.620121189411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -4.228668697329 -0.001745484016 2.670825532653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -6.518782444583 -0.000893853664 -0.008227867583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 1.135302292747 -1.331657657325 2.744379342923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.263035231974 -2.363248057203 4.289319273685 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 1.134139372109 1.329016266219 2.745382787499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.261231121589 2.358771257258 4.291144749130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406011995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\endo_ts_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375852902E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.97D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.32D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.51D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.54D-09 Max=1.34D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07850 0.34281 0.04732 0.07146 -0.02367 2 1PX -0.01942 0.03430 -0.01572 -0.03907 0.12763 3 1PY -0.02806 -0.10653 0.00223 -0.03788 0.01327 4 1PZ -0.00059 0.01491 -0.00398 0.14881 -0.11345 5 2 C 1S 0.07843 0.34274 -0.04747 0.07241 -0.02250 6 1PX -0.01941 0.03419 0.01564 -0.03915 0.12768 7 1PY 0.02804 0.10656 0.00216 0.03772 -0.01312 8 1PZ -0.00056 0.01499 0.00396 0.14886 -0.11351 9 3 C 1S 0.05197 0.35855 0.01624 -0.16229 0.36113 10 1PX -0.01963 -0.06176 -0.00806 -0.01080 0.05277 11 1PY -0.00819 -0.05605 0.01027 0.02725 -0.06904 12 1PZ 0.00952 0.05333 0.00311 0.05522 -0.03092 13 4 H 1S 0.02106 0.13601 0.00912 -0.09984 0.16249 14 5 H 1S 0.01688 0.13862 0.00623 -0.06363 0.16922 15 6 C 1S 0.05195 0.35852 -0.01649 -0.16185 0.36177 16 1PX -0.01962 -0.06177 0.00807 -0.01091 0.05255 17 1PY 0.00818 0.05598 0.01024 -0.02757 0.06872 18 1PZ 0.00953 0.05338 -0.00313 0.05529 -0.03073 19 7 H 1S 0.02105 0.13600 -0.00921 -0.09964 0.16278 20 8 H 1S 0.01688 0.13860 -0.00633 -0.06344 0.16953 21 9 H 1S 0.02762 0.10991 -0.02651 0.00922 -0.00904 22 10 H 1S 0.02765 0.10995 0.02648 0.00877 -0.00960 23 11 C 1S 0.29777 0.08218 -0.15944 -0.34019 -0.26010 24 1PX -0.13712 0.09796 0.12173 -0.00281 0.00104 25 1PY 0.07167 0.01749 0.11276 -0.07185 -0.05846 26 1PZ 0.09581 -0.00360 -0.07634 0.05877 0.00774 27 12 H 1S 0.07466 0.05559 -0.06661 -0.15760 -0.09773 28 13 C 1S 0.29770 0.08237 0.15948 -0.34033 -0.26030 29 1PX -0.13705 0.09792 -0.12183 -0.00287 0.00095 30 1PY -0.07183 -0.01735 0.11258 0.07169 0.05831 31 1PZ 0.09566 -0.00353 0.07642 0.05888 0.00780 32 14 H 1S 0.07465 0.05564 0.06660 -0.15776 -0.09792 33 15 O 1S 0.46991 -0.14673 -0.62333 0.04736 0.07239 34 1PX 0.06622 0.03275 -0.06258 -0.16032 -0.15748 35 1PY 0.21026 -0.05237 -0.08794 0.04654 0.05129 36 1PZ -0.02408 -0.00931 0.02666 0.13817 0.10531 37 16 O 1S 0.46968 -0.14635 0.62353 0.04744 0.07260 38 1PX 0.06625 0.03280 0.06255 -0.16039 -0.15760 39 1PY -0.21018 0.05234 -0.08806 -0.04675 -0.05149 40 1PZ -0.02421 -0.00929 -0.02665 0.13815 0.10531 41 17 C 1S 0.32743 -0.12254 0.00019 0.32598 0.30478 42 1PX 0.15188 -0.02442 0.00000 -0.02604 -0.03259 43 1PY 0.00005 0.00005 0.24857 0.00002 0.00007 44 1PZ -0.11809 0.03798 0.00007 0.03215 0.00048 45 18 H 1S 0.10655 -0.03310 0.00006 0.16318 0.12528 46 19 H 1S 0.09841 -0.04772 0.00007 0.15060 0.14901 47 20 C 1S 0.07830 0.31890 -0.02264 0.34740 -0.26092 48 1PX -0.00693 0.04179 0.00274 -0.00623 0.03279 49 1PY 0.01520 0.05633 0.01634 0.08224 -0.06053 50 1PZ -0.03267 -0.10648 0.01280 0.00619 -0.00126 51 21 H 1S 0.02533 0.09111 -0.01101 0.14482 -0.11111 52 22 C 1S 0.07833 0.31890 0.02247 0.34692 -0.26143 53 1PX -0.00692 0.04182 -0.00279 -0.00623 0.03266 54 1PY -0.01516 -0.05621 0.01639 -0.08259 0.06019 55 1PZ -0.03271 -0.10654 -0.01274 0.00632 -0.00097 56 23 H 1S 0.02534 0.09111 0.01097 0.14462 -0.11133 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S 0.45042 -0.01739 0.08650 -0.05595 0.36697 2 1PX 0.02358 -0.03112 0.02995 0.18350 -0.01677 3 1PY 0.01794 -0.00427 -0.00697 0.00349 0.13522 4 1PZ 0.01945 -0.02975 0.10398 -0.23221 -0.02717 5 2 C 1S -0.45036 -0.01724 -0.08704 0.05573 0.36691 6 1PX -0.02332 -0.03106 -0.02982 -0.18346 -0.01683 7 1PY 0.01793 0.00422 -0.00666 0.00324 -0.13521 8 1PZ -0.01943 -0.02968 -0.10386 0.23229 -0.02731 9 3 C 1S 0.24964 -0.05807 0.01012 0.35339 -0.14463 10 1PX -0.06398 -0.03203 0.00628 0.02914 -0.16669 11 1PY 0.14705 0.00947 0.00643 0.19061 0.15107 12 1PZ 0.05253 -0.01772 0.03326 -0.03592 0.11411 13 4 H 1S 0.11803 -0.01050 -0.01804 0.21524 -0.09223 14 5 H 1S 0.11738 -0.04290 0.01548 0.19983 -0.09832 15 6 C 1S -0.24913 -0.05795 -0.00992 -0.35327 -0.14479 16 1PX 0.06395 -0.03202 -0.00610 -0.02916 -0.16658 17 1PY 0.14724 -0.00955 0.00666 0.19067 -0.15121 18 1PZ -0.05241 -0.01770 -0.03337 0.03603 0.11399 19 7 H 1S -0.11785 -0.01043 0.01815 -0.21516 -0.09228 20 8 H 1S -0.11712 -0.04283 -0.01535 -0.19977 -0.09844 21 9 H 1S -0.21565 -0.00741 -0.02326 0.02645 0.25166 22 10 H 1S 0.21565 -0.00751 0.02287 -0.02661 0.25165 23 11 C 1S -0.08387 0.24789 0.34483 0.06163 -0.04191 24 1PX -0.05069 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0.86795 23 11 C 1S 1.12964 24 1PX 0.88921 25 1PY 0.97595 26 1PZ 0.99909 27 12 H 1S 0.82531 28 13 C 1S 1.12966 29 1PX 0.88914 30 1PY 0.97601 31 1PZ 0.99902 32 14 H 1S 0.82534 33 15 O 1S 1.85723 34 1PX 1.45281 35 1PY 1.40158 36 1PZ 1.71419 37 16 O 1S 1.85725 38 1PX 1.45278 39 1PY 1.40143 40 1PZ 1.71449 41 17 C 1S 1.12671 42 1PX 0.96818 43 1PY 0.68783 44 1PZ 1.00384 45 18 H 1S 0.87367 46 19 H 1S 0.87190 47 20 C 1S 1.10352 48 1PX 1.05070 49 1PY 1.00041 50 1PZ 1.01969 51 21 H 1S 0.85670 52 22 C 1S 1.10353 53 1PX 1.05093 54 1PY 1.00038 55 1PZ 1.01977 56 23 H 1S 0.85668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264596 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870739 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867934 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867946 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993881 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825314 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825344 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425811 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425951 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871903 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174317 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856699 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.174615 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096509 2 C -0.096827 3 C -0.264596 4 H 0.129268 5 H 0.142184 6 C -0.264512 7 H 0.129261 8 H 0.142174 9 H 0.132066 10 H 0.132054 11 C 0.006119 12 H 0.174686 13 C 0.006173 14 H 0.174656 15 O -0.425811 16 O -0.425951 17 C 0.213446 18 H 0.126328 19 H 0.128097 20 C -0.174317 21 H 0.143301 22 C -0.174615 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035545 2 C 0.035240 3 C 0.006856 6 C 0.006924 11 C 0.180805 13 C 0.180829 15 O -0.425811 16 O -0.425951 17 C 0.467871 20 C -0.031016 22 C -0.031292 APT charges: 1 1 C -0.033582 2 C -0.034050 3 C -0.275305 4 H 0.120277 5 H 0.137786 6 C -0.275266 7 H 0.120275 8 H 0.137796 9 H 0.123938 10 H 0.124027 11 C 0.147988 12 H 0.159862 13 C 0.147217 14 H 0.160036 15 O -0.592617 16 O -0.592303 17 C 0.387588 18 H 0.060214 19 H 0.104250 20 C -0.220164 21 H 0.156475 22 C -0.220931 23 H 0.156544 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090445 2 C 0.089888 3 C -0.017242 6 C -0.017195 11 C 0.307850 13 C 0.307254 15 O -0.592617 16 O -0.592303 17 C 0.552052 20 C -0.063689 22 C -0.064386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= 0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406011995D+02 E-N=-6.880737551981D+02 KE=-3.752890448688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023684 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964273 -0.969556 5 O -0.953677 -0.967531 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735989 9 O -0.787713 -0.817667 10 O -0.765502 -0.794922 11 O -0.658268 -0.633348 12 O -0.634237 -0.606767 13 O -0.621555 -0.602757 14 O -0.602486 -0.640954 15 O -0.583671 -0.555582 16 O -0.567803 -0.543471 17 O -0.552642 -0.507345 18 O -0.528802 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493957 21 O -0.493851 -0.487839 22 O -0.486208 -0.342739 23 O -0.463795 -0.415794 24 O -0.461727 -0.470806 25 O -0.443940 -0.403965 26 O -0.429388 -0.448085 27 O -0.423915 -0.445386 28 O -0.388789 -0.382052 29 O -0.308450 -0.370853 30 O -0.298958 -0.302335 31 V 0.016328 -0.300389 32 V 0.017879 -0.285214 33 V 0.061142 -0.190745 34 V 0.083463 -0.151130 35 V 0.089342 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214546 38 V 0.148815 -0.227469 39 V 0.162428 -0.159821 40 V 0.168107 -0.154135 41 V 0.173744 -0.219007 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267240 45 V 0.192293 -0.245690 46 V 0.199764 -0.226003 47 V 0.207498 -0.259818 48 V 0.208363 -0.240234 49 V 0.212162 -0.257049 50 V 0.217985 -0.270275 51 V 0.219140 -0.261647 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215544 Total kinetic energy from orbitals=-3.752890448688D+01 Exact polarizability: 83.333 -0.005 86.558 2.902 0.014 76.886 Approx polarizability: 57.132 -0.007 83.071 0.867 0.020 68.596 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 --- -936.0746 -2.1523 -1.4588 -0.0203 0.0809 0.6610 Low frequencies --- 2.5845 77.0653 127.1913 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3990660 6.6542764 9.7279338 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 -- -936.0746 77.0653 127.1913 Red. masses -- 6.6525 3.9373 4.6137 Frc consts -- 3.4345 0.0138 0.0440 IR Inten -- 0.6455 0.0855 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.07 0.24 -0.16 -0.06 0.01 0.20 0.10 0.16 2 6 0.23 -0.07 0.24 0.16 -0.06 -0.01 -0.20 0.10 -0.16 3 6 -0.01 0.00 0.00 -0.03 0.08 0.08 0.13 0.06 0.12 4 1 -0.07 0.01 0.01 0.09 0.18 0.11 0.22 0.23 0.17 5 1 0.03 -0.02 -0.06 -0.09 0.07 0.24 0.17 -0.16 0.20 6 6 -0.01 0.00 0.00 0.03 0.08 -0.08 -0.13 0.06 -0.12 7 1 -0.07 -0.01 0.01 -0.09 0.18 -0.11 -0.22 0.23 -0.17 8 1 0.03 0.02 -0.06 0.09 0.07 -0.24 -0.17 -0.16 -0.20 9 1 0.03 -0.02 0.00 0.26 -0.07 -0.04 -0.18 0.09 -0.14 10 1 0.03 0.02 0.00 -0.26 -0.07 0.04 0.18 0.09 0.14 11 6 -0.24 0.13 -0.22 -0.05 -0.07 0.05 0.04 -0.12 0.08 12 1 0.28 -0.13 0.30 -0.08 -0.18 0.15 -0.16 -0.12 -0.03 13 6 -0.24 -0.13 -0.22 0.05 -0.07 -0.05 -0.04 -0.12 -0.08 14 1 0.28 0.13 0.30 0.08 -0.18 -0.15 0.16 -0.12 0.03 15 8 0.00 -0.01 0.01 -0.03 0.06 0.16 -0.01 -0.06 0.11 16 8 0.00 0.01 0.01 0.03 0.06 -0.16 0.01 -0.06 -0.11 17 6 -0.02 0.00 0.01 0.00 0.17 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 0.11 0.00 19 1 -0.02 0.00 0.01 0.00 0.15 0.00 0.00 -0.04 0.00 20 6 0.03 -0.11 -0.06 0.09 -0.12 -0.01 -0.05 0.04 -0.05 21 1 -0.20 0.05 -0.08 0.16 -0.19 -0.01 -0.05 0.01 -0.08 22 6 0.03 0.11 -0.06 -0.09 -0.12 0.01 0.05 0.04 0.05 23 1 -0.20 -0.05 -0.08 -0.16 -0.19 0.01 0.05 0.01 0.08 4 5 6 A A A Frequencies -- 158.5933 182.4375 203.9589 Red. masses -- 2.9484 2.2861 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2267 0.0947 7.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.05 -0.01 0.08 0.01 0.00 -0.07 2 6 -0.05 0.00 -0.03 -0.05 -0.01 -0.08 0.01 0.00 -0.07 3 6 0.01 0.00 0.05 -0.09 0.01 -0.10 0.08 0.00 0.02 4 1 0.09 0.00 0.05 -0.39 -0.13 -0.14 0.17 0.00 0.02 5 1 -0.02 0.00 0.13 -0.03 0.17 -0.40 0.05 0.00 0.10 6 6 0.01 0.00 0.05 0.09 0.01 0.10 0.08 0.00 0.02 7 1 0.09 0.00 0.05 0.39 -0.13 0.14 0.17 0.00 0.02 8 1 -0.02 0.00 0.13 0.03 0.17 0.40 0.05 0.00 0.10 9 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 0.04 -0.01 -0.09 10 1 -0.05 0.00 -0.05 0.07 0.00 0.15 0.04 0.01 -0.09 11 6 -0.01 0.00 -0.09 0.04 0.02 0.03 -0.02 0.00 0.00 12 1 -0.04 0.00 -0.10 -0.02 0.04 -0.01 -0.08 0.00 -0.02 13 6 -0.01 0.00 -0.09 -0.04 0.02 -0.03 -0.02 0.00 0.00 14 1 -0.04 0.00 -0.10 0.02 0.04 0.01 -0.08 0.00 -0.02 15 8 0.05 0.01 0.00 0.07 0.02 0.10 0.10 -0.01 0.19 16 8 0.05 -0.01 0.00 -0.07 0.02 -0.10 0.10 0.01 0.19 17 6 0.22 0.00 0.21 0.00 0.03 0.00 -0.11 0.00 -0.08 18 1 0.56 0.00 0.16 0.00 0.13 0.00 -0.52 0.00 -0.02 19 1 0.12 0.00 0.54 0.00 -0.06 0.00 0.01 0.00 -0.47 20 6 -0.14 0.00 -0.06 -0.05 -0.07 -0.04 -0.13 0.00 -0.12 21 1 -0.20 0.00 -0.10 -0.12 -0.09 -0.09 -0.25 0.00 -0.19 22 6 -0.14 0.00 -0.06 0.05 -0.07 0.04 -0.13 0.00 -0.12 23 1 -0.20 0.00 -0.10 0.12 -0.09 0.09 -0.25 0.00 -0.19 7 8 9 A A A Frequencies -- 224.7408 256.3741 359.3526 Red. masses -- 4.4984 4.4625 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4270 2.7744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 2 6 0.01 -0.04 0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 3 6 0.06 -0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 4 1 0.28 -0.01 0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 5 1 0.03 -0.24 0.29 0.15 0.00 0.26 0.06 0.01 -0.30 6 6 -0.06 -0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 7 1 -0.28 -0.01 -0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 8 1 -0.03 -0.24 -0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 9 1 -0.06 -0.04 0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 10 1 0.06 -0.04 -0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 11 6 0.07 0.17 -0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 12 1 0.13 0.24 -0.05 -0.06 0.01 0.09 0.12 0.01 0.14 13 6 -0.07 0.17 0.01 -0.08 0.00 0.09 0.10 0.01 0.15 14 1 -0.13 0.24 0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 15 8 0.24 0.02 0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 16 8 -0.24 0.02 -0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 17 6 0.00 -0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 18 1 0.00 0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 19 1 0.00 -0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 20 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 21 1 0.05 0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 22 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 23 1 -0.05 0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 456.2475 527.1976 535.0049 Red. masses -- 2.5009 5.0137 4.4473 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5443 1.2031 1.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.05 0.11 -0.03 -0.10 0.00 -0.05 -0.08 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.10 0.00 -0.05 0.08 3 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 4 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 5 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 6 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 7 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 8 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 9 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 10 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 11 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 12 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 13 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 14 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 15 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 16 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 20 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.12 -0.11 0.06 21 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 22 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 23 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 13 14 15 A A A Frequencies -- 569.9095 695.6774 769.0928 Red. masses -- 5.8598 6.8212 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3530 0.4107 16.3008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 2 6 -0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 -0.15 0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 4 1 0.07 -0.04 0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 5 1 -0.13 -0.12 0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 6 6 -0.15 -0.04 0.12 -0.01 0.00 0.01 0.05 0.00 0.08 7 1 0.07 0.04 0.08 -0.02 0.01 0.00 -0.36 0.26 -0.02 8 1 -0.13 0.12 0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 9 1 -0.03 -0.33 0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 10 1 -0.03 0.33 0.03 0.04 0.03 0.05 0.05 0.04 0.02 11 6 0.06 0.00 0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 12 1 0.12 0.02 0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 13 6 0.06 0.00 0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 14 1 0.12 -0.02 0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 15 8 0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 16 8 0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 17 6 0.01 0.00 -0.01 -0.22 0.00 0.18 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.43 0.00 0.22 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 20 6 0.10 -0.02 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.10 0.19 -0.05 0.03 0.01 0.02 0.08 0.02 0.04 22 6 0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.10 -0.19 -0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 16 17 18 A A A Frequencies -- 778.1678 788.7128 824.0770 Red. masses -- 5.5395 1.1473 2.2543 Frc consts -- 1.9763 0.4205 0.9020 IR Inten -- 1.1542 50.1458 16.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.02 -0.02 -0.01 -0.03 0.11 -0.03 2 6 0.04 0.07 0.02 -0.02 0.02 -0.01 0.03 0.11 0.03 3 6 -0.05 -0.03 0.00 0.00 0.01 0.02 -0.09 -0.04 0.01 4 1 0.05 -0.04 0.00 -0.11 -0.07 -0.01 0.11 -0.05 0.00 5 1 -0.09 -0.03 0.11 0.01 0.08 -0.10 -0.15 -0.05 0.22 6 6 0.05 -0.03 0.00 0.00 -0.01 0.02 0.09 -0.04 -0.01 7 1 -0.05 -0.04 0.00 -0.11 0.07 -0.01 -0.10 -0.05 0.00 8 1 0.09 -0.03 -0.11 0.01 -0.08 -0.10 0.15 -0.05 -0.22 9 1 -0.28 0.13 -0.24 -0.40 0.09 -0.25 -0.21 0.16 -0.19 10 1 0.27 0.13 0.23 -0.40 -0.09 -0.25 0.22 0.16 0.19 11 6 -0.11 0.25 0.17 0.02 0.02 0.03 0.08 -0.07 -0.04 12 1 -0.16 0.26 0.13 0.11 -0.01 0.10 -0.26 0.10 -0.36 13 6 0.11 0.25 -0.17 0.02 -0.02 0.03 -0.08 -0.07 0.04 14 1 0.16 0.26 -0.13 0.11 0.01 0.10 0.26 0.10 0.36 15 8 -0.16 -0.14 0.09 0.01 0.01 -0.01 0.01 0.03 -0.01 16 8 0.16 -0.14 -0.09 0.00 -0.01 -0.01 -0.01 0.03 0.01 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 20 6 0.00 -0.04 0.06 0.06 -0.01 0.01 -0.02 -0.06 0.12 21 1 -0.10 -0.04 -0.01 -0.40 0.06 -0.20 -0.19 -0.02 0.03 22 6 0.00 -0.04 -0.06 0.06 0.01 0.01 0.02 -0.06 -0.12 23 1 0.10 -0.04 0.01 -0.40 -0.06 -0.20 0.19 -0.02 -0.03 19 20 21 A A A Frequencies -- 860.8046 862.1662 931.7790 Red. masses -- 1.3639 1.1640 1.6621 Frc consts -- 0.5954 0.5098 0.8502 IR Inten -- 18.4323 14.0453 1.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.03 0.03 0.02 -0.01 -0.08 -0.01 2 6 -0.01 0.08 -0.01 0.03 -0.02 0.02 0.01 -0.08 0.01 3 6 -0.02 -0.02 0.02 -0.02 0.01 -0.01 0.02 0.03 -0.06 4 1 -0.02 -0.03 0.01 0.08 0.11 0.03 0.16 0.07 -0.05 5 1 -0.01 -0.04 0.02 0.01 -0.14 0.08 -0.04 0.06 0.08 6 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.01 -0.02 0.08 -0.12 0.03 -0.16 0.07 0.05 8 1 0.01 -0.07 -0.04 0.01 0.13 0.08 0.04 0.06 -0.08 9 1 -0.19 0.11 -0.15 0.08 -0.03 0.09 -0.49 0.03 -0.27 10 1 0.17 0.10 0.13 0.11 0.05 0.12 0.48 0.03 0.26 11 6 -0.06 -0.01 -0.02 0.00 -0.03 -0.02 0.01 -0.02 0.01 12 1 0.43 -0.27 0.46 -0.31 0.14 -0.32 0.04 -0.01 0.01 13 6 0.06 -0.01 0.03 0.01 0.02 -0.01 -0.01 -0.02 -0.01 14 1 -0.36 -0.24 -0.39 -0.39 -0.18 -0.40 -0.04 -0.01 -0.02 15 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 16 8 -0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.06 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 6 -0.01 -0.04 0.04 0.04 0.01 0.04 0.11 0.04 -0.03 21 1 0.02 -0.06 0.04 -0.35 0.05 -0.15 -0.26 0.07 -0.21 22 6 0.00 -0.04 -0.04 0.05 -0.01 0.03 -0.11 0.04 0.03 23 1 0.05 -0.05 0.00 -0.35 -0.06 -0.15 0.26 0.07 0.21 22 23 24 A A A Frequencies -- 945.5569 958.4797 970.0131 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8041 1.1376 IR Inten -- 0.0785 0.0000 56.4879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 2 6 -0.03 0.05 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.06 0.05 0.05 -0.01 0.05 0.00 0.00 -0.01 4 1 -0.05 -0.16 0.00 -0.18 -0.05 0.03 0.04 -0.01 -0.02 5 1 -0.08 0.08 0.03 0.14 -0.04 -0.20 -0.02 0.01 0.02 6 6 -0.04 0.06 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.01 7 1 -0.05 0.16 0.00 0.18 -0.05 -0.03 -0.04 -0.01 0.02 8 1 -0.08 -0.08 0.03 -0.14 -0.04 0.20 0.02 0.01 -0.02 9 1 0.46 -0.05 0.22 0.22 -0.02 0.16 -0.03 0.01 -0.03 10 1 0.46 0.05 0.22 -0.22 -0.02 -0.16 0.03 0.01 0.03 11 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.04 -0.01 0.02 12 1 0.12 -0.17 0.20 -0.02 -0.01 0.01 -0.39 -0.30 0.14 13 6 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 0.00 -0.02 14 1 0.12 0.17 0.20 0.02 -0.01 -0.01 0.39 -0.30 -0.14 15 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.12 0.00 16 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.12 0.00 17 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 19 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 20 6 0.07 0.01 -0.01 0.10 -0.02 0.06 0.00 0.00 -0.01 21 1 -0.24 0.01 -0.18 -0.50 0.01 -0.25 0.01 0.00 0.00 22 6 0.06 -0.01 -0.01 -0.10 -0.02 -0.06 0.00 0.00 0.01 23 1 -0.24 -0.01 -0.18 0.50 0.01 0.25 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 992.3980 997.4106 1006.3347 Red. masses -- 1.4932 2.3952 1.6743 Frc consts -- 0.8665 1.4039 0.9990 IR Inten -- 0.7629 4.0095 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 2 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 4 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 5 1 0.01 0.02 -0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 6 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 7 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 8 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 9 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.12 10 1 -0.01 0.01 0.05 -0.03 0.12 0.44 0.33 0.02 0.13 11 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 12 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 13 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 14 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 15 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 16 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 17 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 18 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 19 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 20 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.02 0.03 21 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 22 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 23 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 28 29 30 A A A Frequencies -- 1036.7795 1043.7073 1049.4085 Red. masses -- 1.1221 1.7904 2.1144 Frc consts -- 0.7107 1.1491 1.3719 IR Inten -- 4.8418 35.4824 12.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 4 1 0.01 0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 5 1 -0.01 0.00 0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 6 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 7 1 -0.01 0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 8 1 0.01 0.00 -0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 9 1 0.03 -0.01 0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 10 1 -0.03 -0.01 -0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 11 6 0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 12 1 0.17 0.09 -0.04 0.40 0.42 -0.21 0.11 -0.04 0.08 13 6 -0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 14 1 -0.17 0.09 0.04 0.41 -0.42 -0.22 -0.11 -0.04 -0.08 15 8 -0.04 -0.02 -0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 16 8 0.04 -0.02 0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 17 6 0.00 0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 18 1 0.00 0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 19 1 0.00 -0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 21 1 -0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 22 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 23 1 0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 31 32 33 A A A Frequencies -- 1064.7044 1091.6348 1111.7099 Red. masses -- 3.9903 2.7108 1.7738 Frc consts -- 2.6651 1.9033 1.2916 IR Inten -- 0.2481 21.4324 15.6216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 2 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 3 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 4 1 -0.03 0.08 0.04 0.15 -0.21 -0.12 -0.26 0.33 0.17 5 1 -0.08 0.07 0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 6 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 7 1 0.03 0.08 -0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 8 1 0.08 0.07 -0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 9 1 0.06 -0.03 0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 10 1 -0.06 -0.03 -0.02 0.13 0.03 -0.02 -0.14 -0.06 0.37 11 6 -0.18 -0.02 0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 12 1 -0.38 0.09 -0.09 0.04 0.34 -0.11 0.09 0.13 -0.01 13 6 0.18 -0.02 -0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 14 1 0.38 0.09 0.09 0.05 -0.33 -0.11 0.09 -0.13 -0.01 15 8 0.13 -0.05 -0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 16 8 -0.13 -0.05 0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 17 6 0.00 0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 18 1 0.00 0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 19 1 0.00 -0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 20 6 0.01 0.00 0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 21 1 -0.08 0.14 0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 22 6 -0.01 0.00 -0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 23 1 0.08 0.14 -0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 34 35 36 A A A Frequencies -- 1140.7022 1141.6744 1167.4101 Red. masses -- 1.3701 1.1135 2.5704 Frc consts -- 1.0504 0.8551 2.0640 IR Inten -- 4.6108 1.6787 184.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.02 0.02 0.00 0.01 0.01 -0.01 0.01 2 6 0.07 0.05 0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 3 6 -0.05 0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 4 1 0.13 -0.26 -0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 5 1 -0.23 0.33 0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 6 6 -0.05 -0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 7 1 0.13 0.26 -0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 8 1 -0.23 -0.33 0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 9 1 -0.25 0.06 0.26 -0.05 -0.01 0.08 -0.06 0.01 0.07 10 1 -0.25 -0.06 0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 11 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 12 1 -0.15 -0.06 -0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 13 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 14 1 -0.15 0.06 -0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 15 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 16 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.10 18 1 -0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 19 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 0.07 20 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 21 1 0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 22 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 23 1 0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 -0.06 0.03 37 38 39 A A A Frequencies -- 1173.5281 1190.3261 1192.2732 Red. masses -- 1.2154 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0178 0.0070 3.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 2 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 3 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 -0.01 0.00 0.00 5 1 -0.05 0.05 0.05 0.03 -0.06 0.01 -0.01 0.01 0.01 6 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.03 -0.18 0.06 0.01 0.00 0.00 8 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 0.01 0.01 -0.01 9 1 -0.04 0.04 0.02 0.30 0.00 -0.49 -0.03 0.01 0.05 10 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 0.03 0.01 -0.05 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 0.04 12 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 0.37 0.39 -0.20 13 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.04 14 1 -0.07 0.03 0.00 -0.06 0.03 0.01 -0.37 0.39 0.20 15 8 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.05 0.03 16 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.05 -0.03 17 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 18 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 19 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 20 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.07 0.61 0.30 -0.05 0.31 0.16 0.01 -0.06 -0.03 22 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 -0.01 -0.06 0.03 40 41 42 A A A Frequencies -- 1201.4151 1269.9938 1276.9324 Red. masses -- 1.1078 1.1119 1.5427 Frc consts -- 0.9421 1.0567 1.4821 IR Inten -- 1.8942 15.8613 4.4021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 3 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 4 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 5 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.27 6 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 7 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 8 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 9 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 10 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 11 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 13 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 15 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 19 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 20 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 22 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 43 44 45 A A A Frequencies -- 1285.3350 1287.3878 1301.8244 Red. masses -- 1.4474 1.1222 1.5248 Frc consts -- 1.4089 1.0958 1.5226 IR Inten -- 39.2524 2.5180 9.8422 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.03 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.01 -0.03 3 6 -0.08 0.09 0.05 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.45 0.09 0.02 -0.02 -0.02 -0.01 0.06 -0.06 -0.03 5 1 0.09 0.15 -0.40 0.00 -0.02 0.03 0.04 -0.06 -0.04 6 6 -0.08 -0.09 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.45 -0.09 0.01 -0.02 0.02 -0.01 -0.06 -0.06 0.03 8 1 0.09 -0.15 -0.40 0.00 0.02 0.03 -0.04 -0.06 0.04 9 1 0.15 0.02 -0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 10 1 0.15 -0.02 -0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 11 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.05 -0.04 12 1 0.01 0.00 0.01 0.04 0.02 -0.02 -0.10 -0.13 0.08 13 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.05 0.04 14 1 0.01 0.00 0.01 0.04 -0.02 -0.02 0.11 -0.13 -0.08 15 8 0.00 0.00 0.00 -0.02 0.01 0.02 -0.05 -0.03 0.03 16 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.05 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.13 0.00 18 1 -0.01 0.00 0.00 0.71 0.00 -0.07 0.00 -0.58 0.00 19 1 0.00 0.00 0.01 0.17 0.00 -0.67 0.00 -0.60 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 -0.02 0.13 0.08 -0.01 0.02 0.01 -0.03 0.19 0.11 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 23 1 -0.02 -0.13 0.08 -0.01 -0.02 0.01 0.03 0.19 -0.11 46 47 48 A A A Frequencies -- 1305.4130 1345.4640 1394.4971 Red. masses -- 1.3635 1.8489 4.6165 Frc consts -- 1.3690 1.9720 5.2893 IR Inten -- 2.3089 17.2324 35.6980 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.06 -0.05 0.05 0.05 -0.12 -0.08 0.04 2 6 -0.05 -0.02 0.06 0.05 0.05 -0.05 -0.12 0.08 0.04 3 6 0.00 -0.03 0.01 0.11 -0.11 -0.09 0.02 0.02 0.00 4 1 -0.12 0.14 0.07 -0.15 0.42 0.15 0.09 -0.10 -0.04 5 1 -0.08 0.14 0.08 -0.17 0.38 0.10 0.13 -0.18 -0.13 6 6 0.00 -0.03 -0.01 -0.11 -0.11 0.09 0.02 -0.02 0.00 7 1 0.12 0.14 -0.07 0.15 0.42 -0.15 0.09 0.10 -0.04 8 1 0.08 0.14 -0.08 0.17 0.38 -0.10 0.13 0.18 -0.13 9 1 0.20 -0.01 -0.31 0.03 0.03 0.00 0.09 0.01 0.22 10 1 -0.20 -0.01 0.31 -0.03 0.03 0.00 0.09 -0.01 0.22 11 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 12 1 -0.06 -0.07 0.04 0.01 0.01 -0.01 -0.42 0.10 -0.01 13 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 14 1 0.06 -0.07 -0.04 -0.01 0.01 0.01 -0.42 -0.10 -0.01 15 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 16 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 17 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 18 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 19 1 0.00 -0.24 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 20 6 -0.01 0.06 0.03 0.00 -0.03 -0.01 0.03 -0.18 -0.07 21 1 0.06 -0.40 -0.23 -0.02 0.19 0.11 0.06 -0.03 0.03 22 6 0.01 0.06 -0.03 0.00 -0.03 0.01 0.03 0.18 -0.07 23 1 -0.06 -0.40 0.23 0.02 0.19 -0.11 0.06 0.03 0.03 49 50 51 A A A Frequencies -- 1441.5792 1557.3715 1607.2746 Red. masses -- 3.4396 8.7812 7.9800 Frc consts -- 4.2115 12.5485 12.1459 IR Inten -- 1.2784 17.1332 5.9537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 4 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 5 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 6 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 7 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 8 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.06 0.06 9 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 10 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 11 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 12 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 13 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 14 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.03 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 21 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 22 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 23 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 52 53 54 A A A Frequencies -- 2653.2072 2661.2401 2675.5225 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5039 25.0302 69.6886 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 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 5 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 6 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 7 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 8 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 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 55 56 57 A A A Frequencies -- 2699.4904 2737.0324 2738.5949 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6713 4.7060 IR Inten -- 28.9552 1.0342 25.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 4 1 0.00 0.00 -0.01 0.03 -0.16 0.43 -0.02 0.08 -0.22 5 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.17 0.06 0.07 6 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 7 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.11 0.30 8 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.23 0.08 -0.10 9 1 0.00 0.00 0.00 0.05 0.32 0.03 0.07 0.50 0.05 10 1 0.00 0.00 0.00 -0.05 0.32 -0.04 -0.08 0.53 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 12 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 14 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.00 0.00 0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.01 0.03 -0.04 -0.06 0.06 -0.07 -0.11 58 59 60 A A A Frequencies -- 2738.7419 2742.8096 2748.2410 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6282 4.7458 4.7803 IR Inten -- 39.2263 9.6943 204.8670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 2 6 0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 3 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.04 -0.18 0.51 0.01 -0.04 0.12 0.00 -0.01 0.04 5 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 6 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.03 0.17 0.47 0.01 0.04 0.12 0.00 -0.01 -0.03 8 1 -0.37 0.13 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 9 1 -0.03 -0.20 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 10 1 -0.02 0.13 -0.01 0.09 -0.62 0.07 0.04 -0.29 0.03 11 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 12 1 0.00 0.01 0.01 0.07 -0.13 -0.14 0.20 -0.42 -0.43 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 14 1 0.01 0.02 -0.02 0.06 0.13 -0.13 -0.21 -0.43 0.44 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 -0.06 -0.08 0.11 0.02 0.02 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.01 -0.06 0.07 0.11 -0.02 0.02 0.03 61 62 63 A A A Frequencies -- 2754.8560 2758.5162 2769.1141 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1608 65.8442 57.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 8 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 9 1 0.02 0.15 0.02 0.02 0.17 0.02 -0.03 -0.18 -0.02 10 1 0.02 -0.15 0.02 -0.02 0.17 -0.02 -0.03 0.18 -0.02 11 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 12 1 -0.21 0.44 0.45 0.01 -0.02 -0.02 0.04 -0.09 -0.09 13 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.21 -0.43 0.45 -0.01 -0.02 0.02 0.04 0.09 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 0.00 -0.01 -0.02 -0.03 0.04 0.02 0.02 -0.04 21 1 -0.08 -0.09 0.14 0.28 0.34 -0.52 -0.28 -0.33 0.50 22 6 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.02 -0.02 -0.04 23 1 -0.08 0.09 0.14 -0.28 0.34 0.52 -0.28 0.33 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.910661668.885591815.14922 X 0.99938 0.00002 -0.03514 Y -0.00002 1.00000 -0.00007 Z 0.03514 0.00007 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08140 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.6 (Joules/Mol) 112.09909 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.18 262.49 293.45 (Kelvin) 323.35 368.86 517.03 656.44 758.52 769.75 819.97 1000.92 1106.55 1119.61 1134.78 1185.66 1238.50 1240.46 1340.62 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.86 1531.87 1570.62 1599.50 1641.21 1642.61 1679.64 1688.44 1712.61 1715.41 1728.57 1827.24 1837.22 1849.31 1852.26 1873.03 1878.20 1935.82 2006.37 2074.11 2240.71 2312.51 3817.37 3828.93 3849.48 3883.96 3937.97 3940.22 3940.43 3946.29 3954.10 3963.62 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526152D-66 -66.278889 -152.612782 Total V=0 0.776638D+16 15.890218 36.588580 Vib (Bot) 0.119179D-79 -79.923799 -184.031349 Vib (Bot) 1 0.267352D+01 0.427083 0.983396 Vib (Bot) 2 0.160394D+01 0.205189 0.472464 Vib (Bot) 3 0.127529D+01 0.105609 0.243174 Vib (Bot) 4 0.110000D+01 0.041392 0.095308 Vib (Bot) 5 0.976133D+00 -0.010491 -0.024156 Vib (Bot) 6 0.878376D+00 -0.056319 -0.129680 Vib (Bot) 7 0.758954D+00 -0.119785 -0.275814 Vib (Bot) 8 0.510278D+00 -0.292193 -0.672800 Vib (Bot) 9 0.373952D+00 -0.427184 -0.983627 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190241 Vib (Bot) 11 0.297534D+00 -0.526463 -1.212226 Vib (Bot) 12 0.270077D+00 -0.568513 -1.309050 Vib (V=0) 0.175917D+03 2.245308 5.170013 Vib (V=0) 1 0.321987D+01 0.507839 1.169342 Vib (V=0) 2 0.218007D+01 0.338470 0.779356 Vib (V=0) 3 0.186981D+01 0.271796 0.625834 Vib (V=0) 4 0.170830D+01 0.232565 0.535500 Vib (V=0) 5 0.159674D+01 0.203234 0.467963 Vib (V=0) 6 0.151072D+01 0.179183 0.412583 Vib (V=0) 7 0.140885D+01 0.148865 0.342775 Vib (V=0) 8 0.121441D+01 0.084366 0.194259 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034159 0.078654 Vib (V=0) 12 0.106828D+01 0.028685 0.066049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598868D+06 5.777331 13.302796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008459 -0.000008826 -0.000004305 2 6 0.000004480 0.000010014 -0.000023009 3 6 0.000002104 0.000003354 0.000001594 4 1 0.000002518 0.000002678 -0.000000519 5 1 -0.000000462 -0.000003225 -0.000002974 6 6 -0.000003599 -0.000002805 -0.000000822 7 1 0.000002046 -0.000003618 -0.000000435 8 1 -0.000000750 0.000002002 -0.000002407 9 1 -0.000004009 0.000003709 0.000002648 10 1 -0.000001748 0.000000030 0.000001323 11 6 -0.000010776 0.000024810 0.000012876 12 1 -0.000003708 0.000000198 -0.000007627 13 6 -0.000001088 -0.000025528 -0.000001714 14 1 -0.000002419 -0.000000196 -0.000000594 15 8 0.000005603 0.000001791 0.000004234 16 8 -0.000004105 -0.000000156 -0.000002166 17 6 -0.000002491 0.000002063 0.000004329 18 1 0.000000392 -0.000000126 0.000000320 19 1 0.000000016 0.000000095 -0.000000569 20 6 0.000018185 -0.000036384 0.000014753 21 1 -0.000003141 -0.000000258 0.000001599 22 6 0.000013158 0.000030268 0.000002763 23 1 -0.000001747 0.000000109 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036384 RMS 0.000009073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024077 RMS 0.000003820 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 --- -0.09661 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05785 Eigenvalues --- 0.06609 0.06666 0.06881 0.07120 0.07185 Eigenvalues --- 0.07811 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24600 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32603 0.34189 0.34695 0.38082 0.42072 Eigenvalues --- 0.49368 0.51819 0.57761 Eigenvectors required to have negative eigenvalues: R3 R7 R15 R24 R4 1 -0.59129 -0.59069 0.15914 -0.15656 0.14137 R8 D65 D63 D72 D68 1 0.14122 0.13940 -0.13936 -0.11100 0.11085 Angle between quadratic step and forces= 77.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023001 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85367 R2 2.05836 0.00000 0.00000 -0.00003 -0.00003 2.05833 R3 4.04648 -0.00001 0.00000 0.00136 0.00136 4.04785 R4 2.62367 0.00001 0.00000 -0.00007 -0.00007 2.62360 R5 2.85362 0.00000 0.00000 0.00005 0.00005 2.85367 R6 2.05830 0.00000 0.00000 0.00003 0.00003 2.05833 R7 4.04905 -0.00001 0.00000 -0.00120 -0.00120 4.04785 R8 2.62351 0.00002 0.00000 0.00009 0.00009 2.62360 R9 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R10 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R11 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R12 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R13 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R14 2.02806 0.00001 0.00000 0.00006 0.00006 2.02812 R15 2.64436 0.00002 0.00000 0.00004 0.00004 2.64440 R16 2.66715 0.00001 0.00000 0.00011 0.00011 2.66726 R17 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R18 2.66739 0.00000 0.00000 -0.00013 -0.00013 2.66726 R19 2.74594 0.00000 0.00000 -0.00005 -0.00005 2.74589 R20 2.74584 0.00001 0.00000 0.00006 0.00006 2.74589 R21 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R22 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R23 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R24 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R25 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 A1 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 A2 1.66261 0.00000 0.00000 -0.00032 -0.00032 1.66230 A3 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A4 1.71214 0.00000 0.00000 0.00014 0.00014 1.71227 A5 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A6 1.70265 0.00000 0.00000 -0.00037 -0.00037 1.70227 A7 2.01607 0.00000 0.00000 -0.00005 -0.00005 2.01603 A8 1.66213 0.00000 0.00000 0.00017 0.00017 1.66230 A9 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A10 1.71219 0.00000 0.00000 0.00008 0.00008 1.71228 A11 2.09663 0.00000 0.00000 -0.00008 -0.00008 2.09655 A12 1.70209 0.00000 0.00000 0.00018 0.00018 1.70227 A13 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A14 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A15 1.96886 0.00000 0.00000 0.00003 0.00003 1.96889 A16 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A17 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A18 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A19 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A20 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A21 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A22 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A23 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A24 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 A25 1.53272 0.00000 0.00000 0.00042 0.00042 1.53314 A26 1.88235 0.00000 0.00000 0.00020 0.00020 1.88255 A27 1.77887 0.00000 0.00000 0.00000 0.00000 1.77887 A28 2.29978 0.00000 0.00000 -0.00024 -0.00024 2.29954 A29 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94733 A30 1.90627 0.00000 0.00000 -0.00007 -0.00007 1.90620 A31 1.88274 0.00000 0.00000 -0.00019 -0.00019 1.88255 A32 1.53357 0.00000 0.00000 -0.00043 -0.00043 1.53314 A33 1.77894 0.00000 0.00000 -0.00007 -0.00007 1.77887 A34 2.29934 0.00000 0.00000 0.00020 0.00020 2.29954 A35 1.90613 0.00000 0.00000 0.00007 0.00007 1.90620 A36 1.94719 0.00000 0.00000 0.00014 0.00014 1.94733 A37 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A38 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A39 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A40 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A41 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A42 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89741 A43 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A44 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A45 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A46 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A47 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A48 2.06018 0.00000 0.00000 0.00007 0.00007 2.06025 A49 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A50 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 D1 -0.78696 0.00000 0.00000 -0.00007 -0.00007 -0.78703 D2 1.21759 0.00000 0.00000 -0.00010 -0.00010 1.21749 D3 -2.96171 0.00000 0.00000 0.00001 0.00001 -2.96169 D4 0.98589 0.00000 0.00000 -0.00007 -0.00007 0.98582 D5 2.99044 0.00000 0.00000 -0.00011 -0.00011 2.99033 D6 -1.18886 0.00000 0.00000 0.00001 0.00001 -1.18885 D7 2.76375 0.00000 0.00000 -0.00067 -0.00067 2.76309 D8 -1.51488 0.00000 0.00000 -0.00070 -0.00070 -1.51558 D9 0.58901 0.00000 0.00000 -0.00059 -0.00059 0.58842 D10 1.11688 0.00000 0.00000 -0.00009 -0.00009 1.11678 D11 -1.21268 0.00000 0.00000 -0.00008 -0.00008 -1.21276 D12 3.12278 0.00000 0.00000 -0.00012 -0.00012 3.12265 D13 -3.12882 0.00000 0.00000 -0.00012 -0.00012 -3.12894 D14 0.82481 0.00000 0.00000 -0.00011 -0.00011 0.82470 D15 -1.12292 0.00000 0.00000 -0.00015 -0.00015 -1.12307 D16 -0.99921 0.00000 0.00000 -0.00013 -0.00013 -0.99933 D17 2.95443 0.00000 0.00000 -0.00012 -0.00012 2.95431 D18 1.00669 0.00000 0.00000 -0.00016 -0.00016 1.00654 D19 -0.61883 0.00000 0.00000 0.00047 0.00047 -0.61837 D20 2.71432 0.00000 0.00000 0.00030 0.00030 2.71462 D21 2.95078 0.00000 0.00000 -0.00016 -0.00016 2.95063 D22 0.00075 0.00000 0.00000 -0.00032 -0.00032 0.00043 D23 1.13635 0.00000 0.00000 -0.00010 -0.00010 1.13626 D24 -1.81368 0.00000 0.00000 -0.00026 -0.00026 -1.81394 D25 2.96146 0.00000 0.00000 0.00024 0.00024 2.96169 D26 0.78671 0.00000 0.00000 0.00032 0.00032 0.78703 D27 -1.21780 0.00000 0.00000 0.00031 0.00031 -1.21749 D28 1.18878 0.00000 0.00000 0.00007 0.00007 1.18885 D29 -0.98597 0.00000 0.00000 0.00015 0.00015 -0.98582 D30 -2.99048 0.00000 0.00000 0.00014 0.00014 -2.99033 D31 -0.58818 0.00000 0.00000 -0.00024 -0.00024 -0.58842 D32 -2.76293 0.00000 0.00000 -0.00016 -0.00016 -2.76308 D33 1.51575 0.00000 0.00000 -0.00016 -0.00016 1.51558 D34 1.21291 0.00000 0.00000 -0.00015 -0.00015 1.21276 D35 -1.11668 0.00000 0.00000 -0.00011 -0.00011 -1.11678 D36 -3.12255 0.00000 0.00000 -0.00010 -0.00010 -3.12265 D37 -0.82455 0.00000 0.00000 -0.00015 -0.00015 -0.82470 D38 3.12905 0.00000 0.00000 -0.00011 -0.00011 3.12894 D39 1.12318 0.00000 0.00000 -0.00010 -0.00010 1.12307 D40 -2.95417 0.00000 0.00000 -0.00014 -0.00014 -2.95431 D41 0.99943 0.00000 0.00000 -0.00010 -0.00010 0.99933 D42 -1.00645 0.00000 0.00000 -0.00009 -0.00009 -1.00654 D43 -2.71479 0.00000 0.00000 0.00017 0.00017 -2.71462 D44 0.61827 0.00000 0.00000 0.00010 0.00010 0.61837 D45 -0.00011 0.00000 0.00000 -0.00031 -0.00031 -0.00043 D46 -2.95024 0.00000 0.00000 -0.00039 -0.00039 -2.95063 D47 1.81407 0.00000 0.00000 -0.00012 -0.00012 1.81394 D48 -1.13606 0.00000 0.00000 -0.00020 -0.00020 -1.13626 D49 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D50 2.18070 0.00000 0.00000 0.00041 0.00041 2.18111 D51 -2.08872 0.00000 0.00000 0.00041 0.00041 -2.08831 D52 -2.18165 0.00000 0.00000 0.00054 0.00054 -2.18111 D53 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D54 2.01328 0.00000 0.00000 0.00049 0.00049 2.01377 D55 2.08773 0.00000 0.00000 0.00058 0.00058 2.08831 D56 -2.01429 0.00000 0.00000 0.00052 0.00052 -2.01377 D57 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D58 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D59 1.80822 0.00000 0.00000 -0.00057 -0.00057 1.80765 D60 -1.92031 0.00000 0.00000 0.00029 0.00029 -1.92002 D61 -1.80712 0.00000 0.00000 -0.00052 -0.00052 -1.80765 D62 0.00124 0.00000 0.00000 -0.00124 -0.00124 0.00000 D63 2.55589 0.00000 0.00000 -0.00038 -0.00038 2.55551 D64 1.91982 0.00000 0.00000 0.00020 0.00020 1.92002 D65 -2.55501 0.00000 0.00000 -0.00051 -0.00051 -2.55551 D66 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D67 1.89201 0.00000 0.00000 -0.00011 -0.00011 1.89190 D68 -2.77871 0.00000 0.00000 0.00034 0.00034 -2.77837 D69 -0.09620 0.00000 0.00000 -0.00031 -0.00031 -0.09651 D70 -1.89187 0.00000 0.00000 -0.00002 -0.00002 -1.89190 D71 0.09676 0.00000 0.00000 -0.00025 -0.00025 0.09651 D72 2.77792 0.00000 0.00000 0.00045 0.00045 2.77837 D73 0.15251 0.00000 0.00000 0.00015 0.00015 0.15266 D74 -1.88912 0.00000 0.00000 0.00016 0.00016 -1.88896 D75 2.17538 0.00000 0.00000 0.00013 0.00013 2.17551 D76 -0.15272 0.00000 0.00000 0.00006 0.00006 -0.15266 D77 1.88886 0.00000 0.00000 0.00010 0.00010 1.88896 D78 -2.17558 0.00000 0.00000 0.00007 0.00007 -2.17551 D79 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D80 2.95175 0.00000 0.00000 -0.00007 -0.00007 2.95167 D81 -2.95137 0.00000 0.00000 -0.00030 -0.00030 -2.95167 D82 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.810780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,13) 2.1413 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0892 -DE/DX = 0.0 ! ! R7 R(2,11) 2.1427 -DE/DX = 0.0 ! ! R8 R(2,20) 1.3883 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1057 -DE/DX = 0.0 ! ! R10 R(3,5) 1.1113 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5426 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1057 -DE/DX = 0.0 ! ! R13 R(6,8) 1.1113 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0732 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3993 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4114 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4115 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4531 -DE/DX = 0.0 ! ! R20 R(16,17) 1.453 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0972 -DE/DX = 0.0 ! ! R23 R(20,21) 1.086 -DE/DX = 0.0 ! ! R24 R(20,22) 1.408 -DE/DX = 0.0 ! ! R25 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(3,1,10) 115.509 -DE/DX = 0.0 ! ! A2 A(3,1,13) 95.2607 -DE/DX = 0.0 ! ! A3 A(3,1,22) 119.9961 -DE/DX = 0.0 ! ! A4 A(10,1,13) 98.0983 -DE/DX = 0.0 ! ! A5 A(10,1,22) 120.1208 -DE/DX = 0.0 ! ! A6 A(13,1,22) 97.5544 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5125 -DE/DX = 0.0 ! ! A8 A(6,2,11) 95.2328 -DE/DX = 0.0 ! ! A9 A(6,2,20) 120.009 -DE/DX = 0.0 ! ! A10 A(9,2,11) 98.1015 -DE/DX = 0.0 ! ! A11 A(9,2,20) 120.1279 -DE/DX = 0.0 ! ! A12 A(11,2,20) 97.5223 -DE/DX = 0.0 ! ! A13 A(1,3,4) 111.0959 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.6413 -DE/DX = 0.0 ! ! A15 A(1,3,6) 112.8073 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.3429 -DE/DX = 0.0 ! ! A17 A(4,3,6) 110.4194 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.2056 -DE/DX = 0.0 ! ! A19 A(2,6,3) 112.8088 -DE/DX = 0.0 ! ! A20 A(2,6,7) 111.0941 -DE/DX = 0.0 ! ! A21 A(2,6,8) 107.6429 -DE/DX = 0.0 ! ! A22 A(3,6,7) 110.4196 -DE/DX = 0.0 ! ! A23 A(3,6,8) 109.206 -DE/DX = 0.0 ! ! A24 A(7,6,8) 105.3409 -DE/DX = 0.0 ! ! A25 A(2,11,12) 87.8185 -DE/DX = 0.0 ! ! A26 A(2,11,13) 107.8507 -DE/DX = 0.0 ! ! A27 A(2,11,15) 101.9215 -DE/DX = 0.0 ! ! A28 A(12,11,13) 131.7677 -DE/DX = 0.0 ! ! A29 A(12,11,15) 111.5757 -DE/DX = 0.0 ! ! A30 A(13,11,15) 109.2212 -DE/DX = 0.0 ! ! A31 A(1,13,11) 107.8731 -DE/DX = 0.0 ! ! A32 A(1,13,14) 87.8673 -DE/DX = 0.0 ! ! A33 A(1,13,16) 101.9256 -DE/DX = 0.0 ! ! A34 A(11,13,14) 131.7423 -DE/DX = 0.0 ! ! A35 A(11,13,16) 109.2132 -DE/DX = 0.0 ! ! A36 A(14,13,16) 111.5658 -DE/DX = 0.0 ! ! A37 A(11,15,17) 107.1307 -DE/DX = 0.0 ! ! A38 A(13,16,17) 107.1301 -DE/DX = 0.0 ! ! A39 A(15,17,16) 106.4973 -DE/DX = 0.0 ! ! A40 A(15,17,18) 108.7107 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.0666 -DE/DX = 0.0 ! ! A42 A(16,17,18) 108.7159 -DE/DX = 0.0 ! ! A43 A(16,17,19) 108.0673 -DE/DX = 0.0 ! ! A44 A(18,17,19) 116.3555 -DE/DX = 0.0 ! ! A45 A(2,20,21) 120.8897 -DE/DX = 0.0 ! ! A46 A(2,20,22) 118.0443 -DE/DX = 0.0 ! ! A47 A(21,20,22) 120.1447 -DE/DX = 0.0 ! ! A48 A(1,22,20) 118.0394 -DE/DX = 0.0 ! ! A49 A(1,22,23) 120.8901 -DE/DX = 0.0 ! ! A50 A(20,22,23) 120.1482 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -45.0897 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 69.7627 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -169.6934 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 56.4873 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 171.3396 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -68.1164 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 158.3514 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -86.7962 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 33.7477 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 63.9922 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -69.4813 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 178.9219 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -179.2684 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) 47.2581 -DE/DX = 0.0 ! ! D15 D(10,1,13,16) -64.3388 -DE/DX = 0.0 ! ! D16 D(22,1,13,11) -57.2503 -DE/DX = 0.0 ! ! D17 D(22,1,13,14) 169.2762 -DE/DX = 0.0 ! ! D18 D(22,1,13,16) 57.6793 -DE/DX = 0.0 ! ! D19 D(3,1,22,20) -35.4566 -DE/DX = 0.0 ! ! D20 D(3,1,22,23) 155.5188 -DE/DX = 0.0 ! ! D21 D(10,1,22,20) 169.0675 -DE/DX = 0.0 ! ! D22 D(10,1,22,23) 0.0429 -DE/DX = 0.0 ! ! D23 D(13,1,22,20) 65.1083 -DE/DX = 0.0 ! ! D24 D(13,1,22,23) -103.9163 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) 169.6791 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 45.0754 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -69.7746 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 68.1119 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -56.4917 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -171.3417 -DE/DX = 0.0 ! ! D31 D(20,2,6,3) -33.7004 -DE/DX = 0.0 ! ! D32 D(20,2,6,7) -158.3041 -DE/DX = 0.0 ! ! D33 D(20,2,6,8) 86.846 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 69.4945 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -63.9808 -DE/DX = 0.0 ! ! D36 D(6,2,11,15) -178.909 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) -47.2432 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 179.2815 -DE/DX = 0.0 ! ! D39 D(9,2,11,15) 64.3532 -DE/DX = 0.0 ! ! D40 D(20,2,11,12) -169.2615 -DE/DX = 0.0 ! ! D41 D(20,2,11,13) 57.2632 -DE/DX = 0.0 ! ! D42 D(20,2,11,15) -57.6651 -DE/DX = 0.0 ! ! D43 D(6,2,20,21) -155.5461 -DE/DX = 0.0 ! ! D44 D(6,2,20,22) 35.4241 -DE/DX = 0.0 ! ! D45 D(9,2,20,21) -0.0064 -DE/DX = 0.0 ! ! D46 D(9,2,20,22) -169.0362 -DE/DX = 0.0 ! ! D47 D(11,2,20,21) 103.9384 -DE/DX = 0.0 ! ! D48 D(11,2,20,22) -65.0914 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) -0.0267 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 124.9449 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -119.6747 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -124.9995 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) -0.0278 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 115.3526 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 119.6181 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -115.4103 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) -0.0299 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0081 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) 103.6033 -DE/DX = 0.0 ! ! D60 D(2,11,13,16) -110.0256 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) -103.5406 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) 0.0709 -DE/DX = 0.0 ! ! D63 D(12,11,13,16) 146.4419 -DE/DX = 0.0 ! ! D64 D(15,11,13,1) 109.9975 -DE/DX = 0.0 ! ! D65 D(15,11,13,14) -146.3911 -DE/DX = 0.0 ! ! D66 D(15,11,13,16) -0.02 -DE/DX = 0.0 ! ! D67 D(2,11,15,17) 108.4043 -DE/DX = 0.0 ! ! D68 D(12,11,15,17) -159.2085 -DE/DX = 0.0 ! ! D69 D(13,11,15,17) -5.5119 -DE/DX = 0.0 ! ! D70 D(1,13,16,17) -108.3964 -DE/DX = 0.0 ! ! D71 D(11,13,16,17) 5.5438 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 159.1634 -DE/DX = 0.0 ! ! D73 D(11,15,17,16) 8.7383 -DE/DX = 0.0 ! ! D74 D(11,15,17,18) -108.2386 -DE/DX = 0.0 ! ! D75 D(11,15,17,19) 124.6403 -DE/DX = 0.0 ! ! D76 D(13,16,17,15) -8.7501 -DE/DX = 0.0 ! ! D77 D(13,16,17,18) 108.2234 -DE/DX = 0.0 ! ! D78 D(13,16,17,19) -124.6517 -DE/DX = 0.0 ! ! D79 D(2,20,22,1) 0.0135 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 169.1226 -DE/DX = 0.0 ! ! D81 D(21,20,22,1) -169.1011 -DE/DX = 0.0 ! ! 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IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 17:06:02 2017.